123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655500-DiCF/orca E -5894.206600343163
  N      -3.363440     -3.225774      1.899195
  C      -3.649581     -4.018722      0.720454
  C      -3.226211     -5.465824      0.934945
  N      -3.713777     -5.933829      2.221647
  C      -5.122773     -6.297195      2.159370
  C      -5.751694     -6.072371      3.531705
  N      -5.438010     -4.742306      4.007665
  Mo     -3.527277     -4.282073      3.624135
  N      -2.265727     -5.590302      4.555478
  C      -1.719286     -6.410156      3.506808
  C      -2.879275     -7.027996      2.708442
  H      -1.055012     -7.208046      3.867146
  H      -1.114765     -5.789248      2.828145
  H      -3.469416     -7.643542      3.388454
  H      -2.525537     -7.661104      1.879394
  H      -6.829274     -6.256464      3.438141
  H      -5.366085     -6.831583      4.236386
  H      -5.615559     -5.624560      1.454019
  H      -5.258282     -7.334924      1.814804
  H      -3.117015     -3.663908     -0.173057
  H      -4.727443     -3.980748      0.470645
  H      -2.134640     -5.492113      0.956717
  H      -3.575789     -6.112139      0.112413
  C      -3.823443     -1.195686      0.533771
  C      -2.892292     -1.898323      1.551414
  C      -2.861420     -0.995813      2.786880
  C      -1.449994     -1.940490      0.957220
  C      -0.461349     -2.659796      1.873272
  C       0.787748     -3.182231      1.154164
  C       0.519660     -4.402796      0.275433
  C       1.737548     -4.712047     -0.604009
  C       3.049423     -4.376577      0.117043
  C       2.886540     -4.558245      1.622172
  C       1.871113     -3.552450      2.181101
  C      -6.111361     -2.743044      5.235648
  C      -6.571836     -4.053301      4.589616
  C      -7.256123     -4.888247      5.698501
  C      -7.647482     -3.702636      3.517382
  C      -7.101925     -2.778745      2.431853
  C      -7.954789     -2.688401      1.158111
  C      -9.408398     -2.317609      1.456457
  C     -10.146260     -1.938558      0.166374
  C      -9.654792     -2.767654     -1.027989
  C      -9.161690     -4.131935     -0.558427
  C      -7.913625     -3.975558      0.318446
  C      -3.103485     -5.376946      6.834777
  C      -2.167555     -6.146585      5.887857
  C      -2.627532     -7.625837      5.971910
  C      -0.705737     -6.089407      6.427896
  C      -0.077237     -4.701012      6.324879
  C       1.448090     -4.691262      6.472635
  C       1.897224     -5.211447      7.840084
  C       3.417613     -5.169502      7.973529
  C       3.940341     -3.751587      7.765889
  C       3.504309     -3.228150      6.401217
  C       1.984494     -3.270548      6.274553
  H      -4.843653     -1.211893      0.910570
  H      -3.809191     -1.673767     -0.442362
  H      -3.516264     -0.160414      0.400316
  H      -2.586575      0.017003      2.498792
  H      -2.127049     -1.366632      3.491884
  H      -3.850788     -0.975329      3.238420
  H      -1.480938     -2.443810     -0.010499
  H      -1.115409     -0.917149      0.772670
  H      -0.991749     -3.489094      2.365170
  H      -0.130187     -1.969865      2.653053
  H       1.163555     -2.378043      0.510745
  H      -0.353394     -4.242650     -0.359084
  H       0.302780     -5.255782      0.923291
  H       1.722523     -5.770224     -0.875483
  H       1.678987     -4.137529     -1.531270
  H       3.334705     -3.341803     -0.083531
  H       3.852707     -5.015296     -0.256161
  H       2.552775     -5.579397      1.819091
  H       3.849482     -4.428417      2.120378
  H       1.391282     -3.983294      3.063046
  H       2.387357     -2.643412      2.497766
  H      -5.634926     -2.945566      6.191147
  H      -5.407486     -2.255391      4.567333
  H      -6.964238     -2.091787      5.412217
  H      -7.959622     -4.267508      6.249262
  H      -6.506506     -5.264683      6.391770
  H      -7.803189     -5.736398      5.293561
  H      -8.495743     -3.235006      4.021798
  H      -8.012925     -4.625807      3.064789
  H      -7.010561     -1.770228      2.840895
  H      -6.092733     -3.122713      2.176377
  H      -7.530922     -1.876658      0.554047
  H      -9.443281     -1.481124      2.157220
  H      -9.902879     -3.165618      1.931989
  H      -9.996710     -0.877882     -0.046970
  H     -11.217987     -2.093780      0.309771
  H     -10.460134     -2.886465     -1.755885
  H      -8.833076     -2.252768     -1.530578
  H      -9.959220     -4.621677      0.004293
  H      -8.931308     -4.766361     -1.417488
  H      -7.023408     -3.953807     -0.315872
  H      -7.827559     -4.846686      0.970188
  H      -3.377135     -5.999191      7.684791
  H      -2.626642     -4.483125      7.223871
  H      -4.001810     -5.114466      6.273891
  H      -2.055441     -8.282115      5.320741
  H      -2.505683     -7.988545      6.991249
  H      -3.680951     -7.698224      5.707006
  H      -0.709104     -6.428973      7.465152
  H      -0.096261     -6.790635      5.851517
  H      -0.497847     -4.046697      7.092426
  H      -0.340512     -4.292967      5.341354
  H       1.879229     -5.336606      5.697706
  H       1.447371     -4.595846      8.623519
  H       1.552446     -6.237350      7.980449
  H       3.711982     -5.535545      8.960281
  H       3.863714     -5.831010      7.226192
  H       5.030285     -3.740072      7.840859
  H       3.544102     -3.100292      8.548989
  H       3.859542     -2.204239      6.262232
  H       3.951272     -3.846197      5.618906
  H       1.686214     -2.898133      5.292285
  H       1.543778     -2.614113      7.029686
  N      -3.304350     -2.667054      4.994871
  H      -3.783372     -1.821350      4.688794
  H      -2.330653     -2.402425      5.137164
  H      -3.675276     -2.880877      5.919563
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655500-DiCF/orca E -5894.227626959693
  N      -3.320738     -3.124251      1.937857
  C      -3.626057     -3.910193      0.740865
  C      -3.220481     -5.362306      0.929150
  N      -3.716766     -5.851800      2.218216
  C      -5.142712     -6.203248      2.143712
  C      -5.765859     -6.001920      3.517384
  N      -5.442797     -4.669070      4.031196
  Mo     -3.510717     -4.210339      3.666642
  N      -2.266767     -5.559326      4.567242
  C      -1.725919     -6.379762      3.497835
  C      -2.888743     -6.973284      2.690291
  H      -1.073014     -7.198523      3.845981
  H      -1.107101     -5.757077      2.827938
  H      -3.489352     -7.595909      3.361611
  H      -2.542190     -7.599130      1.847413
  H      -6.849928     -6.177129      3.414794
  H      -5.390289     -6.784563      4.206194
  H      -5.630011     -5.510452      1.447158
  H      -5.288206     -7.235600      1.776102
  H      -3.087127     -3.551432     -0.151106
  H      -4.705236     -3.852417      0.488613
  H      -2.125054     -5.403747      0.949530
  H      -3.579459     -5.993478      0.093577
  C      -3.765870     -1.137851      0.490637
  C      -2.824099     -1.800077      1.527082
  C      -2.745311     -0.809380      2.689611
  C      -1.391146     -1.909405      0.909853
  C      -0.383283     -2.596301      1.836070
  C       0.839164     -3.183239      1.117124
  C       0.525100     -4.443548      0.306780
  C       1.720476     -4.828022     -0.584683
  C       3.062905     -4.484613      0.089091
  C       2.933389     -4.581325      1.609764
  C       1.945880     -3.523155      2.137343
  C      -6.323919     -2.720627      5.312158
  C      -6.642193     -4.044635      4.614822
  C      -7.286849     -4.964781      5.679940
  C      -7.713446     -3.738541      3.519789
  C      -7.226090     -2.742870      2.464464
  C      -8.062447     -2.690586      1.174797
  C      -9.551562     -2.444516      1.444537
  C     -10.293487     -2.099767      0.140109
  C      -9.708645     -2.862907     -1.064603
  C      -9.110371     -4.195254     -0.611051
  C      -7.896578     -3.953752      0.304175
  C      -3.094859     -5.347983      6.866881
  C      -2.177188     -6.132973      5.905176
  C      -2.661585     -7.605510      5.972153
  C      -0.710531     -6.100102      6.439379
  C      -0.059616     -4.717160      6.353357
  C       1.468609     -4.721419      6.493030
  C       1.931041     -5.270237      7.849595
  C       3.457915     -5.241938      7.972817
  C       3.994756     -3.822237      7.779217
  C       3.547106     -3.269152      6.424780
  C       2.021070     -3.300249      6.310313
  H      -4.786310     -1.110589      0.889646
  H      -3.782150     -1.674824     -0.462910
  H      -3.440528     -0.111140      0.289528
  H      -2.453237      0.177044      2.314381
  H      -2.000225     -1.133858      3.415370
  H      -3.730960     -0.723254      3.156236
  H      -1.456393     -2.467725     -0.033543
  H      -1.041381     -0.898810      0.657870
  H      -0.912192     -3.392366      2.386906
  H      -0.017106     -1.869805      2.575866
  H       1.217084     -2.418208      0.419298
  H      -0.365791     -4.297778     -0.316911
  H       0.302821     -5.260463      1.008261
  H       1.676547     -5.903867     -0.801680
  H       1.650728     -4.300358     -1.545404
  H       3.367409     -3.462834     -0.175680
  H       3.848355     -5.161336     -0.271221
  H       2.582620     -5.589091      1.871514
  H       3.914792     -4.447075      2.082868
  H       1.475338     -3.897656      3.056946
  H       2.488846     -2.603993      2.396673
  H      -5.853845     -2.903413      6.284000
  H      -5.658677     -2.142335      4.677292
  H      -7.245966     -2.154721      5.481079
  H      -8.055684     -4.415138      6.234524
  H      -6.522821     -5.307256      6.387366
  H      -7.759862     -5.845090      5.232020
  H      -8.611689     -3.350866      4.019257
  H      -7.998811     -4.681143      3.034081
  H      -7.221504     -1.734528      2.901579
  H      -6.184484     -2.995598      2.217536
  H      -7.692489     -1.829002      0.595404
  H      -9.672149     -1.626431      2.167333
  H      -9.987706     -3.345558      1.895027
  H     -10.228864     -1.019857     -0.048818
  H     -11.357747     -2.345765      0.255374
  H     -10.488508     -3.030720     -1.818511
  H      -8.918108     -2.266972     -1.541271
  H      -9.880243     -4.767182     -0.074913
  H      -8.808438     -4.793662     -1.480706
  H      -6.991576     -3.843872     -0.309741
  H      -7.749850     -4.834445      0.943189
  H      -3.375182     -5.971275      7.722466
  H      -2.598225     -4.455007      7.259363
  H      -4.002099     -5.061476      6.319909
  H      -2.097577     -8.267160      5.306583
  H      -2.541302     -7.984194      6.993542
  H      -3.724233     -7.661310      5.707735
  H      -0.713900     -6.455904      7.478009
  H      -0.111332     -6.809775      5.849530
  H      -0.471864     -4.063322      7.135725
  H      -0.324620     -4.288329      5.374899
  H       1.888994     -5.362274      5.699761
  H       1.489259     -4.659521      8.651699
  H       1.574746     -6.300412      7.979336
  H       3.760564     -5.629409      8.955540
  H       3.894432     -5.900525      7.207573
  H       5.091383     -3.820032      7.845864
  H       3.610290     -3.175604      8.581657
  H       3.912404     -2.240794      6.296602
  H       3.984175     -3.880528      5.621734
  H       1.713208     -2.906008      5.332738
  H       1.588247     -2.648480      7.084310
  N      -3.177447     -2.666424      5.145567
  H      -3.616260     -1.779290      4.910801
  H      -2.183199     -2.453020      5.284265
  H      -3.542168     -2.917426      6.069849
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655500-DiCF/orca E -5894.235074741810
  N      -3.326416     -3.188136      1.933831
  C      -3.622230     -3.981263      0.722695
  C      -3.224293     -5.434373      0.915694
  N      -3.740627     -5.932602      2.207494
  C      -5.179816     -6.284001      2.120623
  C      -5.813210     -6.080092      3.486438
  N      -5.480017     -4.735545      4.009651
  Mo     -3.547059     -4.275127      3.661899
  N      -2.301380     -5.612518      4.571758
  C      -1.753852     -6.457139      3.509474
  C      -2.908757     -7.059160      2.700244
  H      -1.102437     -7.274678      3.873535
  H      -1.126114     -5.847216      2.833323
  H      -3.517917     -7.679315      3.371419
  H      -2.558350     -7.691286      1.860410
  H      -6.898450     -6.251485      3.370309
  H      -5.453035     -6.870178      4.177603
  H      -5.657050     -5.589593      1.414077
  H      -5.323873     -7.317663      1.749245
  H      -3.068712     -3.627284     -0.162914
  H      -4.697640     -3.917954      0.450882
  H      -2.126569     -5.483399      0.953092
  H      -3.573727     -6.066900      0.073804
  C      -3.727664     -1.142868      0.532955
  C      -2.812413     -1.847319      1.567558
  C      -2.768059     -0.915461      2.786256
  C      -1.359655     -1.940104      0.990555
  C      -0.369203     -2.667395      1.907831
  C       0.877229     -3.218483      1.199953
  C       0.589106     -4.422132      0.295227
  C       1.821025     -4.766114     -0.570980
  C       3.144912     -4.479209      0.174286
  C       2.958323     -4.661204      1.684372
  C       1.950027     -3.628677      2.236246
  C      -6.280267     -2.765985      5.295918
  C      -6.670437     -4.078320      4.603296
  C      -7.328516     -4.978561      5.677543
  C      -7.736777     -3.731135      3.513154
  C      -7.232133     -2.738702      2.458167
  C      -8.073692     -2.649176      1.172511
  C      -9.558567     -2.360552      1.436924
  C     -10.290411     -1.988470      0.128691
  C      -9.722615     -2.757451     -1.087452
  C      -9.152145     -4.110323     -0.648702
  C      -7.937247     -3.906981      0.281370
