123
Coordinates from ORCA-job /scratch/magstr/orcajob__5677971-KfrN/orca E -6456.846879157835
  N      -3.244111     -3.373825      1.796583
  C      -2.850450     -4.382801      0.819572
  C      -2.597548     -5.716740      1.503448
  N      -3.640034     -5.974866      2.512698
  C      -4.926020     -6.376231      1.905888
  C      -6.067855     -6.063699      2.860605
  N      -5.859908     -4.747179      3.455058
  Mo     -4.053904     -3.936451      3.567849
  N      -2.957267     -4.872079      4.925182
  C      -2.296718     -6.128324      4.555339
  C      -3.179165     -6.893993      3.577390
  H      -2.113751     -6.763164      5.435684
  H      -1.302701     -5.939520      4.112565
  H      -4.067838     -7.258058      4.111537
  H      -2.652672     -7.766294      3.144868
  H      -7.017453     -6.117751      2.297367
  H      -6.133256     -6.843812      3.645544
  H      -5.048028     -5.779461      0.991561
  H      -4.917930     -7.445348      1.621395
  H      -1.915055     -4.101415      0.307636
  H      -3.614199     -4.500440      0.022412
  H      -1.635196     -5.667881      2.028990
  H      -2.547024     -6.542457      0.768076
  C      -2.986247     -1.703060     -0.069576
  C      -2.935085     -1.981468      1.436283
  C      -1.600502     -1.484257      2.071338
  C      -0.397000     -2.321339      1.753001
  C      -0.116622     -3.460839      2.525352
  C       0.973232     -4.278277      2.240446
  C       1.840988     -3.978728      1.180680
  C       3.045078     -4.853421      0.905223
  C       3.884040     -5.141597      2.133515
  C       4.314151     -4.095855      2.964446
  C       5.096139     -4.352403      4.090753
  C       5.460880     -5.663100      4.412576
  C       5.033629     -6.711911      3.597249
  C       4.250410     -6.451133      2.468610
  C       1.572075     -2.838630      0.413605
  C       0.468632     -2.026343      0.691315
  C      -7.687688     -5.089855      5.135879
  C      -7.040714     -4.160146      4.106435
  C      -8.063837     -3.653919      3.053884
  C      -9.101468     -2.741245      3.648890
  C     -10.408565     -3.176114      3.912757
  C     -11.344969     -2.328836      4.503240
  C     -11.008326     -1.012292      4.847853
  C     -12.027568     -0.101578      5.497732
  C     -12.506993     -0.606377      6.843154
  C     -13.863753     -0.858459      7.078538
  C     -14.302154     -1.327039      8.320661
  C     -13.383975     -1.550277      9.347542
  C     -12.025623     -1.303285      9.123296
  C     -11.592885     -0.838553      7.881871
  C      -9.704586     -0.575217      4.585002
  C      -8.767044     -1.425017      3.996071
  C      -3.575884     -5.528774      7.251381
  C      -2.919830     -4.481578      6.343401
  C      -1.520520     -4.016395      6.843693
  C      -0.386779     -5.008077      6.799302
  C      -0.296433     -6.081485      7.698637
  C       0.741625     -7.011052      7.607630
  C       1.732996     -6.896882      6.625241
  C       2.865724     -7.886186      6.541183
  C       4.176747     -7.433347      7.163044
  C       5.319105     -8.233341      7.005828
  C       6.548374     -7.842915      7.535375
  C       6.658124     -6.638555      8.238650
  C       5.526721     -5.840214      8.409130
  C       4.296016     -6.235730      7.876211
  C       1.666864     -5.805126      5.748195
  C       0.628198     -4.879960      5.839182
  H      -3.930542     -2.062340     -0.503283
  H      -2.155050     -2.168778     -0.617268
  H      -2.926433     -0.618231     -0.238519
  H      -3.715646     -1.362394      1.903673
  H      -1.438259     -0.441881      1.752021
  H      -1.764696     -1.479753      3.159436
  H      -0.776707     -3.696001      3.362554
  H       1.174085     -5.149382      2.868470
  H       3.669458     -4.364120      0.139378
  H       2.720303     -5.812585      0.468393
  H       4.019425     -3.070700      2.728387
  H       5.416817     -3.526247      4.728294
  H       6.057910     -5.867150      5.302338
  H       5.304247     -7.739673      3.847300
  H       3.914215     -7.277361      1.836796
  H       2.245133     -2.576009     -0.406891
  H       0.287979     -1.136248      0.083383
  H      -6.939010     -5.432753      5.864711
  H      -8.482159     -4.560076      5.679992
  H      -8.141852     -5.973379      4.662332
  H      -6.675466     -3.271738      4.640109
  H      -7.489926     -3.115331      2.283755
  H      -8.555010     -4.509912      2.565049
  H     -10.694292     -4.197962      3.650223
  H     -12.354391     -2.694660      4.707315
  H     -11.583624      0.899810      5.617585
  H     -12.898623      0.017155      4.833765
  H     -14.585588     -0.685121      6.276477
  H     -15.364369     -1.519145      8.483996
  H     -13.722689     -1.916572     10.318192
  H     -11.300285     -1.476019      9.920769
  H     -10.529106     -0.659439      7.707950
  H      -9.421260      0.448601      4.842474
  H      -7.754536     -1.061342      3.800054
  H      -4.601911     -5.724463      6.907548
  H      -3.032612     -6.483963      7.264777
  H      -3.622162     -5.161347      8.287423
  H      -3.540319     -3.575756      6.400808
  H      -1.246282     -3.134669      6.245000
  H      -1.661383     -3.666671      7.880566
  H      -1.044873     -6.191854      8.485930
  H       0.786848     -7.840752      8.318112
  H       3.063093     -8.125254      5.482641
  H       2.561473     -8.833125      7.017443
  H       5.242561     -9.170926      6.448534
  H       7.426218     -8.476577      7.394429
  H       7.620104     -6.327237      8.649375
  H       5.599476     -4.898750      8.957150
  H       3.419842     -5.598154      8.003042
  H       2.446884     -5.673030      4.993664
  H       0.599526     -4.037358      5.145595
  N      -4.227234     -2.258708      4.217271
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5677971-KfrN/orca E -6456.854001613649
  N      -3.258752     -3.382306      1.891549
  C      -2.858839     -4.384485      0.904715
  C      -2.600027     -5.730071      1.567202
  N      -3.636274     -6.002799      2.577576
  C      -4.926709     -6.403136      1.985619
  C      -6.060521     -6.088128      2.954500
  N      -5.864756     -4.765332      3.539395
  Mo     -4.061373     -3.950420      3.652846
  N      -2.939771     -4.887184      4.993279
  C      -2.290908     -6.149163      4.616620
  C      -3.172769     -6.919375      3.640483
  H      -2.101359     -6.781633      5.496621
  H      -1.299920     -5.960468      4.168341
  H      -4.059552     -7.285202      4.176383
  H      -2.644022     -7.790657      3.209080
  H      -7.013028     -6.145592      2.398728
  H      -6.119759     -6.864153      3.743270
  H      -5.059776     -5.807463      1.071767
  H      -4.922520     -7.472397      1.701631
  H      -1.927088     -4.090599      0.394360
  H      -3.623322     -4.491186      0.109073
  H      -1.635550     -5.684035      2.089596
  H      -2.547820     -6.544812      0.819814
  C      -3.057404     -1.700825      0.024303
  C      -2.978311     -1.982477      1.528540
  C      -1.640374     -1.477570      2.144330
  C      -0.433341     -2.304558      1.808571
  C      -0.129869     -3.438732      2.579612
  C       0.964264     -4.245531      2.282102
  C       1.814449     -3.939424      1.210122
  C       3.025065     -4.801100      0.922928
  C       3.879612     -5.077235      2.143268
  C       4.307355     -4.024858      2.967083
  C       5.102245     -4.270534      4.086769
  C       5.482219     -5.576776      4.409154
  C       5.057423     -6.632079      3.600981
  C       4.261659     -6.382168      2.478695
  C       1.522412     -2.804850      0.443447
  C       0.413898     -2.003674      0.733849
  C      -7.723385     -5.076105      5.187621
  C      -7.059165     -4.163927      4.154318
  C      -8.061761     -3.678092      3.073254
  C      -9.109690     -2.754804      3.632529
  C     -10.423126     -3.183164      3.874785
  C     -11.369846     -2.324919      4.432034
  C     -11.036880     -1.004212      4.764032
  C     -12.067374     -0.081324      5.378065
  C     -12.576376     -0.563933      6.720711
  C     -13.938371     -0.809829      6.931236
  C     -14.404028     -1.257823      8.171052
  C     -13.508298     -1.466251      9.220633
  C     -12.144983     -1.225150      9.021383
  C     -11.684996     -0.781057      7.782197
  C      -9.726395     -0.574302      4.523271
  C      -8.778335     -1.434674      3.967633
  C      -3.488278     -5.514010      7.338158
  C      -2.848534     -4.480131      6.405033
  C      -1.429350     -4.028478      6.861132
  C      -0.308770     -5.034404      6.795161
  C      -0.212176     -6.106489      7.695529
  C       0.812311     -7.049012      7.585034
  C       1.784386     -6.949148      6.581950
  C       2.903362     -7.952037      6.476828
  C       4.232223     -7.513163      7.070206
  C       5.361524     -8.326943      6.891269
  C       6.606099     -7.949794      7.394024
  C       6.744695     -6.745146      8.091632
  C       5.626552     -5.933065      8.283595
  C       4.380448     -6.315317      7.777564
  C       1.713707     -5.858127      5.704502
  C       0.688446     -4.920212      5.814847
  H      -4.003918     -2.070684     -0.395396
  H      -2.228942     -2.152671     -0.539399
  H      -3.015637     -0.614936     -0.140495
  H      -3.757718     -1.378817      2.014237
  H      -1.493490     -0.434535      1.822511
  H      -1.789690     -1.474231      3.234320
  H      -0.774880     -3.677205      3.427335
  H       1.183672     -5.111867      2.910471
  H       3.635665     -4.306832      0.149255
  H       2.706053     -5.764760      0.491868
  H       4.000680     -3.003254      2.730829
  H       5.420977     -3.439442      4.718807
  H       6.089172     -5.772501      5.294050
  H       5.339659     -7.656522      3.851819
  H       3.927410     -7.213508      1.852560
  H       2.181726     -2.536886     -0.386347
  H       0.215762     -1.116908      0.126631
  H      -6.988435     -5.404306      5.937030
  H      -8.527454     -4.536056      5.705975
  H      -8.168777     -5.968770      4.722642
  H      -6.703360     -3.265572      4.676989
  H      -7.472862     -3.152512      2.305570
  H      -8.543984     -4.542627      2.590037
  H     -10.705992     -4.208150      3.621088
  H     -12.384506     -2.685150      4.619592
  H     -11.623427      0.920757      5.491793
  H     -12.923908      0.029172      4.694036
  H     -14.642668     -0.647927      6.111382
  H     -15.469893     -1.445392      8.314839
  H     -13.868306     -1.816311     10.189631
  H     -11.437082     -1.386164      9.836783
  H     -10.617456     -0.606257      7.628184
  H      -9.445442      0.452093      4.772626
  H      -7.760154     -1.077433      3.790997
  H      -4.526441     -5.700327      7.027108
  H      -2.955310     -6.475138      7.343060
  H      -3.498637     -5.137347      8.371165
  H      -3.457386     -3.567823      6.473612
  H      -1.161107     -3.154312      6.248741
  H      -1.537958     -3.669351      7.898437
  H      -0.944880     -6.205860      8.498917
  H       0.862459     -7.877293      8.296804
  H       3.076024     -8.195696      5.414977
  H       2.597765     -8.894218      6.961554
  H       5.262287     -9.264930      6.338239
  H       7.473303     -8.594102      7.236516
  H       7.718635     -6.444288      8.481394
  H       5.721791     -4.991254      8.827532
  H       3.514716     -5.667109      7.921138
  H       2.480642     -5.735851      4.935032
  H       0.658920     -4.076168      5.123565
  N      -4.262223     -2.322041      4.322001
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5677971-KfrN/orca E -6456.860370523596
  N      -3.234929     -3.344027      2.008813
  C      -2.831202     -4.311595      0.982031
  C      -2.599097     -5.692381      1.582527
  N      -3.647001     -5.993570      2.563189
  C      -4.938393     -6.345833      1.952519
  C      -6.080266     -6.027674      2.920027
  N      -5.891557     -4.720233      3.546816
  Mo     -4.077793     -3.939098      3.716307
  N      -2.963128     -4.935086      5.029362
  C      -2.324708     -6.192041      4.612129
  C      -3.201870     -6.936574      3.604524
  H      -2.146194     -6.849058      5.475713
  H      -1.329207     -5.994545      4.178285
  H      -4.095126     -7.312571      4.122222
  H      -2.670062     -7.799449      3.160324
  H      -7.024124     -6.050153      2.348936
  H      -6.166042     -6.822855      3.685692
  H      -5.054585     -5.721549      1.054808
  H      -4.957935     -7.406645      1.637088
  H      -1.887983     -4.003161      0.503520
  H      -3.584092     -4.361305      0.172680
  H      -1.643883     -5.677683      2.122193
  H      -2.539677     -6.471507      0.798689
  C      -2.994220     -1.568834      0.222068
  C      -2.918737     -1.933160      1.707849
  C      -1.557722     -1.519869      2.339761
  C      -0.384910     -2.365601      1.920615
  C      -0.097905     -3.567000      2.592159
  C       0.951041     -4.388773      2.189146
  C       1.777802     -4.031381      1.114236
  C       2.935809     -4.921037      0.711173
  C       3.806485     -5.351764      1.873204
  C       4.318499     -4.407637      2.776083
  C       5.126653     -4.804143      3.841992
  C       5.433309     -6.155391      4.030642
  C       4.922870     -7.103422      3.143547
  C       4.116881     -6.702370      2.074489
  C       1.510361     -2.826113      0.455369
  C       0.442771     -2.011472      0.846277
  C      -7.789533     -5.064921      5.135774
  C      -7.098298     -4.125497      4.146720
  C      -8.070849     -3.600486      3.057539
  C      -9.122659     -2.684131      3.621355
  C     -10.445889     -3.105190      3.818590
  C     -11.396359     -2.253652      4.379996
  C     -11.056345     -0.948122      4.761119
  C     -12.090475     -0.032228      5.379505
  C     -12.636731     -0.549672      6.694127
  C     -14.006143     -0.784802      6.865386
  C     -14.506148     -1.264946      8.079535
  C     -13.637889     -1.516950      9.142567
  C     -12.267490     -1.287005      8.982438
  C     -11.773186     -0.810688      7.768695
  C      -9.735663     -0.526427      4.565280
  C      -8.783521     -1.379379      4.005500
  C      -3.507908     -5.666029      7.334072
  C      -2.870797     -4.582861      6.457119
  C      -1.466654     -4.122937      6.948838
  C      -0.297804     -5.069747      6.863287
  C      -0.153326     -6.176428      7.714279
  C       0.935255     -7.043194      7.587009
  C       1.926452     -6.826480      6.620683
  C       3.123492     -7.734475      6.507869
  C       4.388363     -7.223007      7.178927
  C       5.588221     -7.929717      7.005212
  C       6.776128     -7.481330      7.581569
  C       6.785153     -6.312631      8.350432
  C       5.595738     -5.607755      8.538081
  C       4.407472     -6.060279      7.956878
  C       1.800843     -5.703865      5.791378
  C       0.709671     -4.846181      5.913879
  H      -3.954302     -1.882524     -0.212327
  H      -2.183558     -2.015884     -0.370480
  H      -2.917605     -0.477555      0.118508
  H      -3.677035     -1.337655      2.231681
  H      -1.377813     -0.465056      2.080837
  H      -1.692013     -1.580213      3.429693
  H      -0.719674     -3.851587      3.444034
  H       1.154262     -5.311579      2.736591
  H       3.547845     -4.391806     -0.037782
  H       2.557383     -5.826484      0.208646
  H       4.068600     -3.352203      2.645121
  H       5.512584     -4.056270      4.537367
  H       6.049288     -6.469034      4.874178
  H       5.144118     -8.161955      3.292529
  H       3.714756     -7.450267      1.386093
  H       2.151827     -2.516869     -0.373990
  H       0.259464     -1.073787      0.315854
  H      -7.074006     -5.418489      5.892527
  H      -8.601932     -4.533573      5.649800
  H      -8.229311     -5.941350      4.635554
  H      -6.747674     -3.245332      4.701632
  H      -7.459342     -3.056706      2.320810
  H      -8.549826     -4.444818      2.536428
  H     -10.733854     -4.118369      3.525956
  H     -12.419198     -2.607431      4.532129
  H     -11.637497      0.960153      5.534910
  H     -12.929213      0.110368      4.679476
  H     -14.689063     -0.588696      6.034952
  H     -15.577272     -1.443383      8.192718
  H     -14.024718     -1.892144     10.091633
  H     -11.580839     -1.481955      9.808540
  H     -10.700292     -0.644673      7.645014
  H      -9.449132      0.488066      4.853738
  H      -7.757499     -1.029333      3.865306
  H      -4.541054     -5.848286      7.004511
  H      -2.965223     -6.620932      7.302018
  H      -3.531610     -5.334737      8.382061
  H      -3.489994     -3.681937      6.561033
  H      -1.218382     -3.213572      6.380622
  H      -1.604843     -3.813253      7.998295
  H      -0.893962     -6.360277      8.494976
  H       1.025787     -7.897804      8.262717
  H       3.354010     -7.906764      5.442006
  H       2.878086     -8.721999      6.932744
  H       5.589775     -8.839135      6.398185
  H       7.700143     -8.041898      7.427066
  H       7.714282     -5.956412      8.798536
  H       5.589719     -4.694929      9.136960
  H       3.485221     -5.494890      8.098267
  H       2.577479     -5.491412      5.052225
  H       0.637387     -3.972949      5.261085
  N      -4.311616     -2.450157      4.447837
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5677971-KfrN/orca E -6456.860298480041
  N      -3.285858     -3.407253      1.917261
  C      -2.909185     -4.403120      0.906719
  C      -2.651972     -5.768388      1.534790
  N      -3.666522     -6.051988      2.554111
  C      -4.977328     -6.417179      1.997349
  C      -6.089977     -6.067137      2.986328
  N      -5.890907     -4.738429      3.565642
  Mo     -4.073898     -3.946582      3.663300
  N      -2.910675     -4.907570      4.967784
  C      -2.285899     -6.178113      4.572755
  C      -3.188840     -6.954868      3.614662
  H      -2.082837     -6.807598      5.451765
  H      -1.301537     -5.995769      4.105032
  H      -4.066218     -7.314900      4.170042
  H      -2.664572     -7.832915      3.190065
  H      -7.050596     -6.111708      2.442664
  H      -6.150190     -6.837447      3.779626
  H      -5.121580     -5.821258      1.084546
  H      -5.013995     -7.487690      1.716149
  H      -1.985996     -4.099780      0.387333
  H      -3.691468     -4.478455      0.126443
  H      -1.678903     -5.737466      2.041151
  H      -2.611964     -6.563194      0.765003
  C      -3.145807     -1.736160      0.035918
  C      -3.021787     -2.001645      1.538024
  C      -1.668469     -1.475150      2.106718
  C      -0.460864     -2.295572      1.749882
  C      -0.078206     -3.379005      2.558080
  C       1.015246     -4.173293      2.229651
  C       1.782114     -3.910981      1.085641
  C       2.983568     -4.774262      0.768228
  C       3.915788     -4.954271      1.946837
  C       4.412597     -3.839484      2.638981
  C       5.276108     -3.997891      3.722337
  C       5.644904     -5.277349      4.147501
  C       5.139306     -6.394019      3.480658
  C       4.289535     -6.231209      2.382862
  C       1.415526     -2.823944      0.284598
  C       0.312893     -2.028853      0.611892
  C      -7.751572     -5.044282      5.205784
  C      -7.088909     -4.134014      4.170382
  C      -8.089452     -3.654525      3.085954
  C      -9.137528     -2.728892      3.642914
  C     -10.451772     -3.155194      3.883148
  C     -11.398028     -2.294667      4.438149
  C     -11.062864     -0.974333      4.769052
  C     -12.092271     -0.048292      5.380379
  C     -12.603792     -0.526762      6.723513
  C     -13.966456     -0.769829      6.933147
  C     -14.434397     -1.213877      8.173526
  C     -13.540364     -1.421139      9.224780
  C     -12.176447     -1.182693      9.026540
  C     -11.714152     -0.742463      7.786838
  C      -9.751260     -0.547000      4.529855
  C      -8.803161     -1.409031      3.976748
  C      -3.423740     -5.533739      7.317116
  C      -2.767386     -4.512471      6.379588
  C      -1.333481     -4.109200      6.823992
  C      -0.231091     -5.135086      6.764541
  C      -0.173542     -6.221396      7.650266
  C       0.848133     -7.168750      7.561816
  C       1.865408     -7.053463      6.606288
  C       2.996867     -8.048686      6.553520
  C       4.268147     -7.623122      7.271470
  C       5.410373     -8.433190      7.176765
  C       6.601294     -8.073486      7.806591
  C       6.671769     -6.890849      8.550243
  C       5.539406     -6.083108      8.659870
  C       4.347432     -6.447692      8.026205
  C       1.828317     -5.952702      5.738032
  C       0.795734     -5.017779      5.815449
  H      -4.100770     -2.117100     -0.353701
  H      -2.330063     -2.186748     -0.545974
  H      -3.118851     -0.650956     -0.138310
  H      -3.795525     -1.405523      2.040657
  H      -1.544218     -0.440037      1.749738
  H      -1.778062     -1.438728      3.200677
  H      -0.652234     -3.588588      3.463388
  H       1.297755     -4.999905      2.885596
  H       3.533956     -4.333785     -0.079563
  H       2.648024     -5.769332      0.431816
  H       4.110998     -2.837459      2.325138
  H       5.653373     -3.119095      4.248874
  H       6.299732     -5.402915      5.009401
  H       5.395229     -7.396825      3.828369
  H       3.892831     -7.109054      1.866294
  H       2.011045     -2.586239     -0.600779
  H       0.054744     -1.178782     -0.024618
  H      -7.017169     -5.365844      5.958520
  H      -8.558167     -4.502253      5.719126
  H      -8.193909     -5.940592      4.745260
  H      -6.732900     -3.232787      4.687261
