122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655498-z3xf/orca E -5893.624349954619
  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      -3.700593     -1.727002      4.885465
  H      -2.782327     -2.695883      5.877672
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655498-z3xf/orca E -5893.642069402871
  N      -3.323765     -3.134639      1.928136
  C      -3.622448     -3.935544      0.723408
  C      -3.218952     -5.395167      0.927503
  N      -3.722713     -5.874121      2.230043
  C      -5.156789     -6.231906      2.152807
  C      -5.793380     -6.015872      3.528812
  N      -5.464307     -4.668903      4.038155
  Mo     -3.519749     -4.197499      3.681939
  N      -2.270384     -5.553136      4.599117
  C      -1.724666     -6.388819      3.534043
  C      -2.889728     -6.996067      2.719365
  H      -1.075508     -7.203254      3.890915
  H      -1.104468     -5.771391      2.861497
  H      -3.491904     -7.612128      3.393317
  H      -2.537795     -7.628745      1.886197
  H      -6.874331     -6.188179      3.425231
  H      -5.420827     -6.790282      4.226755
  H      -5.639022     -5.546193      1.447840
  H      -5.299367     -7.266158      1.795447
  H      -3.079165     -3.584153     -0.166953
  H      -4.699560     -3.878130      0.467625
  H      -2.124654     -5.435236      0.952744
  H      -3.573447     -6.034080      0.098937
  C      -3.765791     -1.153698      0.468818
  C      -2.826754     -1.809234      1.510936
  C      -2.761918     -0.821449      2.678951
  C      -1.389713     -1.910387      0.901075
  C      -0.378836     -2.587364      1.830397
  C       0.849400     -3.162289      1.112817
  C       0.549751     -4.428657      0.308016
  C       1.747503     -4.801166     -0.582220
  C       3.083694     -4.439475      0.090004
  C       2.955017     -4.534049      1.609719
  C       1.957659     -3.486102      2.134479
  C      -6.332801     -2.710362      5.310972
  C      -6.664778     -4.034759      4.614231
  C      -7.320859     -4.944383      5.680531
  C      -7.726967     -3.722752      3.512854
  C      -7.226195     -2.738027      2.455219
  C      -8.061411     -2.684698      1.165398
  C      -9.546204     -2.422696      1.437992
  C     -10.285980     -2.074972      0.135189
  C      -9.712170     -2.848639     -1.065670
  C      -9.129807     -4.184816     -0.607020
  C      -7.911679     -3.953521      0.302182
  C      -3.078492     -5.380402      6.924686
  C      -2.168481     -6.140536      5.936305
  C      -2.647816     -7.615335      5.990394
  C      -0.696841     -6.108518      6.453420
  C      -0.051481     -4.723574      6.372837
  C       1.477539     -4.731369      6.495567
  C       1.950029     -5.290637      7.843051
  C       3.476605     -5.265611      7.950946
  C       4.011470     -3.845474      7.765623
  C       3.553177     -3.282612      6.420261
  C       2.027384     -3.309700      6.320389
  H      -4.785660     -1.130917      0.862291
  H      -3.774844     -1.689691     -0.483392
  H      -3.443983     -0.128229      0.270777
  H      -2.474149      0.166570      2.307684
  H      -2.024269     -1.146747      3.408564
  H      -3.747400     -0.747056      3.142062
  H      -1.446238     -2.469549     -0.040511
  H      -1.047652     -0.898932      0.651879
  H      -0.899017     -3.386100      2.381478
  H      -0.021955     -1.856443      2.566466
  H       1.218163     -2.396365      0.413887
  H      -0.340988     -4.295049     -0.315725
  H       0.338602     -5.244888      1.010986
  H       1.716457     -5.876648     -0.794932
  H       1.671552     -4.277570     -1.542728
  H       3.375158     -3.416522     -0.176858