  C      -3.097294     -5.340845      6.892425
  C      -2.191690     -6.149340      5.934147
  C      -2.656723     -7.623478      6.038564
  C      -0.714324     -6.078167      6.435385
  C      -0.088495     -4.683186      6.324838
  C       1.442882     -4.646461      6.424467
  C       1.969712     -5.191380      7.762213
  C       3.502107     -5.123110      7.839903
  C       4.004224     -3.690190      7.623853
  C       3.492197     -3.138859      6.287477
  C       1.961342     -3.212243      6.221096
  H      -4.764787     -1.125399      0.906187
  H      -3.723234     -1.642287     -0.446158
  H      -3.393333     -0.105088      0.378739
  H      -2.456904      0.090963      2.471244
  H      -2.049194     -1.274359      3.535000
  H      -3.773301     -0.839539      3.230235
  H      -1.397862     -2.456260      0.016646
  H      -1.002184     -0.915835      0.788034
  H      -0.907765     -3.497254      2.401608
  H      -0.028308     -1.982070      2.704723
  H       1.286088     -2.411480      0.561902
  H      -0.281064     -4.231239     -0.352898
  H       0.328171     -5.281269      0.938311
  H       1.777142     -5.829702     -0.858461
  H       1.792573     -4.180764     -1.504891
  H       3.470475     -3.442947     -0.020157
  H       3.942926     -5.139971     -0.199975
  H       2.592118     -5.684574      1.875227
  H       3.923460     -4.566163      2.207365
  H       1.439836     -4.055938      3.116330
  H       2.484720     -2.726325      2.578066
  H      -5.780529     -2.964285      6.257741
  H      -5.610907     -2.193773      4.642700
  H      -7.179008     -2.164512      5.496596
  H      -8.079692     -4.404858      6.243851
  H      -6.562582     -5.341055      6.381715
  H      -7.834870     -5.851575      5.239556
  H      -8.624388     -3.321231      4.024146
  H      -8.060348     -4.664869      3.024100
  H      -7.191385     -1.730183      2.905775
  H      -6.195662     -3.014043      2.197964
  H      -7.677713     -1.789387      0.600095
  H      -9.662054     -1.544548      2.171827
  H     -10.023012     -3.255328      1.884406
  H     -10.200678     -0.904305     -0.050834
  H     -11.365784     -2.206247      0.239007
  H     -10.505576     -2.895438     -1.849983
  H      -8.915329     -2.171981     -1.560126
  H      -9.939920     -4.676520     -0.122242
  H      -8.860392     -4.710466     -1.525514
  H      -7.019665     -3.812054     -0.324403
  H      -7.811548     -4.802727      0.911715
  H      -3.339766     -5.934393      7.786072
  H      -2.609181     -4.415238      7.234657
  H      -4.035636     -5.090669      6.371001
  H      -2.091533     -8.293876      5.373624
  H      -2.513295     -7.981170      7.070244
  H      -3.727875     -7.702940      5.791786
  H      -0.686904     -6.427479      7.481128
  H      -0.113338     -6.790463      5.840888
  H      -0.498084     -4.027016      7.114395
  H      -0.390013     -4.260363      5.350790
  H       1.854254     -5.279612      5.613472
  H       1.534911     -4.591606      8.584083
  H       1.638158     -6.233039      7.904925
  H       3.849140     -5.507604      8.813807
  H       3.931453     -5.776326      7.058819
  H       5.106365     -3.661099      7.654783
  H       3.635147     -3.049350      8.445280
  H       3.830203     -2.098270      6.146761
  H       3.918540     -3.736859      5.461393
  H       1.605894     -2.819893      5.253878
  H       1.533485     -2.568740      7.012533
  N      -3.184077     -2.730287      5.187476
  H      -3.608151     -1.826806      4.964577
  H      -2.184034     -2.533450      5.335326
  H      -3.556071     -2.985885      6.111368
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655500-DiCF/orca E -5894.238359082103
  N      -3.344443     -3.171275      1.966887
  C      -3.636636     -3.945148      0.741433
  C      -3.243559     -5.400399      0.914838
  N      -3.771806     -5.922326      2.196493
  C      -5.214251     -6.272848      2.097886
  C      -5.854153     -6.088868      3.461307
  N      -5.511972     -4.751294      4.004508
  Mo     -3.585789     -4.277458      3.678315
  N      -2.330457     -5.621047      4.560441
  C      -1.785518     -6.463998      3.492406
  C      -2.939056     -7.056516      2.681108
  H      -1.135897     -7.283149      3.854452
  H      -1.153170     -5.855823      2.819162
  H      -3.553116     -7.683264      3.342012
  H      -2.593024     -7.676620      1.831542
  H      -6.940406     -6.248498      3.335425
  H      -5.508550     -6.890961      4.144669
  H      -5.681673     -5.568141      1.394833
  H      -5.353333     -7.299720      1.708326
  H      -3.074237     -3.576094     -0.133671
  H      -4.708497     -3.870907      0.461040
  H      -2.146765     -5.459148      0.964291
  H      -3.587589     -6.020017      0.062140
  C      -3.697163     -1.110593      0.594940
  C      -2.810466     -1.830649      1.636896
  C      -2.779822     -0.928346      2.877355
  C      -1.355020     -1.942611      1.084535
  C      -0.399009     -2.701359      2.009662
  C       0.854557     -3.270228      1.333318
  C       0.566031     -4.434098      0.377826
  C       1.821851     -4.800836     -0.442581
  C       3.123194     -4.583882      0.363648
  C       2.869413     -4.794167      1.859645
  C       1.871724     -3.744777      2.397441
  C      -6.257356     -2.771908      5.284757
  C      -6.690657     -4.075050      4.600468
  C      -7.358196     -4.963239      5.673005
  C      -7.744132     -3.720149      3.506783
  C      -7.228055     -2.731893      2.455137
  C      -8.050861     -2.647038      1.159543
  C      -9.540527     -2.359353      1.390050
  C     -10.247957     -2.001355      0.064819
  C      -9.653370     -2.772226     -1.137660
  C      -9.079134     -4.118582     -0.685980
  C      -7.889312     -3.905226      0.272906
  C      -3.065342     -5.377624      6.914539
  C      -2.176851     -6.158171      5.924043
  C      -2.612201     -7.636945      6.022075
  C      -0.686087     -6.059306      6.373366
  C      -0.096566     -4.649653      6.277089
  C       1.433753     -4.576155      6.309688
  C       2.041148     -5.159978      7.594669
  C       3.572559     -5.056308      7.602897
  C       4.036412     -3.608036      7.406800
  C       3.441280     -3.017190      6.123117
  C       1.912292     -3.126773      6.128133
  H      -4.740736     -1.082393      0.948151
  H      -3.682025     -1.604085     -0.387388
  H      -3.348686     -0.075776      0.451771
  H      -2.447951      0.081033      2.592476
  H      -2.084068     -1.306872      3.637519
  H      -3.791867     -0.844071      3.306359
  H      -1.387186     -2.443188      0.101803
  H      -0.974102     -0.923233      0.897979
  H      -0.963803     -3.531952      2.473045
  H      -0.070559     -2.042499      2.833657
  H       1.316076     -2.459053      0.736892
  H      -0.268583     -4.195448     -0.299656
  H       0.241582     -5.300777      0.982033
  H       1.752478     -5.853147     -0.763834
  H       1.854243     -4.192529     -1.361390
  H       3.494871     -3.556428      0.208547
  H       3.913365     -5.260418      0.002004
  H       2.462762     -5.809126      2.010216
  H       3.812446     -4.749053      2.427033
  H       1.311127     -4.177384      3.244178
  H       2.416710     -2.870423      2.791375
  H      -5.724042     -2.978178      6.226433
  H      -5.603259     -2.195983      4.614821
  H      -7.140139     -2.159076      5.520993
  H      -8.107165     -4.383446      6.236411
  H      -6.597830     -5.328570      6.381175
  H      -7.870895     -5.834273      5.238645
  H      -8.634854     -3.307539      4.011163
  H      -8.073719     -4.652632      3.018607
  H      -7.186290     -1.722264      2.900010
  H      -6.188161     -3.005914      2.205698
  H      -7.645728     -1.788754      0.590978
  H      -9.664061     -1.541267      2.119248
  H     -10.011868     -3.250936      1.837741
  H     -10.163600     -0.917552     -0.118532
  H     -11.324400     -2.222086      0.154417
  H     -10.418941     -2.914323     -1.916485
  H      -8.842872     -2.181525     -1.598377
  H      -9.873146     -4.692915     -0.177613
  H      -8.764875     -4.720700     -1.553200
  H      -6.955803     -3.806896     -0.307248
  H      -7.769923     -4.798955      0.907548
  H      -3.238729     -5.971941      7.823739
  H      -2.601428     -4.430869      7.226682
  H      -4.040845     -5.168913      6.445676
  H      -2.053417     -8.286659      5.332524
  H      -2.433931     -8.006839      7.044142
  H      -3.687419     -7.735500      5.802393
  H      -0.608164     -6.438713      7.406597
  H      -0.091201     -6.744171      5.741641
  H      -0.487554     -4.022192      7.099452
  H      -0.452118     -4.204436      5.331506
  H       1.818861     -5.170590      5.456426
  H       1.632326     -4.602645      8.459391
  H       1.736581     -6.212059      7.717498
  H       3.976808     -5.466943      8.542893
  H       3.977543     -5.675966      6.781972
  H       5.137406     -3.555141      7.383213
  H       3.702677     -3.002624      8.269629
  H       3.750007     -1.965616      6.002091
  H       3.837541     -3.571303      5.252272
  H       1.496245     -2.707739      5.196721
  H       1.508033     -2.520259      6.960971
  N      -3.204022     -2.761486      5.272741
  H      -3.613382     -1.844346      5.074948
  H      -2.204000     -2.585646      5.434576
  H      -3.583223     -3.037691      6.185199
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655500-DiCF/orca E -5894.239987378734
  N      -3.343800     -3.213174      1.983079
  C      -3.632810     -3.992337      0.763193
  C      -3.250902     -5.446319      0.951192
  N      -3.798198     -5.957153      2.229303
  C      -5.240631     -6.301816      2.117781
  C      -5.894716     -6.103997      3.470626
  N      -5.544075     -4.765906      4.002614
  Mo     -3.620433     -4.295813      3.701984
  N      -2.371077     -5.635916      4.593154
  C      -1.824736     -6.499262      3.541909
  C      -2.975589     -7.090824      2.733276
  H      -1.185694     -7.314935      3.924265
  H      -1.177493     -5.911961      2.865041
  H      -3.602543     -7.705906      3.392607
  H      -2.632645     -7.718384      1.888878
  H      -6.981296     -6.250494      3.335023
  H      -5.568896     -6.901340      4.167636
  H      -5.690527     -5.601499      1.400304
  H      -5.374899     -7.330251      1.732789
  H      -3.059879     -3.631104     -0.108470
  H      -4.700460     -3.910579      0.472242
  H      -2.156873     -5.518543      1.017019
  H      -3.590417     -6.071142      0.101370
  C      -3.701511     -1.155778      0.624945
  C      -2.807182     -1.872571      1.657059
  C      -2.775175     -0.980057      2.900518
  C      -1.360212     -1.976380      1.085304
  C      -0.367254     -2.698918      1.995403
  C       0.892031     -3.234379      1.304524
  C       0.628498     -4.407553      0.353413
  C       1.885759     -4.748899     -0.472019
  C       3.187564     -4.494237      0.319069
  C       2.955319     -4.695962      1.818129
  C       1.934534     -3.672887      2.357086
  C      -6.267448     -2.765564      5.257295
  C      -6.718018     -4.064109      4.583388
  C      -7.400465     -4.935311      5.654440
  C      -7.758499     -3.708178      3.481929
  C      -7.237923     -2.728258      2.427239
  C      -8.063118     -2.639285      1.135319
  C      -9.547578     -2.332218      1.362687
  C     -10.250942     -1.974960      0.036870
  C      -9.664567     -2.753042     -1.163219
  C      -9.101196     -4.102158     -0.711635
  C      -7.915351     -3.900404      0.251415
  C      -3.057557     -5.370168      6.967223
  C      -2.191278     -6.153460      5.968405
  C      -2.634120     -7.626177      6.082545
  C      -0.694914     -6.053564      6.391735
  C      -0.104472     -4.646235      6.306928
  C       1.423424     -4.577273      6.313394
  C       2.055750     -5.189670      7.570923
  C       3.585200     -5.093100      7.550455
  C       4.055769     -3.647756      7.361092
  C       3.432654     -3.028576      6.105917
  C       1.905888     -3.130483      6.141769
  H      -4.740977     -1.124395      0.986045
  H      -3.696369     -1.651502     -0.354967
  H      -3.354994     -0.122072      0.473386
  H      -2.447347      0.032101      2.620874
  H      -2.077281     -1.355679      3.657066
  H      -3.782594     -0.899392      3.338349
  H      -1.405517     -2.488010      0.109742
  H      -0.999642     -0.955152      0.871527
  H      -0.895720     -3.544286      2.473906
  H      -0.048608     -2.029246      2.813180
  H       1.326753     -2.413641      0.701570
  H      -0.216273     -4.195901     -0.318582
  H       0.326080     -5.278764      0.961964
  H       1.840098     -5.803521     -0.787323
  H       1.895081     -4.149018     -1.395979
  H       3.532143     -3.460288      0.150070
  H       3.991788     -5.150061     -0.047257
  H       2.580282     -5.720151      1.984971
  H       3.900358     -4.622032      2.377565
  H       1.397445     -4.110100      3.215032
  H       2.456218     -2.781051      2.740200
  H      -5.714672     -2.971752      6.185014
  H      -5.627518     -2.184122      4.579515
  H      -7.144049     -2.152285      5.515027
  H      -8.158200     -4.352228      6.201049
  H      -6.652088     -5.292253      6.377861
  H      -7.906288     -5.810894      5.223343
  H      -8.651805     -3.291137      3.977961
  H      -8.095137     -4.640364      3.000161
  H      -7.182515     -1.718881      2.868981
  H      -6.201014     -3.008421      2.173792
  H      -7.648571     -1.788726      0.562625
  H      -9.663760     -1.511163      2.088393
  H     -10.029828     -3.213267      1.818763
  H     -10.159350     -0.893126     -0.150121
  H     -11.328999     -2.183263      0.126604