  H      -7.499477     -3.130779      2.317592
  H      -8.572080     -4.519647      2.604394
  H     -10.735809     -4.179950      3.630327
  H     -12.413528     -2.652839      4.624876
  H     -11.646199      0.953015      5.492659
  H     -12.947783      0.062940      4.695190
  H     -14.669643     -0.608764      6.112143
  H     -15.500740     -1.399354      8.316438
  H     -13.902136     -1.768149     10.194212
  H     -11.469729     -1.342635      9.843184
  H     -10.646138     -0.569352      7.634084
  H      -9.468757      0.479199      4.778529
  H      -7.784234     -1.054051      3.801672
  H      -4.472434     -5.683774      7.022968
  H      -2.922745     -6.511505      7.308994
  H      -3.403776     -5.162355      8.352684
  H      -3.346132     -3.582753      6.466570
  H      -1.040682     -3.237840      6.218363
  H      -1.437147     -3.753999      7.863449
  H      -0.933134     -6.327029      8.427458
  H       0.869346     -8.005140      8.265466
  H       3.256884     -8.263748      5.501125
  H       2.661005     -9.004052      6.990029
  H       5.364214     -9.355342      6.590934
  H       7.479994     -8.714809      7.713807
  H       7.603770     -6.604151      9.040328
  H       5.581109     -5.158909      9.239623
  H       3.470483     -5.804078      8.109633
  H       2.624974     -5.821190      5.001516
  H       0.789031     -4.165484      5.131367
  N      -4.311163     -2.474624      4.371892
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5677971-KfrN/orca E -6456.861833775190
  N      -3.287636     -3.372142      2.010720
  C      -2.899406     -4.374117      1.013988
  C      -2.610064     -5.726694      1.658165
  N      -3.607338     -6.031542      2.692054
  C      -4.915616     -6.438568      2.159113
  C      -6.026163     -6.099370      3.149390
  N      -5.857577     -4.750418      3.686883
  Mo     -4.059210     -3.909707      3.772281
  N      -2.860210     -4.824018      5.080787
  C      -2.214272     -6.088478      4.707061
  C      -3.102865     -6.899440      3.769531
  H      -1.989188     -6.697868      5.595449
  H      -1.237232     -5.895250      4.226986
  H      -3.969628     -7.268542      4.336025
  H      -2.558739     -7.775066      3.363579
  H      -6.990010     -6.190704      2.615542
  H      -6.055596     -6.849165      3.964524
  H      -5.082565     -5.867224      1.234859
  H      -4.934041     -7.515652      1.901737
  H      -1.986391     -4.059871      0.482702
  H      -3.687053     -4.477568      0.240742
  H      -1.631314     -5.670187      2.153235
  H      -2.557549     -6.525156      0.892130
  C      -3.185707     -1.714409      0.116590
  C      -3.037076     -1.968482      1.618695
  C      -1.682102     -1.435351      2.173932
  C      -0.473065     -2.249192      1.822046
  C      -0.129332     -3.352057      2.618049
  C       0.968632     -4.148441      2.313488
  C       1.780350     -3.864830      1.206376
  C       2.993408     -4.723425      0.923262
  C       3.862548     -4.938708      2.144758
  C       4.312060     -3.842772      2.897093
  C       5.108830     -4.028616      4.026192
  C       5.465349     -5.318065      4.431417
  C       5.016820     -6.416810      3.696830
  C       4.223528     -6.226163      2.561009
  C       1.446853     -2.761644      0.411274
  C       0.334968     -1.968210      0.711844
  C      -7.744303     -5.025273      5.306690
  C      -7.077971     -4.148577      4.244066
  C      -8.067400     -3.737844      3.121378
  C      -9.144523     -2.810338      3.616980
  C     -10.454747     -3.252760      3.849521
  C     -11.429318     -2.389117      4.347817
  C     -11.128036     -1.048936      4.627515
  C     -12.188309     -0.119337      5.177642
  C     -12.716368     -0.549322      6.530792
  C     -14.077621     -0.811969      6.725204
  C     -14.560851     -1.210734      7.975057
  C     -13.683803     -1.352311      9.051218
  C     -12.321402     -1.093849      8.868399
  C     -11.843781     -0.698931      7.619288
  C      -9.820768     -0.604927      4.395837
  C      -8.844518     -1.470413      3.899737
  C      -3.278448     -5.342535      7.485197
  C      -2.658758     -4.374686      6.467585
  C      -1.194878     -3.982923      6.812665
  C      -0.137218     -5.055043      6.733278
  C      -0.059292     -6.093355      7.673612
  C       0.909661     -7.092219      7.564814
  C       1.843851     -7.088150      6.521655
  C       2.909703     -8.149803      6.431810
  C       4.271915     -7.755278      6.981904
  C       5.351312     -8.639949      6.830904
  C       6.620287     -8.314655      7.308473
  C       6.835299     -7.090969      7.950727
  C       5.768664     -6.206257      8.111714
  C       4.497429     -6.536668      7.631457
  C       1.790158     -6.035749      5.596965
  C       0.820493     -5.039033      5.707128
  H      -4.146006     -2.100221     -0.254519
  H      -2.378668     -2.168607     -0.473933
  H      -3.163557     -0.630462     -0.067981
  H      -3.804874     -1.369151      2.129862
  H      -1.562667     -0.396843      1.823458
  H      -1.786190     -1.406282      3.268905
  H      -0.743605     -3.578541      3.491346
  H       1.220711     -4.991328      2.961775
  H       3.587520     -4.258179      0.119516
  H       2.672959     -5.706264      0.539371
  H       4.020343     -2.833559      2.597236
  H       5.447014     -3.163936      4.600443
  H       6.073456     -5.465591      5.324412
  H       5.274618     -7.427646      4.018980
  H       3.869291     -7.089954      1.992708
  H       2.076068     -2.509380     -0.446374
  H       0.104942     -1.103117      0.084861
  H      -7.018925     -5.298080      6.086694
  H      -8.572193     -4.478985      5.780803
  H      -8.159106     -5.949573      4.877574
  H      -6.749802     -3.218483      4.728559
  H      -7.473916     -3.236849      2.340609
  H      -8.523417     -4.633265      2.670785
  H     -10.712793     -4.293160      3.636167
  H     -12.440954     -2.760262      4.530010
  H     -11.765341      0.895316      5.254004
  H     -13.032080     -0.056668      4.472096
  H     -14.767583     -0.702167      5.884773
  H     -15.625789     -1.412391      8.105902
  H     -14.057548     -1.663843     10.028110
  H     -11.627899     -1.202543      9.704564
  H     -10.776712     -0.509994      7.479238
  H      -9.564315      0.436857      4.605123
  H      -7.829476     -1.101849      3.729566
  H      -4.342551     -5.490142      7.251874
  H      -2.790662     -6.326986      7.495771
  H      -3.201078     -4.926658      8.501491
  H      -3.222755     -3.433922      6.542323
  H      -0.914657     -3.150685      6.148814
  H      -1.224278     -3.576554      7.838436
  H      -0.761042     -6.119970      8.509572
  H       0.946577     -7.890387      8.310985
  H       3.045841     -8.452075      5.379495
  H       2.568836     -9.051078      6.968286
  H       5.191846     -9.595831      6.324244
  H       7.446528     -9.016055      7.176248
  H       7.828282     -6.831699      8.321979
  H       5.923557     -5.248606      8.612629
  H       3.671985     -5.833947      7.754913
  H       2.527256     -5.989294      4.790875
  H       0.804420     -4.225037      4.981133
  N      -4.338556     -2.407551      4.478388
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5677971-KfrN/orca E -6456.861692799201
  N      -3.237611     -3.289567      2.215784
  C      -2.842836     -4.252228      1.183687
  C      -2.562235     -5.633768      1.772141
  N      -3.571183     -5.990767      2.780606
  C      -4.869482     -6.386068      2.219047
  C      -5.995430     -6.082309      3.202959
  N      -5.845638     -4.745820      3.771883
  Mo     -4.052494     -3.904470      3.937106
  N      -2.877018     -4.863746      5.234410
  C      -2.221768     -6.112358      4.824768
  C      -3.083720     -6.891300      3.838194
  H      -2.011903     -6.755255      5.692663
  H      -1.236786     -5.898985      4.373376
  H      -3.961111     -7.283974      4.371475
  H      -2.526186     -7.750189      3.415146
  H      -6.948175     -6.167794      2.651262
  H      -6.035070     -6.851100      3.999731
  H      -5.024234     -5.788845      1.309075
  H      -4.881900     -7.454659      1.929079
  H      -1.921722     -3.921751      0.677725
  H      -3.620087     -4.318894      0.397422
  H      -1.588570     -5.598237      2.281295
  H      -2.496970     -6.395856      0.970512
  C      -3.160431     -1.506851      0.425603
  C      -2.968126     -1.871729      1.901125
  C      -1.577139     -1.436479      2.439029
  C      -0.422976     -2.259296      1.949412
  C      -0.099016     -3.453588      2.609981
  C       0.931837     -4.272375      2.160065
  C       1.700285     -3.915064      1.043241
  C       2.842948     -4.799745      0.592576
  C       3.765704     -5.210425      1.723063
  C       4.337386     -4.238964      2.559086
  C       5.179901     -4.603802      3.608879
  C       5.462979     -5.951800      3.848773
  C       4.895926     -6.928114      3.028385
  C       4.054995     -6.557858      1.973390
  C       1.391294     -2.716451      0.388951
  C       0.340677     -1.905509      0.829323
  C      -7.797721     -5.032927      5.311756
  C      -7.086274     -4.146765      4.287029
  C      -8.028443     -3.720140      3.129572
  C      -9.120949     -2.793368      3.590579
  C     -10.442042     -3.231573      3.762523
  C     -11.432497     -2.368736      4.229777
  C     -11.136679     -1.033634      4.538365
  C     -12.214292     -0.105067      5.055363
  C     -12.799091     -0.547877      6.380689
  C     -14.168415     -0.805258      6.516654
  C     -14.703960     -1.215510      7.741222
  C     -13.871994     -1.374053      8.850332
  C     -12.501984     -1.121095      8.725856
  C     -11.972113     -0.714693      7.501758
  C      -9.818633     -0.593903      4.367285
  C      -8.826771     -1.458697      3.902278
  C      -3.298109     -5.494028      7.607106
  C      -2.702073     -4.463076      6.640507
  C      -1.257490     -4.022782      7.021685
  C      -0.150394     -5.039236      6.894557
  C      -0.027552     -6.125847      7.774560
  C       0.995807     -7.063305      7.622263
  C       1.941140     -6.945916      6.595728
  C       3.067485     -7.936202      6.458976
  C       4.394251     -7.507469      7.066934
  C       5.524844     -8.317533      6.876695
  C       6.763372     -7.960064      7.407945
  C       6.895521     -6.778923      8.145172
  C       5.777616     -5.968708      8.345000
  C       4.537319     -6.330491      7.809774
  C       1.842010     -5.844543      5.735173
  C       0.819403     -4.910243      5.889286
  H      -4.146200     -1.833677      0.065080
  H      -2.391045     -1.943184     -0.226321
  H      -3.107218     -0.414419      0.315939
  H      -3.695710     -1.288429      2.483154
  H      -1.431693     -0.376022      2.179290
  H      -1.633831     -1.506604      3.535637
  H      -0.680978     -3.737147      3.488283
  H       1.166247     -5.192843      2.699739
  H       3.419150     -4.272801     -0.185472
  H       2.442882     -5.709929      0.115404
  H       4.104317     -3.185113      2.389717
  H       5.612654     -3.833695      4.250245
  H       6.107665     -6.240060      4.680578
  H       5.096203     -7.983581      3.222307
  H       3.607445     -7.326660      1.338364
  H       1.987543     -2.408302     -0.473870
  H       0.124920     -0.971141      0.305359
  H      -7.105855     -5.315889      6.118196
  H      -8.642413     -4.489475      5.756933
  H      -8.197091     -5.951388      4.855859
  H      -6.775755     -3.223132      4.795443
  H      -7.402336     -3.212901      2.379174
  H      -8.469261     -4.609020      2.651060
  H     -10.696003     -4.268080      3.525725
  H     -12.452761     -2.736603      4.364704
  H     -11.789899      0.906355      5.160936
  H     -13.028160     -0.029597      4.316659
  H     -14.823154     -0.681882      5.650330
  H     -15.774372     -1.412667      7.826515
  H     -14.286654     -1.694463      9.807670
  H     -11.843536     -1.243042      9.588127
  H     -10.899308     -0.530142      7.407142
  H      -9.565995      0.443593      4.600556
  H      -7.803350     -1.093987      3.780979
  H      -4.353110     -5.669931      7.352736
  H      -2.774252     -6.459853      7.581803
  H      -3.248677     -5.119304      8.639812
  H      -3.302830     -3.548529      6.747550
  H      -1.011922     -3.147062      6.401834
  H      -1.308826     -3.665807      8.064470
  H      -0.735624     -6.238359      8.597667
  H       1.067751     -7.901083      8.320964
  H       3.241539     -8.151196      5.392504
  H       2.766935     -8.892621      6.918574
  H       5.430047     -9.239980      6.297098
  H       7.630313     -8.603336      7.244567
  H       7.864260     -6.494781      8.559722
  H       5.867791     -5.044649      8.919442
  H       3.671253     -5.685202      7.964700
  H       2.586589     -5.709492      4.946049
  H       0.771736     -4.055086      5.216441
  N      -4.358913     -2.407449      4.711467
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5677971-KfrN/orca E -6456.863304008096
  N      -3.268417     -3.354259      2.155273
  C      -2.913480     -4.312662      1.103130
  C      -2.658074     -5.706751      1.670609
  N      -3.663688     -6.051485      2.679896
  C      -4.973438     -6.406677      2.120959
  C      -6.087945     -6.082133      3.113063
  N      -5.908276     -4.754261      3.697865
  Mo     -4.094322     -3.959821      3.864874
  N      -2.929368     -4.957990      5.143896
  C      -2.293602     -6.209819      4.710635
  C      -3.180365     -6.966243      3.723721
  H      -2.089597     -6.867018      5.569084
  H      -1.308645     -6.007064      4.254570
  H      -4.058681     -7.349576      4.262085
  H      -2.640752     -7.830609      3.289449
  H      -7.045793     -6.141364      2.567318
  H      -6.138374     -6.856863      3.902691
  H      -5.119368     -5.795408      1.218304
  H      -5.015518     -7.471844      1.818947
  H      -1.992207     -3.998274      0.587769
  H      -3.704615     -4.348916      0.329203
  H      -1.680247     -5.701136      2.170278
  H      -2.617459     -6.458331      0.858016
  C      -3.131974     -1.566720      0.373834
  C      -2.981037     -1.936691      1.851790
  C      -1.604534     -1.495081      2.431605
  C      -0.426207     -2.317488      1.989640
  C      -0.083987     -3.489310      2.684444
  C       0.971132     -4.296005      2.266341
  C       1.745874     -3.949523      1.149800
  C       2.902536     -4.826625      0.715892
  C       3.828332     -5.223101      1.848163
  C       4.387921     -4.247251      2.687176
  C       5.239289     -4.605778      3.732423
  C       5.546855     -5.950747      3.961247
  C       4.994238     -6.930216      3.135231
  C       4.140260     -6.566764      2.089244
  C       1.425867     -2.768759      0.470796
  C       0.354647     -1.969191      0.879837
  C      -7.851020     -5.032985      5.248925
  C      -7.133221     -4.140727      4.234371
  C      -8.077395     -3.675361      3.094013
  C      -9.147365     -2.737436      3.584634
  C     -10.474247     -3.154474      3.764752
  C     -11.442003     -2.283132      4.262954
  C     -11.116619     -0.960532      4.594740
  C     -12.168782     -0.023102      5.146947
  C     -12.740228     -0.481224      6.472900
  C     -14.111508     -0.717603      6.626377
  C     -14.634325     -1.142807      7.851361
  C     -13.787512     -1.337498      8.943369
  C     -12.415509     -1.105445      8.801371
  C     -11.898415     -0.683938      7.576925
  C      -9.793020     -0.541697      4.413728
  C      -8.823725     -1.414918      3.918133
  C      -3.365563     -5.638091      7.493520
  C      -2.758108     -4.584143      6.559698
  C      -1.326104     -4.129960      6.976948
  C      -0.179010     -5.101767      6.867579
  C      -0.030473     -6.197369      7.732599
  C       1.033047     -7.090641      7.585077
  C       1.992989     -6.916406      6.579818
  C       3.158048     -7.859970      6.439107
  C       4.459944     -7.385729      7.065873
  C       5.626766     -8.140411      6.868015
  C       6.845221     -7.736122      7.412090
  C       6.919667     -6.563391      8.170815
  C       5.764991     -5.808424      8.378454
  C       4.545398     -6.216621      7.829573
  C       1.868253     -5.802583      5.739147
  C       0.806678     -4.913139      5.888859
  H      -4.108651     -1.889779     -0.014199
  H      -2.346585     -2.004273     -0.258271
  H      -3.072463     -0.474104      0.269391
  H      -3.726602     -1.356979      2.412682
  H      -1.452501     -0.438366      2.160059
  H      -1.697022     -1.545201      3.526965
  H      -0.673406     -3.769960      3.559316
  H       1.215439     -5.201073      2.826819
  H       3.474632     -4.300222     -0.065581
  H       2.515360     -5.745386      0.244650
  H       4.139183     -3.196009      2.523825
  H       5.661670     -3.833016      4.377498
  H       6.200428     -6.234303      4.787471
  H       5.220408     -7.983072      3.313788
  H       3.706274     -7.338368      1.448114
  H       2.026846     -2.467536     -0.391118
  H       0.129496     -1.050362      0.332752
  H      -7.157741     -5.340160      6.045325
  H      -8.683630     -4.483172      5.708780
  H      -8.268145     -5.937660      4.780866
  H      -6.801625     -3.232249      4.755603
  H      -7.449137     -3.165565      2.347002
  H      -8.540494     -4.545865      2.602650
  H     -10.750484     -4.181319      3.511399
  H     -12.467041     -2.634687      4.404903
  H     -11.724255      0.978206      5.265150
  H     -12.992845      0.081647      4.423221
  H     -14.777961     -0.565989      5.773536
  H     -15.706483     -1.323409      7.950334
  H     -14.192219     -1.669791      9.900925
  H     -11.745462     -1.255615      9.650146
  H     -10.824254     -0.515520      7.468491
  H      -9.517864      0.486021      4.664037
  H      -7.795616     -1.066695      3.789112
  H      -4.416163     -5.810214      7.218765
  H      -2.840005     -6.602285      7.454811
  H      -3.332713     -5.285593      8.534652
  H      -3.363517     -3.674759      6.677685
  H      -1.087354     -3.239896      6.375203
  H      -1.411000     -3.787739      8.022108
  H      -0.750100     -6.353425      8.538196
  H       1.124087     -7.938330      8.269426
  H       3.349502     -8.048540      5.370069
  H       2.893840     -8.835920      6.879425
  H       5.576886     -9.054704      6.270338
  H       7.741542     -8.335768      7.241727
  H       7.872410     -6.242799      8.595693
  H       5.810170     -4.891173      8.968908
  H       3.650285     -5.613563      7.989239
  H       2.621858     -5.623098      4.968034
  H       0.737595     -4.045581      5.230521
  N      -4.372483     -2.508691      4.657252
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5677971-KfrN/orca E -6456.863865006221
  N      -3.268482     -3.306736      2.170667
  C      -2.900942     -4.281956      1.139048
  C      -2.604490     -5.655279      1.735772
  N      -3.592573     -6.004998      2.759254
  C      -4.899186     -6.403404      2.224304
  C      -6.009876     -6.077916      3.220279
  N      -5.862374     -4.726274      3.759827
  Mo     -4.066309     -3.885807      3.898427
  N      -2.861963     -4.826728      5.186494
  C      -2.201673     -6.074001      4.780557
  C      -3.078195     -6.877079      3.822802
  H      -1.973336     -6.703252      5.654197
  H      -1.225218     -5.859685      4.308867
  H      -3.942324     -7.267322      4.379038
  H      -2.519523     -7.740158      3.409856
  H      -6.973495     -6.184219      2.690989
  H      -6.025137     -6.827197      4.035515
  H      -5.069356     -5.820395      1.307338
  H      -4.922087     -7.477441      1.951638
  H      -1.994065     -3.956224      0.604478
  H      -3.701149     -4.356909      0.376842
  H      -1.622387     -5.614049      2.226072
  H      -2.549932     -6.421028      0.937098
  C      -3.192611     -1.571686      0.342554
  C      -3.007612     -1.892744      1.827099
  C      -1.626095     -1.416465      2.365419
  C      -0.450124     -2.245986      1.935049
  C      -0.111656     -3.404639      2.652480
  C       0.948523     -4.215136      2.258662
  C       1.727963     -3.889121      1.139870
  C       2.895859     -4.765450      0.740087
  C       3.803081     -5.134377      1.895153
  C       4.337096     -4.139303      2.728215
  C       5.171895     -4.471838      3.794979
  C       5.488451     -5.809515      4.051402
  C       4.960849     -6.808007      3.231363
  C       4.122630     -6.470585      2.164348
  C       1.403718     -2.728050      0.429062
  C       0.328631     -1.922710      0.816020
  C      -7.804576     -4.999919      5.310193
  C      -7.103861     -4.124318      4.269426
  C      -8.054457     -3.719796      3.111595
  C      -9.150846     -2.796579      3.571706
  C     -10.466405     -3.244256      3.760612
  C     -11.458286     -2.386825      4.234900
  C     -11.169288     -1.047991      4.533314
  C     -12.246989     -0.126469      5.062733
  C     -12.803499     -0.565865      6.401448
  C     -14.166821     -0.839795      6.563225
  C     -14.675475     -1.248746      7.799666
  C     -13.822342     -1.389029      8.895082
  C     -12.458263     -1.118574      8.745084
  C     -11.955208     -0.713458      7.509302
  C      -9.857285     -0.598125      4.342305
  C      -8.863726     -1.457382      3.870610
  C      -3.257439     -5.400642      7.574131
  C      -2.654264     -4.399242      6.580658
  C      -1.200086     -3.978948      6.939335
  C      -0.105992     -5.012244      6.852227
  C      -0.008735     -6.078033      7.759847