  H       3.875504     -5.107788     -0.267179
  H       2.616104     -5.543361      1.873491
  H       3.933705     -4.386593      2.080558
  H       1.492469     -3.862595      3.053924
  H       2.490129     -2.561900      2.389452
  H      -5.872109     -2.897040      6.282137
  H      -5.651120     -2.140854      4.687441
  H      -7.249761     -2.135574      5.470333
  H      -8.083272     -4.384283      6.227779
  H      -6.564000     -5.290095      6.390298
  H      -7.800625     -5.820741      5.236576
  H      -8.619967     -3.323941      4.007585
  H      -8.019551     -4.661954      3.028598
  H      -7.212663     -1.729806      2.886461
  H      -6.188395     -3.003176      2.211369
  H      -7.683994     -1.831072      0.582095
  H      -9.655685     -1.600851      2.155327
  H      -9.990208     -3.315714      1.891942
  H     -10.209212     -0.998468     -0.058252
  H     -11.350764     -2.308984      0.253602
  H     -10.494693     -3.011568     -1.815490
  H      -8.916866     -2.265093     -1.545361
  H      -9.903991     -4.743373     -0.067019
  H      -8.836912     -4.789295     -1.473584
  H      -7.009315     -3.857646     -0.314872
  H      -7.774740     -4.831211      0.944409
  H      -3.341673     -6.024315      7.768109
  H      -2.582703     -4.496668      7.328343
  H      -3.992149     -5.087311      6.399982
  H      -2.090767     -8.266826      5.312276
  H      -2.515558     -8.004647      7.003619
  H      -3.711138     -7.670144      5.737812
  H      -0.688123     -6.474241      7.486339
  H      -0.102392     -6.807596      5.849539
  H      -0.454504     -4.079420      7.164612
  H      -0.326477     -4.286909      5.402373
  H       1.889371     -5.364746      5.694202
  H       1.517902     -4.687057      8.652755
  H       1.595317     -6.320244      7.966684
  H       3.787162     -5.660312      8.926395
  H       3.904404     -5.916557      7.177031
  H       5.106979     -3.845288      7.821510
  H       3.635038     -3.206497      8.575158
  H       3.917464     -2.255102      6.297907
  H       3.981439     -3.887602      5.610442
  H       1.712106     -2.908685      5.349913
  H       1.604005     -2.665085      7.102393
  N      -3.223690     -2.642065      5.096618
  H      -3.581231     -1.689885      5.032741
  H      -2.694217     -2.725157      5.968957
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655498-z3xf/orca E -5893.651714322573
  N      -3.341785     -3.158452      1.955933
  C      -3.635886     -3.954011      0.742399
  C      -3.230321     -5.408254      0.931823
  N      -3.743449     -5.905114      2.227988
  C      -5.180603     -6.259636      2.145459
  C      -5.813834     -6.055089      3.516948
  N      -5.491255     -4.705465      4.035935
  Mo     -3.554299     -4.224752      3.699390
  N      -2.303618     -5.580425      4.597371
  C      -1.754505     -6.423298      3.531207
  C      -2.908967     -7.031561      2.719672
  H      -1.104616     -7.236989      3.892351
  H      -1.131067     -5.809774      2.855098
  H      -3.515900     -7.651731      3.390901
  H      -2.556752     -7.660073      1.881265
  H      -6.894932     -6.222878      3.407834
  H      -5.447581     -6.835597      4.212369
  H      -5.659287     -5.567512      1.439443
  H      -5.318161     -7.292391      1.778419
  H      -3.085818     -3.593962     -0.140014
  H      -4.711101     -3.891959      0.479295
  H      -2.133121     -5.452128      0.966806
  H      -3.579655     -6.042712      0.096298
  C      -3.746313     -1.136143      0.539443
  C      -2.827017     -1.819512      1.582126
  C      -2.787604     -0.875460      2.791727
  C      -1.379656     -1.921065      0.998086