  H     -10.429649     -2.885949     -1.942957
  H      -8.850831     -2.169425     -1.625819
  H      -9.900529     -4.671559     -0.207224
  H      -8.791166     -4.709487     -1.575704
  H      -6.976421     -3.815821     -0.320620
  H      -7.807220     -4.793487      0.887457
  H      -3.175565     -5.945282      7.896605
  H      -2.607835     -4.406960      7.238359
  H      -4.058290     -5.197334      6.541036
  H      -2.090130     -8.283465      5.391163
  H      -2.446916     -7.993301      7.103283
  H      -3.710992     -7.719438      5.875405
  H      -0.594630     -6.450412      7.416274
  H      -0.111393     -6.731662      5.743940
  H      -0.480290     -4.026993      7.142078
  H      -0.475392     -4.183849      5.375405
  H       1.788062     -5.158387      5.442269
  H       1.667087     -4.648081      8.454301
  H       1.745013     -6.239908      7.684106
  H       4.007535     -5.520169      8.473752
  H       3.970155     -5.706225      6.715534
  H       5.155194     -3.602018      7.312292
  H       3.752640     -3.052632      8.241604
  H       3.746310     -1.978518      5.994387
  H       3.804799     -3.566216      5.215065
  H       1.468652     -2.695136      5.228932
  H       1.521187     -2.533774      6.990600
  N      -3.215353     -2.771569      5.328788
  H      -3.600247     -1.844666      5.128813
  H      -2.214610     -2.624592      5.503090
  H      -3.609971     -3.041525      6.233989
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655500-DiCF/orca E -5894.240609858850
  N      -3.357325     -3.196312      2.037760
  C      -3.631490     -3.962335      0.810644
  C      -3.241408     -5.413637      0.989502
  N      -3.800733     -5.938645      2.254894
  C      -5.235027     -6.297156      2.120508
  C      -5.911291     -6.115170      3.464310
  N      -5.576046     -4.782918      4.010268
  Mo     -3.658856     -4.287067      3.744180
  N      -2.396600     -5.618900      4.627759
  C      -1.835564     -6.473185      3.578147
  C      -2.974971     -7.067295      2.758887
  H      -1.195517     -7.283651      3.965826
  H      -1.181802     -5.882671      2.909175
  H      -3.604582     -7.691034      3.406864
  H      -2.622845     -7.684836      1.910790
  H      -6.995048     -6.262720      3.312116
  H      -5.593927     -6.915182      4.161901
  H      -5.680083     -5.597636      1.399706
  H      -5.348696     -7.324267      1.725449
  H      -3.054030     -3.588022     -0.052313
  H      -4.697263     -3.884218      0.511298
  H      -2.148048     -5.481418      1.067802
  H      -3.567885     -6.034265      0.131453
  C      -3.700490     -1.110530      0.712787
  C      -2.813653     -1.853591      1.733503
  C      -2.771033     -0.985299      2.989973
  C      -1.370499     -1.968819      1.161627
  C      -0.390064     -2.704826      2.071139
  C       0.862948     -3.255471      1.383716
  C       0.579815     -4.413763      0.421425
  C       1.833597     -4.779371     -0.396226
  C       3.135015     -4.558286      0.403137
  C       2.890861     -4.763034      1.898625
  C       1.889483     -3.723699      2.438445
  C      -6.348403     -2.796129      5.267175
  C      -6.767518     -4.089065      4.569677
  C      -7.472926     -4.974279      5.613358
  C      -7.778521     -3.731829      3.443127
  C      -7.242140     -2.736321      2.413283
  C      -8.035384     -2.643764      1.102330
  C      -9.527407     -2.355023      1.295122
  C     -10.200805     -1.992476     -0.043251
  C      -9.573617     -2.746743     -1.236076
  C      -9.006330     -4.094183     -0.788102
  C      -7.851840     -3.893886      0.210370
  C      -3.016181     -5.339692      7.020962
  C      -2.179648     -6.127146      6.004684
  C      -2.628372     -7.597674      6.143294
  C      -0.674098     -6.027198      6.382745
  C      -0.090195     -4.619216      6.290231
  C       1.435965     -4.550671      6.229191
  C       2.124806     -5.184919      7.444368
  C       3.650346     -5.093140      7.351081
  C       4.118861     -3.649084      7.155424
  C       3.435126     -3.006957      5.945387
  C       1.913181     -3.103516      6.056343
  H      -4.737148     -1.064754      1.077992
  H      -3.707636     -1.596865     -0.271114
  H      -3.338966     -0.081395      0.567723
  H      -2.425894      0.026085      2.729606
  H      -2.082295     -1.385685      3.741534
  H      -3.776349     -0.896506      3.427343
  H      -1.423700     -2.477728      0.185886
  H      -0.996858     -0.952757      0.946179
  H      -0.927818     -3.546739      2.546148
  H      -0.068816     -2.043090      2.893468
  H       1.318745     -2.438731      0.791767
  H      -0.254693     -4.177462     -0.254853
  H       0.248785     -5.281320      1.020061
  H       1.765734     -5.830447     -0.718116
  H       1.862860     -4.176422     -1.317446
  H       3.503774     -3.531859      0.241277
  H       3.926742     -5.228348      0.036355
  H       2.495114     -5.780072      2.059013
  H       3.833558     -4.712593      2.464081
  H       1.339891     -4.153991      3.291489
  H       2.426500     -2.845753      2.831721
  H      -5.802105     -3.007912      6.195519
  H      -5.713706     -2.188936      4.609721
  H      -7.239857     -2.206458      5.529082
  H      -8.262876     -4.410350      6.132663
  H      -6.746396     -5.319119      6.363949
  H      -7.943684     -5.858022      5.161298
  H      -8.692280     -3.332331      3.915557
  H      -8.091338     -4.662061      2.943120
  H      -7.207009     -1.731601      2.866172
  H      -6.196265     -3.001781      2.182704
  H      -7.615860     -1.783764      0.548140
  H      -9.671327     -1.542904      2.025369
  H     -10.011890     -3.243851      1.732637
  H     -10.120548     -0.907625     -0.215563
  H     -11.277675     -2.215447      0.016099
  H     -10.315817     -2.876950     -2.037631
  H      -8.756301     -2.146983     -1.670054
  H      -9.812265     -4.680823     -0.315608
  H      -8.665456     -4.686412     -1.650657
  H      -6.896331     -3.796676     -0.330736
  H      -7.754533     -4.792606      0.839578
  H      -3.069952     -5.894201      7.968227
  H      -2.579969     -4.360317      7.248421
  H      -4.041269     -5.203075      6.644165
  H      -2.104630     -8.267426      5.449590
  H      -2.425449     -7.957994      7.162986
  H      -3.708944     -7.684217      5.957154
  H      -0.537485     -6.436393      7.397799
  H      -0.109918     -6.696754      5.710355
  H      -0.431250     -4.007374      7.144912
  H      -0.499509     -4.146911      5.379549
  H       1.759075     -5.117770      5.332931
  H       1.780948     -4.657664      8.354214
  H       1.814679     -6.234808      7.556973
  H       4.115392     -5.532660      8.247149
  H       3.992591     -5.699569      6.493302
  H       5.214023     -3.609323      7.049034
  H       3.869950     -3.064122      8.059079
  H       3.748330     -1.957070      5.834992
  H       3.758825     -3.529279      5.027382
  H       1.430986     -2.653498      5.174054
  H       1.573002     -2.517609      6.930925
  N      -3.267553     -2.766241      5.407035
  H      -3.637072     -1.834658      5.204336
  H      -2.268593     -2.637864      5.600658
  H      -3.684709     -3.040125      6.300368
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655500-DiCF/orca E -5894.241016485842
  N      -3.352873     -3.204064      2.050237
  C      -3.632039     -3.974806      0.830116
  C      -3.236090     -5.422733      1.018174
  N      -3.797702     -5.938072      2.285883
  C      -5.228281     -6.304421      2.145477
  C      -5.916338     -6.111701      3.482368
  N      -5.583599     -4.777834      4.021452
  Mo     -3.668872     -4.276892      3.764965
  N      -2.404003     -5.599386      4.660733
  C      -1.835049     -6.459153      3.620483
  C      -2.970878     -7.059370      2.800657
  H      -1.201397     -7.268390      4.021206
  H      -1.171627     -5.877041      2.952023
  H      -3.601606     -7.680015      3.450853
  H      -2.615644     -7.682181      1.957142
  H      -6.999000     -6.257472      3.322116
  H      -5.606050     -6.907274      4.188748
  H      -5.672775     -5.614954      1.414289
  H      -5.332611     -7.336225      1.759100
  H      -3.063556     -3.602731     -0.039845
  H      -4.700729     -3.903737      0.537887
  H      -2.142190     -5.486201      1.096897
  H      -3.560662     -6.051297      0.164700
  C      -3.747665     -1.129944      0.718846
  C      -2.833397     -1.854562      1.730618
  C      -2.779044     -0.975723      2.977789
  C      -1.401175     -1.957062      1.130883
  C      -0.388724     -2.660666      2.029367
  C       0.854854     -3.198433      1.314705
  C       0.561780     -4.375224      0.378342
  C       1.796828     -4.737291     -0.468804
  C       3.117186     -4.483981      0.288298
  C       2.919264     -4.668059      1.792830
  C       1.918976     -3.634617      2.345231
  C      -6.366350     -2.778958      5.255239
  C      -6.779904     -4.076958      4.565112
  C      -7.498147     -4.948934      5.613343
  C      -7.778731     -3.729413      3.424143
  C      -7.227878     -2.754223      2.383169
  C      -8.018765     -2.670014      1.069829
  C      -9.506184     -2.355743      1.259655
  C     -10.175279     -2.002214     -0.083158
  C      -9.557559     -2.779662     -1.265532
  C      -9.012071     -4.130146     -0.800339
  C      -7.856189     -3.936898      0.197890
  C      -3.006722     -5.313406      7.060655
  C      -2.183052     -6.106655      6.038693
  C      -2.654713     -7.572423      6.173170
  C      -0.677325     -6.031916      6.415972
  C      -0.073477     -4.630817      6.349126
  C       1.454391     -4.586827      6.287354
  C       2.133767     -5.255892      7.489231
  C       3.660308     -5.192566      7.391468
  C       4.157662     -3.755501      7.217925
  C       3.481000     -3.076450      6.024509
  C       1.957951     -3.145316      6.140192
  H      -4.775957     -1.083086      1.107456
  H      -3.774903     -1.633289     -0.256795
  H      -3.395153     -0.101497      0.547986
  H      -2.438850      0.034163      2.705049
  H      -2.081664     -1.370579      3.725195
  H      -3.780199     -0.885819      3.423771
  H      -1.468272     -2.486661      0.167200
  H      -1.048327     -0.940271      0.885004
  H      -0.897588     -3.505383      2.530895
  H      -0.060564     -1.980568      2.834143
  H       1.279720     -2.382414      0.699258
  H      -0.294485     -4.160085     -0.278116
  H       0.257687     -5.237486      0.998997
  H       1.734827     -5.794914     -0.770646
  H       1.791156     -4.150582     -1.401234
  H       3.466294     -3.455036      0.099214
  H       3.907928     -5.148730     -0.090872
  H       2.544421     -5.688376      1.981166
  H       3.877515     -4.594340      2.329596
  H       1.402165     -4.057246      3.222219
  H       2.454538     -2.742249      2.707687
  H      -5.813147     -2.985268      6.181206
  H      -5.739658     -2.167172      4.594445
  H      -7.261786     -2.197919      5.522960
  H      -8.302592     -4.382938      6.107693
  H      -6.783053     -5.274665      6.384034
  H      -7.953204     -5.844933      5.169190
  H      -8.695220     -3.318399      3.881566
  H      -8.092992     -4.665358      2.934810
  H      -7.181223     -1.743754      2.822471
  H      -6.184744     -3.035703      2.157967
  H      -7.586245     -1.825247      0.502225
  H      -9.636551     -1.530192      1.977780
  H     -10.004393     -3.229812      1.711528
  H     -10.081847     -0.920559     -0.270035
  H     -11.255104     -2.210979     -0.020824
  H     -10.301039     -2.908373     -2.066548
  H      -8.730841     -2.197438     -1.706005
  H      -9.828303     -4.698830     -0.323101
  H      -8.678861     -4.737839     -1.655485
  H      -6.897289     -3.866654     -0.341878
  H      -7.777713     -4.827644      0.841538
  H      -3.031856     -5.856857      8.015874
  H      -2.576687     -4.326881      7.268761
  H      -4.041492     -5.193081      6.705162
  H      -2.138057     -8.251143      5.481708
  H      -2.465173     -7.938766      7.193504
  H      -3.735573     -7.639807      5.978629
  H      -0.544588     -6.462287      7.422706
  H      -0.121086     -6.695988      5.731517
  H      -0.404823     -4.028886      7.214514
  H      -0.474232     -4.136151      5.446151
  H       1.765987     -5.143125      5.380352
  H       1.802598     -4.740145      8.410500
  H       1.803607     -6.301781      7.582910
  H       4.119727     -5.654876      8.279406
  H       3.988154     -5.793060      6.523728
  H       5.252924     -3.738118      7.103388
  H       3.929937     -3.181205      8.134220
  H       3.814663     -2.030529      5.934734
  H       3.790900     -3.585045      5.094029
  H       1.481279     -2.671722      5.267085
  H       1.631780     -2.567714      7.025650
  N      -3.290938     -2.735102      5.428081
  H      -3.634853     -1.800144      5.200637
  H      -2.293976     -2.629162      5.643513
  H      -3.739403     -2.989965      6.311991
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655500-DiCF/orca E -5894.241241398889
  N      -3.333408     -3.251596      2.034575
  C      -3.620148     -4.031024      0.822196
  C      -3.237205     -5.480902      1.026572
  N      -3.807637     -5.974374      2.299011
  C      -5.239261     -6.334611      2.155313
  C      -5.934303     -6.120807      3.486645
  N      -5.593340     -4.785163      4.014724
  Mo     -3.673553     -4.301038      3.759105
  N      -2.416123     -5.618642      4.674744
  C      -1.852717     -6.496642      3.646484
  C      -2.992498     -7.095482      2.829743
  H      -1.234294     -7.311198      4.061053
  H      -1.177265     -5.932659      2.974338
  H      -3.628958     -7.702393      3.487569