  C       0.989814     -7.045061      7.629525
  C       1.932942     -6.980160      6.596113
  C       3.018805     -8.015659      6.464565
  C       4.374638     -7.617233      7.025222
  C       5.472058     -8.468641      6.823094
  C       6.738438     -8.135147      7.301703
  C       6.931934     -6.936926      7.997004
  C       5.846817     -6.085945      8.208966
  C       4.578475     -6.424251      7.726897
  C       1.863537     -5.895418      5.711064
  C       0.866382     -4.930287      5.844566
  H      -4.173491     -1.917396     -0.014229
  H      -2.415820     -2.021813     -0.291132
  H      -3.147168     -0.482220      0.202129
  H      -3.749492     -1.305882      2.386305
  H      -1.488773     -0.366887      2.058546
  H      -1.697981     -1.432712      3.463429
  H      -0.703367     -3.669266      3.530650
  H       1.196174     -5.104207      2.843413
  H       3.478699     -4.248456     -0.039931
  H       2.521129     -5.694270      0.278294
  H       4.081520     -3.093404      2.542624
  H       5.573369     -3.684627      4.435901
  H       6.128206     -6.072443      4.894439
  H       5.196293     -7.855916      3.428624
  H       3.708160     -7.256813      1.528076
  H       2.008443     -2.443232     -0.435889
  H       0.103741     -1.015881      0.248933
  H      -7.108511     -5.260775      6.120544
  H      -8.654718     -4.456908      5.745984
  H      -8.194360     -5.930980      4.871409
  H      -6.796396     -3.191323      4.761226
  H      -7.437092     -3.216729      2.350896
  H      -8.493136     -4.616526      2.645915
  H     -10.714093     -4.284546      3.534406
  H     -12.473561     -2.762343      4.385213
  H     -11.831091      0.889861      5.153831
  H     -13.074608     -0.064354      4.338188
  H     -14.838301     -0.731099      5.707777
  H     -15.741497     -1.459561      7.904890
  H     -14.215980     -1.708641      9.861522
  H     -11.783350     -1.225772      9.596516
  H     -10.886914     -0.514399      7.395207
  H      -9.610368      0.442705      4.566781
  H      -7.844948     -1.085192      3.734697
  H      -4.318877     -5.559547      7.335658
  H      -2.754461     -6.377605      7.561916
  H      -3.187379     -5.006772      8.598985
  H      -3.235064     -3.471297      6.675856
  H      -0.939224     -3.129410      6.289633
  H      -1.246246     -3.586864      7.969514
  H      -0.721496     -6.155131      8.583235
  H       1.039078     -7.868992      8.346342
  H       3.158024     -8.265981      5.399589
  H       2.697464     -8.947615      6.958882
  H       5.329514     -9.402088      6.271787
  H       7.579485     -8.809324      7.127953
  H       7.922602     -6.671259      8.369860
  H       5.985039     -5.148072      8.750533
  H       3.738710     -5.746658      7.888236
  H       2.606935     -5.801031      4.915012
  H       0.837308     -4.088881      5.149231
  N      -4.382734     -2.444136      4.664819
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5677971-KfrN/orca E -6456.863705874530
  N      -3.283225     -3.355910      2.292194
  C      -2.932405     -4.314502      1.238006
  C      -2.647992     -5.705788      1.802950
  N      -3.636583     -6.074145      2.822113
  C      -4.946714     -6.453413      2.281878
  C      -6.054923     -6.137181      3.281752
  N      -5.897327     -4.795746      3.835701
  Mo     -4.095048     -3.973211      4.006296
  N      -2.899673     -4.950565      5.275077
  C      -2.250667     -6.195606      4.843107
  C      -3.130527     -6.969356      3.868351
  H      -2.030405     -6.845963      5.702786
  H      -1.272012     -5.983566      4.378000
  H      -3.998612     -7.363090      4.415396
  H      -2.577691     -7.828223      3.440140
  H      -7.017980     -6.231878      2.751647
  H      -6.075275     -6.895795      4.086956
  H      -5.112207     -5.855384      1.374786
  H      -4.978345     -7.522831      1.991347
  H      -2.026017     -3.990012      0.703217
  H      -3.739087     -4.365550      0.478018
  H      -1.664042     -5.687598      2.291393
  H      -2.602392     -6.452476      0.982588
  C      -3.232025     -1.585286      0.495270
  C      -3.027618     -1.935592      1.971993
  C      -1.643723     -1.462033      2.504488
  C      -0.463209     -2.270294      2.052955
  C      -0.104932     -3.425884      2.765716
  C       0.961337     -4.220393      2.361101
  C       1.728494     -3.878419      1.235262
  C       2.900254     -4.739762      0.814972
  C       3.825174     -5.118523      1.957062
  C       4.353182     -4.132417      2.806511
  C       5.211498     -4.471457      3.855930
  C       5.560954     -5.807117      4.077086
  C       5.041704     -6.797275      3.239289
  C       4.177535     -6.453373      2.191468
  C       1.385822     -2.717358      0.530716
  C       0.304562     -1.928164      0.929852
  C      -7.885201     -5.029262      5.346492
  C      -7.142590     -4.174169      4.314933
  C      -8.055915     -3.762019      3.128513
  C      -9.142360     -2.806538      3.549226
  C     -10.473542     -3.217977      3.713311
  C     -11.456777     -2.328822      4.149558
  C     -11.143094     -0.993358      4.432752
  C     -12.210496     -0.036982      4.922248
  C     -12.805199     -0.438718      6.258717
  C     -14.178050     -0.671003      6.400143
  C     -14.722026     -1.042984      7.635543
  C     -13.895172     -1.188127      8.750066
  C     -12.521730     -0.960499      8.620027
  C     -11.983484     -0.592036      7.385305
  C      -9.815770     -0.579540      4.266033
  C      -8.831194     -1.470652      3.832895
  C      -3.266979     -5.604812      7.642075
  C      -2.694993     -4.562376      6.678210
  C      -1.251508     -4.114043      7.042307
  C      -0.120958     -5.099454      6.900787
  C       0.038357     -6.197477      7.760181
  C       1.071394     -7.115870      7.571748
  C       1.985858     -6.969179      6.525168
  C       3.104642     -7.954230      6.320417
  C       4.468758     -7.520039      6.836069
  C       5.592279     -8.307419      6.543694
  C       6.867292     -7.933123      6.970580
  C       7.043269     -6.758546      7.704970
  C       5.932675     -5.972423      8.007752
  C       4.655909     -6.350636      7.576063
  C       1.858354     -5.847826      5.695840
  C       0.831962     -4.928860      5.891786
  H      -4.216855     -1.925143      0.144623
  H      -2.462472     -2.022133     -0.157213
  H      -3.190313     -0.493191      0.374221
  H      -3.764704     -1.359779      2.550507
  H      -1.516621     -0.406258      2.215747
  H      -1.705631     -1.499550      3.602335
  H      -0.689251     -3.700767      3.648064
  H       1.222533     -5.109577      2.941089
  H       3.472483     -4.204560      0.034978
  H       2.527587     -5.664557      0.341753
  H       4.074968     -3.088157      2.647540
  H       5.606509     -3.691034      4.510513
  H       6.219270     -6.076005      4.906968
  H       5.306007     -7.843832      3.406340
  H       3.770787     -7.233447      1.541128
  H       1.980141     -2.420600     -0.340105
  H       0.064653     -1.021894      0.366853
  H      -7.214852     -5.293616      6.178303
  H      -8.740444     -4.470010      5.755650
  H      -8.275846     -5.957237      4.905077
  H      -6.833464     -3.243247      4.807869
  H      -7.408532     -3.283461      2.374775
  H      -8.502830     -4.653646      2.663967
  H     -10.740417     -4.254705      3.497348
  H     -12.484923     -2.676106      4.281149
  H     -11.772588      0.970105      5.002969
  H     -13.020612      0.032777      4.179137
  H     -14.829118     -0.557455      5.529982
  H     -15.795112     -1.220626      7.725146
  H     -14.316468     -1.478785      9.715804
  H     -11.867152     -1.072576      9.486261
  H     -10.908122     -0.427728      7.286663
  H      -9.549798      0.458087      4.478850
  H      -7.800269     -1.125994      3.714388
  H      -4.324347     -5.775759      7.402820
  H      -2.742266     -6.568971      7.596584
  H      -3.199498     -5.245225      8.676468
  H      -3.299913     -3.653445      6.801787
  H      -1.031811     -3.232491      6.425549
  H      -1.295361     -3.767153      8.084685
  H      -0.651357     -6.338549      8.591061
  H       1.168900     -7.967012      8.250335
  H       3.206255     -8.163147      5.241444
  H       2.841241     -8.911756      6.795593
  H       5.462801     -9.221129      5.960817
  H       7.728314     -8.556634      6.726079
  H       8.040270     -6.460622      8.037447
  H       6.057377     -5.053198      8.580021
  H       3.795744     -5.721480      7.805916
  H       2.581794     -5.686093      4.896321
  H       0.763049     -4.055854      5.242584
  N      -4.407388     -2.523946      4.818497
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5677971-KfrN/orca E -6456.864282432753
  N      -3.278831     -3.323113      2.239061
  C      -2.923097     -4.291027      1.196266
  C      -2.633209     -5.673716      1.776157
  N      -3.623238     -6.037596      2.794238
  C      -4.931604     -6.424084      2.256131
  C      -6.038099     -6.103249      3.255885
  N      -5.884159     -4.754614      3.799761
  Mo     -4.083988     -3.924052      3.960219
  N      -2.880917     -4.885470      5.235230
  C      -2.232964     -6.134730      4.815667
  C      -3.115218     -6.920925      3.850859
  H      -2.009945     -6.775518      5.682608
  H      -1.255580     -5.926532      4.345649
  H      -3.982301     -7.309850      4.403512
  H      -2.562075     -7.784993      3.432185
  H      -7.003587     -6.207683      2.729772
  H      -6.051032     -6.856199      4.068820
  H      -5.099548     -5.832448      1.344086
  H      -4.961629     -7.495780      1.973985
  H      -2.017159     -3.966954      0.659127
  H      -3.728412     -4.354990      0.437301
  H      -1.650924     -5.644394      2.267347
  H      -2.580996     -6.427196      0.964451
  C      -3.226924     -1.567548      0.426871
  C      -3.022004     -1.905923      1.906250
  C      -1.634897     -1.431274      2.430992
  C      -0.463054     -2.257912      1.988071
  C      -0.106888     -3.402988      2.715441
  C       0.954120     -4.209892      2.318897
  C       1.717970     -3.891733      1.188851
  C       2.892637     -4.758481      0.791740
  C       3.809688     -5.103813      1.943638
  C       4.326936     -4.093547      2.762857
  C       5.170646     -4.400645      3.827680
  C       5.511157     -5.728047      4.098815
  C       4.999018     -6.741693      3.294439
  C       4.155609     -6.430000      2.225687
  C       1.375158     -2.743723      0.466937
  C       0.299593     -1.941708      0.857230
  C      -7.851942     -5.004316      5.325621
  C      -7.128546     -4.141238      4.288431
  C      -8.058370     -3.739748      3.111054
  C      -9.153284     -2.801589      3.545254
  C     -10.474087     -3.237215      3.725351
  C     -11.464059     -2.366326      4.178720
  C     -11.168267     -1.025100      4.462761
  C     -12.242976     -0.090023      4.972933
  C     -12.804417     -0.507848      6.316240
  C     -14.168720     -0.774164      6.478132
  C     -14.681159     -1.165191      7.718486
  C     -13.831051     -1.294428      8.817824
  C     -12.465983     -1.031416      8.667651
  C     -11.959121     -0.644600      7.427893
  C      -9.851651     -0.586520      4.278617
  C      -8.859944     -1.459650      3.828798
  C      -3.255716     -5.490876      7.620984
  C      -2.663273     -4.473960      6.635056
  C      -1.206943     -4.041767      6.988753
  C      -0.097522     -5.058767      6.877216
  C       0.025574     -6.136702      7.768956
  C       1.036313     -7.089494      7.610223
  C       1.969308     -6.994681      6.566791
  C       3.064403     -8.018421      6.398101
  C       4.432813     -7.609874      6.923036
  C       5.535954     -8.443299      6.666389
  C       6.814671     -8.097505      7.104419
  C       7.014714     -6.905492      7.814744
  C       5.923391     -6.074208      8.083979
  C       4.642823     -6.424496      7.641536
  C       1.880125     -5.891658      5.705049
  C       0.870040     -4.942778      5.865320
  H      -4.213717     -1.907046      0.079404
  H      -2.460368     -2.012671     -0.222669
  H      -3.180445     -0.476458      0.297186
  H      -3.756624     -1.324041      2.480393
  H      -1.501026     -0.381464      2.125126
  H      -1.693951     -1.449519      3.529476
  H      -0.682385     -3.655784      3.606890
  H       1.216752     -5.087134      2.912380
  H       3.465203     -4.242310      0.006015
  H       2.527546     -5.694394      0.340902
  H       4.051263     -3.055449      2.567543
  H       5.557406     -3.601728      4.458034
  H       6.153581     -5.971669      4.943655
  H       5.248637     -7.781382      3.507315
  H       3.752041     -7.228638      1.603013
  H       1.967723     -2.464210     -0.406790
  H       0.061387     -1.044368      0.282426
  H      -7.171044     -5.260086      6.151612
  H      -8.708426     -4.453992      5.741122
  H      -8.236621     -5.938621      4.887489
  H      -6.822859     -3.205892      4.778563
  H      -7.426014     -3.250047      2.353484
  H      -8.498525     -4.637721      2.647859
  H     -10.726785     -4.279380      3.510201
  H     -12.483323     -2.732731      4.323881
  H     -11.822814      0.926558      5.050068
  H     -13.067732     -0.035197      4.244474
  H     -14.837783     -0.674173      5.619512
  H     -15.747885     -1.370734      7.823874
  H     -14.227623     -1.600239      9.787126
  H     -11.793399     -1.130639      9.522026
  H     -10.889876     -0.452791      7.313216
  H      -9.599724      0.456154      4.491663
  H      -7.837410     -1.096317      3.697677
  H      -4.320773     -5.647177      7.390661
  H      -2.751632     -6.467481      7.586779
  H      -3.175354     -5.112687      8.652803
  H      -3.250888     -3.551387      6.746390
  H      -0.961455     -3.180140      6.347262
  H      -1.247729     -3.661437      8.025255
  H      -0.675995     -6.235285      8.602089
  H       1.104804     -7.924249      8.313978
  H       3.178626     -8.259153      5.326158
  H       2.764365     -8.959529      6.891959
  H       5.387420     -9.371406      6.102551
  H       7.660327     -8.756555      6.886962
  H       8.015011     -6.629484      8.154964
  H       6.066897     -5.141377      8.637995
  H       3.798111     -5.760850      7.844723
  H       2.617769     -5.770752      4.904562
  H       0.825379     -4.089351      5.185837
  N      -4.407502     -2.477500      4.757365
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5677971-KfrN/orca E -6456.863690438756
  N      -3.277207     -3.279068      2.210849
  C      -2.910642     -4.249571      1.175557
  C      -2.604775     -5.622580      1.765456
  N      -3.592721     -5.992007      2.782119
  C      -4.896994     -6.393901      2.248920
  C      -6.004521     -6.074862      3.249236
  N      -5.866875     -4.717178      3.780737
  Mo     -4.074439     -3.869166      3.933269
  N      -2.855165     -4.808893      5.208246
  C      -2.191322     -6.051437      4.796554
  C      -3.068983     -6.859115      3.843414
  H      -1.955312     -6.681284      5.667844
  H      -1.218151     -5.832349      4.319603
  H      -3.928810     -7.254878      4.403177
  H      -2.505157     -7.720298      3.431061
  H      -6.972515     -6.197142      2.730486
  H      -6.001653     -6.819918      4.069369
  H      -5.073050     -5.810078      1.333645
  H      -4.917151     -7.467213      1.974999
  H      -2.009075     -3.917626      0.634184
  H      -3.715223     -4.328592      0.420353
  H      -1.625620     -5.576422      2.258311
  H      -2.539087     -6.380230      0.959612
  C      -3.232745     -1.539716      0.383057
  C      -3.028264     -1.863951      1.867693
  C      -1.640054     -1.386748      2.394245
  C      -0.463545     -2.228346      1.971271
  C      -0.120831     -3.372593      2.714239
  C       0.941460     -4.194623      2.333430
  C       1.716966     -3.897478      1.200170
  C       2.882363     -4.790391      0.809842
  C       3.799016     -5.142385      1.969203
  C       4.357726     -4.132050      2.781522
  C       5.211219     -4.449799      3.843300
  C       5.520153     -5.787827      4.117355
  C       4.966078     -6.801320      3.318992
  C       4.111917     -6.478703      2.255886
  C       1.386954     -2.752534      0.461786
  C       0.311662     -1.933514      0.838099
  C      -7.828729     -4.987231      5.305870
  C      -7.118075     -4.115652      4.270332
  C      -8.056742     -3.722942      3.097821
  C      -9.161940     -2.800984      3.541421
  C     -10.477728     -3.253246      3.723846
  C     -11.476406     -2.398441      4.189258
  C     -11.194342     -1.057736      4.484455
  C     -12.278580     -0.140962      5.009118
  C     -12.824768     -0.574081      6.352543
  C     -14.185399     -0.862735      6.521239
  C     -14.683406     -1.269375      7.761115
  C     -13.822449     -1.391777      8.853239
  C     -12.461026     -1.105608      8.696514
  C     -11.968490     -0.703379      7.457209
  C      -9.882540     -0.602695      4.297899
  C      -8.882222     -1.459382      3.835177
  C      -3.226049     -5.366805      7.601752
  C      -2.620438     -4.379601      6.596813
  C      -1.152272     -3.982923      6.927017
  C      -0.077967     -5.037893      6.848084
  C       0.014529     -6.087906      7.773208
  C       0.998059     -7.069835      7.651672
  C       1.928999     -7.037235      6.608322
  C       3.001492     -8.084413      6.484943
  C       4.379527     -7.665465      6.970756
  C       5.470569     -8.514477      6.744655
  C       6.757193     -8.155629      7.146739
  C       6.977294     -6.934415      7.788213
  C       5.898128     -6.086944      8.026135
  C       4.609698     -6.450811      7.620917
  C       1.863578     -5.969763      5.703808
  C       0.882715     -4.989584      5.829237
  H      -4.220488     -1.881343      0.037090
  H      -2.463622     -1.992121     -0.263410
  H      -3.187547     -0.450427      0.244309
  H      -3.767893     -1.279354      2.438574
  H      -1.502365     -0.341412      2.073268
  H      -1.706130     -1.388199      3.496385
  H      -0.709003     -3.615395      3.604418
  H       1.192658     -5.070956      2.939065
  H       3.465218     -4.291499      0.015865
  H       2.499069     -5.726994      0.362418
  H       4.110180     -3.085086      2.581345
  H       5.634248     -3.650131      4.466946
  H       6.174573     -6.039310      4.956616
  H       5.196689     -7.849906      3.528037
  H       3.677671     -7.277317      1.636067
  H       1.987480     -2.490336     -0.416053
  H       0.082856     -1.039644      0.249043
  H      -7.142176     -5.234871      6.129033
  H      -8.691129     -4.447708      5.723377
  H      -8.203184     -5.925272      4.866746
  H      -6.821001     -3.178236      4.761254
  H      -7.432669     -3.223354      2.341862
  H      -8.488531     -4.623255      2.631427
  H     -10.719596     -4.295412      3.500815
  H     -12.491637     -2.777457      4.335690
  H     -11.871266      0.879497      5.090795
  H     -13.110509     -0.093243      4.287552
  H     -14.862868     -0.768406      5.668247
  H     -15.747411     -1.492759      7.871697
  H     -14.207713     -1.709849      9.822171
  H     -11.780087     -1.198827      9.545396
  H     -10.901845     -0.492905      7.337501
  H      -9.641216      0.439817      4.519445
  H      -7.863430     -1.083721      3.703143
  H      -4.295320     -5.502043      7.382476
  H      -2.744793     -6.354680      7.580678
  H      -3.128629     -4.973953      8.624707
  H      -3.184277     -3.441548      6.697333
  H      -0.883031     -3.151707      6.256498
  H      -1.177954     -3.568817      7.950119
  H      -0.685602     -6.137599      8.607027
  H       1.047443     -7.877128      8.385977
  H       3.096997     -8.382471      5.427935
  H       2.695060     -8.989794      7.033008
  H       5.306598     -9.464663      6.233568
  H       7.593353     -8.826673      6.953904
  H       7.983825     -6.648052      8.099068
  H       6.057041     -5.131800      8.526740
  H       3.774621     -5.775420      7.799211
  H       2.600446     -5.897080      4.901695
  H       0.858577     -4.161606      5.119061
  N      -4.423601     -2.441172      4.717909
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5677971-KfrN/orca E -6456.864370682760
  N      -3.273677     -3.314134      2.200701
  C      -2.910417     -4.281838      1.162248
  C      -2.620148     -5.660355      1.745141
  N      -3.617688     -6.028193      2.752544
  C      -4.921602     -6.415909      2.206887
  C      -6.033789     -6.094354      3.201085
  N      -5.886204     -4.743760      3.743917
  Mo     -4.088129     -3.912273      3.915563
  N      -2.889235     -4.869345      5.194977
  C      -2.232795     -6.114166      4.778242
  C      -3.109929     -6.906756      3.812225
  H      -2.010226     -6.753059      5.646355
  H      -1.254459     -5.900949      4.311549
  H      -3.977084     -7.298087      4.362815
  H      -2.551675     -7.770023      3.397811
  H      -6.997633     -6.203444      2.674629
  H      -6.045135     -6.844809      4.015341
  H      -5.084575     -5.824553      1.294368
  H      -4.949151     -7.487363      1.924800
  H      -2.002917     -3.956646      0.629196
  H      -3.711369     -4.349492      0.401563
  H      -1.643387     -5.625395      2.245198
  H      -2.556017     -6.413043      0.935216
  C      -3.210085     -1.560177      0.388841
  C      -3.018149     -1.898186      1.867907
  C      -1.635640     -1.428765      2.403689
  C      -0.465536     -2.266055      1.977493
  C      -0.125651     -3.411802      2.711973
  C       0.933327     -4.226577      2.329780