  C      -0.379532     -2.635190      1.914777
  C       0.856080     -3.193812      1.194690
  C       0.555262     -4.413044      0.316321
  C       1.771036     -4.768004     -0.565788
  C       3.105273     -4.464650      0.150761
  C       2.945542     -4.622921      1.665670
  C       1.945842     -3.584492      2.218868
  C      -6.318336     -2.721897      5.302627
  C      -6.684563     -4.045617      4.614672
  C      -7.343277     -4.945083      5.686747
  C      -7.735711     -3.724431      3.505582
  C      -7.225413     -2.740463      2.446631
  C      -8.053856     -2.674678      1.151302
  C      -9.542666     -2.397667      1.401476
  C     -10.266103     -2.045458      0.084735
  C      -9.681781     -2.821263     -1.117194
  C      -9.104675     -4.163841     -0.659273
  C      -7.899198     -3.940409      0.276349
  C      -3.073847     -5.340144      6.934874
  C      -2.185199     -6.137209      5.952832
  C      -2.661948     -7.609843      6.037054
  C      -0.702789     -6.084131      6.434837
  C      -0.067539     -4.692464      6.338798
  C       1.464935     -4.677833      6.428652
  C       1.989562     -5.249675      7.755081
  C       3.522098     -5.202926      7.825381
  C       4.040076     -3.773646      7.630987
  C       3.529855     -3.196131      6.306125
  C       1.998660     -3.247318      6.246628
  H      -4.780800     -1.116870      0.914094
  H      -3.741267     -1.646312     -0.433141
  H      -3.414312     -0.102150      0.375190
  H      -2.476996      0.126119      2.462037
  H      -2.082233     -1.232316      3.549049
  H      -3.790339     -0.800802      3.233265
  H      -1.424087     -2.448469      0.031325
  H      -1.027424     -0.900022      0.782994
  H      -0.906462     -3.457695      2.428151
  H      -0.031976     -1.938628      2.695003
  H       1.250990     -2.397192      0.537650
  H      -0.325269     -4.234528     -0.319560
  H       0.309529     -5.261348      0.977587
  H       1.725376     -5.835368     -0.833893
  H       1.724368     -4.198465     -1.507195
  H       3.423149     -3.432010     -0.065640
  H       3.897332     -5.129379     -0.225651
  H       2.586299     -5.642892      1.878799
  H       3.918795     -4.515985      2.168201
  H       1.453213     -3.998180      3.113225
  H       2.483952     -2.676869      2.535247
  H      -5.829192     -2.907120      6.266769
  H      -5.640276     -2.144823      4.668730
  H      -7.231870     -2.136551      5.481291
  H      -8.101577     -4.370562      6.236625
  H      -6.583079     -5.293261      6.400868
  H      -7.838250     -5.825006      5.252287
  H      -8.629628     -3.317199      4.001927
  H      -8.044273     -4.664856      3.021620
  H      -7.199269     -1.728755      2.882522
  H      -6.184759     -3.009659      2.201290
  H      -7.661181     -1.818651      0.573740
  H      -9.658583     -1.575180      2.124920
  H     -10.002149     -3.290865      1.853371
  H     -10.183738     -0.963934     -0.105332
  H     -11.338897     -2.271904      0.188814
  H     -10.456845     -2.974999     -1.882944
  H      -8.876438     -2.234956     -1.588694
  H      -9.891030     -4.729405     -0.133244
  H      -8.800888     -4.769489     -1.526737
  H      -6.979865     -3.844212     -0.324342
  H      -7.771916     -4.827305      0.916741
  H      -3.308511     -5.953582      7.815431
  H      -2.576768     -4.428411      7.288187
  H      -4.011370     -5.065268      6.433841
  H      -2.112067     -8.276577      5.357973
  H      -2.510337     -7.982302      7.059672
  H      -3.735299     -7.674674      5.802903
  H      -0.670066     -6.448582      7.473155