  H      -2.640254     -7.733341      1.995937
  H      -7.017139     -6.259462      3.321505
  H      -5.633063     -6.912305      4.201951
  H      -5.679602     -5.653561      1.413528
  H      -5.347047     -7.371165      1.782543
  H      -3.054198     -3.672496     -0.054804
  H      -4.689749     -3.957518      0.533111
  H      -2.143917     -5.550708      1.107009
  H      -3.565207     -6.116811      0.179757
  C      -3.750318     -1.201140      0.670513
  C      -2.830659     -1.898216      1.698037
  C      -2.798400     -0.997247      2.930107
  C      -1.389388     -1.980518      1.110977
  C      -0.367662     -2.643827      2.031681
  C       0.902860     -3.148736      1.337792
  C       0.660410     -4.343282      0.408729
  C       1.918088     -4.673265     -0.418937
  C       3.218963     -4.369631      0.353547
  C       3.005497     -4.549378      1.856677
  C       1.965911     -3.542759      2.387067
  C      -6.368455     -2.774980      5.239180
  C      -6.786988     -4.073592      4.551772
  C      -7.514097     -4.933486      5.605803
  C      -7.786468     -3.723503      3.409953
  C      -7.228867     -2.767876      2.354371
  C      -8.042963     -2.670740      1.055082
  C      -9.516170     -2.310216      1.276394
  C     -10.204404     -1.943067     -0.053633
  C      -9.633739     -2.743527     -1.244382
  C      -9.123057     -4.109223     -0.782896
  C      -7.940578     -3.949236      0.190918
  C      -3.009988     -5.287785      7.067418
  C      -2.196072     -6.107452      6.057104
  C      -2.685559     -7.567161      6.213233
  C      -0.690031     -6.043728      6.431353
  C      -0.079687     -4.644769      6.357574
  C       1.448497     -4.611049      6.270405
  C       2.142865     -5.289136      7.458990
  C       3.668399     -5.239409      7.331665
  C       4.175923     -3.805966      7.153941
  C       3.482088     -3.115587      5.976730
  C       1.960394     -3.171770      6.122530
  H      -4.779233     -1.155641      1.058109
  H      -3.771848     -1.725827     -0.294353
  H      -3.405920     -0.173561      0.479134
  H      -2.455392      0.008246      2.645534
  H      -2.113467     -1.381852      3.694842
  H      -3.808770     -0.902366      3.354599
  H      -1.434406     -2.529543      0.157242
  H      -1.057049     -0.960990      0.848947
  H      -0.855577     -3.497228      2.538361
  H      -0.070588     -1.942501      2.830637
  H       1.309366     -2.324290      0.721408
  H      -0.191987     -4.160093     -0.262331
  H       0.375101     -5.209275      1.032932
  H       1.894446     -5.735721     -0.709728
  H       1.906412     -4.096172     -1.357476
  H       3.536766     -3.331080      0.161123
  H       4.035849     -5.012302     -0.008503
  H       2.660186     -5.579770      2.046851
  H       3.954014     -4.440571      2.405059
  H       1.450838     -3.974821      3.260694
  H       2.469106     -2.630902      2.748318
  H      -5.812553     -2.984155      6.163765
  H      -5.742679     -2.164620      4.576388
  H      -7.262819     -2.194831      5.511586
  H      -8.322646     -4.360516      6.085078
  H      -6.805516     -5.249457      6.387003
  H      -7.965140     -5.835603      5.169402
  H      -8.694340     -3.294790      3.868240
  H      -8.115862     -4.660138      2.931321
  H      -7.151590     -1.755898      2.786344
  H      -6.197270     -3.077101      2.113600
  H      -7.597699     -1.843666      0.471647
  H      -9.603768     -1.476015      1.991352
  H     -10.030659     -3.166141      1.744290
  H     -10.084501     -0.865240     -0.248271
  H     -11.288059     -2.122214      0.033067
  H     -10.397055     -2.853178     -2.029731
  H      -8.797561     -2.189585     -1.703207
  H      -9.947833     -4.648925     -0.286895
  H      -8.826081     -4.729811     -1.642398
  H      -6.991569     -3.916875     -0.369645
  H      -7.881327     -4.837137      0.840752
  H      -3.017086     -5.803360      8.038644
  H      -2.583504     -4.292535      7.240914
  H      -4.050087     -5.184789      6.721880
  H      -2.171018     -8.264136      5.537376
  H      -2.509176     -7.918736      7.241284
  H      -3.765741     -7.623580      6.009639
  H      -0.558171     -6.472096      7.438881
  H      -0.138042     -6.710879      5.746471
  H      -0.394364     -4.042329      7.228490
  H      -0.489987     -4.147986      5.460050
  H       1.740572     -5.165565      5.356041
  H       1.833161     -4.774573      8.388244
  H       1.806502     -6.333353      7.553047
  H       4.140000     -5.707011      8.210848
  H       3.974399     -5.840600      6.456541
  H       5.268743     -3.800410      7.014348
  H       3.974750     -3.233083      8.077338
  H       3.822569     -2.071433      5.888149
  H       3.769998     -3.621071      5.037510
  H       1.471687     -2.690340      5.259887
  H       1.657071     -2.595844      7.016936
  N      -3.302766     -2.737015      5.405022
  H      -3.618482     -1.800079      5.149191
  H      -2.307734     -2.653498      5.637190
  H      -3.778719     -2.966493      6.281560
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655500-DiCF/orca E -5894.241426789811
  N      -3.331336     -3.245595      2.072570
  C      -3.622084     -4.015087      0.853205
  C      -3.245742     -5.468776      1.048559
  N      -3.819334     -5.966786      2.318951
  C      -5.251354     -6.327347      2.170474
  C      -5.949658     -6.119172      3.501708
  N      -5.608774     -4.785929      4.038771
  Mo     -3.686195     -4.304694      3.787911
  N      -2.425229     -5.623517      4.698645
  C      -1.865749     -6.500994      3.665727
  C      -3.007202     -7.092411      2.845526
  H      -1.256104     -7.323537      4.077854
  H      -1.185395     -5.939871      2.996867
  H      -3.643783     -7.700209      3.502608
  H      -2.656179     -7.729315      2.010522
  H      -7.032002     -6.255927      3.331208
  H      -5.650914     -6.915708      4.212529
  H      -5.693114     -5.644810      1.430556
  H      -5.358350     -7.362669      1.794557
  H      -3.056013     -3.653794     -0.022569
  H      -4.691945     -3.936934      0.565025
  H      -2.152480     -5.541693      1.129076
  H      -3.574638     -6.098604      0.197891
  C      -3.760747     -1.167821      0.747543
  C      -2.828544     -1.888686      1.747232
  C      -2.769719     -1.007668      2.994305
  C      -1.396117     -1.968841      1.136321
  C      -0.359897     -2.638061      2.038567
  C       0.896699     -3.147204      1.321623
  C       0.632002     -4.342441      0.399107
  C       1.873214     -4.679925     -0.451437
  C       3.189837     -4.380366      0.296712
  C       3.002716     -4.557551      1.804246
  C       1.978154     -3.543713      2.351900
  C      -6.400751     -2.774482      5.256076
  C      -6.808162     -4.073662      4.560802
  C      -7.552261     -4.933105      5.603627
  C      -7.791111     -3.724621      3.404171
  C      -7.215209     -2.773842      2.353754
  C      -8.006023     -2.683366      1.039108
  C      -9.483520     -2.322073      1.232595
  C     -10.148268     -1.960788     -0.111806
  C      -9.553186     -2.764384     -1.289078
  C      -9.051709     -4.129286     -0.813483
  C      -7.887988     -3.966598      0.183840
  C      -3.008684     -5.279521      7.087636
  C      -2.201179     -6.108950      6.079600
  C      -2.694537     -7.566612      6.246234
  C      -0.693603     -6.045267      6.446919
  C      -0.089213     -4.642720      6.374528
  C       1.437642     -4.603132      6.259369
  C       2.155177     -5.295090      7.426350
  C       3.678807     -5.239084      7.271979
  C       4.179495     -3.801308      7.105775
  C       3.462356     -3.096200      5.950919
  C       1.942887     -3.160006      6.123261
  H      -4.781086     -1.116717      1.156946
  H      -3.807227     -1.678427     -0.223798
  H      -3.407797     -0.141522      0.564733
  H      -2.414319     -0.002925      2.722911
  H      -2.082997     -1.417957      3.744360
  H      -3.775524     -0.905057      3.430021
  H      -1.456149     -2.513713      0.180653
  H      -1.066354     -0.948462      0.874663
  H      -0.840729     -3.489779      2.553721
  H      -0.045616     -1.937057      2.831412
  H       1.293131     -2.324097      0.696891
  H      -0.231249     -4.155447     -0.257019
  H       0.354051     -5.205942      1.030033
  H       1.839697     -5.743376     -0.738053
  H       1.846844     -4.105179     -1.391189
  H       3.508747     -3.343360      0.097460
  H       3.996855     -5.028059     -0.078685
  H       2.654938     -5.585971      2.000863
  H       3.961909     -4.452755      2.334706
  H       1.477902     -3.971483      3.236297
  H       2.493292     -2.633484      2.700720
  H      -5.860786     -2.986198      6.189924
  H      -5.763742     -2.162697      4.604601
  H      -7.300224     -2.196296      5.515375
  H      -8.373038     -4.360315      6.062043
  H      -6.858451     -5.241507      6.401066
  H      -7.989828     -5.840040      5.162866
  H      -8.704741     -3.293342      3.848302
  H      -8.112642     -4.662821      2.923091
  H      -7.145867     -1.759499      2.781929
  H      -6.179946     -3.085137      2.133323
  H      -7.550270     -1.859204      0.459735
  H      -9.583213     -1.484285      1.941998
  H     -10.005973     -3.176618      1.694102
  H     -10.027799     -0.883241     -0.307988
  H     -11.232753     -2.143834     -0.044556
  H     -10.300934     -2.877305     -2.088974
  H      -8.707826     -2.211659     -1.732447
  H      -9.886467     -4.667719     -0.332863
  H      -8.736996     -4.750970     -1.665956
  H      -6.928179     -3.939491     -0.358502
  H      -7.844678     -4.851034      0.839731
  H      -2.998946     -5.779697      8.067272
  H      -2.589091     -4.277760      7.239369
  H      -4.053555     -5.190957      6.752311
  H      -2.177007     -8.270016      5.579114
  H      -2.524119     -7.909521      7.278426
  H      -3.773826     -7.622055      6.036868
  H      -0.556339     -6.477170      7.452230
  H      -0.142286     -6.706491      5.755711
  H      -0.390344     -4.049373      7.256292
  H      -0.516777     -4.140580      5.488046
  H       1.713769     -5.144289      5.331967
  H       1.860549     -4.794801      8.368154
  H       1.824457     -6.342268      7.510327
  H       4.167029     -5.716424      8.136975
  H       3.970623     -5.827137      6.383250
  H       5.269499     -3.791858      6.944380
  H       3.994794     -3.242329      8.041018
  H       3.796990     -2.049066      5.873755
  H       3.736132     -3.585834      4.999137
  H       1.438114     -2.668272      5.275450
  H       1.654521     -2.597898      7.031241
  N      -3.323779     -2.744145      5.438555
  H      -3.622675     -1.803887      5.173928
  H      -2.330238     -2.675790      5.680167
  H      -3.815089     -2.966758      6.308014
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655500-DiCF/orca E -5894.241524173739
  N      -3.329875     -3.243107      2.088533
  C      -3.615064     -4.007125      0.863163
  C      -3.236384     -5.460673      1.052818
  N      -3.813229     -5.965129      2.320004
  C      -5.243278     -6.334302      2.164456
  C      -5.947140     -6.136511      3.494616
  N      -5.616896     -4.802443      4.040279
  Mo     -3.694867     -4.310995      3.796435
  N      -2.421686     -5.622287      4.703585
  C      -1.858396     -6.494971      3.667393
  C      -2.996679     -7.088736      2.845239
  H      -1.250437     -7.319280      4.078238
  H      -1.177349     -5.931645      3.001705
  H      -3.630279     -7.700470      3.501699
  H      -2.642081     -7.723050      2.010030
  H      -7.027561     -6.280630      3.318998
  H      -5.645073     -6.934499      4.202035
  H      -5.687100     -5.652467      1.425220
  H      -5.342400     -7.368889      1.784923
  H      -3.046283     -3.640349     -0.008753
  H      -4.683888     -3.930261      0.570824
  H      -2.143129     -5.531105      1.137750
  H      -3.560138     -6.087642      0.198572
  C      -3.759488     -1.157077      0.775320
  C      -2.827429     -1.884861      1.768915
  C      -2.759991     -1.009868      3.020392
  C      -1.398014     -1.969688      1.153596
  C      -0.360590     -2.635720      2.057262
  C       0.883322     -3.170259      1.337570
  C       0.594550     -4.378497      0.439637
  C       1.823210     -4.748285     -0.416214
  C       3.151148     -4.451901      0.313552
  C       2.976462     -4.598136      1.826313
  C       1.970882     -3.560068      2.364099
  C      -6.421226     -2.805588      5.270962
  C      -6.822114     -4.097911      4.558439
  C      -7.574721     -4.968135      5.585401
  C      -7.796207     -3.736700      3.398209
  C      -7.212497     -2.773823      2.363274
  C      -7.990337     -2.669891      1.041924
  C      -9.469820     -2.310341      1.223388
  C     -10.120590     -1.935098     -0.124478
  C      -9.510326     -2.723689     -1.304367
  C      -9.013895     -4.094539     -0.839970
  C      -7.863006     -3.944151      0.174802
  C      -2.997861     -5.295359      7.099444
  C      -2.190398     -6.111570      6.081745
  C      -2.671348     -7.572880      6.243420
  C      -0.680977     -6.037485      6.441791
  C      -0.089786     -4.628399      6.374273
  C       1.434322     -4.573001      6.235489
  C       2.175333     -5.272499      7.383070
  C       3.696433     -5.197932      7.210203
  C       4.179484     -3.752584      7.056383
  C       3.440395     -3.040624      5.919378
  C       1.923543     -3.123686      6.108755
  H      -4.777379     -1.100445      1.189942
  H      -3.813770     -1.665206     -0.196715
  H      -3.400111     -0.132702      0.593824
  H      -2.388316     -0.009546      2.754545