  C       1.709680     -3.918273      1.205252
  C       2.878402     -4.795787      0.816328
  C       3.789413     -5.149160      1.971364
  C       4.317915     -4.144390      2.794728
  C       5.163915     -4.461177      3.855953
  C       5.498445     -5.792509      4.117019
  C       4.976263     -6.800517      3.307026
  C       4.126507     -6.479412      2.245511
  C       1.382310     -2.771104      0.475825
  C       0.309221     -1.961050      0.851923
  C      -7.850514     -5.015190      5.265482
  C      -7.129427     -4.138318      4.240880
  C      -8.061031     -3.718799      3.075939
  C      -9.147915     -2.786014      3.531510
  C     -10.467812     -3.219955      3.716635
  C     -11.447761     -2.355557      4.195555
  C     -11.142054     -1.023290      4.501977
  C     -12.204800     -0.095641      5.042270
  C     -12.747125     -0.532367      6.385423
  C     -14.108768     -0.795295      6.565840
  C     -14.603804     -1.201125      7.806838
  C     -13.738554     -1.349843      8.887801
  C     -12.375952     -1.090916      8.718874
  C     -11.886544     -0.688558      7.478774
  C      -9.826479     -0.586464      4.312011
  C      -8.845049     -1.452820      3.836172
  C      -3.288374     -5.482202      7.567221
  C      -2.684155     -4.463093      6.594546
  C      -1.231648     -4.041319      6.960209
  C      -0.128153     -5.064223      6.866582
  C      -0.020229     -6.141785      7.758513
  C       0.993620     -7.091253      7.620769
  C       1.940570     -6.996149      6.595380
  C       3.045024     -8.007387      6.453182
  C       4.402715     -7.566734      6.971395
  C       5.522135     -8.372104      6.721214
  C       6.790861     -7.992514      7.152820
  C       6.964016     -6.794516      7.849651
  C       5.856405     -5.990875      8.111856
  C       4.586280     -6.374701      7.675692
  C       1.859316     -5.900313      5.726180
  C       0.848452     -4.953524      5.867325
  H      -4.193955     -1.897307      0.034320
  H      -2.440282     -2.007096     -0.253505
  H      -3.159419     -0.470235      0.259394
  H      -3.756746     -1.317723      2.435515
  H      -1.490752     -0.382075      2.093787
  H      -1.707647     -1.441231      3.500290
  H      -0.712518     -3.659455      3.597498
  H       1.182948     -5.103735      2.928983
  H       3.459540     -4.283804      0.031777
  H       2.506684     -5.729375      0.362845
  H       4.050385     -3.102995      2.605266
  H       5.560733     -3.666273      4.489096
  H       6.147903     -6.043329      4.955597
  H       5.226953     -7.843553      3.507000
  H       3.717248     -7.273613      1.617118
  H       1.984303     -2.499561     -0.394093
  H       0.083178     -1.064888      0.270607
  H      -7.168771     -5.281347      6.083640
  H      -8.704537     -4.472360      5.689537
  H      -8.236227     -5.942052      4.816456
  H      -6.821772     -3.211420      4.742398
  H      -7.430641     -3.219278      2.324748
  H      -8.506865     -4.606696      2.602069
  H     -10.727679     -4.255346      3.485450
  H     -12.466492     -2.720436      4.344128
  H     -11.780013      0.916987      5.128227
  H     -13.039244     -0.027503      4.329520
  H     -14.789810     -0.679299      5.722061
  H     -15.668832     -1.402669      7.927015
  H     -14.121610     -1.667142      9.857775
  H     -11.691592     -1.205047      9.558802
  H     -10.819377     -0.499065      7.349719
  H      -9.567043      0.449217      4.541956
  H      -7.822776     -1.091530      3.702416
  H      -4.349408     -5.632564      7.325612
  H      -2.788358     -6.460199      7.533547
  H      -3.217151     -5.110223      8.598806
  H      -3.266827     -3.537872      6.704009
  H      -0.974227     -3.185525      6.317799
  H      -1.282482     -3.656061      7.992042
  H      -0.732772     -6.239815      8.578142
  H       1.053987     -7.922134      8.328141
  H       3.163418     -8.265322      5.388372
  H       2.757954     -8.940639      6.964630
  H       5.394607     -9.304286      6.167832
  H       7.649660     -8.629490      6.940603
  H       7.956307     -6.491922      8.184282
  H       5.978739     -5.054140      8.655389
  H       3.728553     -5.732903      7.873521
  H       2.607031     -5.779630      4.939439
  H       0.812508     -4.103027      5.185137
  N      -4.427236     -2.474587      4.707252
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5677971-KfrN/orca E -6456.862478915169
  N      -3.273001     -3.318574      2.405292
  C      -2.936314     -4.280164      1.349522
  C      -2.630121     -5.666454      1.915432
  N      -3.605455     -6.047149      2.944900
  C      -4.919334     -6.437217      2.421782
  C      -6.016123     -6.119050      3.432741
  N      -5.859340     -4.768044      3.969659
  Mo     -4.059183     -3.935834      4.130450
  N      -2.837330     -4.902107      5.386084
  C      -2.187226     -6.144552      4.949122
  C      -3.078250     -6.930885      3.992618
  H      -1.949497     -6.790550      5.809562
  H      -1.216712     -5.928639      4.467606
  H      -3.935943     -7.326834      4.555952
  H      -2.526208     -7.791173      3.565224
  H      -6.986399     -6.227688      2.916329
  H      -6.019861     -6.869501      4.248559
  H      -5.097859     -5.844785      1.511255
  H      -4.951796     -7.508826      2.137833
  H      -2.042057     -3.951663      0.794610
  H      -3.759057     -4.341565      0.605891
  H      -1.639133     -5.636249      2.392726
  H      -2.582954     -6.411605      1.094869
  C      -3.276319     -1.551136      0.601297
  C      -3.031425     -1.897609      2.074638
  C      -1.632922     -1.414691      2.565700
  C      -0.468094     -2.233278      2.091353
  C      -0.084247     -3.374353      2.811085
  C       0.963787     -4.182917      2.379440
  C       1.686011     -3.869765      1.219445
  C       2.841106     -4.744728      0.774417
  C       3.803451     -5.102932      1.888976
  C       4.352630     -4.100633      2.696562
  C       5.241163     -4.418118      3.725352
  C       5.597192     -5.747909      3.971221
  C       5.053426     -6.753691      3.179365
  C       4.163224     -6.432243      2.146874
  C       1.318887     -2.721089      0.508211
  C       0.256559     -1.917591      0.934344
  C      -7.868138     -4.964395      5.464296
  C      -7.112045     -4.134053      4.418966
  C      -8.006585     -3.761321      3.197294
  C      -9.128545     -2.817657      3.567955
  C     -10.459101     -3.254308      3.687157
  C     -11.483534     -2.372740      4.062416
  C     -11.211412     -1.021564      4.333029
  C     -12.325829     -0.072472      4.752396
  C     -12.976646     -0.455599      6.074618
  C     -14.355263     -0.710037      6.151770
  C     -14.954335     -1.058932      7.374557
  C     -14.177501     -1.157745      8.541506
  C     -12.798085     -0.911040      8.475366
  C     -12.204293     -0.567698      7.252313
  C      -9.883039     -0.584076      4.216967
  C      -8.858083     -1.466516      3.840317
  C      -3.175729     -5.546850      7.769948
  C      -2.604783     -4.508507      6.791421
  C      -1.144636     -4.072313      7.132511
  C      -0.026695     -5.075334      6.969402
  C       0.115815     -6.189919      7.812218
  C       1.124706     -7.137105      7.588528
  C       2.035398     -7.000522      6.526562
  C       3.116319     -8.029439      6.269949
  C       4.520645     -7.650591      6.732859
  C       5.605423     -8.474123      6.358463
  C       6.915140     -8.155699      6.733949
  C       7.165792     -7.001813      7.499364
  C       6.093759     -6.181133      7.886199
  C       4.781803     -6.503389      7.505227
  C       1.931500     -5.857621      5.719236
  C       0.925126     -4.913610      5.945961
  H      -4.271791     -1.892534      0.277801
  H      -2.525177     -1.989739     -0.070973
  H      -3.236467     -0.458813      0.475629
  H      -3.756169     -1.324437      2.670248
  H      -1.511799     -0.363636      2.256740
  H      -1.662924     -1.435321      3.665985
  H      -0.632217     -3.625843      3.720609
  H       1.246079     -5.060930      2.964280
  H       3.385750     -4.228938     -0.031291
  H       2.452986     -5.675347      0.332324
  H       4.066741     -3.060456      2.521560
  H       5.651756     -3.625418      4.347053
  H       6.277525     -5.999021      4.787341
  H       5.315420     -7.794974      3.373841
  H       3.736405     -7.224553      1.533639
  H       1.879666     -2.445385     -0.389131
  H      -0.004245     -1.022859      0.363996
  H      -7.211153     -5.199383      6.321474
  H      -8.736576     -4.394633      5.839042
  H      -8.242860     -5.911447      5.041492
  H      -6.815400     -3.184742      4.892323
  H      -7.349152     -3.285091      2.449563
  H      -8.423536     -4.673473      2.735285
  H     -10.694515     -4.303004      3.476726
  H     -12.512250     -2.737804      4.153856
  H     -11.913905      0.947843      4.831640
  H     -13.105571     -0.036488      3.965109
  H     -14.967790     -0.631117      5.240670
  H     -16.031314     -1.253324      7.413603
  H     -14.642386     -1.428574      9.498347
  H     -12.182006     -0.988393      9.382879
  H     -11.123485     -0.391563      7.203550
  H      -9.649676      0.466940      4.418838
  H      -7.828582     -1.101955      3.754746
  H      -4.243849     -5.705853      7.552243
  H      -2.665633     -6.518794      7.709363
  H      -3.081906     -5.188019      8.808925
  H      -3.198045     -3.592475      6.926658
  H      -0.918709     -3.193420      6.509098
  H      -1.170136     -3.719076      8.179540
  H      -0.573443     -6.327661      8.652107
  H       1.203828     -8.005842      8.249370
  H       3.171713     -8.239077      5.183606
  H       2.832016     -8.984742      6.746600
  H       5.416456     -9.372414      5.751191
  H       7.745420     -8.806226      6.424361
  H       8.190448     -6.746380      7.790419
  H       6.277156     -5.277927      8.484317
  H       3.951626     -5.847339      7.800603
  H       2.651804     -5.704744      4.905079
  H       0.867297     -4.031060      5.305730
  N      -4.393937     -2.491931      4.942439
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5677971-KfrN/orca E -6456.864608281780
  N      -3.283710     -3.315628      2.270245
  C      -2.932889     -4.276754      1.219959
  C      -2.633494     -5.660780      1.790199
  N      -3.620211     -6.040186      2.806376
  C      -4.928606     -6.427816      2.271173
  C      -6.032502     -6.111056      3.275663
  N      -5.881978     -4.761248      3.818441
  Mo     -4.083499     -3.928810      3.987145
  N      -2.870963     -4.893318      5.249817
  C      -2.216544     -6.135127      4.819270
  C      -3.100738     -6.923166      3.856830
  H      -1.984559     -6.779439      5.681201
  H      -1.242831     -5.917972      4.344415
  H      -3.962128     -7.319187      4.413636
  H      -2.544565     -7.783190      3.433375
  H      -7.000894     -6.220807      2.757066
  H      -6.035895     -6.862959      4.088877
  H      -5.100487     -5.833691      1.361667
  H      -4.957840     -7.498423      1.985509
  H      -2.032669     -3.947173      0.676025
  H      -3.744882     -4.339726      0.468179
  H      -1.651102     -5.628400      2.280573
  H      -2.575108     -6.407005      0.971856
  C      -3.256256     -1.551672      0.465117
  C      -3.037653     -1.896163      1.941902
  C      -1.647586     -1.420145      2.459358
  C      -0.475859     -2.248693      2.013295
  C      -0.112210     -3.390288      2.745906
  C       0.946681     -4.200830      2.344591
  C       1.699799     -3.891202      1.202708
  C       2.868589     -4.764748      0.795620
  C       3.796219     -5.114473      1.940836
  C       4.326758     -4.106480      2.759607
  C       5.182662     -4.419216      3.815598
  C       5.523499     -5.749858      4.077332
  C       4.998605     -6.761085      3.272631
  C       4.141205     -6.443971      2.214498
  C       1.350401     -2.746026      0.476156
  C       0.277259     -1.940165      0.871726
  C      -7.863934     -5.007462      5.325818
  C      -7.129752     -4.145280      4.296113
  C      -8.048029     -3.739980      3.111505
  C      -9.145404     -2.801054      3.538617
  C     -10.469598     -3.233063      3.704528
  C     -11.462611     -2.360246      4.149563
  C     -11.166413     -1.020832      4.439387
  C     -12.245023     -0.082817      4.939577
  C     -12.815241     -0.493762      6.282392
  C     -14.181697     -0.755079      6.438434
  C     -14.702382     -1.137929      7.678806
  C     -13.858384     -1.264522      8.783746
  C     -12.491250     -1.006542      8.639476
  C     -11.976233     -0.627219      7.399958
  C      -9.846152     -0.586199      4.269803
  C      -8.851453     -1.461208      3.828367
  C      -3.239128     -5.515823      7.630078
  C      -2.649002     -4.493099      6.650436
  C      -1.191925     -4.069226      7.000075
  C      -0.086297     -5.088964      6.887697
  C       0.030778     -6.173090      7.770989
  C       1.043368     -7.122334      7.615190
  C       1.981993     -7.019396      6.581525
  C       3.080793     -8.036494      6.416179
  C       4.451185     -7.606597      6.913448
  C       5.562749     -8.416402      6.633314
  C       6.841974     -8.049003      7.047623
  C       7.033993     -6.858598      7.756638
  C       5.934438     -6.050756      8.048944
  C       4.653511     -6.422827      7.630672
  C       1.894853     -5.914032      5.723591
  C       0.884089     -4.967988      5.881907
  H      -4.246120     -1.890206      0.125009
  H      -2.494632     -1.993899     -0.193668
  H      -3.212028     -0.460202      0.339598
  H      -3.771564     -1.320647      2.525154
  H      -1.515243     -0.370666      2.150211
  H      -1.701587     -1.436718      3.559269
  H      -0.681234     -3.638897      3.644651
  H       1.214809     -5.075781      2.942176
  H       3.436826     -4.250582      0.002962
  H       2.495158     -5.700058      0.346281
  H       4.052037     -3.065849      2.571278
  H       5.580345     -3.621904      4.445602
  H       6.178587     -5.997696      4.913284
  H       5.251232     -7.803640      3.475741
  H       3.728005     -7.240944      1.591417
  H       1.934944     -2.472925     -0.406968
  H       0.033014     -1.045840      0.292025
  H      -7.191695     -5.262514      6.158367
  H      -8.724635     -4.457322      5.731688
  H      -8.243567     -5.941412      4.884219
  H      -6.826063     -3.211465      4.789099
  H      -7.407724     -3.249400      2.361374
  H      -8.485391     -4.635139      2.641472
  H     -10.722996     -4.273199      3.483415
  H     -12.484954     -2.723302      4.282488
  H     -11.824927      0.933324      5.015121
  H     -13.065676     -0.030353      4.205804
  H     -14.846046     -0.656981      5.575575
  H     -15.770662     -1.339180      7.779615
  H     -14.261372     -1.563969      9.753111
  H     -11.823396     -1.103477      9.498227
  H     -10.905620     -0.438462      7.290508
  H      -9.593934      0.455038      4.486948
  H      -7.826398     -1.100767      3.707767
  H      -4.304837     -5.665303      7.403409
  H      -2.739349     -6.493518      7.585161
  H      -3.152213     -5.147978      8.663634
  H      -3.233026     -3.569739      6.770314
  H      -0.944911     -3.209185      6.358899
  H      -1.230744     -3.689940      8.035499
  H      -0.675159     -6.278224      8.596794
  H       1.108688     -7.960534      8.314128
  H       3.180154     -8.292720      5.347893
  H       2.796439     -8.970612      6.928934
  H       5.420291     -9.342947      6.070656
  H       7.694262     -8.689370      6.812110
  H       8.034675     -6.565079      8.077278
  H       6.071544     -5.119863      8.602570
  H       3.801947     -5.777838      7.852614
  H       2.636068     -5.787175      4.930109
  H       0.842181     -4.111364      5.206896
  N      -4.425420     -2.496181      4.794977
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5677971-KfrN/orca E -6456.864488406494
  N      -3.255202     -3.292844      2.266055
  C      -2.894109     -4.266632      1.233777
  C      -2.602352     -5.640462      1.823920
  N      -3.601705     -6.007942      2.828601
  C      -4.903084     -6.400375      2.282594
  C      -6.016162     -6.071706      3.272280
  N      -5.870639     -4.715449      3.803149
  Mo     -4.073111     -3.883129      3.981715
  N      -2.874086     -4.831874      5.265690
  C      -2.218759     -6.079280      4.856364
  C      -3.095414     -6.878343      3.895217
  H      -1.995725     -6.712867      5.727954
  H      -1.240854     -5.869339      4.388229
  H      -3.962880     -7.265381      4.447798
  H      -2.536911     -7.745299      3.488239
  H      -6.979627     -6.187672      2.746585
  H      -6.026376     -6.814741      4.093693
  H      -5.063783     -5.815679      1.365436
  H      -4.930571     -7.474047      2.008277
  H      -1.987905     -3.944771      0.697158
  H      -3.696771     -4.339849      0.475710
  H      -1.627532     -5.599897      2.326977
  H      -2.532829     -6.395368      1.017461
  C      -3.208228     -1.548637      0.446053
  C      -3.000333     -1.879361      1.924647
  C      -1.609539     -1.410677      2.442401
  C      -0.447891     -2.256310      2.008976
  C      -0.102636     -3.394831      2.751474
  C       0.944617     -4.221534      2.360423
  C       1.703268     -3.933081      1.218075
  C       2.855307     -4.828434      0.815022
  C       3.785905     -5.182103      1.956248
  C       4.351912     -4.174703      2.756286
  C       5.218286     -4.492228      3.802761
  C       5.533518     -5.826930      4.074212
  C       4.971667     -6.837560      3.289311
  C       4.104767     -6.515538      2.240209
  C       1.371852     -2.791671      0.481505
  C       0.310812     -1.969172      0.867219
  C      -7.858140     -4.966769      5.299587
  C      -7.120907     -4.100999      4.275917
  C      -8.035280     -3.694894      3.089301
  C      -9.143923     -2.772114      3.519867
  C     -10.464390     -3.220379      3.673872
  C     -11.466194     -2.366732      4.131396
  C     -11.182292     -1.031525      4.448073
  C     -12.268245     -0.118036      4.969890
  C     -12.829817     -0.564428      6.302036
  C     -14.192791     -0.845404      6.455876
  C     -14.705072     -1.263540      7.685523
  C     -13.856093     -1.406273      8.781758
  C     -12.492359     -1.128833      8.639534
  C     -11.985682     -0.714450      7.410583
  C      -9.866237     -0.579932      4.288676
  C      -8.863220     -1.435227      3.832868
  C      -3.264890     -5.425066      7.646840
  C      -2.661004     -4.414846      6.662373
  C      -1.202570     -3.995804      7.014200
  C      -0.102995     -5.022845      6.908988
  C       0.006605     -6.105055      7.795115
  C       1.008897     -7.065821      7.636248
  C       1.943034     -6.977151      6.595686
  C       3.024692     -8.012094      6.417847
  C       4.413458     -7.601212      6.887339
  C       5.509153     -8.424251      6.576713
  C       6.805043     -8.074920      6.962826
  C       7.029998     -6.889948      7.674431
  C       5.946501     -6.069326      7.997765
  C       4.648759     -6.422955      7.607074
  C       1.864819     -5.872474      5.736852
  C       0.865437     -4.914662      5.899145
  H      -4.198287     -1.883437      0.104784
  H      -2.448159     -2.002364     -0.203231
  H      -3.153509     -0.459894      0.310471
  H      -3.731399     -1.294803      2.497502
  H      -1.463157     -0.366999      2.123588
  H      -1.668949     -1.415486      3.540293
  H      -0.676984     -3.628368      3.649275
  H       1.197617     -5.094192      2.964458
  H       3.427720     -4.331856      0.014299
  H       2.463029     -5.761710      0.376499
  H       4.099509     -3.130328      2.559217
  H       5.645623     -3.694849      4.417072
  H       6.197650     -6.078159      4.902477
  H       5.203980     -7.883115      3.500340
  H       3.664695     -7.311802      1.631335
  H       1.960219     -2.535699     -0.402957
  H       0.080199     -1.079051      0.278813
  H      -7.189800     -5.220987      6.135303
  H      -8.722733     -4.419694      5.701183
  H      -8.232494     -5.901269      4.854193
  H      -6.821193     -3.167680      4.772509
  H      -7.395181     -3.191652      2.348679
  H      -8.462167     -4.589719      2.608295
  H     -10.707129     -4.258920      3.435413
  H     -12.484916     -2.743032      4.256435
  H     -11.858238      0.899852      5.066476
  H     -13.091365     -0.060077      4.241169
  H     -14.860983     -0.735153      5.599703
  H     -15.770774     -1.479906      7.784668
  H     -14.252464     -1.733605      9.742682
  H     -11.820587     -1.238531      9.491400
  H     -10.917385     -0.511285      7.302115
  H      -9.623510      0.458310      4.527290
  H      -7.840829     -1.062921      3.723433
  H      -4.329808     -5.570119      7.415390
  H      -2.772600     -6.407022      7.613309
  H      -3.181982     -5.047742      8.676852
  H      -3.238954     -3.486389      6.769211
  H      -0.948193     -3.142024      6.366856
  H      -1.241812     -3.607639      8.046788
  H      -0.698323     -6.201631      8.623278
  H       1.067051     -7.904056      8.335320
  H       3.100420     -8.276936      5.348419
  H       2.734220     -8.938895      6.940383
  H       5.340886     -9.346337      6.011220
  H       7.644457     -8.725162      6.703064
  H       8.043847     -6.610399      7.972944
  H       6.109438     -5.142363      8.553653
  H       3.809989     -5.767531      7.852520
  H       2.602537     -5.756989      4.937368
  H       0.828504     -4.060801      5.221141
  N      -4.423002     -2.443209      4.764665