  H      -0.112804     -6.790336      5.824239
  H      -0.463550     -4.046397      7.140073
  H      -0.370782     -4.250732      5.376045
  H       1.864155     -5.302333      5.606585
  H       1.567687     -4.658178      8.587139
  H       1.646879     -6.288485      7.882196
  H       3.868070     -5.606153      8.790742
  H       3.938799     -5.847562      7.032469
  H       5.141474     -3.759516      7.656466
  H       3.682690     -3.142530      8.462810
  H       3.879749     -2.158810      6.181247
  H       3.944425     -3.786291      5.470488
  H       1.644486     -2.836015      5.288872
  H       1.584209     -2.612227      7.049093
  N      -3.204442     -2.732515      5.118245
  H      -3.535792     -1.772684      5.082240
  H      -2.671921     -2.857953      5.977646
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655498-z3xf/orca E -5893.657477380296
  N      -3.358130     -3.167906      1.973776
  C      -3.652270     -3.950986      0.756644
  C      -3.242673     -5.397684      0.925355
  N      -3.757550     -5.913892      2.212122
  C      -5.194613     -6.266285      2.132200
  C      -5.819351     -6.074042      3.501119
  N      -5.500250     -4.727679      4.022965
  Mo     -3.581270     -4.230135      3.708114
  N      -2.326622     -5.592362      4.568782
  C      -1.772418     -6.432108      3.502221
  C      -2.917368     -7.039756      2.696999
  H      -1.120797     -7.243466      3.867612
  H      -1.145271     -5.820041      2.826960
  H      -3.525909     -7.666580      3.363028
  H      -2.568771     -7.659137      1.849578
  H      -6.903213     -6.233813      3.394345
  H      -5.458002     -6.858403      4.194044
  H      -5.671784     -5.569398      1.428205
  H      -5.327157     -7.296697      1.754688
  H      -3.099493     -3.575002     -0.118950
  H      -4.726378     -3.882504      0.491958
  H      -2.144771     -5.446745      0.966037
  H      -3.589703     -6.025905      0.083438
  C      -3.724083     -1.141986      0.569587
  C      -2.825754     -1.824066      1.626101
  C      -2.804262     -0.889893      2.841140
  C      -1.376614     -1.942787      1.065436
  C      -0.395701     -2.669627      1.990755
  C       0.849977     -3.235640      1.296324
  C       0.557909     -4.431401      0.381381
  C       1.797323     -4.797582     -0.464825
  C       3.116161     -4.534331      0.299081
  C       2.906798     -4.708861      1.806935
  C       1.904412     -3.662809      2.344272
  C      -6.261247     -2.716460      5.276807
  C      -6.674020     -4.035408      4.608744
  C      -7.329103     -4.917483      5.691702
  C      -7.723374     -3.709726      3.504264
  C      -7.213984     -2.734996      2.436247
  C      -8.049487     -2.664610      1.147545
  C      -9.536322     -2.371814      1.391876
  C     -10.257394     -2.024569      0.070645
  C      -9.677744     -2.809364     -1.130686
  C      -9.102796     -4.153199     -0.671254
  C      -7.901133     -3.932520      0.271771
  C      -3.069470     -5.379122      6.932520
  C      -2.187196     -6.149801      5.929329
  C      -2.637592     -7.626089      5.993194
  C      -0.697722     -6.071156      6.378057
  C      -0.093730     -4.665454      6.303708
  C       1.437741     -4.613528      6.353829
  C       2.023402     -5.222183      7.638029
  C       3.556307     -5.137935      7.665548
  C       4.039301     -3.692264      7.496647
  C       3.467188     -3.077154      6.213487
  C       1.936382     -3.167255      6.199104
  H      -4.767822     -1.115445      0.924423
  H      -3.705857     -1.652355     -0.404991
  H      -3.383960     -0.107319      0.409490
  H      -2.475531      0.111425      2.520596