  H      -2.082826     -1.434938      3.770577
  H      -3.766356     -0.893130      3.451966
  H      -1.461892     -2.520754      0.201483
  H      -1.067083     -0.951434      0.885380
  H      -0.845065     -3.474561      2.589477
  H      -0.032001     -1.925690      2.836120
  H       1.281371     -2.362537      0.693996
  H      -0.272612     -4.191900     -0.211574
  H       0.311363     -5.226220      1.089333
  H       1.773486     -5.816659     -0.681206
  H       1.794934     -4.191664     -1.366651
  H       3.481499     -3.423089      0.091918
  H       3.945889     -5.117234     -0.057053
  H       2.616157     -5.617776      2.044880
  H       3.941930     -4.496669      2.345716
  H       1.474894     -3.963849      3.261973
  H       2.501473     -2.650127      2.689235
  H      -5.892620     -3.027847      6.208794
  H      -5.775965     -2.187277      4.633404
  H      -7.323256     -2.229449      5.526075
  H      -8.403536     -4.400718      6.036150
  H      -6.889982     -5.278583      6.389661
  H      -8.002757     -5.874073      5.133583
  H      -8.713065     -3.310899      3.840837
  H      -8.112424     -4.669842      2.904557
  H      -7.148381     -1.764009      2.802927
  H      -6.175006     -3.081624      2.149715
  H      -7.528379     -1.839906      0.475897
  H      -9.576840     -1.480290      1.940652
  H      -9.996834     -3.170197      1.669569
  H     -10.001222     -0.855084     -0.306784
  H     -11.205062     -2.122518     -0.071586
  H     -10.247816     -2.827038     -2.114938
  H      -8.659695     -2.165129     -1.729925
  H      -9.854456     -4.639635     -0.377371
  H      -8.687500     -4.704409     -1.696459
  H      -6.896184     -3.913934     -0.354678
  H      -7.830663     -4.835152      0.822167
  H      -2.973428     -5.798937      8.077266
  H      -2.588630     -4.290341      7.250558
  H      -4.046435     -5.217568      6.773376
  H      -2.144286     -8.268879      5.576348
  H      -2.501113     -7.916609      7.275354
  H      -3.749138     -7.637662      6.029776
  H      -0.534572     -6.474417      7.443697
  H      -0.127473     -6.688758      5.742971
  H      -0.382243     -4.046765      7.266702
  H      -0.535652     -4.121922      5.499053
  H       1.700050     -5.100792      5.297223
  H       1.887868     -4.787751      8.335093
  H       1.857221     -6.324331      7.457124
  H       4.200439     -5.680544      8.063032
  H       3.983143     -5.771180      6.310272
  H       5.267086     -3.729571      6.881050
  H       4.000328     -3.207850      8.000913
  H       3.761704     -1.988645      5.852778
  H       3.708906     -3.514128      4.958181
  H       1.403586     -2.627747      5.272469
  H       1.640658     -2.575025      7.026633
  N      -3.356452     -2.750709      5.452885
  H      -3.644134     -1.809476      5.179389
  H      -2.365980     -2.689509      5.707464
  H      -3.863294     -2.968442      6.314113
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655500-DiCF/orca E -5894.241581879644
  N      -3.328406     -3.240495      2.111675
  C      -3.615243     -4.001608      0.884581
  C      -3.239518     -5.455747      1.072705
  N      -3.820205     -5.959801      2.338422
  C      -5.249819     -6.328700      2.177768
  C      -5.958049     -6.133099      3.505779
  N      -5.630688     -4.799166      4.054847
  Mo     -3.706679     -4.309028      3.816360
  N      -2.429708     -5.617013      4.723596
  C      -1.867364     -6.491949      3.688328
  C      -3.005718     -7.084047      2.865845
  H      -1.263889     -7.318234      4.100961
  H      -1.182731     -5.931737      3.024044
  H      -3.640716     -7.693703      3.522760
  H      -2.651342     -7.719925      2.031936
  H      -7.037531     -6.277582      3.325157
  H      -5.658676     -6.931512      4.213402
  H      -5.689965     -5.646084      1.437272
  H      -5.347453     -7.362840      1.796971
  H      -3.045323     -3.634211      0.013777
  H      -4.683576     -3.921919      0.592052
  H      -2.146876     -5.529283      1.160645
  H      -3.563076     -6.081170      0.217615
  C      -3.768866     -1.154150      0.804161
  C      -2.832389     -1.879683      1.794081
  C      -2.765586     -1.008983      3.048128
  C      -1.404594     -1.955078      1.175251
  C      -0.360630     -2.623083      2.069155
  C       0.878920     -3.149526      1.336400
  C       0.585121     -4.348789      0.428466
  C       1.808260     -4.709626     -0.438730
  C       3.140747     -4.419712      0.284944
  C       2.975787     -4.580152      1.797324
  C       1.974027     -3.547310      2.350989
  C      -6.441505     -2.796894      5.269663
  C      -6.838900     -4.091844      4.560268
  C      -7.601377     -4.955867      5.584421
  C      -7.803339     -3.735572      3.391101
  C      -7.210449     -2.779833      2.355151
  C      -7.976092     -2.684120      1.026574
  C      -9.456841     -2.323004      1.191549
  C     -10.095198     -1.957365     -0.164751
  C      -9.472072     -2.751499     -1.333771
  C      -8.980028     -4.119706     -0.857483
  C      -7.840754     -3.963820      0.169387
  C      -2.991523     -5.277656      7.121888
  C      -2.195356     -6.102366      6.103117
  C      -2.685483     -7.558977      6.273145
  C      -0.683374     -6.037209      6.457247
  C      -0.079473     -4.633979      6.376744
  C       1.443389     -4.593358      6.225906
  C       2.185350     -5.289851      7.374303
  C       3.705903     -5.228677      7.194179
  C       4.199085     -3.788536      7.026235
  C       3.460991     -3.080551      5.886187
  C       1.944388     -3.150082      6.081365
  H      -4.785907     -1.101852      1.220890
  H      -3.823446     -1.660826     -0.168459
  H      -3.413192     -0.128328      0.623982
  H      -2.385768     -0.010617      2.786777
  H      -2.095578     -1.441299      3.800085
  H      -3.773146     -0.885453      3.474283
  H      -1.468060     -2.498903      0.219347
  H      -1.079309     -0.933239      0.914199
  H      -0.839459     -3.466852      2.598858
  H      -0.028755     -1.917513      2.850392
  H       1.270900     -2.335241      0.697453
  H      -0.286279     -4.156146     -0.215046
  H       0.306545     -5.202805      1.071601
  H       1.757586     -5.775405     -0.713109
  H       1.773391     -4.144287     -1.383551
  H       3.469299     -3.388840      0.071060
  H       3.933161     -5.081016     -0.097144
  H       2.615862     -5.601440      2.007897
  H       3.944157     -4.484373      2.311975
  H       1.485023     -3.959146      3.248540
  H       2.506290     -2.640245      2.680392
  H      -5.924708     -3.015668      6.214562
  H      -5.787164     -2.184028      4.636405
  H      -7.344112     -2.215972      5.511261
  H      -8.434633     -4.385112      6.022357
  H      -6.925516     -5.261179      6.397738
  H      -8.024807     -5.864319      5.134164
  H      -8.722229     -3.305709      3.825157
  H      -8.117332     -4.671343      2.901233
  H      -7.149196     -1.767349      2.788688
  H      -6.171343     -3.089707      2.152620
  H      -7.508237     -1.858156      0.459536
  H      -9.570476     -1.488493      1.902207
  H      -9.987955     -3.179926      1.638293
  H      -9.976786     -0.878350     -0.352358
  H     -11.179469     -2.147322     -0.121329
  H     -10.200422     -2.858991     -2.151802
  H      -8.617208     -2.194638     -1.752630
  H      -9.825242     -4.663112     -0.401829
  H      -8.643736     -4.733203     -1.707284
  H      -6.867978     -3.938926     -0.348996
  H      -7.817356     -4.850189      0.823144
  H      -2.963611     -5.777081      8.101473
  H      -2.576157     -4.274705      7.265447
  H      -4.041558     -5.195201      6.802388
  H      -2.162300     -8.261659      5.610604
  H      -2.517582     -7.897538      7.306897
  H      -3.763284     -7.618608      6.059552
  H      -0.537073     -6.467163      7.462097
  H      -0.138206     -6.698988      5.762019
  H      -0.358985     -4.044528      7.268104
  H      -0.527706     -4.128985      5.501781
  H       1.696560     -5.132505      5.290720
  H       1.906790     -4.795188      8.323755
  H       1.859207     -6.338211      7.458391
  H       4.209782     -5.708126      8.048550
  H       3.984109     -5.811247      6.297692
  H       5.285902     -3.775209      6.846507
  H       4.027339     -3.234691      7.966625
  H       3.789583     -2.031712      5.809594
  H       3.722519     -3.563876      4.928292
  H       1.425569     -2.658613      5.241992
  H       1.669214     -2.589628      6.994358
  N      -3.381452     -2.749375      5.476484
  H      -3.657602     -1.806917      5.196437
  H      -2.393100     -2.696343      5.740068
  H      -3.899601     -2.960783      6.332393
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655500-DiCF/orca E -5894.241620123988
  N      -3.310980     -3.246180      2.118053
  C      -3.599750     -4.002672      0.888253
  C      -3.230530     -5.458175      1.073485
  N      -3.815938     -5.962029      2.337320
  C      -5.245933     -6.327752      2.171780
  C      -5.958348     -6.134459      3.497746
  N      -5.632459     -4.801737      4.051301
  Mo     -3.705515     -4.315835      3.818275
  N      -2.426504     -5.622773      4.723525
  C      -1.865350     -6.499073      3.688840
  C      -3.004539     -7.087962      2.865812
  H      -1.265995     -7.327502      4.102800
  H      -1.176663     -5.941175      3.026609
  H      -3.641933     -7.695227      3.522502
  H      -2.651357     -7.724936      2.032224
  H      -7.037384     -6.278127      3.312997
  H      -5.662135     -6.933850      4.205213
  H      -5.680557     -5.642382      1.430785
  H      -5.343865     -7.360892      1.788214
  H      -3.026496     -3.634875      0.019870
  H      -4.666895     -3.916910      0.594371
  H      -2.138708     -5.537724      1.164231
  H      -3.555576     -6.080584      0.216837
  C      -3.748652     -1.154344      0.818311
  C      -2.813218     -1.884883      1.804979
  C      -2.743022     -1.021811      3.063331
  C      -1.385592     -1.958193      1.187080
  C      -0.344962     -2.638640      2.075099
  C       0.892232     -3.164582      1.338024
  C       0.593705     -4.352874      0.417317
  C       1.815943     -4.711160     -0.451684
  C       3.148860     -4.435869      0.276407
  C       2.980706     -4.610412      1.786745
  C       1.984462     -3.577492      2.349139
  C      -6.443859     -2.799283      5.262872
  C      -6.841440     -4.093796      4.553254
  C      -7.606317     -4.956904      5.575847
  C      -7.805468     -3.737335      3.383935
  C      -7.213458     -2.784367      2.345423
  C      -7.986833     -2.683403      1.022189
  C      -9.463619     -2.311970      1.197125
  C     -10.109403     -1.942714     -0.154448
  C      -9.498290     -2.738988     -1.327800
  C      -9.012468     -4.110866     -0.856384
  C      -7.866720     -3.963874      0.164274
  C      -2.992459     -5.286045      7.120956
  C      -2.192324     -6.108038      6.103324
  C      -2.676018     -7.566679      6.272054
  C      -0.680862     -6.035343      6.459056
  C      -0.085303     -4.628733      6.381075
  C       1.436516     -4.578032      6.225956
  C       2.185215     -5.272127      7.371035
  C       3.704942     -5.197847      7.191614
  C       4.185671     -3.753264      7.027713
  C       3.442692     -3.049177      5.888607
  C       1.926859     -3.131566      6.081690
  H      -4.766066     -1.103586      1.234031
  H      -3.802658     -1.656204     -0.156842
  H      -3.392443     -0.127772      0.643461
  H      -2.349907     -0.026752      2.808908
  H      -2.082041     -1.466379      3.816102
  H      -3.750781     -0.887041      3.485010
  H      -1.448210     -2.490141      0.224849
  H      -1.057779     -0.933995      0.938636
  H      -0.827924     -3.485177      2.597078
  H      -0.010037     -1.942151      2.863043
  H       1.288571     -2.346010      0.707185
  H      -0.275842     -4.149519     -0.225098
  H       0.309812     -5.211976      1.051300
  H       1.760228     -5.773775     -0.736895
  H       1.785228     -4.136190     -1.390744
  H       3.483274     -3.404701      0.073359
  H       3.938234     -5.097298     -0.111475
  H       2.613410     -5.631290      1.986012
  H       3.948448     -4.526602      2.304464
  H       1.492756     -3.995096      3.242563
  H       2.520963     -2.676500      2.687948
  H      -5.932885     -3.018035      6.210824
  H      -5.784798     -2.188919      4.632459
  H      -7.345461     -2.214427      5.498661
  H      -8.440520     -4.385378      6.010911
  H      -6.933132     -5.262107      6.391291
  H      -8.029045     -5.865187      5.124971
  H      -8.722073     -3.304474      3.819750
  H      -8.123334     -4.673362      2.896858
  H      -7.144070     -1.772530      2.779154
  H      -6.177015     -3.099484      2.136417
  H      -7.516778     -1.860747      0.452014
  H      -9.566742     -1.476978      1.908614
  H      -9.997353     -3.165226      1.647817
  H      -9.987593     -0.864203     -0.342418
  H     -11.194139     -2.127837     -0.103751
  H     -10.231653     -2.840066     -2.142076
  H      -8.642231     -2.186930     -1.750479
  H      -9.858517     -4.649508     -0.396780
  H      -8.684983     -4.725388     -1.708786
  H      -6.896497     -3.947425     -0.359027
  H      -7.847211     -4.850119      0.818280
  H      -2.962365     -5.784106      8.100836
  H      -2.582627     -4.280308      7.262676
  H      -4.043071     -5.208986      6.802079
  H      -2.147313     -8.266907      5.611289
  H      -2.509535     -7.904288      7.306216
  H      -3.752751     -7.632036      6.055357
  H      -0.533764     -6.464955      7.463888
  H      -0.131550     -6.694129      5.764363
  H      -0.365209     -4.043976      7.275474