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5677971-KfrN/orca E -6456.864668769516
  N      -3.275830     -3.300580      2.270781
  C      -2.923687     -4.264987      1.224926
  C      -2.622738     -5.645221      1.800286
  N      -3.611853     -6.024331      2.813318
  C      -4.918517     -6.414232      2.276574
  C      -6.023719     -6.094065      3.278526
  N      -5.874562     -4.741667      3.816645
  Mo     -4.076582     -3.908742      3.988316
  N      -2.864348     -4.868379      5.253898
  C      -2.208999     -6.110635      4.827306
  C      -3.092860     -6.902912      3.867471
  H      -1.976733     -6.752003      5.691402
  H      -1.235358     -5.894203      4.352057
  H      -3.954334     -7.297014      4.425439
  H      -2.536207     -7.764736      3.447887
  H      -6.991917     -6.206928      2.760373
  H      -6.026458     -6.842768      4.094876
  H      -5.088627     -5.822891      1.364885
  H      -4.947194     -7.485737      1.994255
  H      -2.023708     -3.936575      0.680146
  H      -3.735243     -4.332226      0.473976
  H      -1.642376     -5.607838      2.294046
  H      -2.558970     -6.393180      0.985016
  C      -3.249413     -1.543192      0.460970
  C      -3.029752     -1.882808      1.937615
  C      -1.638119     -1.408595      2.450740
  C      -0.472945     -2.247911      2.011229
  C      -0.115691     -3.384031      2.753377
  C       0.935580     -4.205149      2.357380
  C       1.686140     -3.913168      1.210165
  C       2.844254     -4.800748      0.805006
  C       3.776412     -5.148044      1.946709
  C       4.329376     -4.136849      2.748314
  C       5.193040     -4.447848      3.798560
  C       5.518702     -5.779712      4.072109
  C       4.970606     -6.794006      3.285178
  C       4.105935     -6.478687      2.232406
  C       1.342982     -2.773744      0.473884
  C       0.278099     -1.956712      0.864778
  C      -7.861209     -4.989382      5.317328
  C      -7.122949     -4.126120      4.291803
  C      -8.036540     -3.719391      3.104783
  C      -9.139783     -2.787988      3.531432
  C     -10.462644     -3.227536      3.688303
  C     -11.461111     -2.363229      4.136172
  C     -11.171235     -1.025728      4.439666
  C     -12.254845     -0.098255      4.946100
  C     -12.823558     -0.522516      6.284703
  C     -14.189257     -0.789964      6.438276
  C     -14.709334     -1.183069      7.675265
  C     -13.865404     -1.313997      8.779335
  C     -12.498815     -1.051143      8.637149
  C     -11.984296     -0.662103      7.400725
  C      -9.852232     -0.583547      4.279070
  C      -8.852489     -1.449603      3.833369
  C      -3.238955     -5.487494      7.632236
  C      -2.643748     -4.466507      6.654099
  C      -1.185132     -4.047786      7.004246
  C      -0.082925     -5.071644      6.892007
  C       0.026510     -6.160716      7.769746
  C       1.036230     -7.113321      7.612519
  C       1.979809     -7.008476      6.583645
  C       3.074814     -8.029638      6.416159
  C       4.448661     -7.605090      6.908217
  C       5.558128     -8.412052      6.611579
  C       6.840365     -8.050275      7.022103
  C       7.037422     -6.868650      7.744192
  C       5.939920     -6.063943      8.053306
  C       4.655998     -6.430234      7.638539
  C       1.900119     -5.898392      5.731287
  C       0.891553     -4.949897      5.890127
  H      -4.240454     -1.880399      0.123877
  H      -2.490716     -1.989608     -0.196975
  H      -3.201673     -0.452687      0.331622
  H      -3.761477     -1.305117      2.519522
  H      -1.499163     -0.362924      2.133240
  H      -1.692234     -1.416088      3.549828
  H      -0.683389     -3.619950      3.655297
  H       1.198747     -5.075510      2.962008
  H       3.412408     -4.299735      0.004306
  H       2.459068     -5.736604      0.366612
  H       4.067582     -3.094827      2.550373
  H       5.609368     -3.647793      4.414454
  H       6.180643     -6.025852      4.903369
  H       5.211166     -7.837338      3.497926
  H       3.675780     -7.277793      1.622560
  H       1.925613     -2.514524     -0.413855
  H       0.038411     -1.067605      0.276955
  H      -7.192831     -5.244437      6.152562
  H      -8.724005     -4.439800      5.719264
  H      -8.238262     -5.923304      4.873473
  H      -6.820740     -3.192907      4.787004
  H      -7.394430     -3.222514      2.360864
  H      -8.468217     -4.613985      2.627935
  H     -10.710589     -4.266864      3.457793
  H     -12.482445     -2.732053      4.261858
  H     -11.840093      0.919259      5.029614
  H     -13.075552     -0.045205      4.212776
  H     -14.853775     -0.687721      5.576368
  H     -15.777201     -1.388264      7.774274
  H     -14.268084     -1.620991      9.746397
  H     -11.830855     -1.151838      9.495175
  H     -10.913858     -0.470272      7.292652
  H      -9.605077      0.456495      4.506842
  H      -7.828357     -1.083754      3.720535
  H      -4.305093     -5.632088      7.405078
  H      -2.744001     -6.467692      7.586233
  H      -3.150877     -5.120832      8.665870
  H      -3.224429     -3.540918      6.773281
  H      -0.934277     -3.189138      6.362648
  H      -1.223374     -3.667170      8.039408
  H      -0.683160     -6.267720      8.591975
  H       1.095403     -7.955501      8.307002
  H       3.169277     -8.287793      5.347972
  H       2.788590     -8.962092      6.930650
  H       5.411714     -9.331542      6.038539
  H       7.690946     -8.688029      6.773347
  H       8.040463     -6.579314      8.061789
  H       6.080948     -5.139956      8.617321
  H       3.806119     -5.787596      7.873889
  H       2.644901     -5.769873      4.941571
  H       0.854826     -4.090232      5.218885
  N      -4.424818     -2.476569      4.789193
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5677971-KfrN/orca E -6456.864635185081
  N      -3.283540     -3.316212      2.287013
  C      -2.931867     -4.280619      1.240769
  C      -2.630189     -5.661059      1.815897
  N      -3.619238     -6.041482      2.828801
  C      -4.925556     -6.432049      2.292046
  C      -6.031034     -6.111247      3.293348
  N      -5.881925     -4.758522      3.829711
  Mo     -4.083927     -3.926248      4.004286
  N      -2.871291     -4.885538      5.269042
  C      -2.216549     -6.128235      4.842412
  C      -3.100305     -6.920056      3.882592
  H      -1.984090     -6.769581      5.706116
  H      -1.243153     -5.912268      4.366866
  H      -3.961706     -7.313891      4.440592
  H      -2.543769     -7.781838      3.462880
  H      -6.999023     -6.224695      2.775456
  H      -6.033760     -6.858859      4.110250
  H      -5.095588     -5.841572      1.380074
  H      -4.953777     -7.503784      2.010531
  H      -2.032806     -3.952263      0.694724
  H      -3.744384     -4.348222      0.490528
  H      -1.650170     -5.623135      2.310030
  H      -2.565454     -6.408867      0.999961
  C      -3.268230     -1.556911      0.477306
  C      -3.042744     -1.897577      1.953454
  C      -1.652292     -1.417476      2.465070
  C      -0.479756     -2.244246      2.017515
  C      -0.111027     -3.383674      2.752252
  C       0.949216     -4.191949      2.350634
  C       1.698793     -3.881876      1.206237
  C       2.870481     -4.751215      0.800113
  C       3.794698     -5.101271      1.947943
  C       4.317592     -4.094239      2.771510
  C       5.167930     -4.407451      3.831616
  C       5.512164     -5.737551      4.091474
  C       4.997320     -6.747645      3.280010
  C       4.143474     -6.430202      2.219386
  C       1.344019     -2.739215      0.477120
  C       0.269039     -1.936288      0.872605
  C      -7.879431     -4.995937      5.320603
  C      -7.132056     -4.138423      4.296387
  C      -8.037124     -3.731719      3.102278
  C      -9.138980     -2.793592      3.519236
  C     -10.464138     -3.226791      3.672930
  C     -11.460519     -2.356962      4.115059
  C     -11.166444     -1.019704      4.414513
  C     -12.246273     -0.087300      4.919020
  C     -12.811871     -0.504764      6.261108
  C     -14.177969     -0.761239      6.422776
  C     -14.694562     -1.149208      7.662688
  C     -13.846645     -1.286540      8.761308
  C     -12.479682     -1.034620      8.611016
  C     -11.968762     -0.649869      7.372031
  C      -9.845735     -0.583220      4.255073
  C      -8.847832     -1.455116      3.816105
  C      -3.238635     -5.494997      7.651868
  C      -2.644914     -4.479591      6.667193
  C      -1.184420     -4.060613      7.009169
  C      -0.084238     -5.086586      6.904713
  C       0.030665     -6.162657      7.797873
  C       1.038157     -7.117621      7.646941
  C       1.972423     -7.029637      6.607267
  C       3.061470     -8.056912      6.442133
  C       4.447013     -7.625662      6.897774
  C       5.548933     -8.439131      6.591595
  C       6.841266     -8.072124      6.968474
  C       7.056426     -6.878162      7.665263
  C       5.966886     -6.066365      7.983321
  C       4.672660     -6.438234      7.602801
  C       1.888361     -5.931399      5.740164
  C       0.883920     -4.978770      5.895055
  H      -4.259255     -1.896784      0.143025
  H      -2.509824     -2.000298     -0.183878
  H      -3.224870     -0.465971      0.348752
  H      -3.775822     -1.323078      2.538065
  H      -1.522817     -0.368250      2.153625
  H      -1.703292     -1.432982      3.565044
  H      -0.677701     -3.632965      3.652754
  H       1.221684     -5.064720      2.950429
  H       3.439346     -4.232222      0.009752
  H       2.501344     -5.686691      0.347363
  H       4.040026     -3.054221      2.584869
  H       5.558779     -3.610992      4.465747
  H       6.163704     -5.985945      4.930033
  H       5.254365     -7.789886      3.480038
  H       3.737576     -7.226341      1.591557
  H       1.925934     -2.465664     -0.407872
  H       0.020972     -1.043464      0.291220
  H      -7.216999     -5.250565      6.160959
  H      -8.743341     -4.442281      5.715581
  H      -8.256478     -5.929798      4.877455
  H      -6.830131     -3.204932      4.790686
  H      -7.388433     -3.240443      2.359686
  H      -8.469566     -4.625952      2.626420
  H     -10.715027     -4.266042      3.446170
  H     -12.483219     -2.721362      4.240125
  H     -11.828530      0.929297      4.996955
  H     -13.068390     -0.034866      4.188059
  H     -14.845536     -0.654513      5.565018
  H     -15.762733     -1.345957      7.768031
  H     -14.246500     -1.590136      9.730298
  H     -11.808602     -1.140798      9.464499
  H     -10.898091     -0.467391      7.257373
  H      -9.595320      0.456411      4.480081
  H      -7.822008     -1.094083      3.705074
  H      -4.306287     -5.636540      7.430316
  H      -2.747493     -6.476959      7.606864
  H      -3.144248     -5.125292      8.683733
  H      -3.223627     -3.552693      6.784484
  H      -0.934158     -3.208951      6.357696
  H      -1.218408     -3.669314      8.040314
  H      -0.672317     -6.257172      8.627603
  H       1.101272     -7.949954      8.352943
  H       3.134537     -8.339963      5.377657
  H       2.781445     -8.976159      6.983416
  H       5.388258     -9.368396      6.037984
  H       7.685472     -8.715463      6.712953
  H       8.067328     -6.584670      7.956186
  H       6.122139     -5.132502      8.527658
  H       3.828983     -5.789987      7.844557
  H       2.626647     -5.815239      4.941941
  H       0.843612     -4.128717      5.212115
  N      -4.434006     -2.492959      4.806149
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5677971-KfrN/orca E -6456.864702898552
  N      -3.278080     -3.299842      2.291542
  C      -2.928644     -4.263001      1.243392
  C      -2.626294     -5.644243      1.816152
  N      -3.614997     -6.026991      2.828483
  C      -4.921179     -6.416850      2.291231
  C      -6.026221     -6.096429      3.292959
  N      -5.876650     -4.743980      3.830216
  Mo     -4.078317     -3.912739      4.007826
  N      -2.865930     -4.874546      5.270715
  C      -2.211102     -6.116326      4.841525
  C      -3.095464     -6.906897      3.881008
  H      -1.977956     -6.759181      5.704058
  H      -1.237985     -5.899255      4.365785
  H      -3.956565     -7.301338      4.439104
  H      -2.539261     -7.768315      3.460015
  H      -6.994473     -6.209431      2.775502
  H      -6.028712     -6.844587      4.109497
  H      -5.091023     -5.825467      1.379701
  H      -4.949778     -7.488347      2.008766
  H      -2.030246     -3.934285      0.696441
  H      -3.742384     -4.329117      0.494245
  H      -1.646227     -5.606369      2.310438
  H      -2.560979     -6.390556      0.998959
  C      -3.260249     -1.538427      0.485924
  C      -3.033178     -1.881450      1.960794
  C      -1.639494     -1.407334      2.469378
  C      -0.474376     -2.243707      2.022574
  C      -0.108367     -3.378811      2.763308
  C       0.942443     -4.197947      2.359999
  C       1.683859     -3.904567      1.206685
  C       2.841392     -4.790182      0.793645
  C       3.777552     -5.140794      1.931738
  C       4.332410     -4.131547      2.733950
  C       5.196982     -4.445391      3.783069
  C       5.521997     -5.778258      4.054525
  C       4.973077     -6.790554      3.266119
  C       4.107164     -6.472411      2.214734
  C       1.332650     -2.765386      0.472350
  C       0.268294     -1.950405      0.870741
  C      -7.875527     -4.986375      5.316952
  C      -7.126703     -4.125198      4.297238
  C      -8.029815     -3.715345      3.103228
  C      -9.136120     -2.783852      3.521626
  C     -10.460047     -3.223557      3.668339
  C     -11.461505     -2.360135      4.110885
  C     -11.173949     -1.022941      4.417855
  C     -12.260128     -0.097346      4.921563
  C     -12.827366     -0.520856      6.260973
  C     -14.192991     -0.785461      6.417149
  C     -14.711351     -1.179270      7.654289
  C     -13.865783     -1.313715      8.755907
  C     -12.499319     -1.053280      8.611270
  C     -11.986541     -0.663234      7.374839
  C      -9.854264     -0.580055      4.265885
  C      -8.851235     -1.445594      3.826371
  C      -3.233786     -5.491250      7.651936
  C      -2.640537     -4.472173      6.670244
  C      -1.180389     -4.053262      7.013982
  C      -0.079330     -5.078375      6.904352
  C       0.031517     -6.162517      7.788222
  C       1.040654     -7.115938      7.633880
  C       1.982016     -7.017282      6.601538
  C       3.074297     -8.041684      6.435841
  C       4.454776     -7.612104      6.904891
  C       5.561183     -8.417987      6.594138
  C       6.848793     -8.053259      6.985648
  C       7.054538     -6.869350      7.702133
  C       5.960337     -6.065332      8.024902
  C       4.670928     -6.434841      7.629554
  C       1.901454     -5.911558      5.743130
  C       0.893787     -4.961791      5.899681
  H      -4.253337     -1.873849      0.153323
  H      -2.505563     -1.984468     -0.177179
  H      -3.212159     -0.447517      0.358690
  H      -3.762534     -1.305139      2.547547
  H      -1.503498     -0.360340      2.154204
  H      -1.688605     -1.418288      3.568927
  H      -0.669533     -3.616296      3.669486
  H       1.212505     -5.067740      2.963567
  H       3.405860     -4.285559     -0.007819
  H       2.455700     -5.725060      0.353396
  H       4.070579     -3.088837      2.538137
  H       5.614278     -3.646838      4.399726
  H       6.184373     -6.026746      4.885071
  H       5.213337     -7.834630      3.477090
  H       3.675551     -7.270051      1.604324
  H       1.908438     -2.504870     -0.419928
  H       0.022166     -1.061430      0.284294
  H      -7.214643     -5.243320      6.157300
  H      -8.739891     -4.434547      5.711974
  H      -8.251700     -5.918957      4.870261
  H      -6.825359     -3.193310      4.794934
  H      -7.380709     -3.218023      2.365438
  H      -8.458139     -4.608610      2.621405
  H     -10.706031     -4.262703      3.435098
  H     -12.483384     -2.729369      4.229728
  H     -11.848155      0.921550      5.003208
  H     -13.080783     -0.048003      4.188260
  H     -14.858731     -0.681204      5.556929
  H     -15.779089     -1.382885      7.755153
  H     -14.267047     -1.621696      9.722770
  H     -11.830055     -1.156998      9.467239
  H     -10.916125     -0.474135      7.264566
  H      -9.608992      0.459771      4.496595
  H      -7.826511     -1.079553      3.720682
  H      -4.301566     -5.632468      7.430341
  H      -2.742481     -6.473000      7.603242
  H      -3.139084     -5.125016      8.685289
  H      -3.219955     -3.545991      6.790345
  H      -0.930598     -3.198352      6.366575
  H      -1.214972     -3.666563      8.047094
  H      -0.676141     -6.264938      8.613334
  H       1.100571     -7.954480      8.332965
  H       3.155571     -8.316787      5.370386
  H       2.792326     -8.965785      6.968193
  H       5.407850     -9.339432      6.025480
  H       7.696705     -8.690459      6.726281
  H       8.061721     -6.577521      8.004582
  H       6.108214     -5.139410      8.584594
  H       3.823583     -5.792679      7.875573
  H       2.644499     -5.787534      4.950280
  H       0.855880     -4.106002      5.223369
  N      -4.429701     -2.481056      4.811618
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5677971-KfrN/orca E -6456.864702788754
  N      -3.275318     -3.293037      2.297340
  C      -2.926333     -4.257469      1.250880
  C      -2.619441     -5.635738      1.825970
  N      -3.606758     -6.019769      2.838598
  C      -4.912844     -6.412826      2.303668
  C      -6.016761     -6.091218      3.306614
  N      -5.868002     -4.736808      3.840305
  Mo     -4.070281     -3.904073      4.016080
  N      -2.853858     -4.862271      5.277423
  C      -2.197498     -6.102958      4.848174
  C      -3.083318     -6.896841      3.891395
  H      -1.961045     -6.744193      5.711138
  H      -1.225853     -5.884581      4.369757
  H      -3.942499     -7.291495      4.452470
  H      -2.526886     -7.758402      3.470796
  H      -6.986169     -6.207110      2.791781
  H      -6.016204     -6.837313      4.125271
  H      -5.084732     -5.823725      1.390931
  H      -4.940273     -7.484930      2.023698
  H      -2.029924     -3.928226      0.700942
  H      -3.741642     -4.327187      0.504550
  H      -1.639711     -5.593041      2.320279
  H      -2.551137     -6.382991      1.010721
  C      -3.266152     -1.535374      0.488418
  C      -3.033336     -1.875522      1.962713
  C      -1.637461     -1.401780      2.464748
  C      -0.476792     -2.244666      2.019819
  C      -0.112060     -3.375184      2.767130
  C       0.935299     -4.198869      2.367058
  C       1.673848     -3.915591      1.209787
  C       2.829014     -4.804626      0.801554
  C       3.765507     -5.146891      1.940257
  C       4.326099     -4.131959      2.730664
  C       5.190528     -4.438092      3.780710
  C       5.509758     -5.768731      4.064766
  C       4.955107     -6.786642      3.287979
  C       4.089320     -6.476162      2.235756
  C       1.322842     -2.782381      0.467542
  C       0.262153     -1.962582      0.862950
  C      -7.868970     -4.979464      5.322448
  C      -7.118271     -4.117683      4.305286
  C      -8.018401     -3.707668      3.109589
  C      -9.129932     -2.781808      3.525798
  C     -10.452499     -3.227591      3.664774
  C     -11.460396     -2.368800      4.102409
  C     -11.180663     -1.030548      4.412756
  C     -12.275355     -0.108925      4.907738
  C     -12.845941     -0.528684      6.247446
  C     -14.211342     -0.800013      6.397865
  C     -14.733697     -1.188198      7.635624
  C     -13.892473     -1.309514      8.744006
  C     -12.526235     -1.042216      8.605247
  C     -12.009326     -0.658549      7.367911
  C      -9.861831     -0.582108      4.269968
  C      -8.852466     -1.442875      3.834866
  C      -3.223811     -5.482335      7.654938
  C      -2.628505     -4.461982      6.676931
  C      -1.167702     -4.047976      7.021495
  C      -0.068481     -5.074693      6.908392
  C       0.036300     -6.167665      7.781281
  C       1.042906     -7.122921      7.620978
  C       1.988048     -7.016898      6.594374
  C       3.076047     -8.044707      6.421223
  C       4.459829     -7.623048      6.886859
  C       5.563770     -8.424641      6.557906
  C       6.853907     -8.067687      6.948441
  C       7.064667     -6.896021      7.682047
  C       5.972967     -6.096406      8.022717
  C       4.681041     -6.458150      7.628405
  C       1.913766     -5.902328      5.747638
  C       0.907904     -4.951662      5.909085
  H      -4.260953     -1.870895      0.160960
  H      -2.514723     -1.983107     -0.176881
  H      -3.217575     -0.445121      0.358656
  H      -3.760509     -1.298855      2.551185
  H      -1.498550     -0.357332      2.143482
  H      -1.684182     -1.406676      3.564174
  H      -0.670251     -3.604667      3.677021
  H       1.205396     -5.063788      2.976480
  H       3.393104     -4.306436     -0.004350
  H       2.441412     -5.742069      0.369302
  H       4.069015     -3.090864      2.524781
  H       5.612605     -3.635043      4.387947
  H       6.172084     -6.011149      4.895963
  H       5.191100     -7.828957      3.508671
  H       3.653369     -7.278066      1.634358
  H       1.896594     -2.529583     -0.427908
  H       0.016874     -1.077740      0.270912
  H      -7.210482     -5.235595      6.164743
  H      -8.734720     -4.428238      5.714445
  H      -8.243016     -5.912740      4.874815
  H      -6.817952     -3.185754      4.803921