  H      -2.129799     -1.253297      3.626005
  H      -3.817028     -0.800445      3.265002
  H      -1.412451     -2.462410      0.091589
  H      -1.012055     -0.922121      0.855702
  H      -0.933089     -3.498310      2.486760
  H      -0.063229     -1.989228      2.794401
  H       1.279926     -2.433214      0.664656
  H      -0.300451     -4.227490     -0.278888
  H       0.268956     -5.287389      1.019446
  H       1.739704     -5.860008     -0.755705
  H       1.792206     -4.213632     -1.400434
  H       3.463363     -3.504090      0.106494
  H       3.909430     -5.205914     -0.066460
  H       2.523303     -5.727237      1.995237
  H       3.864199     -4.631439      2.346907
  H       1.374814     -4.081680      3.217636
  H       2.443517     -2.767987      2.699083
  H      -5.733575     -2.899800      6.223100
  H      -5.594768     -2.136450      4.626088
  H      -7.163285     -2.118488      5.483076
  H      -8.076736     -4.329255      6.247061
  H      -6.564065     -5.266552      6.402968
  H      -7.841449     -5.797544      5.273086
  H      -8.611893     -3.291276      4.006816
  H      -8.053879     -4.650584      3.031211
  H      -7.168776     -1.720821      2.869828
  H      -6.175842     -3.009904      2.179227
  H      -7.648920     -1.812941      0.565529
  H      -9.649942     -1.546344      2.114923
  H     -10.004888     -3.258907      1.852854
  H     -10.171683     -0.942490     -0.124273
  H     -11.333791     -2.241506      0.174297
  H     -10.452130     -2.957652     -1.900123
  H      -8.870050     -2.225456     -1.606049
  H      -9.892886     -4.719696     -0.147081
  H      -8.800048     -4.765706     -1.535882
  H      -6.974076     -3.841748     -0.321149
  H      -7.776885     -4.820834      0.914295
  H      -3.257522     -6.002677      7.820062
  H      -2.595946     -4.449342      7.273330
  H      -4.034346     -5.123106      6.472021
  H      -2.083810     -8.272124      5.294579
  H      -2.465551     -8.014736      7.009254
  H      -3.714269     -7.709542      5.770843
  H      -0.631607     -6.464396      7.407180
  H      -0.106297     -6.755922      5.741260
  H      -0.485605     -4.045846      7.131031
  H      -0.435790     -4.197165      5.365417
  H       1.825798     -5.201735      5.496385
  H       1.611119     -4.670671      8.505501
  H       1.705053     -6.272819      7.743627
  H       3.944880     -5.567428      8.604462
  H       3.963639     -5.750228      6.839322
  H       5.141690     -3.651786      7.488291
  H       3.700131     -3.095045      8.363766
  H       3.790419     -2.027454      6.110351
  H       3.867667     -3.625446      5.339899
  H       1.535518     -2.729147      5.270071
  H       1.529253     -2.567879      7.036000
  N      -3.161950     -2.824934      5.128888
  H      -3.467355     -1.855938      5.136694
  H      -2.616372     -3.005836      5.966966
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655498-z3xf/orca E -5893.659700110969
  N      -3.371946     -3.190628      1.999548
  C      -3.668376     -3.963540      0.781101
  C      -3.267810     -5.410464      0.941953
  N      -3.788759     -5.932653      2.221974
  C      -5.226386     -6.277931      2.144567
  C      -5.849370     -6.081913      3.511698
  N      -5.524145     -4.738715      4.022155
  Mo     -3.616745     -4.237007      3.731622
  N      -2.366725     -5.608763      4.572756
  C      -1.809530     -6.450777      3.512377
  C      -2.950792     -7.057445      2.708134
  H      -1.159397     -7.257534      3.888046
  H      -1.174346     -5.846274      2.838166
  H      -3.563757     -7.683951      3.369650
  H      -2.605691     -7.674680      1.857413