  H      -0.539980     -4.123475      5.509564
  H       1.690176     -5.114386      5.289157
  H       1.902993     -4.782389      8.322085
  H       1.867239     -6.323034      7.452494
  H       4.212535     -5.675836      8.044444
  H       3.988328     -5.775237      6.293357
  H       5.272485     -3.729536      6.849830
  H       4.007079     -3.203362      7.969124
  H       3.762109     -1.997453      5.814224
  H       3.709382     -3.528143      4.929951
  H       1.405003     -2.643786      5.242261
  H       1.645968     -2.573506      6.994507
  N      -3.388609     -2.760434      5.484500
  H      -3.657130     -1.816612      5.202276
  H      -2.401153     -2.713069      5.751944
  H      -3.912199     -2.968239      6.338213
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655500-DiCF/orca E -5894.241642230884
  N      -3.313535     -3.253299      2.118527
  C      -3.605167     -4.010446      0.889798
  C      -3.237519     -5.465718      1.075819
  N      -3.821133     -5.966863      2.341627
  C      -5.251722     -6.331500      2.178924
  C      -5.962811     -6.136366      3.505147
  N      -5.637056     -4.803034      4.056900
  Mo     -3.709220     -4.319491      3.820671
  N      -2.426324     -5.623893      4.723189
  C      -1.867318     -6.501527      3.688963
  C      -3.008918     -7.091788      2.870372
  H      -1.266261     -7.328553      4.103466
  H      -1.179628     -5.944505      3.024562
  H      -3.645250     -7.696943      3.530054
  H      -2.658466     -7.730658      2.036906
  H      -7.042189     -6.280683      3.321923
  H      -5.665845     -6.934401      4.213879
  H      -5.685774     -5.646095      1.437556
  H      -5.350853     -7.364978      1.796169
  H      -3.032360     -3.643508      0.020636
  H      -4.672640     -3.923005      0.597505
  H      -2.145718     -5.547188      1.164418
  H      -3.565757     -6.088838      0.220743
  C      -3.760358     -1.164716      0.817379
  C      -2.819514     -1.891309      1.801914
  C      -2.746124     -1.026960      3.058939
  C      -1.393433     -1.961669      1.179372
  C      -0.347194     -2.634196      2.066904
  C       0.890122     -3.159645      1.329245
  C       0.596641     -4.358397      0.420169
  C       1.818189     -4.716048     -0.449812
  C       3.151668     -4.425269      0.270939
  C       2.989638     -4.587662      1.783151
  C       1.988591     -3.556484      2.339900
  C      -6.448444     -2.799758      5.266836
  C      -6.846041     -4.094012      4.556840
  C      -7.613445     -4.957129      5.577766
  C      -7.806900     -3.736149      3.385314
  C      -7.210852     -2.782860      2.349546
  C      -7.980318     -2.679207      1.024274
  C      -9.457217     -2.306694      1.195750
  C     -10.099370     -1.935372     -0.156905
  C      -9.484996     -2.729557     -1.329778
  C      -9.001803     -4.102700     -0.859584
  C      -7.859245     -3.958681      0.164931
  C      -2.991639     -5.290000      7.122085
  C      -2.191204     -6.110235      6.102814
  C      -2.673393     -7.569773      6.269266
  C      -0.679671     -6.037681      6.457954
  C      -0.083397     -4.631659      6.379534
  C       1.438774     -4.582119      6.226181
  C       2.185192     -5.272626      7.374902
  C       3.705204     -5.198778      7.199044
  C       4.185786     -3.754572      7.032233
  C       3.446127     -3.054779      5.888488
  C       1.929835     -3.136385      6.077202
  H      -4.777561     -1.118983      1.234549
  H      -3.813494     -1.666557     -0.157949
  H      -3.409759     -0.136235      0.641931
  H      -2.352031     -0.032629      2.802714
  H      -2.083819     -1.472007      3.810427
  H      -3.752481     -0.889621      3.483300
  H      -1.456394     -2.495970      0.218371
  H      -1.071110     -0.936530      0.927456
  H      -0.825492     -3.479196      2.595640
  H      -0.012042     -1.932397      2.850154
  H       1.279403     -2.344320      0.689710
  H      -0.276540     -4.167391     -0.221042
  H       0.320876     -5.213870      1.062827
  H       1.768707     -5.781495     -0.725760
  H       1.780216     -4.149508     -1.393834
  H       3.478145     -3.393562      0.057542
  H       3.944389     -5.084464     -0.114085
  H       2.629365     -5.609098      1.992696
  H       3.958456     -4.493501      2.297220
  H       1.502908     -3.969196      3.239183
  H       2.520129     -2.648784      2.668808
  H      -5.941655     -3.018216      6.217202
  H      -5.785673     -2.191613      4.638109
  H      -7.349188     -2.211690      5.498003
  H      -8.447259     -4.385085      6.013026
  H      -6.941653     -5.264923      6.393525
  H      -8.037359     -5.863981      5.124715
  H      -8.723896     -3.302260      3.819421
  H      -8.125163     -4.671455      2.896982
  H      -7.141029     -1.771692      2.784913
  H      -6.174027     -3.098769      2.142965
  H      -7.507822     -1.856214      0.456516
  H      -9.561726     -1.472594      1.908223
  H      -9.992840     -3.160043      1.644204
  H      -9.977408     -0.856452     -0.342941
  H     -11.184303     -2.120705     -0.109398
  H     -10.215648     -2.828013     -2.146908
  H      -8.627076     -2.177147     -1.748435
  H      -9.849761     -4.641611     -0.403644
  H      -8.672227     -4.716073     -1.712095
  H      -6.887018     -3.942978     -0.354902
  H      -7.843023     -4.845862      0.817948
  H      -2.963405     -5.791022      8.100494
  H      -2.581041     -4.284693      7.267105
  H      -4.042139     -5.210777      6.802956
  H      -2.146040     -8.268673      5.605713
  H      -2.504180     -7.909564      7.302343
  H      -3.750755     -7.635645      6.055303
  H      -0.532984     -6.466511      7.463224
  H      -0.131015     -6.697933      5.764016
  H      -0.363527     -4.046472      7.273692
  H      -0.537310     -4.126194      5.507794
  H       1.693515     -5.122163      5.291705
  H       1.900815     -4.779813      8.323909
  H       1.866633     -6.323181      7.459240
  H       4.210869     -5.674732      8.054243
  H       3.991000     -5.778483      6.302906
  H       5.273295     -3.730320      6.858412
  H       4.003177     -3.201736      7.971318
  H       3.765764     -2.003294      5.810691
  H       3.715603     -3.537505      4.932324
  H       1.410460     -2.652135      5.234225
  H       1.645779     -2.574180      6.986650
  N      -3.391899     -2.762808      5.484904
  H      -3.661434     -1.819471      5.201498
  H      -2.403509     -2.713918      5.748851
  H      -3.912184     -2.967825      6.341518
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655500-DiCF/orca E -5894.241656616636
  N      -3.312238     -3.250242      2.122884
  C      -3.602855     -4.004928      0.892313
  C      -3.236857     -5.460751      1.076278
  N      -3.820480     -5.962817      2.341952
  C      -5.250876     -6.327767      2.178901
  C      -5.963051     -6.134397      3.504715
  N      -5.639979     -4.801187      4.057577
  Mo     -3.711614     -4.317245      3.823290
  N      -2.425082     -5.619561      4.722324
  C      -1.865582     -6.495689      3.687270
  C      -3.007411     -7.087226      2.869811
  H      -1.261494     -7.320744      4.101205
  H      -1.179478     -5.937160      3.022422
  H      -3.642950     -7.692543      3.530103
  H      -2.657535     -7.725822      2.035748
  H      -7.042156     -6.280413      3.320956
  H      -5.665321     -6.932385      4.213362
  H      -5.684721     -5.641380      1.438209
  H      -5.349422     -7.360810      1.794574
  H      -3.028387     -3.636451      0.024793
  H      -4.669952     -3.915681      0.598784
  H      -2.145103     -5.543661      1.163926
  H      -3.566422     -6.082556      0.220684
  C      -3.758894     -1.157951      0.826675
  C      -2.817525     -1.887670      1.808522
  C      -2.741291     -1.025934      3.067173
  C      -1.391855     -1.958468      1.183717
  C      -0.345445     -2.632963      2.069710
  C       0.889235     -3.161937      1.330360
  C       0.591465     -4.361706      0.424043
  C       1.810279     -4.722278     -0.448506
  C       3.145977     -4.432737      0.268735
  C       2.987128     -4.593192      1.781416
  C       1.989183     -3.559585      2.339326
  C      -6.454562     -2.798257      5.265687
  C      -6.850194     -4.093460      4.556241
  C      -7.616991     -4.957269      5.577377
  C      -7.810520     -3.737434      3.383416
  C      -7.214278     -2.783838      2.348171
  C      -7.981925     -2.681750      1.021536
  C      -9.459866     -2.312098      1.190960
  C     -10.101166     -1.942590     -0.162625
  C      -9.482864     -2.735135     -1.334499
  C      -8.998028     -4.107409     -0.863562
  C      -7.857382     -3.961392      0.162790
  C      -2.989346     -5.288311      7.122418
  C      -2.189289     -6.107388      6.101723
  C      -2.671830     -7.567095      6.268043
  C      -0.677631     -6.035711      6.455513
  C      -0.080849     -4.629862      6.379066
  C       1.441467     -4.581257      6.224934
  C       2.188047     -5.273454      7.372614
  C       3.707905     -5.201194      7.195137
  C       4.189737     -3.757233      7.029762
  C       3.449883     -3.055654      5.887331
  C       1.933721     -3.135625      6.077442
  H      -4.776510     -1.115342      1.243182
  H      -3.810527     -1.655841     -0.150818
  H      -3.410034     -0.128141      0.655348
  H      -2.343524     -0.032424      2.813206
  H      -2.080320     -1.475466      3.817231
  H      -3.746820     -0.885440      3.492720
  H      -1.456074     -2.491027      0.221590
  H      -1.069349     -0.933077      0.933011
  H      -0.825030     -3.476050      2.600046
  H      -0.007058     -1.931647      2.852091
  H       1.278935     -2.348590      0.688550
  H      -0.283330     -4.170629     -0.215195
  H       0.316123     -5.215807      1.068750
  H       1.758310     -5.787924     -0.723466
  H       1.770944     -4.156597     -1.393079
  H       3.473482     -3.401729      0.053282
  H       3.936882     -5.093471     -0.117538
  H       2.625427     -5.613765      1.993108
  H       3.957290     -4.500454      2.293325
  H       1.504771     -3.970247      3.240398
  H       2.522954     -2.652238      2.665976
  H      -5.947514     -3.015042      6.216460
  H      -5.792410     -2.189962      4.636317
  H      -7.355723     -2.210415      5.495748
  H      -8.450538     -4.385943      6.014144
  H      -6.944496     -5.266034      6.392288
  H      -8.041380     -5.863624      5.123495
  H      -8.728571     -3.304367      3.816280
  H      -8.127347     -4.673239      2.895139
  H      -7.146147     -1.772487      2.783457
  H      -6.176751     -3.098333      2.143209
  H      -7.510167     -1.858062      0.454224
  H      -9.567111     -1.477921      1.903091
  H      -9.994357     -3.166247      1.639287
  H      -9.982112     -0.863289     -0.348743
  H     -11.185718     -2.130891     -0.116558
  H     -10.211687     -2.834549     -2.153232
  H      -8.625168     -2.180884     -1.751326
  H      -9.845812     -4.647864     -0.408986
  H      -8.666045     -4.720373     -1.715510
  H      -6.884078     -3.944339     -0.355140
  H      -7.840771     -4.848329      0.816220
  H      -2.963157     -5.792278      8.099506
  H      -2.577104     -4.284101      7.270829
  H      -4.039556     -5.206201      6.802846
  H      -2.147698     -8.266384      5.602359
  H      -2.499539     -7.907963      7.300347
  H      -3.750113     -7.631970      6.057933
  H      -0.530400     -6.466155      7.460062
  H      -0.130044     -6.695567      5.760271
  H      -0.359977     -4.046381      7.274666
  H      -0.534890     -4.121999      5.508801
  H       1.695306     -5.120636      5.289822
  H       1.905144     -4.781097      8.322356
  H       1.868044     -6.323691      7.456520
  H       4.214132     -5.679223      8.048942
  H       3.992124     -5.779895      6.297782
  H       5.277268     -3.733314      6.855686
  H       4.007960     -3.205254      7.969633
  H       3.770896     -2.004502      5.809703
  H       3.717631     -3.538151      4.930439
  H       1.414024     -2.649947      5.235460
  H       1.650717     -2.573884      6.987563
  N      -3.398594     -2.762890      5.489759
  H      -3.667302     -1.819256      5.205995
  H      -2.410361     -2.713883      5.754544
  H      -3.919132     -2.966140      6.346738
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655500-DiCF/orca E -5894.241664407840
  N      -3.311329     -3.252404      2.127348
  C      -3.604665     -4.003975      0.895317
  C      -3.242573     -5.461165      1.076703
  N      -3.824596     -5.962628      2.343671
  C      -5.255586     -6.325882      2.182575
  C      -5.966751     -6.132253      3.508944
  N      -5.643472     -4.799287      4.061601
  Mo     -3.714090     -4.318407      3.826938
  N      -2.423876     -5.619865      4.720445
  C      -1.867230     -6.496002      3.683776
  C      -3.011668     -7.087679      2.869910
  H      -1.260759     -7.319908      4.096424
  H      -1.183557     -5.937480      3.016560
  H      -3.645950     -7.691691      3.532607
  H      -2.664970     -7.727324      2.035274
  H      -7.046002     -6.278385      3.325946
  H      -5.668703     -6.930510      4.217312
  H      -5.689819     -5.638468      1.442933
  H      -5.355833     -7.358502      1.797486
  H      -3.030156     -3.635017      0.028076
  H      -4.671931     -3.911494      0.602906
  H      -2.150786     -5.547369      1.160780
  H      -3.576422     -6.081205      0.221581
  C      -3.759693     -1.157506      0.834816
  C      -2.817418     -1.888748      1.814783
  C      -2.740086     -1.028775      3.074625
  C      -1.391851     -1.957999      1.188540
  C      -0.344955     -2.633209      2.073573
  C       0.888143     -3.163313      1.332795