  H      -7.368433     -3.205972      2.376165
  H      -8.441499     -4.601312      2.623431
  H     -10.692679     -4.267267      3.427577
  H     -12.481716     -2.742078      4.213320
  H     -11.870986      0.913396      4.986042
  H     -13.093563     -0.068839      4.170294
  H     -14.873810     -0.705515      5.532520
  H     -15.801218     -1.397254      7.731860
  H     -14.297007     -1.612455      9.711670
  H     -11.860329     -1.135178      9.466778
  H     -10.939037     -0.463256      7.262707
  H      -9.622850      0.458838      4.502794
  H      -7.828982     -1.072168      3.734935
  H      -4.291918     -5.618877      7.433761
  H      -2.736010     -6.465626      7.602105
  H      -3.126959     -5.120364      8.688980
  H      -3.205844     -3.534788      6.799016
  H      -0.916597     -3.192040      6.376965
  H      -1.201406     -3.664539      8.055278
  H      -0.674764     -6.276858      8.601242
  H       1.097413     -7.968989      8.310762
  H       3.151289     -8.316872      5.355111
  H       2.792902     -8.968942      6.951364
  H       5.406538     -9.336216      5.975703
  H       7.699792     -8.701179      6.674733
  H       8.073827     -6.609994      7.983668
  H       6.124742     -5.180022      8.595746
  H       3.835749     -5.819270      7.888729
  H       2.659588     -5.772551      4.959719
  H       0.874175     -4.089549      5.241085
  N      -4.425176     -2.473877      4.815653
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5677971-KfrN/orca E -6456.864742703963
  N      -3.277336     -3.286755      2.313377
  C      -2.931998     -4.250021      1.264269
  C      -2.623000     -5.629446      1.836482
  N      -3.608345     -6.016390      2.850417
  C      -4.915013     -6.409442      2.316975
  C      -6.017499     -6.087637      3.321252
  N      -5.867501     -4.733288      3.854392
  Mo     -4.069203     -3.901845      4.032275
  N      -2.850473     -4.861934      5.289800
  C      -2.195593     -6.102569      4.857643
  C      -3.083217     -6.894780      3.901339
  H      -1.957462     -6.745093      5.719206
  H      -1.224869     -5.883990      4.377545
  H      -3.941537     -7.289670      4.463589
  H      -2.527857     -7.756072      3.478866
  H      -6.987581     -6.203255      2.807765
  H      -6.016233     -6.833598      4.139988
  H      -5.088032     -5.820386      1.404390
  H      -4.942837     -7.481592      2.037001
  H      -2.037647     -3.920227      0.711219
  H      -3.750288     -4.318605      0.520539
  H      -1.642350     -5.586680      2.329326
  H      -2.555147     -6.375216      1.019401
  C      -3.275257     -1.526238      0.507736
  C      -3.036143     -1.868647      1.980586
  C      -1.638464     -1.394822      2.478225
  C      -0.479226     -2.237248      2.028891
  C      -0.109911     -3.366749      2.775703
  C       0.933699     -4.192750      2.369280
  C       1.663975     -3.912385      1.206149
  C       2.812922     -4.806370      0.788690
  C       3.753828     -5.157527      1.921960
  C       4.327261     -4.147350      2.710166
  C       5.194944     -4.461666      3.756196
  C       5.504188     -5.795886      4.038614
  C       4.936673     -6.809032      3.264042
  C       4.068089     -6.490386      2.215467
  C       1.309853     -2.778626      0.465691
  C       0.252845     -1.956679      0.867446
  C      -7.879916     -4.970043      5.323913
  C      -7.118936     -4.110380      4.312114
  C      -8.008999     -3.696353      3.109882
  C      -9.124430     -2.771866      3.519144
  C     -10.448786     -3.217870      3.643499
  C     -11.460473     -2.361541      4.076900
  C     -11.182627     -1.025818      4.398087
  C     -12.280095     -0.108547      4.893183
  C     -12.854465     -0.535662      6.228873
  C     -14.221139     -0.801995      6.376467
  C     -14.746752     -1.197585      7.610312
  C     -13.907488     -1.332299      8.717215
  C     -12.540024     -1.070330      8.581121
  C     -12.019968     -0.678501      7.347932
  C      -9.862273     -0.576810      4.268958
  C      -8.849311     -1.434916      3.837466
  C      -3.209783     -5.478299      7.671775
  C      -2.617933     -4.460103      6.688531
  C      -1.154857     -4.045429      7.025297
  C      -0.056858     -5.073848      6.913757
  C       0.048094     -6.162703      7.792056
  C       1.054104     -7.119151      7.635051
  C       1.999132     -7.018245      6.606964
  C       3.085587     -8.048697      6.438104
  C       4.472375     -7.624073      6.891481
  C       5.574370     -8.426192      6.556762
  C       6.866742     -8.068254      6.938535
  C       7.081833     -6.894820      7.668827
  C       5.992166     -6.094453      8.015084
  C       4.697945     -6.457400      7.629834
  C       1.925185     -5.907307      5.754768
  C       0.919422     -4.955639      5.912633
  H      -4.271637     -1.860883      0.184292
  H      -2.527156     -1.973592     -0.161607
  H      -3.226720     -0.435658      0.379183
  H      -3.761013     -1.292920      2.573021
  H      -1.500986     -0.349933      2.157280
  H      -1.681116     -1.400684      3.577845
  H      -0.662495     -3.594751      3.689254
  H       1.206739     -5.057901      2.977446
  H       3.374824     -4.308566     -0.018637
  H       2.418288     -5.740753      0.355220
  H       4.077869     -3.103347      2.505771
  H       5.627292     -3.662174      4.361626
  H       6.168773     -6.044675      4.867010
  H       5.164391     -7.853946      3.484008
  H       3.621908     -7.288534      1.615904
  H       1.877348     -2.528095     -0.434347
  H       0.004132     -1.072308      0.275831
  H      -7.228595     -5.228263      6.171471
  H      -8.747310     -4.416204      5.709391
  H      -8.253326     -5.902093      4.873435
  H      -6.818941     -3.179783      4.813341
  H      -7.352290     -3.192569      2.383513
  H      -8.427925     -4.588365      2.617265
  H     -10.687047     -4.256001      3.398677
  H     -12.482979     -2.735238      4.177126
  H     -11.876935      0.913460      4.977566
  H     -13.095842     -0.066064      4.153772
  H     -14.882016     -0.697320      5.512255
  H     -15.815217     -1.402326      7.704446
  H     -14.314473     -1.641575      9.681642
  H     -11.875615     -1.174134      9.441285
  H     -10.948762     -0.487894      7.244609
  H      -9.624799      0.462159      4.510665
  H      -7.824445     -1.064147      3.748998
  H      -4.280105     -5.612314      7.457713
  H      -2.725044     -6.462967      7.616172
  H      -3.105033     -5.115865      8.705527
  H      -3.194252     -3.532378      6.811989
  H      -0.905166     -3.192815      6.375142
  H      -1.184106     -3.656195      8.057588
  H      -0.662088     -6.267562      8.614166
  H       1.108524     -7.961984      8.329165
  H       3.154601     -8.333460      5.374656
  H       2.803777     -8.966769      6.980476
  H       5.413703     -9.339349      5.977242
  H       7.710975     -8.702350      6.660466
  H       8.092718     -6.607917      7.963456
  H       6.147355     -5.176579      8.585556
  H       3.854246     -5.817935      7.894628
  H       2.670904     -5.781254      4.965286
  H       0.885780     -4.096513      5.240475
  N      -4.424893     -2.472040      4.834787
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5677971-KfrN/orca E -6456.864759812907
  N      -3.277378     -3.284312      2.337644
  C      -2.933557     -4.246270      1.286722
  C      -2.623664     -5.626414      1.856800
  N      -3.609382     -6.016269      2.869212
  C      -4.914893     -6.409923      2.334048
  C      -6.018319     -6.087697      3.336863
  N      -5.868443     -4.733381      3.869878
  Mo     -4.069805     -3.903884      4.054839
  N      -2.852452     -4.866190      5.310820
  C      -2.197405     -6.106066      4.876713
  C      -3.084513     -6.896418      3.918612
  H      -1.959337     -6.750167      5.736920
  H      -1.226677     -5.886491      4.397343
  H      -3.942997     -7.291920      4.479926
  H      -2.529127     -7.757063      3.494761
  H      -6.987782     -6.203135      2.822767
  H      -6.017976     -6.833363      4.155520
  H      -5.087090     -5.821475      1.421154
  H      -4.941711     -7.482241      2.054696
  H      -2.040312     -3.915958      0.732495
  H      -3.753073     -4.313944      0.544111
  H      -1.643815     -5.582796      2.350942
  H      -2.553911     -6.370984      1.038407
  C      -3.280028     -1.519812      0.537102
  C      -3.035401     -1.865867      2.007900
  C      -1.635745     -1.393814      2.501834
  C      -0.477841     -2.234840      2.045682
  C      -0.098972     -3.361677      2.792430
  C       0.943061     -4.186657      2.378735
  C       1.661128     -3.908613      1.207201
  C       2.806692     -4.803148      0.779596
  C       3.757192     -5.154263      1.905181
  C       4.342865     -4.143494      2.683134
  C       5.219197     -4.457148      3.722621
  C       5.525034     -5.791286      4.008597
  C       4.945733     -6.804960      3.243951
  C       4.068377     -6.486998      2.201912
  C       1.297822     -2.777143      0.467000
  C       0.243477     -1.955411      0.877066
  C      -7.893977     -4.966150      5.322329
  C      -7.121531     -4.107183      4.318716
  C      -7.999700     -3.688267      3.109548
  C      -9.120538     -2.767031      3.510618
  C     -10.444360     -3.217015      3.621869
  C     -11.461883     -2.364555      4.048379
  C     -11.190984     -1.028199      4.374051
  C     -12.294718     -0.115444      4.862729
  C     -12.865315     -0.538226      6.201338
  C     -14.231007     -0.804203      6.353265
  C     -14.753156     -1.195001      7.589895
  C     -13.911356     -1.325212      8.695274
  C     -12.544881     -1.063530      8.554821
  C     -12.028306     -0.676389      7.318925
  C      -9.871422     -0.574785      4.256913
  C      -8.852218     -1.429563      3.833643
  C      -3.207175     -5.480717      7.693748
  C      -2.616464     -4.464021      6.708402
  C      -1.152221     -4.050345      7.039496
  C      -0.055324     -5.079875      6.927062
  C       0.051652     -6.166082      7.808599
  C       1.056706     -7.123405      7.651103
  C       1.998732     -7.026444      6.619158
  C       3.082469     -8.059881      6.450319
  C       4.474662     -7.631461      6.881924
  C       5.573623     -8.430642      6.531153
  C       6.870073     -8.070523      6.896147
  C       7.092489     -6.897568      7.625114
  C       6.006053     -6.099714      7.986750
  C       4.707743     -6.465048      7.618627
  C       1.923007     -5.918057      5.763354
  C       0.918147     -4.965321      5.921880
  H      -4.277978     -1.852335      0.217282
  H      -2.535727     -1.967027     -0.136334
  H      -3.230439     -0.428867      0.410715
  H      -3.757386     -1.290770      2.604435
  H      -1.499815     -0.347895      2.183099
  H      -1.673989     -1.402688      3.601572
  H      -0.642648     -3.588805      3.711721
  H       1.223805     -5.049837      2.986763
  H       3.361501     -4.305539     -0.032877
  H       2.408324     -5.737317      0.349649
  H       4.096405     -3.099438      2.475924
  H       5.661219     -3.657132      4.319916
  H       6.196533     -6.039576      4.832033
  H       5.170864     -7.849633      3.466950
  H       3.613166     -7.285444      1.610098
  H       1.856020     -2.528190     -0.439500
  H      -0.012426     -1.072745      0.285464
  H      -7.251080     -5.228122      6.174753
  H      -8.762716     -4.410444      5.701264
  H      -8.266660     -5.895949      4.867144
  H      -6.822515     -3.178618      4.824135
  H      -7.336047     -3.180999      2.391828
  H      -8.412410     -4.578852      2.609266
  H     -10.677117     -4.255691      3.373012
  H     -12.483726     -2.741510      4.138930
  H     -11.899272      0.910495      4.940647
  H     -13.110596     -0.083731      4.123233
  H     -14.893855     -0.703297      5.490200
  H     -15.820840     -1.399662      7.687404
  H     -14.315604     -1.630932      9.661740
  H     -11.878449     -1.163935      9.413674
  H     -10.957931     -0.486021      7.212278
  H      -9.639541      0.464871      4.502203
  H      -7.828153     -1.055578      3.754436
  H      -4.278788     -5.609907      7.485019
  H      -2.727122     -6.467354      7.634481
  H      -3.095637     -5.120127      8.727173
  H      -3.191258     -3.535485      6.832470
  H      -0.904245     -3.199932      6.385808
  H      -1.177269     -3.657894      8.070586
  H      -0.655467     -6.267821      8.634345
  H       1.112770     -7.963951      8.348137
  H       3.138280     -8.360342      5.390263
  H       2.805525     -8.969737      7.009321
  H       5.407174     -9.343545      5.952677
  H       7.711676     -8.702511      6.605849
  H       8.106438     -6.608840      7.906496
  H       6.166998     -5.182016      8.556075
  H       3.866552     -5.827393      7.895386
  H       2.666392     -5.794898      4.970550
  H       0.882380     -4.108625      5.246380
  N      -4.427188     -2.474365      4.859113
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5677971-KfrN/orca E -6456.864779957239
  N      -3.275280     -3.273933      2.356555
  C      -2.936708     -4.236842      1.304831
  C      -2.623633     -5.616122      1.874643
  N      -3.606186     -6.006347      2.889863
  C      -4.913052     -6.401229      2.358696
  C      -6.013580     -6.076156      3.363949
  N      -5.861205     -4.720794      3.893511
  Mo     -4.061352     -3.893491      4.076560
  N      -2.839627     -4.855083      5.328465
  C      -2.187499     -6.095994      4.892832
  C      -3.078439     -6.886071      3.938173
  H      -1.946882     -6.739750      5.752601
  H      -1.218285     -5.877744      4.409915
  H      -3.935445     -7.280263      4.502676
  H      -2.525343     -7.747518      3.513135
  H      -6.984615     -6.192142      2.853037
  H      -6.011494     -6.819983      4.184327
  H      -5.087670     -5.815239      1.444658
  H      -4.940480     -7.474310      2.082159
  H      -2.046546     -3.907309      0.745333
  H      -3.760359     -4.305273      0.566762
  H      -1.642545     -5.570741      2.366312
  H      -2.554990     -6.360964      1.056592
  C      -3.287808     -1.510035      0.556139
  C      -3.033922     -1.856069      2.025283
  C      -1.630906     -1.385622      2.511375
  C      -0.476656     -2.228375      2.049592
  C      -0.095283     -3.355183      2.795013
  C       0.942014     -4.182924      2.375402
  C       1.653265     -3.907080      1.199510
  C       2.793573     -4.804711      0.765080
  C       3.742996     -5.167141      1.887906
  C       4.339163     -4.163145      2.666781
  C       5.212225     -4.487214      3.705853
  C       5.504572     -5.825225      3.990026
  C       4.915542     -6.832174      3.223681
  C       4.041047     -6.503737      2.182513
  C       1.288195     -2.775044      0.461007
  C       0.237978     -1.951207      0.876503
  C      -7.897511     -4.946787      5.331309
  C      -7.114043     -4.089450      4.334996
  C      -7.980448     -3.665276      3.119598
  C      -9.110467     -2.752427      3.513049
  C     -10.433946     -3.209422      3.600379
  C     -11.462138     -2.365407      4.017801
  C     -11.202368     -1.030976      4.359025
  C     -12.318130     -0.128064      4.838469
  C     -12.896957     -0.555942      6.172130
  C     -14.263677     -0.824624      6.313841
  C     -14.793915     -1.219552      7.545695
  C     -13.959362     -1.351116      8.656604
  C     -12.591961     -1.086670      8.526386
  C     -12.067257     -0.695586      7.295118
  C      -9.882890     -0.570699      4.266504
  C      -8.853178     -1.416839      3.851452
  C      -3.182160     -5.460889      7.715628
  C      -2.593705     -4.449131      6.723769
  C      -1.126060     -4.038322      7.044759
  C      -0.033312     -5.072593      6.935801
  C       0.070438     -6.154569      7.822753
  C       1.071165     -7.116713      7.668631
  C       2.012206     -7.028966      6.635032
  C       3.088476     -8.070666      6.468932
  C       4.488412     -7.644693      6.877531
  C       5.580010     -8.447393      6.512326
  C       6.882737     -8.091283      6.859653
  C       7.119098     -6.918562      7.584678
  C       6.040219     -6.116732      7.960016
  C       4.735593     -6.478246      7.609894
  C       1.940555     -5.924162      5.774245
  C       0.939801     -4.966707      5.929355
  H      -4.288535     -1.841391      0.243501
  H      -2.548879     -1.958577     -0.122350
  H      -3.237426     -0.419336      0.428926
  H      -3.751601     -1.280594      2.626530
  H      -1.495025     -0.339901      2.192138
  H      -1.663584     -1.394702      3.611280
  H      -0.633577     -3.580930      3.717709
  H       1.224615     -5.046504      2.982005
  H       3.349402     -4.304663     -0.045241
  H       2.389958     -5.734754      0.330264
  H       4.103021     -3.116065      2.460994
  H       5.662477     -3.692317      4.303980
  H       6.173289     -6.081754      4.813211
  H       5.130672     -7.879728      3.444927
  H       3.577606     -7.296918      1.589704
  H       1.841316     -2.527666     -0.448817
  H      -0.019575     -1.068330      0.285922
  H      -7.262604     -5.212670      6.188108
  H      -8.766739     -4.388366      5.704224
  H      -8.270442     -5.874352      4.872170
  H      -6.814657     -3.162964      4.843853
  H      -7.310547     -3.150590      2.413266
  H      -8.383399     -4.554225      2.608534
  H     -10.657959     -4.246655      3.338639
  H     -12.483900     -2.747503      4.088415
  H     -11.932436      0.901117      4.920118
  H     -13.128088     -0.103441      4.092148
  H     -14.920848     -0.722934      5.446347
  H     -15.862265     -1.426524      7.635105
  H     -14.369897     -1.660183      9.619349
  H     -11.931118     -1.188233      9.389563
  H     -10.996112     -0.503183      7.196497
  H      -9.659836      0.467747      4.524030
  H      -7.829616     -1.037459      3.790698
  H      -4.256524     -5.583606      7.516420
  H      -2.708968     -6.450635      7.653005
  H      -3.059191     -5.099909      8.747800
  H      -3.164909     -3.518423      6.848448
  H      -0.878049     -3.193578      6.383543
  H      -1.144711     -3.637843      8.073007
  H      -0.635905     -6.249610      8.649809
  H       1.124161     -7.954249      8.369457
  H       3.129196     -8.389391      5.413538
  H       2.812326     -8.969432      7.046128
  H       5.402679     -9.360200      5.936792
  H       7.718258     -8.726202      6.558337
  H       8.137926     -6.632821      7.852102
  H       6.212088     -5.198941      8.526146
  H       3.900415     -5.837379      7.897330
  H       2.683494     -5.807798      4.980024
  H       0.906875     -4.113125      5.249912
  N      -4.416939     -2.462971      4.879312
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5677971-KfrN/orca E -6456.864790210018
  N      -3.275161     -3.267919      2.369211
  C      -2.939781     -4.232079      1.317636
  C      -2.623535     -5.610138      1.888468
  N      -3.603049     -5.999529      2.907042
  C      -4.911066     -6.396798      2.380066
  C      -6.009440     -6.069567      3.387120
  N      -5.856090     -4.712742      3.913358
  Mo     -4.055651     -3.885622      4.092317
  N      -2.829646     -4.845041      5.341945
  C      -2.178487     -6.086396      4.906266
  C      -3.071892     -6.877819      3.955066
  H      -1.935601     -6.729123      5.766389
  H      -1.210421     -5.868697      4.420562
  H      -3.927373     -7.271642      4.522387
  H      -2.519688     -7.739671      3.529599
  H      -6.981624     -6.186892      2.878289
  H      -6.005680     -6.811682      4.209286
  H      -5.088513     -5.813710      1.464577
  H      -4.938210     -7.470714      2.106895
  H      -2.052074     -3.902642      0.753859
  H      -3.766396     -4.302287      0.583079
  H      -1.641022     -5.562908      2.377237
  H      -2.556505     -6.356169      1.071484
  C      -3.294942     -1.507024      0.566149
  C      -3.034653     -1.850626      2.034950
  C      -1.629209     -1.379946      2.514465
  C      -0.477535     -2.225306      2.051054
  C      -0.093904     -3.349136      2.799385
  C       0.940995     -4.179344      2.378763
  C       1.647130     -3.909340      1.198497
  C       2.785095     -4.809192      0.763036
  C       3.736180     -5.170444      1.884198
  C       4.340654     -4.165269      2.654888
  C       5.214697     -4.487777      3.693011
  C       5.499665     -5.825383      3.984501
  C       4.902102     -6.833525      3.226520
  C       4.026805     -6.506600      2.186128
  C       1.279387     -2.780695      0.456431
  C       0.231878     -1.954142      0.873260
  C      -7.899545     -4.930519      5.342942
  C      -7.109240     -4.076848      4.348581
  C      -7.968151     -3.652369      3.127454
  C      -9.105311     -2.744510      3.513131
  C     -10.428201     -3.206416      3.583366
  C     -11.464271     -2.367911      3.992817
  C     -11.212960     -1.034553      4.344089
  C     -12.336624     -0.138828      4.817525
  C     -12.917739     -0.568270      6.149833
  C     -14.284949     -0.834920      6.289752
  C     -14.817586     -1.230278      7.520418
  C     -13.984944     -1.365071      8.631678
  C     -12.617088     -1.103069      8.503102
  C     -12.090040     -0.710959      7.273183
  C      -9.894058     -0.569345      4.268788
  C      -8.856677     -1.409690      3.860827
  C      -3.164481     -5.445975      7.730608
  C      -2.577792     -4.436902      6.735325
  C      -1.108381     -4.029364      7.050829
  C      -0.018518     -5.066646      6.940257
  C       0.081758     -6.150770      7.824760
  C       1.078301     -7.117014      7.667990