  H      -6.936538     -6.229580      3.407761
  H      -5.497423     -6.865338      4.210010
  H      -5.698455     -5.581198      1.437711
  H      -5.360736     -7.308119      1.765699
  H      -3.110368     -3.583408     -0.089661
  H      -4.740893     -3.884175      0.512544
  H      -2.171442     -5.470905      0.987821
  H      -3.615138     -6.033810      0.095921
  C      -3.701436     -1.138887      0.623522
  C      -2.819751     -1.844743      1.676925
  C      -2.806013     -0.935506      2.906552
  C      -1.366707     -1.968539      1.133512
  C      -0.403354     -2.711375      2.060922
  C       0.866289     -3.253058      1.393443
  C       0.613371     -4.406099      0.414775
  C       1.888155     -4.745698     -0.385688
  C       3.171846     -4.521853      0.445409
  C       2.896242     -4.752475      1.933561
  C       1.873513     -3.726831      2.466479
  C      -6.242464     -2.695912      5.240845
  C      -6.683966     -4.014069      4.597899
  C      -7.347169     -4.871628      5.692095
  C      -7.726733     -3.693026      3.489692
  C      -7.216443     -2.725394      2.418182
  C      -8.049115     -2.658995      1.129577
  C      -9.536295     -2.366836      1.362803
  C     -10.250280     -2.028560      0.036957
  C      -9.661970     -2.813115     -1.158989
  C      -9.082304     -4.152370     -0.696440
  C      -7.891550     -3.926945      0.256561
  C      -3.072501     -5.399455      6.960027
  C      -2.201894     -6.156057      5.942668
  C      -2.640207     -7.633588      6.020758
  C      -0.704133     -6.060910      6.355782
  C      -0.119221     -4.649926      6.281069
  C       1.409658     -4.578814      6.268273
  C       2.063050     -5.209240      7.506774
  C       3.592694     -5.107407      7.464060
  C       4.055318     -3.656283      7.294661
  C       3.411830     -3.018870      6.058231
  C       1.885375     -3.126384      6.116511
  H      -4.748236     -1.107805      0.965734
  H      -3.677939     -1.630464     -0.358894
  H      -3.352360     -0.104513      0.483114
  H      -2.460430      0.066331      2.609124
  H      -2.153313     -1.319706      3.698583
  H      -3.822444     -0.837394      3.320405
  H      -1.392610     -2.469549      0.150576
  H      -0.992657     -0.947816      0.940533
  H      -0.944644     -3.557639      2.521420
  H      -0.101388     -2.055544      2.895651
  H       1.326605     -2.428038      0.814820
  H      -0.212409     -4.171720     -0.274758
  H       0.287926     -5.285808      1.000241
  H       1.839448     -5.793979     -0.723325
  H       1.928010     -4.126686     -1.296914
  H       3.532251     -3.487911      0.307691
  H       3.978497     -5.180030      0.086897
  H       2.503225     -5.775571      2.066820
  H       3.826790     -4.703012      2.520355
  H       1.305468     -4.177160      3.298410
  H       2.394999     -2.849912      2.884817
  H      -5.679269     -2.872410      6.166697
  H      -5.596648     -2.115957      4.569238
  H      -7.134806     -2.093501      5.471930
  H      -8.094641     -4.273108      6.236098
  H      -6.587799     -5.211597      6.412220
  H      -7.862274     -5.755120      5.286752
  H      -8.616738     -3.270268      3.986607
  H      -8.063435     -4.635308      3.025756
  H      -7.166057     -1.710527      2.848033
  H      -6.178412     -2.998928      2.160769
  H      -7.646771     -1.809171      0.546554
  H      -9.657608     -1.540615      2.082709
  H     -10.006470     -3.250589      1.827930
  H     -10.169793     -0.947185     -0.160691
  H     -11.326194     -2.247172      0.134653
  H     -10.430149     -2.962781     -1.933377
  H      -8.856138     -2.225687     -1.632136