  C       0.587078     -4.362187      0.426513
  C       1.803947     -4.723321     -0.448629
  C       3.141257     -4.436242      0.266920
  C       2.984573     -4.598050      1.779683
  C       1.988902     -3.563489      2.340228
  C      -6.457814     -2.794498      5.267304
  C      -6.853492     -4.090046      4.558381
  C      -7.622063     -4.952584      5.579435
  C      -7.811901     -3.734412      3.383698
  C      -7.212635     -2.782714      2.348417
  C      -7.976863     -2.682445      1.019485
  C      -9.455386     -2.312778      1.184809
  C     -10.093633     -1.945547     -0.170960
  C      -9.471344     -2.738969     -1.340194
  C      -8.988036     -4.110753     -0.866225
  C      -7.850128     -3.963596      0.163094
  C      -2.987465     -5.293805      7.121622
  C      -2.186390     -6.109585      6.099057
  C      -2.666940     -7.570295      6.263956
  C      -0.674759     -6.036017      6.451416
  C      -0.080845     -4.628735      6.378374
  C       1.441439     -4.577313      6.222811
  C       2.190580     -5.271310      7.367903
  C       3.710037     -5.197354      7.187132
  C       4.190184     -3.752429      7.024804
  C       3.447314     -3.048658      5.885683
  C       1.931586     -3.130412      6.079123
  H      -4.777914     -1.119312      1.250262
  H      -3.808655     -1.651906     -0.144680
  H      -3.413849     -0.126007      0.667435
  H      -2.338667     -0.036204      2.822809
  H      -2.081606     -1.482310      3.824581
  H      -3.745535     -0.885356      3.499553
  H      -1.456203     -2.489215      0.225597
  H      -1.070322     -0.932066      0.938766
  H      -0.824898     -3.475487      2.604648
  H      -0.004992     -1.932143      2.855549
  H       1.278330     -2.350439      0.690745
  H      -0.288950     -4.169780     -0.210882
  H       0.312061     -5.216345      1.071211
  H       1.750003     -5.788524     -0.725038
  H       1.763862     -4.156346     -1.392437
  H       3.469754     -3.405440      0.051924
  H       3.930742     -5.097568     -0.121327
  H       2.621824     -5.618339      1.991052
  H       3.955712     -4.507304      2.290178
  H       1.505115     -3.974240      3.241565
  H       2.524328     -2.657077      2.666992
  H      -5.951347     -3.010747      6.218482
  H      -5.794839     -2.187078      4.637735
  H      -7.358649     -2.205710      5.496153
  H      -8.454437     -4.380142      6.017011
  H      -6.949841     -5.263293      6.393852
  H      -8.048358     -5.857781      5.124829
  H      -8.730414     -3.300005      3.814324
  H      -8.128709     -4.670405      2.895853
  H      -7.144815     -1.770752      2.782370
  H      -6.174844     -3.098117      2.146472
  H      -7.503790     -1.859617      0.452144
  H      -9.564502     -1.477396      1.895330
  H      -9.990762     -3.166192      1.633450
  H      -9.975454     -0.866332     -0.358306
  H     -11.178118     -2.135003     -0.127393
  H     -10.197504     -2.839083     -2.161249
  H      -8.612337     -2.184997     -1.754731
  H      -9.837191     -4.650476     -0.413283
  H      -8.653854     -4.724955     -1.716464
  H      -6.875241     -3.947563     -0.351954
  H      -7.835510     -4.849486      0.818009
  H      -2.960785     -5.800380      8.097478
  H      -2.576555     -4.289517      7.272921
  H      -4.037787     -5.212281      6.802332
  H      -2.145017     -8.268325      5.595230
  H      -2.490817     -7.912974      7.295069
  H      -3.746015     -7.635501      6.057726
  H      -0.525723     -6.469161      7.454571
  H      -0.126634     -6.692948      5.753839
  H      -0.360124     -4.048584      7.276050
  H      -0.536288     -4.118630      5.510172
  H       1.695188     -5.113713      5.286016
  H       1.909129     -4.781420      8.319304
  H       1.871483     -6.322040      7.450072
  H       4.218747     -5.677547      8.038311
  H       3.992748     -5.773227      6.287481
  H       5.277425     -3.726677      6.848918
  H       4.009700     -3.203126      7.966528
  H       3.767591     -1.997121      5.809653
  H       3.713032     -3.528762      4.926993
  H       1.409462     -2.642802      5.239641
  H       1.649790     -2.571600      6.991365
  N      -3.400008     -2.765859      5.494084
  H      -3.665922     -1.821716      5.209110
  H      -2.411509     -2.718781      5.758276
  H      -3.920001     -2.964883      6.352512
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655500-DiCF/orca E -5894.241667231794
  N      -3.307865     -3.255628      2.127524
  C      -3.600285     -4.006183      0.894539
  C      -3.240263     -5.464099      1.075753
  N      -3.822837     -5.964612      2.342977
  C      -5.253762     -6.327448      2.181029
  C      -5.966200     -6.133183      3.506752
  N      -5.643961     -4.799961      4.059014
  Mo     -3.714003     -4.319979      3.826891
  N      -2.421977     -5.619578      4.719381
  C      -1.865651     -6.496419      3.682886
  C      -3.010439     -7.089524      2.870333
  H      -1.257525     -7.318848      4.095876
  H      -1.183733     -5.937832      3.014111
  H      -3.644473     -7.692343      3.534321
  H      -2.664353     -7.730577      2.036569
  H      -7.045213     -6.280026      3.322816
  H      -5.668541     -6.931274      4.215491
  H      -5.687689     -5.640121      1.441128
  H      -5.354257     -7.360031      1.795981
  H      -3.024466     -3.637293      0.028184
  H      -4.667105     -3.912582      0.600843
  H      -2.148519     -5.551874      1.158961
  H      -3.575395     -6.083593      0.220896
  C      -3.758798     -1.160435      0.835654
  C      -2.815608     -1.891079      1.815265
  C      -2.737981     -1.030571      3.074730
  C      -1.390562     -1.958992      1.187798
  C      -0.341691     -2.630802      2.073082
  C       0.890651     -3.161170      1.331412
  C       0.588680     -4.362072      0.428142
  C       1.804099     -4.723594     -0.448979
  C       3.142584     -4.434375      0.263704
  C       2.988942     -4.593603      1.777076
  C       1.993470     -3.558773      2.337717
  C      -6.458037     -2.795675      5.265277
  C      -6.854027     -4.090877      4.555779
  C      -7.622102     -4.953708      5.576926
  C      -7.813333     -3.734858      3.381879
  C      -7.215087     -2.782976      2.346083
  C      -7.981401     -2.681647      1.018358
  C      -9.459350     -2.310702      1.186438
  C     -10.099724     -1.942451     -0.168140
  C      -9.479786     -2.735798     -1.338734
  C      -8.997340     -4.108325     -0.865986
  C      -7.857406     -3.962740      0.161373
  C      -2.987758     -5.291297      7.119385
  C      -2.185581     -6.108271      6.098595
  C      -2.666994     -7.568579      6.265014
  C      -0.674385     -6.034659      6.452367
  C      -0.079466     -4.627826      6.377528
  C       1.443294     -4.578135      6.225593
  C       2.189271     -5.269334      7.374579
  C       3.709166     -5.198300      7.195690
  C       4.191742     -3.754570      7.029673
  C       3.451563     -3.053216      5.887255
  C       1.935367     -3.132066      6.079085
  H      -4.777348     -1.125205      1.250462
  H      -3.805806     -1.653450     -0.144661
  H      -3.415350     -0.127889      0.669953
  H      -2.336696     -0.038114      2.822527
  H      -2.079323     -1.484155      3.824442
  H      -3.743326     -0.887211      3.499975
  H      -1.455224     -2.492342      0.226099
  H      -1.071193     -0.933029      0.935420
  H      -0.819960     -3.472198      2.606975
  H      -0.001422     -1.927318      2.852749
  H       1.279187     -2.349329      0.687133
  H      -0.288937     -4.171703     -0.207679
  H       0.315936     -5.215231      1.075029
  H       1.750367     -5.789189     -0.723855
  H       1.761827     -4.157937     -1.393458
  H       3.469991     -3.403771      0.046253
  H       3.931769     -5.095884     -0.124815
  H       2.627626     -5.613815      1.991063
  H       3.961050     -4.501021      2.285388
  H       1.511489     -3.968295      3.240428
  H       2.528773     -2.651398      2.661889
  H      -5.950364     -3.012632      6.215559
  H      -5.795771     -2.187556      4.635524
  H      -7.358846     -2.207464      5.495568
  H      -8.453238     -4.381108      6.016600
  H      -6.948763     -5.266048      6.389752
  H      -8.049919     -5.857912      5.121800
  H      -8.731589     -3.300631      3.813189
  H      -8.130424     -4.670703      2.893981
  H      -7.146076     -1.771220      2.780296
  H      -6.177883     -3.099031      2.142378
  H      -7.508658     -1.859061      0.450478
  H      -9.566326     -1.475351      1.897292
  H      -9.994661     -3.163692      1.635878
  H      -9.981377     -0.863246     -0.355289
  H     -11.184198     -2.131436     -0.122807
  H     -10.207191     -2.834764     -2.158804
  H      -8.620775     -2.182512     -1.754109
  H      -9.846357     -4.647042     -0.411641
  H      -8.665419     -4.722747     -1.716941
  H      -6.883464     -3.947448     -0.355419
  H      -7.842532     -4.848823      0.815964
  H      -2.962439     -5.797103      8.095710
  H      -2.576899     -4.287045      7.270691
  H      -4.037548     -5.209886      6.798513
  H      -2.146423     -8.267771      5.596534
  H      -2.490276     -7.910374      7.296298
  H      -3.746306     -7.632942      6.059861
  H      -0.526503     -6.466364      7.456309
  H      -0.125712     -6.692868      5.756435
  H      -0.360593     -4.045440      7.273134
  H      -0.531991     -4.119297      5.506923
  H       1.698991     -5.117367      5.291052
  H       1.907047     -4.775883      8.323809
  H       1.868517     -6.319333      7.459698
  H       4.216027     -5.676622      8.049019
  H       3.992216     -5.777370      6.298250
  H       5.279278     -3.730985      6.855305
  H       4.010905     -3.202092      7.969424
  H       3.773836     -2.002522      5.808244
  H       3.717571     -3.536870      4.930503
  H       1.415018     -2.646030      5.237522
  H       1.653147     -2.570525      6.989409
  N      -3.403186     -2.768577      5.494945
  H      -3.667992     -1.824470      5.208821
  H      -2.415003     -2.721557      5.760377
  H      -3.923830     -2.965426      6.353643
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655500-DiCF/orca E -5894.241670236614
  N      -3.307906     -3.255961      2.127116
  C      -3.601696     -4.006268      0.894315
  C      -3.242958     -5.464560      1.075337
  N      -3.825057     -5.964354      2.342997
  C      -5.256321     -6.326067      2.181914
  C      -5.967858     -6.130774      3.508081
  N      -5.644031     -4.797620      4.059655
  Mo     -3.713844     -4.319323      3.826976
  N      -2.422219     -5.620009      4.718607
  C      -1.867378     -6.497175      3.681567
  C      -3.013218     -7.089840      2.870155
  H      -1.259236     -7.319865      4.093979
  H      -1.186354     -5.938693      3.011856
  H      -3.647175     -7.691910      3.534872
  H      -2.668201     -7.731545      2.036507
  H      -7.047086     -6.276591      3.324487
  H      -5.670775     -6.929060      4.216757
  H      -5.690243     -5.638719      1.442071
  H      -5.358020     -7.358674      1.797318
  H      -3.026062     -3.638110      0.027565
  H      -4.668546     -3.911864      0.601180
  H      -2.151260     -5.553546      1.157602
  H      -3.579427     -6.083695      0.220800
  C      -3.758251     -1.160659      0.834890
  C      -2.815572     -1.891433      1.814894
  C      -2.738640     -1.031035      3.074460
  C      -1.390339     -1.959096      1.188325
  C      -0.341418     -2.629932      2.074304
  C       0.892044     -3.159132      1.333534
  C       0.592023     -4.360011      0.429514
  C       1.808582     -4.720308     -0.446510
  C       3.146090     -4.430447      0.267684
  C       2.991087     -4.589960      1.780911
  C       1.994198     -3.556080      2.340754
  C      -6.456178     -2.790931      5.263218
  C      -6.853341     -4.086994      4.556000
  C      -7.621481     -4.947615      5.578844
  C      -7.813148     -3.732450      3.382293
  C      -7.215339     -2.782606      2.344354
  C      -7.982540     -2.683366      1.017072
  C      -9.460151     -2.311339      1.185349
  C     -10.101093     -1.945236     -0.169532
  C      -9.482450     -2.741204     -1.339035
  C      -9.000313     -4.113047     -0.863974
  C      -7.859575     -3.965950      0.162248
  C      -2.987197     -5.294051      7.119654
  C      -2.185705     -6.109814      6.097390
  C      -2.666889     -7.570229      6.262379
  C      -0.674303     -6.036575      6.450532
  C      -0.079351     -4.629705      6.376600
  C       1.443278     -4.579729      6.224660
  C       2.189618     -5.272053      7.372713
  C       3.709464     -5.200775      7.193368
  C       4.192009     -3.756930      7.028313
  C       3.451224     -3.054372      5.886978
  C       1.935144     -3.133500      6.079553
  H      -4.776916     -1.125325      1.249354
  H      -3.804968     -1.653372     -0.145545
  H      -3.414469     -0.128172      0.669667
  H      -2.338349     -0.038228      2.822190
  H      -2.079649     -1.483831      3.824311
  H      -3.744221     -0.888864      3.499493
  H      -1.454572     -2.493239      0.227151
  H      -1.071194     -0.933232      0.935286
  H      -0.819196     -3.471926      2.607739
  H      -0.002528     -1.926031      2.854157
  H       1.280529     -2.346714      0.689952
  H      -0.285035     -4.170185     -0.207090
  H       0.319437     -5.213591      1.075881
  H       1.755937     -5.785815     -0.721832
  H       1.766896     -4.154274     -1.390750
  H       3.473140     -3.399641      0.050765
  H       3.936034     -5.091472     -0.120053
  H       2.630533     -5.610511      1.994401
  H       3.962645     -4.496462      2.290041
  H       1.511539     -3.966277      3.242763