  C       2.019090     -7.030983      6.634838
  C       3.089183     -8.078999      6.465636
  C       4.493678     -7.660085      6.864924
  C       5.579979     -8.464757      6.488103
  C       6.886323     -8.115635      6.829011
  C       7.131780     -6.947849      7.558747
  C       6.058247     -6.143839      7.945145
  C       4.750028     -6.498476      7.601653
  C       1.951731     -5.923490      5.777348
  C       0.954568     -4.962468      5.934424
  H      -4.297239     -1.839156      0.258730
  H      -2.558901     -1.956723     -0.114986
  H      -3.245242     -0.416582      0.436582
  H      -3.749643     -1.273995      2.638628
  H      -1.493478     -0.335239      2.191866
  H      -1.657915     -1.385887      3.614707
  H      -0.627856     -3.570423      3.725699
  H       1.225908     -5.040303      2.987731
  H       3.339903     -4.311475     -0.049279
  H       2.378856     -5.739224      0.330973
  H       4.110285     -3.118400      2.443199
  H       5.671666     -3.691930      4.284601
  H       6.169099     -6.080602      4.806989
  H       5.111543     -7.880621      3.453600
  H       3.556715     -7.300604      1.599796
  H       1.828546     -2.537713     -0.457001
  H      -0.027577     -1.073769      0.280013
  H      -7.269406     -5.196391      6.204174
  H      -8.769821     -4.369015      5.710451
  H      -8.272155     -5.858623      4.883568
  H      -6.809859     -3.149924      4.857501
  H      -7.294482     -3.134057      2.427200
  H      -8.363514     -4.542133      2.611413
  H     -10.645350     -4.243180      3.314098
  H     -12.485479     -2.753950      4.049591
  H     -11.958508      0.893074      4.898822
  H     -13.143750     -0.121206      4.068257
  H     -14.940597     -0.730772      5.422053
  H     -15.886311     -1.435220      7.608523
  H     -14.397296     -1.674809      9.593460
  H     -11.957687     -1.207479      9.366373
  H     -11.018548     -0.520634      7.175873
  H      -9.677622      0.468349      4.534479
  H      -7.833708     -1.026473      3.813668
  H      -4.240288     -5.564147      7.537437
  H      -2.695618     -6.437578      7.665486
  H      -3.034165     -5.085592      8.761883
  H      -3.146675     -3.504845      6.860451
  H      -0.860799     -3.186135      6.387994
  H      -1.122773     -3.627835      8.078442
  H      -0.624694     -6.245090      8.651124
  H       1.128113     -7.956581      8.366423
  H       3.121303     -8.402430      5.411710
  H       2.811738     -8.973829      7.047873
  H       5.395605     -9.373549      5.908613
  H       7.717541     -8.752011      6.518607
  H       8.153428     -6.667431      7.821076
  H       6.237237     -5.229748      8.514876
  H       3.919092     -5.855840      7.897777
  H       2.694823     -5.808273      4.983806
  H       0.924847     -4.106966      5.257336
  N      -4.408920     -2.453995      4.892742
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5677971-KfrN/orca E -6456.864802098701
  N      -3.271404     -3.266668      2.373216
  C      -2.936476     -4.231964      1.322651
  C      -2.621708     -5.609592      1.894929
  N      -3.601305     -5.995587      2.914391
  C      -4.909826     -6.392378      2.388138
  C      -6.007881     -6.063321      3.395073
  N      -5.853249     -4.706643      3.921416
  Mo     -4.051778     -3.881241      4.097448
  N      -2.825504     -4.840054      5.347492
  C      -2.176441     -6.082937      4.913204
  C      -3.071171     -6.873916      3.962949
  H      -1.934591     -6.725065      5.774082
  H      -1.208073     -5.867388      4.427115
  H      -3.927171     -7.266278      4.530467
  H      -2.520153     -7.736679      3.537821
  H      -6.979940     -6.179600      2.885852
  H      -6.005340     -6.805322      4.217257
  H      -5.087207     -5.810475      1.471966
  H      -4.937476     -7.466629      2.116569
  H      -2.048517     -3.903656      0.758738
  H      -3.762868     -4.302338      0.588269
  H      -1.638965     -5.563186      2.383023
  H      -2.556713     -6.357012      1.079244
  C      -3.286696     -1.506437      0.569259
  C      -3.028734     -1.849898      2.038163
  C      -1.623566     -1.381149      2.518946
  C      -0.472238     -2.225745      2.053623
  C      -0.089944     -3.352822      2.797705
  C       0.945253     -4.181435      2.375120
  C       1.653075     -3.906539      1.197175
  C       2.791511     -4.804112      0.758930
  C       3.739774     -5.173584      1.879414
  C       4.346567     -4.174079      2.655152
  C       5.218917     -4.504168      3.692050
  C       5.499971     -5.843872      3.977150
  C       4.899831     -6.846468      3.214329
  C       4.026088     -6.511876      2.175331
  C       1.286357     -2.774962      0.459189
  C       0.238478     -1.950213      0.877753
  C      -7.896335     -4.923757      5.350305
  C      -7.105144     -4.069427      4.357527
  C      -7.962738     -3.642230      3.137013
  C      -9.104288     -2.740237      3.522334
  C     -10.425943     -3.206785      3.580729
  C     -11.467854     -2.373439      3.985470
  C     -11.223887     -1.040678      4.344099
  C     -12.354963     -0.149617      4.808892
  C     -12.940646     -0.576357      6.140441
  C     -14.308280     -0.843820      6.275215
  C     -14.845998     -1.234388      7.505492
  C     -14.018143     -1.363223      8.621731
  C     -12.649911     -1.100511      8.498314
  C     -12.117711     -0.713493      7.268602
  C      -9.905885     -0.571271      4.282106
  C      -8.862641     -1.406468      3.878706
  C      -3.155733     -5.432034      7.738697
  C      -2.568751     -4.427786      6.738755
  C      -1.097337     -4.022988      7.049247
  C      -0.010332     -5.063368      6.939609
  C       0.090619     -6.143461      7.828947
  C       1.084158     -7.112785      7.673110
  C       2.021015     -7.034112      6.635793
  C       3.088128     -8.085132      6.468413
  C       4.494795     -7.666299      6.859467
  C       5.578633     -8.474048      6.483241
  C       6.886581     -8.124338      6.817151
  C       7.136153     -6.952847      7.538990
  C       6.065075     -6.145655      7.924620
  C       4.755338     -6.500874      7.588210
  C       1.952907     -5.930852      5.773168
  C       0.958928     -4.966680      5.929467
  H      -4.288250     -1.838841      0.260637
  H      -2.549658     -1.956049     -0.110431
  H      -3.236958     -0.416079      0.439443
  H      -3.743355     -1.272195      2.640816
  H      -1.487387     -0.335777      2.198789
  H      -1.652872     -1.389489      3.618965
  H      -0.624715     -3.577757      3.722578
  H       1.229320     -5.044955      2.980754
  H       3.348491     -4.301002     -0.048643
  H       2.385812     -5.730901      0.319626
  H       4.119503     -3.125660      2.448055
  H       5.677879     -3.712716      4.287572
  H       6.168407     -6.105024      4.798410
  H       5.106415     -7.895200      3.436250
  H       3.554241     -7.301527      1.584932
  H       1.836661     -2.528119     -0.452368
  H      -0.019980     -1.067411      0.287718
  H      -7.265852     -5.193357      6.209762
  H      -8.764697     -4.361604      5.720477
  H      -8.271629     -5.849840      4.889147
  H      -6.804203     -3.143855      4.867914
  H      -7.289221     -3.119203      2.440297
  H      -8.353619     -4.531517      2.616953
  H     -10.637647     -4.242811      3.304539
  H     -12.488258     -2.762875      4.031146
  H     -11.983919      0.885114      4.887563
  H     -13.158417     -0.140091      4.055423
  H     -14.960225     -0.744068      5.403700
  H     -15.914979     -1.439952      7.589531
  H     -14.434517     -1.668905      9.583413
  H     -11.994199     -1.200144      9.365595
  H     -11.045955     -0.522150      7.175583
  H      -9.695150      0.466177      4.553341
  H      -7.840923     -1.019352      3.840723
  H      -4.232804     -5.546572      7.549929
  H      -2.690838     -6.425591      7.674311
  H      -3.020102     -5.069430      8.768548
  H      -3.134743     -3.493711      6.862241
  H      -0.849239     -3.182625      6.382921
  H      -1.108059     -3.617862      8.075617
  H      -0.612644     -6.231698      8.658727
  H       1.135113     -7.948646      8.375796
  H       3.114931     -8.415382      5.416504
  H       2.811507     -8.975484      7.057620
  H       5.391151     -9.385686      5.909682
  H       7.715783     -8.763144      6.507173
  H       8.159023     -6.672077      7.795816
  H       6.247254     -5.228658      8.488177
  H       3.926302     -5.855818      7.883458
  H       2.693232     -5.821399      4.976231
  H       0.928837     -4.114363      5.248522
  N      -4.399628     -2.447776      4.895526
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5677971-KfrN/orca E -6456.864809813672
  N      -3.267080     -3.261822      2.374211
  C      -2.933681     -4.227831      1.323662
  C      -2.620303     -5.605827      1.896391
  N      -3.599385     -5.988991      2.917470
  C      -4.908627     -6.385083      2.392314
  C      -6.006069     -6.054888      3.399453
  N      -5.850499     -4.698271      3.925653
  Mo     -4.048098     -3.874137      4.099146
  N      -2.821690     -4.832982      5.349541
  C      -2.174512     -6.077257      4.916358
  C      -3.069988     -6.867499      3.966350
  H      -1.934220     -6.719291      5.777723
  H      -1.205611     -5.863726      4.430553
  H      -3.926456     -7.258968      4.533724
  H      -2.519753     -7.730865      3.541431
  H      -6.978122     -6.170616      2.890040
  H      -6.004176     -6.796796      4.221721
  H      -5.086228     -5.803861      1.475792
  H      -4.937067     -7.459575      2.121784
  H      -2.045791     -3.900474      0.759132
  H      -3.760558     -4.297659      0.589661
  H      -1.636748     -5.561181      2.382956
  H      -2.558316     -6.354148      1.081146
  C      -3.279331     -1.502372      0.569419
  C      -3.021850     -1.845398      2.038725
  C      -1.615813     -1.378290      2.519044
  C      -0.465548     -2.224046      2.053174
  C      -0.083615     -3.350976      2.797486
  C       0.950514     -4.180808      2.374264
  C       1.657534     -3.907382      1.195399
  C       2.793980     -4.806878      0.755455
  C       3.741746     -5.181000      1.874743
  C       4.355459     -4.184303      2.648953
  C       5.227982     -4.518566      3.684304
  C       5.502087     -5.859694      3.969623
  C       4.894745     -6.859495      3.208707
  C       4.020948     -6.520728      2.171082
  C       1.291552     -2.775522      0.457477
  C       0.244871     -1.949461      0.876761
  C      -7.892327     -4.915542      5.355479
  C      -7.101475     -4.060598      4.363205
  C      -7.959317     -3.632564      3.143599
  C      -9.105242     -2.736563      3.528882
  C     -10.424977     -3.208837      3.578411
  C     -11.472304     -2.381303      3.980180
  C     -11.236208     -1.048334      4.343997
  C     -12.373842     -0.163280      4.803382
  C     -12.958290     -0.587874      6.135995
  C     -14.325171     -0.858743      6.270600
  C     -14.862266     -1.246672      7.501660
  C     -14.034639     -1.368752      8.619171
  C     -12.667180     -1.102452      8.496001
  C     -12.135505     -0.718597      7.265291
  C      -9.920024     -0.573252      4.291408
  C      -8.871114     -1.402975      3.891644
  C      -3.150272     -5.420825      7.741288
  C      -2.563103     -4.418972      6.739369
  C      -1.091557     -4.015347      7.048750
  C      -0.005888     -5.057120      6.940511
  C       0.094674     -6.135253      7.832426
  C       1.086209     -7.106671      7.677522
  C       2.021094     -7.032485      6.638076
  C       3.085167     -8.086709      6.470667
  C       4.493636     -7.671466      6.859281
  C       5.574423     -8.484577      6.485224
  C       6.883974     -8.137791      6.816240
  C       7.138268     -6.963901      7.532948
  C       6.070207     -6.151386      7.916540
  C       4.758865     -6.503697      7.583097
  C       1.953749     -5.930910      5.773198
  C       0.962211     -4.964199      5.929084
  H      -4.281033     -1.834499      0.260562
  H      -2.542112     -1.952620     -0.109933
  H      -3.229225     -0.412030      0.439193
  H      -3.735527     -1.266058      2.641189
  H      -1.478886     -0.333081      2.198636
  H      -1.644533     -1.386117      3.619169
  H      -0.617766     -3.574814      3.723050
  H       1.234433     -5.044387      2.979877
  H       3.352291     -4.303593     -0.050960
  H       2.385648     -5.731591      0.314077
  H       4.133795     -3.134723      2.441579
  H       5.692504     -3.729321      4.278603
  H       6.170860     -6.123903      4.789603
  H       5.095704     -7.909260      3.431033
  H       3.543453     -7.308150      1.582091
  H       1.841329     -2.529650     -0.454781
  H      -0.013199     -1.066624      0.286630
  H      -7.260345     -5.188625      6.212262
  H      -8.758370     -4.352887      5.729362
  H      -8.270758     -5.839541      4.893081
  H      -6.799353     -3.135926      4.874340
  H      -7.287064     -3.105475      2.448809
  H      -8.346159     -4.522137      2.621128
  H     -10.630816     -4.244920      3.297384
  H     -12.491043     -2.775420      4.018154
  H     -12.010909      0.874932      4.877737
  H     -13.176214     -0.163431      4.048730
  H     -14.976884     -0.764566      5.397919
  H     -15.930603     -1.455496      7.585412
  H     -14.450520     -1.672231      9.581479
  H     -12.011619     -1.196878      9.364313
  H     -11.064274     -0.524633      7.172395
  H      -9.715283      0.464566      4.566639
  H      -7.851256     -1.010960      3.860360
  H      -4.227255     -5.533860      7.553876
  H      -2.686905     -6.415077      7.678060
  H      -3.013061     -5.057099      8.770053
  H      -3.127967     -3.484110      6.861421
  H      -0.842859     -3.176052      6.381376
  H      -1.101691     -3.609074      8.074342
  H      -0.607514     -6.220197      8.663404
  H       1.136891     -7.941064      8.382045
  H       3.109704     -8.418361      5.419082
  H       2.806852     -8.975725      7.061292
  H       5.383370     -9.398157      5.915555
  H       7.710715     -8.780813      6.507870
  H       8.162445     -6.685482      7.787427
  H       6.256078     -5.232476      8.476157
  H       3.932178     -5.854601      7.876601
  H       2.692851     -5.824964      4.974628
  H       0.932851     -4.113229      5.246348
  N      -4.391089     -2.438601      4.896853
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5677971-KfrN/orca E -6456.864815913452
  N      -3.262290     -3.258962      2.382758
  C      -2.930897     -4.226260      1.332731
  C      -2.619789     -5.604427      1.906507
  N      -3.598751     -5.983912      2.929030
  C      -4.909043     -6.378328      2.405152
  C      -6.005707     -6.045734      3.412319
  N      -5.848321     -4.689067      3.937883
  Mo     -4.044405     -3.867500      4.108546
  N      -2.817854     -4.826554      5.359272
  C      -2.173274     -6.072592      4.927363
  C      -3.070452     -6.862269      3.978607
  H      -1.934236     -6.714191      5.789447
  H      -1.204068     -5.861609      4.441039
  H      -3.927349     -7.252015      4.546467
  H      -2.521684     -7.726827      3.554266
  H      -6.977699     -6.160394      2.902626
  H      -6.005212     -6.787158      4.234993
  H      -5.086208     -5.797732      1.488178
  H      -4.939425     -7.453084      2.135733
  H      -2.042822     -3.900607      0.767653
  H      -3.758196     -4.295414      0.599113
  H      -1.635533     -5.561854      2.391830
  H      -2.560969     -6.353868      1.092077
  C      -3.272845     -1.500506      0.576547
  C      -3.014689     -1.843077      2.046081
  C      -1.607128     -1.378100      2.524300
  C      -0.458918     -2.225298      2.055660
  C      -0.075974     -3.352418      2.799210
  C       0.956417     -4.183294      2.373235
  C       1.660155     -3.911213      1.191897
  C       2.793617     -4.812654      0.747535
  C       3.743699     -5.191414      1.863203
  C       4.367298     -4.197619      2.633195
  C       5.243214     -4.535967      3.664338
  C       5.510591     -5.878294      3.949953
  C       4.892846     -6.875189      3.193858
  C       4.015848     -6.532359      2.160136
  C       1.293300     -2.778999      0.454801
  C       0.248783     -1.951564      0.877160
  C      -7.893281     -4.902840      5.364808
  C      -7.098651     -4.048797      4.374564
  C      -7.953004     -3.618069      3.153516
  C      -9.103861     -2.727141      3.536184
  C     -10.423250     -3.202338      3.568754
  C     -11.476624     -2.379981      3.965302
  C     -11.247166     -1.049436      4.341258
  C     -12.391478     -0.170551      4.794872
  C     -12.981357     -0.597881      6.124368
  C     -14.349334     -0.866807      6.253228
  C     -14.892051     -1.256512      7.481197
  C     -14.069071     -1.382402      8.601395
  C     -12.700589     -1.118196      8.483947
  C     -12.163264     -0.732512      7.256268
  C      -9.931209     -0.571570      4.306301
  C      -8.876284     -1.396042      3.911438
  C      -3.141740     -5.407604      7.753740
  C      -2.554670     -4.409645      6.747476
  C      -1.081067     -4.008822      7.052366
  C       0.002429     -5.052752      6.941045
  C       0.103742     -6.131028      7.832835
  C       1.093284     -7.104205      7.675148
  C       2.025425     -7.031708      6.632854
  C       3.088222     -8.086788      6.462937
  C       4.496948     -7.674032      6.852682
  C       5.576478     -8.489646      6.480490
  C       6.886210     -8.144744      6.811945
  C       7.141890     -6.970473      7.527449
  C       6.075022     -6.155663      7.909475
  C       4.763538     -6.505967      7.575462
  C       1.957246     -5.930275      5.767825
  C       0.967717     -4.961822      5.926429
  H      -4.275062     -1.831965      0.268167
  H      -2.536136     -1.951590     -0.102977
  H      -3.222035     -0.410240      0.445903
  H      -3.726810     -1.262022      2.648797
  H      -1.469569     -0.333073      2.203522
  H      -1.633711     -1.385685      3.624567
  H      -0.607847     -3.575410      3.726392
  H       1.241510     -5.046964      2.978273
  H       3.351332     -4.309194     -0.059195
  H       2.381695     -5.735118      0.305067
  H       4.151073     -3.147041      2.425471
  H       5.715754     -3.749010      4.255217
  H       6.182449     -6.145392      4.766538
  H       5.088014     -7.925806      3.416949
  H       3.530486     -7.317430      1.574668
  H       1.840773     -2.533958     -0.459226
  H      -0.009970     -1.068439      0.287675
  H      -7.262255     -5.180540      6.221032
  H      -8.757419     -4.337801      5.740192
  H      -8.275245     -5.824104      4.900112
  H      -6.795064     -3.125591      4.887229
  H      -7.279194     -3.087166      2.462849
  H      -8.335314     -4.506842      2.626625
  H     -10.624056     -4.236585      3.277976
  H     -12.494941     -2.776661      3.989124
  H     -12.034448      0.869431      4.870991
  H     -13.189751     -0.174981      4.036080
  H     -14.997342     -0.769886      5.378332
  H     -15.961120     -1.463950      7.560392
  H     -14.489320     -1.687357      9.561292
  H     -12.048627     -1.215814      9.354326
  H     -11.091215     -0.540455      7.167747
  H      -9.731352      0.464491      4.591084
  H      -7.856992     -1.001274      3.893628
  H      -4.219963     -5.517785      7.570344
  H      -2.681516     -6.403420      7.691021
  H      -2.999749     -5.041966      8.781512
  H      -3.116842     -3.472981      6.868853
  H      -0.832382     -3.170306      6.383892
  H      -1.087598     -3.601964      8.078026
  H      -0.596218     -6.214404      8.666098
  H       1.144976     -7.938416      8.379887
  H       3.112648     -8.415302      5.410350
  H       2.809049     -8.977310      7.050941
  H       5.384477     -9.403669      5.911925
  H       7.711934     -8.789681      6.504982
  H       8.166214     -6.693638      7.782276
  H       6.261920     -5.236564      8.468316
  H       3.937728     -5.855319      7.867884
  H       2.694435     -5.825755      4.967101
  H       0.937980     -4.110848      5.243645
  N      -4.381695     -2.429978      4.905333
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5677971-KfrN/orca E -6456.864816979897
  N      -3.261821     -3.256622      2.380068
  C      -2.930126     -4.223949      1.330167
  C      -2.618348     -5.601949      1.904271
  N      -3.596852     -5.981616      2.927428
  C      -4.907305     -6.376714      2.404554
  C      -6.003602     -6.044836      3.412365
  N      -5.847370     -4.687521      3.936912
  Mo     -4.043984     -3.864388      4.105970
  N      -2.815778     -4.821976      5.356695
  C      -2.170522     -6.067867      4.925289
  C      -3.067469     -6.858863      3.977382
  H      -1.930983     -6.708931      5.787704
  H      -1.201530     -5.856591      4.438574
  H      -3.923859     -7.249103      4.545793
  H      -2.518061     -7.723296      3.553498
  H      -6.975879     -6.160954      2.903300
  H      -6.001723     -6.785809      4.235559
  H      -5.085372     -5.796063      1.487685
  H      -4.937541     -7.451434      2.135064
  H      -2.042257     -3.897883      0.764833
  H      -3.757495     -4.293631      0.596692
  H      -1.633852     -5.559127      2.389097
  H      -2.559619     -6.351581      1.089959
  C      -3.270959     -1.498637      0.573172
  C      -3.014975     -1.840556      2.043082
  C      -1.608695     -1.374189      2.523023
  C      -0.459275     -2.220591      2.056291
  C      -0.077456     -3.348386      2.799597
  C       0.955345     -4.179200      2.374559