  H       2.528486     -2.648445      2.665696
  H      -5.947968     -3.006912      6.213387
  H      -5.794066     -2.183907      4.632327
  H      -7.356720     -2.202290      5.493419
  H      -8.451790     -4.373532      6.018106
  H      -6.947823     -5.259168      6.391679
  H      -8.050350     -5.852177      5.125558
  H      -8.730976     -3.297231      3.813437
  H      -8.130744     -4.669077      2.896165
  H      -7.145721     -1.770066      2.776596
  H      -6.178434     -3.099578      2.140447
  H      -7.509777     -1.862001      0.447419
  H      -9.566171     -1.474617      1.894667
  H      -9.995646     -3.163239      1.636604
  H      -9.982117     -0.866487     -0.358719
  H     -11.185628     -2.133471     -0.123219
  H     -10.210517     -2.841488     -2.158320
  H      -8.623478     -2.189175     -1.756093
  H      -9.849240     -4.650411     -0.407913
  H      -8.669318     -4.729276     -1.713949
  H      -6.886123     -3.951758     -0.355434
  H      -7.844434     -4.850906      0.818312
  H      -2.961218     -5.801036      8.095303
  H      -2.576102     -4.290145      7.272115
  H      -4.037106     -5.212146      6.799381
  H      -2.146265     -8.268402      5.592921
  H      -2.489812     -7.913076      7.293212
  H      -3.746182     -7.634493      6.057359
  H      -0.525723     -6.469272      7.453920
  H      -0.125901     -6.693918      5.753537
  H      -0.360639     -4.047711      7.272420
  H      -0.531796     -4.120884      5.506137
  H       1.699001     -5.117838      5.289484
  H       1.907687     -4.779473      8.322451
  H       1.869098     -6.322152      7.456939
  H       4.216642     -5.679645      8.046161
  H       3.992121     -5.779160      6.295395
  H       5.279405     -3.733426      6.853196
  H       4.011912     -3.205319      7.968665
  H       3.773445     -2.003623      5.808964
  H       3.716716     -3.537011      4.929615
  H       1.414308     -2.646431      5.238927
  H       1.653596     -2.573225      6.990839
  N      -3.399941     -2.767819      5.494231
  H      -3.663673     -1.823557      5.207622
  H      -2.411563     -2.721815      5.759164
  H      -3.920306     -2.963367      6.353409
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655500-DiCF/orca E -5894.241671243314
  N      -3.309699     -3.259928      2.127200
  C      -3.605141     -4.010395      0.894917
  C      -3.246841     -5.468813      1.075835
  N      -3.827947     -5.967954      2.344135
  C      -5.259370     -6.329397      2.184155
  C      -5.969972     -6.132953      3.510744
  N      -5.644979     -4.799583      4.061269
  Mo     -3.714846     -4.322064      3.827900
  N      -2.422485     -5.622719      4.718688
  C      -1.869072     -6.500251      3.681144
  C      -3.015892     -7.093366      2.871372
  H      -1.260367     -7.322801      4.092939
  H      -1.189626     -5.941455      3.010141
  H      -3.649361     -7.694731      3.537163
  H      -2.671758     -7.735885      2.038010
  H      -7.049379     -6.278255      3.327660
  H      -5.673035     -6.931053      4.219582
  H      -5.693624     -5.642633      1.444004
  H      -5.361715     -7.362290      1.800524
  H      -3.030206     -3.642884      0.027421
  H      -4.672208     -3.915724      0.602782
  H      -2.155137     -5.558584      1.156912
  H      -3.584634     -6.087847      0.221768
  C      -3.761373     -1.165794      0.833562
  C      -2.818222     -1.895285      1.814020
  C      -2.742023     -1.034042      3.073009
  C      -1.393088     -1.962437      1.187700
  C      -0.343286     -2.631541      2.073967
  C       0.890845     -3.159698      1.333420
  C       0.592295     -4.360941      0.429331
  C       1.809423     -4.720319     -0.446215
  C       3.146443     -4.429496      0.268431
  C       2.991126     -4.588481      1.781715
  C       1.993132     -3.555358      2.340905
  C      -6.454936     -2.792395      5.265080
  C      -6.853630     -4.087696      4.557345
  C      -7.623465     -4.947558      5.579478
  C      -7.812145     -3.731394      3.383398
  C      -7.212699     -2.780943      2.346944
  C      -7.978022     -2.680134      1.018822
  C      -9.455606     -2.307347      1.185102
  C     -10.094069     -1.939530     -0.170465
  C      -9.474202     -2.734827     -1.339771
  C      -8.993453     -4.107383     -0.865307
  C      -7.854269     -3.961788      0.162828
  C      -2.986247     -5.297000      7.120233
  C      -2.185045     -6.112292      6.097350
  C      -2.664625     -7.573077      6.262764
  C      -0.673368     -6.037409      6.449404
  C      -0.080367     -4.629714      6.375751
  C       1.441973     -4.577146      6.223307
  C       2.190142     -5.269760      7.369925
  C       3.709786     -5.195681      7.189875
  C       4.189963     -3.750931      7.025883
  C       3.447101     -3.048050      5.886051
  C       1.931345     -3.129998      6.079718
  H      -4.779914     -1.130351      1.248361
  H      -3.808301     -1.659173     -0.146494
  H      -3.417684     -0.133396      0.667668
  H      -2.343426     -0.040831      2.819647
  H      -2.082168     -1.484935      3.823200
  H      -3.747847     -0.893287      3.497903
  H      -1.457228     -2.497996      0.227377
  H      -1.074575     -0.936721      0.933243
  H      -0.819877     -3.474113      2.607600
  H      -0.005393     -1.926781      2.853438
  H       1.278620     -2.346861      0.689900
  H      -0.284660     -4.171991     -0.207561
  H       0.320367     -5.214689      1.075761
  H       1.757739     -5.785877     -0.721458
  H       1.767650     -4.154300     -1.390434
  H       3.473063     -3.398604      0.051296
  H       3.936859     -5.090303     -0.118686
  H       2.631536     -5.609302      1.995463
  H       3.962491     -4.493697      2.290925
  H       1.510481     -3.965880      3.242785
  H       2.526581     -2.647266      2.665833
  H      -5.947750     -3.009654      6.215488
  H      -5.791474     -2.185947      4.635142
  H      -7.354984     -2.202888      5.495028
  H      -8.453243     -4.372280      6.018164
  H      -6.950679     -5.259964      6.392708
  H      -8.053228     -5.851575      5.126024
  H      -8.730041     -3.295990      3.814145
  H      -8.129736     -4.667415      2.896074
  H      -7.143209     -1.768774      2.780059
  H      -6.175700     -3.098388      2.144105
  H      -7.503932     -1.858448      0.450665
  H      -9.562134     -1.471239      1.895021
  H      -9.992382     -3.159406      1.634551
  H      -9.973936     -0.860698     -0.358328
  H     -11.178791     -2.127083     -0.126141
  H     -10.201133     -2.834063     -2.160167
  H      -8.614308     -2.182899     -1.755039
  H      -9.843350     -4.644737     -0.411054
  H      -8.661425     -4.722929     -1.715346
  H      -6.880111     -3.947329     -0.353510
  H      -7.840476     -4.847513      0.817878
  H      -2.958281     -5.803431      8.096057
  H      -2.576153     -4.292526      7.271784
  H      -4.036613     -5.216427      6.801120
  H      -2.142928     -8.270549      5.593432
  H      -2.487140     -7.915393      7.293672
  H      -3.743781     -7.638677      6.057605
  H      -0.523182     -6.470503      7.452371
  H      -0.124564     -6.693375      5.751382
  H      -0.362416     -4.048188      7.271669
  H      -0.533872     -4.121632      5.505397
  H       1.698188     -5.113545      5.287242
  H       1.907902     -4.778767      8.320405
  H       1.871633     -6.320522      7.453017
  H       4.218202     -5.674358      8.042010
  H       3.992813     -5.772814      6.291221
  H       5.277122     -3.725828      6.849592
  H       4.010054     -3.200660      7.967029
  H       3.767466     -1.996664      5.809328
  H       3.712657     -3.528923      4.927833
  H       1.409022     -2.642472      5.240339
  H       1.649893     -2.571694      6.992265
  N      -3.398656     -2.770860      5.495003
  H      -3.661790     -1.826536      5.208103
  H      -2.410062     -2.725489      5.759305
  H      -3.918594     -2.965693      6.354628
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655500-DiCF/orca E -5894.241671764619
  N      -3.309143     -3.259733      2.126618
  C      -3.604521     -4.010103      0.894286
  C      -3.246786     -5.468651      1.075157
  N      -3.827887     -5.967549      2.343576
  C      -5.259341     -6.328839      2.183901
  C      -5.969851     -6.132031      3.510527
  N      -5.644821     -4.798571      4.060678
  Mo     -3.714558     -4.321441      3.827444
  N      -2.421720     -5.621886      4.717856
  C      -1.868671     -6.499323      3.680095
  C      -3.015809     -7.092812      2.870997
  H      -1.259278     -7.321516      4.091585
  H      -1.190105     -5.940047      3.008620
  H      -3.649152     -7.693789      3.537249
  H      -2.671965     -7.735725      2.037796
  H      -7.049283     -6.277338      3.327546
  H      -5.672891     -6.929950      4.219559
  H      -5.693549     -5.642212      1.443591
  H      -5.361869     -7.361837      1.800564
  H      -3.029231     -3.642743      0.026928
  H      -4.671491     -3.915079      0.601912
  H      -2.155103     -5.559001      1.155929
  H      -3.585085     -6.087485      0.221129
  C      -3.761032     -1.165505      0.832870
  C      -2.817972     -1.894927      1.813488
  C      -2.742312     -1.033744      3.072588
  C      -1.392748     -1.961938      1.187377
  C      -0.342746     -2.630192      2.074010
  C       0.891375     -3.158462      1.333556
  C       0.592957     -4.360465      0.430463
  C       1.809958     -4.720061     -0.445136
  C       3.147105     -4.428475      0.268977
  C       2.992205     -4.586266      1.782432
  C       1.994037     -3.553011      2.341046
  C      -6.454650     -2.790677      5.263437
  C      -6.853424     -4.086496      4.556649
  C      -7.622739     -4.945779      5.579686
  C      -7.812541     -3.731158      3.382849
  C      -7.213826     -2.781317      2.345439
  C      -7.980219     -2.681145      1.017884
  C      -9.457569     -2.307886      1.185201
  C     -10.097096     -1.940708     -0.170033
  C      -9.478517     -2.736917     -1.339388
  C      -8.997694     -4.109290     -0.864467
  C      -7.857520     -3.963308      0.162510
  C      -2.985862     -5.296787      7.119440
  C      -2.184602     -6.111909      6.096419
  C      -2.664459     -7.572665      6.261340
  C      -0.672913     -6.037624      6.448810
  C      -0.079080     -4.630278      6.375249
  C       1.443422     -4.578578      6.224151
  C       2.190210     -5.271260      7.371608
  C       3.710055     -5.198081      7.192902
  C       4.191220     -3.753676      7.028778
  C       3.449714     -3.050734      5.888114
  C       1.933751     -3.131740      6.080534
  H      -4.779685     -1.130284      1.247384
  H      -3.807603     -1.658666     -0.147309
  H      -3.417447     -0.133014      0.667318
  H      -2.344224     -0.040297      2.819293
  H      -2.082264     -1.484275      3.822844
  H      -3.748268     -0.893565      3.497378
  H      -1.456659     -2.498163      0.227364
  H      -1.074497     -0.936282      0.932352
  H      -0.819037     -3.472613      2.608122
  H      -0.004958     -1.924901      2.853038
  H       1.278686     -2.345955      0.689329
  H      -0.284281     -4.172300     -0.206311
  H       0.321546     -5.213814      1.077646
  H       1.758467     -5.785798     -0.719726
  H       1.767804     -4.154589     -1.389674
  H       3.473549     -3.397709      0.050950
  H       3.937532     -5.089496     -0.117762
  H       2.633009     -5.607036      1.997104
  H       3.963693     -4.490711      2.291273
  H       1.511724     -3.963010      3.243351
  H       2.527314     -2.644520      2.665160
  H      -5.947148     -3.007294      6.213842
  H      -5.791467     -2.184557      4.632921
  H      -7.354701     -2.201123      5.493269
  H      -8.452207     -4.370152      6.018496
  H      -6.949528     -5.257793      6.392725
  H      -8.052858     -5.850011      5.126977
  H      -8.730306     -3.295616      3.813756
  H      -8.130195     -4.667567      2.896308
  H      -7.143950     -1.768920      2.777954
  H      -6.177028     -3.099014      2.141986
  H      -7.506411     -1.859892      0.448853
  H      -9.563256     -1.471315      1.894711
  H      -9.994192     -3.159540      1.635601
  H      -9.976770     -0.862024     -0.358649
  H     -11.181841     -2.127905     -0.124650
  H     -10.206238     -2.836502     -2.159046
  H      -8.618850     -2.185488     -1.755802
  H      -9.847319     -4.646110     -0.409064
  H      -8.666608     -4.725487     -1.714405
  H      -6.883862     -3.949311     -0.354785
  H      -7.843275     -4.848677      0.818041
  H      -2.958341     -5.803692      8.095031
  H      -2.575507     -4.292504      7.271603
  H      -4.036115     -5.215673      6.800059
  H      -2.142741     -8.270004      5.591872
  H      -2.487153     -7.915272      7.292181
  H      -3.743605     -7.638073      6.056028
  H      -0.523076     -6.470750      7.451821
  H      -0.124314     -6.693874      5.750898
  H      -0.361602     -4.048303      7.270726
  H      -0.531588     -4.122283      5.504320
  H       1.700195     -5.115402      5.288473
  H       1.907412     -4.779785      8.321689
  H       1.871075     -6.321830      7.454754
  H       4.217426     -5.676689      8.045701
  H       3.993547     -5.775733      6.294722
  H       5.278535     -3.729324      6.853324
  H       4.010875     -3.202956      7.969587
  H       3.770746     -1.999550      5.811343
  H       3.715782     -3.532086      4.930271
  H       1.412406     -2.644113      5.240617
  H       1.651909     -2.573054      6.992744
  N      -3.397848     -2.770616      5.494459
  H      -3.660557     -1.826249      5.207244
  H      -2.409198     -2.725494      5.758610
  H      -3.917684     -2.964789      6.354309