  C       1.660768     -3.906205      1.194644
  C       2.793321     -4.808735      0.749852
  C       3.741617     -5.192255      1.865622
  C       4.368089     -4.201542      2.637473
  C       5.243459     -4.544481      3.667902
  C       5.507279     -5.888349      3.950994
  C       4.886372     -6.882161      3.193269
  C       4.010013     -6.534751      2.160196
  C       1.295482     -2.772875      0.458266
  C       0.250478     -1.945635      0.879539
  C      -7.889728     -4.901216      5.367635
  C      -7.098211     -4.048147      4.374044
  C      -7.955352     -3.622355      3.152899
  C      -9.107570     -2.732351      3.534631
  C     -10.425659     -3.210032      3.568865
  C     -11.480254     -2.388690      3.964626
  C     -11.253405     -1.056645      4.337988
  C     -12.398681     -0.179150      4.791478
  C     -12.982696     -0.602433      6.124723
  C     -14.349671     -0.871128      6.260007
  C     -14.887287     -1.256114      7.491585
  C     -14.060053     -1.377852      8.608874
  C     -12.692502     -1.114229      8.484904
  C     -12.160295     -0.732958      7.253758
  C      -9.938820     -0.576216      4.301092
  C      -8.882660     -1.399704      3.907252
  C      -3.140426     -5.402498      7.751203
  C      -2.552666     -4.405020      6.744830
  C      -1.078927     -4.005100      7.050353
  C       0.004005     -5.049583      6.939497
  C       0.103929     -6.128657      7.830457
  C       1.092580     -7.102695      7.672395
  C       2.025220     -7.030212      6.630566
  C       3.087134     -8.085920      6.459410
  C       4.495539     -7.676249      6.853931
  C       5.574128     -8.494881      6.485496
  C       6.883797     -8.152771      6.820159
  C       7.140312     -6.978436      7.535337
  C       6.074353     -6.160804      7.913887
  C       4.762893     -6.508237      7.576545
  C       1.958593     -5.927883      5.766543
  C       0.969942     -4.958595      5.925474
  H      -4.272071     -1.831086      0.263010
  H      -2.532632     -1.949105     -0.104674
  H      -3.220984     -0.408323      0.442392
  H      -3.728474     -1.259953      2.644296
  H      -1.471611     -0.329135      2.201939
  H      -1.636767     -1.381438      3.623070
  H      -0.611209     -3.572342      3.725264
  H       1.239061     -5.043817      2.979011
  H       3.352870     -4.304229     -0.054937
  H       2.380366     -5.729413      0.304342
  H       4.154897     -3.149754      2.431596
  H       5.718555     -3.759908      4.260120
  H       6.178918     -6.158888      4.766909
  H       5.078567     -7.933969      3.414423
  H       3.522413     -7.317424      1.573216
  H       1.844301     -2.527224     -0.454598
  H      -0.007276     -1.061898      0.290431
  H      -7.256374     -5.176440      6.223584
  H      -8.753910     -4.336007      5.743542
  H      -8.271521     -5.824247      4.905249
  H      -6.795451     -3.122896      4.884221
  H      -7.283909     -3.092290      2.459292
  H      -8.336820     -4.513680      2.629194
  H     -10.624495     -4.245623      3.280434
  H     -12.497365     -2.787611      3.990026
  H     -12.044741      0.862504      4.861906
  H     -13.199277     -0.189301      4.035340
  H     -15.001003     -0.777260      5.387506
  H     -15.955651     -1.463100      7.575896
  H     -14.476354     -1.679095      9.571613
  H     -12.037228     -1.208700      9.352924
  H     -11.088990     -0.541287      7.160231
  H      -9.740808      0.461058      4.583668
  H      -7.864551     -1.002724      3.888220
  H      -4.218610     -5.512441      7.567360
  H      -2.680416     -6.398434      7.689035
  H      -2.998758     -5.036567      8.778924
  H      -3.114270     -3.468012      6.865992
  H      -0.829210     -3.166726      6.382044
  H      -1.085984     -3.598260      8.076013
  H      -0.596756     -6.212239      8.663077
  H       1.143006     -7.937727      8.376242
  H       3.113971     -8.409697      5.405366
  H       2.805556     -8.978796      7.042700
  H       5.381535     -9.409058      5.917327
  H       7.708810     -8.800037      6.516130
  H       8.164633     -6.703815      7.792660
  H       6.261874     -5.241703      8.472575
  H       3.937807     -5.855469      7.866353
  H       2.696176     -5.823492      4.966184
  H       0.941243     -4.107167      5.243201
  N      -4.382242     -2.427047      4.902844
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5677971-KfrN/orca E -6456.864819699395
  N      -3.261659     -3.256727      2.378029
  C      -2.930380     -4.224149      1.328093
  C      -2.618478     -5.602102      1.902212
  N      -3.596992     -5.982141      2.925269
  C      -4.907585     -6.376650      2.402428
  C      -6.003594     -6.044775      3.410502
  N      -5.847127     -4.687516      3.934915
  Mo     -4.043746     -3.864470      4.103951
  N      -2.815322     -4.822116      5.354334
  C      -2.170290     -6.068119      4.922820
  C      -3.067500     -6.859190      3.975215
  H      -1.930604     -6.709138      5.785181
  H      -1.201430     -5.856977      4.435867
  H      -3.923722     -7.249233      4.543998
  H      -2.518267     -7.723769      3.551422
  H      -6.976110     -6.160998      2.902005
  H      -6.001245     -6.785642      4.233725
  H      -5.085546     -5.795447      1.485897
  H      -4.938355     -7.451221      2.132324
  H      -2.042614     -3.898241      0.762444
  H      -3.758000     -4.293808      0.594796
  H      -1.634047     -5.559141      2.387206
  H      -2.559396     -6.351634      1.087754
  C      -3.272333     -1.499445      0.570576
  C      -3.015326     -1.840733      2.040539
  C      -1.608655     -1.374064      2.519388
  C      -0.459642     -2.221663      2.053655
  C      -0.077881     -3.348027      2.799092
  C       0.954584     -4.179951      2.375421
  C       1.659581     -3.909632      1.194633
  C       2.791906     -4.813242      0.751624
  C       3.740937     -5.193200      1.867919
  C       4.367612     -4.200053      2.636434
  C       5.243433     -4.539622      3.667466
  C       5.507566     -5.882462      3.954467
  C       4.886542     -6.878658      3.199976
  C       4.009747     -6.534632      2.166284
  C       1.294119     -2.777977      0.455832
  C       0.249602     -1.949449      0.875933
  C      -7.889479     -4.902743      5.365593
  C      -7.097773     -4.048696      4.372991
  C      -7.954837     -3.621103      3.152743
  C      -9.106040     -2.730677      3.535915
  C     -10.425105     -3.206364      3.568361
  C     -11.478719     -2.384472      3.965336
  C     -11.249774     -1.054066      4.342155
  C     -12.394097     -0.175960      4.796844
  C     -12.980940     -0.601813      6.128220
  C     -14.348855     -0.868377      6.260911
  C     -14.889290     -1.255499      7.490777
  C     -14.063957     -1.381604      8.608931
  C     -12.695488     -1.120176      8.487545
  C     -12.160463     -0.736779      7.258086
  C      -9.934126     -0.575762      4.307304
  C      -8.879083     -1.399603      3.911800
  C      -3.141499     -5.404503      7.748162
  C      -2.553396     -4.406187      6.742925
  C      -1.080176     -4.005879      7.049830
  C       0.003289     -5.049750      6.939939
  C       0.102988     -6.128990      7.830697
  C       1.092119     -7.102513      7.673106
  C       2.025337     -7.029406      6.631869
  C       3.087382     -8.084827      6.460336
  C       4.495820     -7.675246      6.855308
  C       5.573982     -8.495074      6.488296
  C       6.883869     -8.153149      6.822556
  C       7.141060     -6.977735      7.535832
  C       6.075562     -6.158918      7.912973
  C       4.763818     -6.506216      7.576092
  C       1.959078     -5.926726      5.768194
  C       0.970086     -4.957818      5.926829
  H      -4.273857     -1.831553      0.261148
  H      -2.534626     -1.950549     -0.107669
  H      -3.222001     -0.409190      0.439400
  H      -3.728633     -1.259935      2.641981
  H      -1.471243     -0.329555      2.196726
  H      -1.636308     -1.379757      3.619515
  H      -0.611433     -3.569847      3.725406
  H       1.238294     -5.043222      2.981689
  H       3.350932     -4.311033     -0.054961
  H       2.378759     -5.735204      0.309037
  H       4.154169     -3.149027      2.427576
  H       5.718694     -3.753159      4.257050
  H       6.179447     -6.150322      4.770924
  H       5.079005     -7.929649      3.424106
  H       3.522003     -7.319181      1.581890
  H       1.842648     -2.534500     -0.457806
  H      -0.008133     -1.066913      0.285121
  H      -7.256066     -5.179509      6.220679
  H      -8.753054     -4.337692      5.742563
  H      -8.272078     -5.824647      4.902088
  H      -6.794642     -3.124319      4.884132
  H      -7.283039     -3.090841      2.459625
  H      -8.337439     -4.511207      2.628115
  H     -10.625638     -4.240575      3.277148
  H     -12.496753     -2.781691      3.988986
  H     -12.038099      0.864528      4.870534
  H     -13.193860     -0.182412      4.039805
  H     -14.998723     -0.770973      5.387765
  H     -15.958369     -1.460701      7.573061
  H     -14.482481     -1.684465      9.570377
  H     -12.041698     -1.218021      9.356268
  H     -11.088475     -0.546726      7.166621
  H      -9.734399      0.460229      4.592465
  H      -7.860139     -1.004151      3.894337
  H      -4.219293     -5.514971      7.563033
  H      -2.680865     -6.400100      7.685976
  H      -3.001204     -5.039122      8.776133
  H      -3.115360     -3.469471      6.864282
  H      -0.830171     -3.167382      6.381799
  H      -1.088419     -3.599138      8.075411
  H      -0.598363     -6.213303      8.662658
  H       1.142106     -7.937887      8.376595
  H       3.114712     -8.407488      5.405878
  H       2.805625     -8.978339      7.042620
  H       5.380854     -9.410089      5.921569
  H       7.708561     -8.801385      6.519711
  H       8.165574     -6.703208      7.792762
  H       6.263612     -5.238952      8.470185
  H       3.939120     -5.852445      7.864750
  H       2.697080     -5.821820      4.968307
  H       0.941491     -4.106280      5.244695
  N      -4.382980     -2.427511      4.901323
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5677971-KfrN/orca E -6456.864820480787
  N      -3.259784     -3.255432      2.380635
  C      -2.929349     -4.223396      1.330998
  C      -2.618032     -5.601189      1.905498
  N      -3.596774     -5.980850      2.928329
  C      -4.907417     -6.374828      2.405404
  C      -6.003253     -6.042025      3.413298
  N      -5.846259     -4.684554      3.936893
  Mo     -4.042590     -3.862412      4.106466
  N      -2.814767     -4.820104      5.357081
  C      -2.170224     -6.066473      4.925916
  C      -3.067718     -6.857602      3.978622
  H      -1.930608     -6.707215      5.788440
  H      -1.201387     -5.855773      4.438805
  H      -3.924032     -7.246964      4.547655
  H      -2.518884     -7.722620      3.555237
  H      -6.975823     -6.158241      2.905064
  H      -6.001055     -6.782343      4.236948
  H      -5.084911     -5.793657      1.488804
  H      -4.938827     -7.449433      2.135382
  H      -2.041506     -3.898347      0.765109
  H      -3.757144     -4.292807      0.597871
  H      -1.633784     -5.558228      2.390845
  H      -2.558777     -6.350867      1.091255
  C      -3.271175     -1.498211      0.573174
  C      -3.012690     -1.839729      2.042876
  C      -1.605042     -1.374267      2.520391
  C      -0.457038     -2.222646      2.053251
  C      -0.074847     -3.348996      2.798510
  C       0.956779     -4.181461      2.373783
  C       1.660540     -3.911599      1.192103
  C       2.792366     -4.815367      0.748423
  C       3.741300     -5.195982      1.864504
  C       4.368392     -4.203272      2.632998
  C       5.243338     -4.543425      3.664448
  C       5.506321     -5.886428      3.951752
  C       4.885069     -6.882196      3.197068
  C       4.009021     -6.537571      2.163090
  C       1.294653     -2.779996      0.453407
  C       0.250883     -1.951018      0.874519
  C      -7.889448     -4.898642      5.366553
  C      -7.096907     -4.045098      4.374114
  C      -7.953178     -3.617770      3.153243
  C      -9.105623     -2.728566      3.535661
  C     -10.424355     -3.205426      3.565761
  C     -11.479279     -2.384863      3.962106
  C     -11.252080     -1.054596      4.340485
  C     -12.397897     -0.178206      4.794827
  C     -12.984231     -0.604851      6.126093
  C     -14.351944     -0.873153      6.258483
  C     -14.891943     -1.261527      7.487985
  C     -14.066400     -1.386917      8.606177
  C     -12.698158     -1.123563      8.485149
  C     -12.163543     -0.739099      7.255989
  C      -9.936773     -0.575025      4.307825
  C      -8.880362     -1.397605      3.913078
  C      -3.141640     -5.402101      7.751021
  C      -2.553007     -4.404068      6.745767
  C      -1.079516     -4.004325      7.052513
  C       0.003640     -5.048464      6.941735
  C       0.102987     -6.128721      7.831230
  C       1.091825     -7.102389      7.672512
  C       2.025094     -7.028385      6.631457
  C       3.086793     -8.083878      6.458611
  C       4.495470     -7.675063      6.853536
  C       5.573010     -8.495789      6.486828
  C       6.883144     -8.154680      6.820855
  C       7.141240     -6.979199      7.533568
  C       6.076397     -6.159497      7.910338
  C       4.764372     -6.505989      7.573693
  C       1.959210     -5.924717      5.769008
  C       0.970458     -4.955735      5.928694
  H      -4.273612     -1.829041      0.264954
  H      -2.534870     -1.950268     -0.106127
  H      -3.219632     -0.408037      0.442035
  H      -3.724939     -1.258371      2.645148
  H      -1.467085     -0.329826      2.197835
  H      -1.631529     -1.380227      3.620631
  H      -0.607331     -3.570278      3.725690
  H       1.240922     -5.044560      2.980103
  H       3.351306     -4.312947     -0.058137
  H       2.378879     -5.737093      0.305665
  H       4.155744     -3.152122      2.424004
  H       5.718848     -3.757288      4.254067
  H       6.177445     -6.154749      4.768551
  H       5.076737     -7.933323      3.421296
  H       3.520898     -7.321801      1.578696
  H       1.842335     -2.536877     -0.460905
  H      -0.007107     -1.068437      0.283873
  H      -7.256655     -5.175679      6.221948
  H      -8.752820     -4.332971      5.743000
  H      -8.272392     -5.820319      4.903024
  H      -6.793857     -3.120645      4.885109
  H      -7.281176     -3.086820      2.460895
  H      -8.334678     -4.507972      2.627938
  H     -10.623591     -4.239555      3.273269
  H     -12.497018     -2.783024      3.983995
  H     -12.043616      0.862905      4.868508
  H     -13.197634     -0.186143      4.037698
  H     -15.001952     -0.776552      5.385199
  H     -15.960841     -1.468378      7.569954
  H     -14.484568     -1.690803      9.567282
  H     -12.044194     -1.220877      9.353895
  H     -11.091694     -0.547659      7.164772
  H      -9.738331      0.460895      4.594221
  H      -7.861718     -1.001192      3.897446
  H      -4.219568     -5.512043      7.565896
  H      -2.681560     -6.397968      7.688698
  H      -3.001107     -5.036815      8.779068
  H      -3.114512     -3.467047      6.867114
  H      -0.829441     -3.165750      6.384652
  H      -1.087350     -3.597836      8.078249
  H      -0.598401     -6.213845      8.663060
  H       1.141444     -7.938563      8.375053
  H       3.113814     -8.405302      5.403796
  H       2.804935     -8.977924      7.039940
  H       5.379160     -9.410891      5.920599
  H       7.707355     -8.803615      6.518321
  H       8.165944     -6.705312      7.790363
  H       6.265140     -5.239489      8.467124
  H       3.940214     -5.851503      7.862136
  H       2.697236     -5.819126      4.969279
  H       0.942053     -4.103482      5.247484
  N      -4.382035     -2.425329      4.903354
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5677971-KfrN/orca E -6456.864821021255
  N      -3.258892     -3.254677      2.381161
  C      -2.928554     -4.222879      1.331738
  C      -2.617347     -5.600559      1.906520
  N      -3.596259     -5.980198      2.929207
  C      -4.906865     -6.374071      2.406229
  C      -6.002661     -6.041103      3.414072
  N      -5.845713     -4.683460      3.937289
  Mo     -4.042087     -3.861331      4.106918
  N      -2.814251     -4.818715      5.357626
  C      -2.169721     -6.065210      4.926750
  C      -3.067254     -6.856635      3.979726
  H      -1.929993     -6.705695      5.789426
  H      -1.200938     -5.854588      4.439491
  H      -3.923546     -7.245789      4.548948
  H      -2.518436     -7.721809      3.556623
  H      -6.975280     -6.157586      2.906021
  H      -6.000274     -6.781177      4.237934
  H      -5.084268     -5.792791      1.489671
  H      -4.938422     -7.448638      2.136103
  H      -2.040665     -3.898094      0.765741
  H      -3.756320     -4.292337      0.598630
  H      -1.633237     -5.557400      2.392108
  H      -2.557781     -6.350363      1.092411
  C      -3.269959     -1.497633      0.573520
  C      -3.011727     -1.839039      2.043217
  C      -1.604215     -1.373603      2.520872
  C      -0.456229     -2.222074      2.053951
  C      -0.074036     -3.348297      2.799403
  C       0.957451     -4.180943      2.374770
  C       1.660953     -3.911425      1.192868
  C       2.792288     -4.815616      0.748747
  C       3.741364     -5.197088      1.864424
  C       4.370125     -4.204967      2.632293
  C       5.245557     -4.545940      3.663123
  C       5.507408     -5.889167      3.950390
  C       4.884461     -6.884348      3.196330
  C       4.007883     -6.538898      2.163023
  C       1.295096     -2.779902      0.454024
  C       0.251529     -1.950734      0.875090
  C      -7.888828     -4.897451      5.367149
  C      -7.096445     -4.044058      4.374430
  C      -7.952811     -3.617201      3.153527
  C      -9.105960     -2.728811      3.535736
  C     -10.424445     -3.206312      3.564130
  C     -11.480178     -2.386512      3.959957
  C     -11.254077     -1.056383      4.339509
  C     -12.400781     -0.180877      4.793329
  C     -12.986344     -0.606871      6.125217
  C     -14.354070     -0.874504      6.258553
  C     -14.893563     -1.261861      7.488646
  C     -14.067474     -1.386957      8.606491
  C     -12.699219     -1.124346      8.484499
  C     -12.165111     -0.740855      7.254759
  C      -9.938996     -0.576177      4.308572
  C      -8.881774     -1.397998      3.914372
  C      -3.141651     -5.400400      7.751648
  C      -2.552718     -4.402561      6.746368
  C      -1.079162     -4.002930      7.053213
  C       0.003935     -5.047093      6.942253
  C       0.103202     -6.127681      7.831334
  C       1.091767     -7.101526      7.672039
  C       2.024817     -7.027348      6.630819
  C       3.086046     -8.083093      6.456968
  C       4.494922     -7.675423      6.852459
  C       5.571602     -8.498158      6.487708
  C       6.882010     -8.158044      6.821594
  C       7.141275     -6.981632      7.532315
  C       6.077297     -6.160031      7.907250
  C       4.764967     -6.505490      7.570669
  C       1.959136     -5.923256      5.768882
  C       0.970662     -4.954122      5.929128
  H      -4.272345     -1.828320      0.265231
  H      -2.533692     -1.949867     -0.105588
  H      -3.218208     -0.407477      0.442266
  H      -3.724003     -1.257586      2.645277
  H      -1.466133     -0.329191      2.198261
  H      -1.630859     -1.379565      3.621057
  H      -0.606472     -3.569332      3.726656
  H       1.241470     -5.043981      2.981233
  H       3.351226     -4.313167     -0.057823
  H       2.378308     -5.737005      0.305777
  H       4.158539     -3.153625      2.423238
  H       5.722470     -3.760245      4.252196
  H       6.179013     -6.158106      4.766649
  H       5.075329     -7.935646      3.420436
  H       3.518563     -7.322669      1.579042
  H       1.842594     -2.537109     -0.460471
  H      -0.006490     -1.068285      0.284251
  H      -7.255811     -5.174722      6.222300
  H      -8.751866     -4.331466      5.743912
  H      -8.272270     -5.818969      4.903715
  H      -6.793473     -3.119452      4.885179
  H      -7.281086     -3.085873      2.461177
  H      -8.333730     -4.507617      2.628203
  H     -10.622894     -4.240332      3.270663
  H     -12.497716     -2.785183      3.980412
  H     -12.047727      0.860742      4.865911
  H     -13.200711     -0.190456      4.036437
  H     -15.004515     -0.778107      5.385569
  H     -15.962477     -1.468132      7.571358
  H     -14.485261     -1.690040      9.568065
  H     -12.044812     -1.221453      9.352950
  H     -11.093263     -0.549945      7.162856
  H      -9.741333      0.459692      4.595762
  H      -7.863402     -1.000964      3.900026
  H      -4.219606     -5.510184      7.566371
  H      -2.681743     -6.396354      7.689417
  H      -3.001170     -5.035082      8.779717
  H      -3.114074     -3.465435      6.867534
  H      -0.829039     -3.164362      6.385349
  H      -1.086974     -3.596468      8.078983
  H      -0.598077     -6.213040      8.663242
  H       1.141205     -7.938004      8.374227
  H       3.113144     -8.403054      5.401694
  H       2.803717     -8.977776      7.037032
  H       5.376837     -9.414021      5.923063
  H       7.705558     -8.808504      6.520573
  H       8.166207     -6.708553      7.789056
  H       6.266938     -5.239323      8.462525
  H       3.941524     -5.849502      7.857681
  H       2.697031     -5.817533      4.969051
  H       0.942301     -4.101636      5.248213
  N      -4.382033     -2.424278      4.903639