  H      -9.872544     -4.724332     -0.179384
  H      -8.771462     -4.765883     -1.556581
  H      -6.957397     -3.834578     -0.323923
  H      -7.768538     -4.813634      0.900533
  H      -3.207447     -6.018554      7.859414
  H      -2.624012     -4.450322      7.276800
  H      -4.062341     -5.176716      6.537275
  H      -2.095549     -8.279013      5.317087
  H      -2.448868     -8.019074      7.034356
  H      -3.718742     -7.726811      5.817684
  H      -0.601263     -6.469662      7.375984
  H      -0.122249     -6.732132      5.697768
  H      -0.486892     -4.044269      7.129663
  H      -0.504050     -4.168403      5.366871
  H       1.764721     -5.144074      5.381399
  H       1.685824     -4.681958      8.404444
  H       1.758455     -6.263441      7.608126
  H       4.031184     -5.550412      8.373175
  H       3.966414     -5.703088      6.610563
  H       5.154624     -3.604779      7.232304
  H       3.759740     -3.077974      8.189678
  H       3.720248     -1.965204      5.959614
  H       3.772490     -3.541546      5.152506
  H       1.431180     -2.673223      5.220259
  H       1.511756     -2.547569      6.982920
  N      -3.134195     -2.882754      5.139050
  H      -3.416667     -1.905841      5.174462
  H      -2.577348     -3.099592      5.961024
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655498-z3xf/orca E -5893.660656766111
  N      -3.373374     -3.207943      2.008141
  C      -3.678144     -3.987056      0.801160
  C      -3.273032     -5.430877      0.970635
  N      -3.793573     -5.945530      2.250934
  C      -5.229136     -6.291745      2.179680
  C      -5.852754     -6.078075      3.544302
  N      -5.526535     -4.730985      4.027456
  Mo     -3.627935     -4.224169      3.753149
  N      -2.386788     -5.598984      4.599964
  C      -1.818501     -6.444633      3.553184
  C      -2.954275     -7.060462      2.749302
  H      -1.169031     -7.242443      3.946571
  H      -1.174575     -5.849597      2.878705
  H      -3.568593     -7.683606      3.412076
  H      -2.607120     -7.682661      1.902929
  H      -6.940928     -6.223549      3.444684
  H      -5.503176     -6.850402      4.255795
  H      -5.701117     -5.605823      1.463100
  H      -5.362427     -7.326680      1.812744
  H      -3.128086     -3.609683     -0.076271
  H      -4.752721     -3.911580      0.539127
  H      -2.176991     -5.491130      1.016423
  H      -3.619383     -6.060501      0.128565
  C      -3.753330     -1.180707      0.620293
  C      -2.837217     -1.859566      1.661416
  C      -2.801726     -0.929829      2.872248
  C      -1.403168     -1.976913      1.070696
  C      -0.380136     -2.648058      1.983902
  C       0.880884     -3.165212      1.283307
  C       0.632943     -4.365757      0.363188
  C       1.885078     -4.696284     -0.473023
  C       3.191788     -4.390771      0.290485
  C       2.988380     -4.561133      1.796852
  C       1.951060     -3.551878      2.327670
  C      -6.209797     -2.654291      5.191095
  C      -6.677050     -3.978135      4.584793
  C      -7.346792     -4.798670      5.702624
  C      -7.718872     -3.674950      3.471852
  C      -7.211245     -2.731724      2.379667
  C      -8.055757     -2.682386      1.098738
  C      -9.537090     -2.373065      1.339215
  C     -10.260196     -2.054843      0.014989
  C      -9.688352     -2.862128     -1.171874
  C      -9.113476     -4.196556     -0.693971
  C      -7.916529     -3.966406      0.247430
  C      -3.096567     -5.382863      6.989671
  C      -2.226189     -6.141317      5.977817
  C      -2.686768     -7.612919      6.052333
  C      -0.731425     -6.072044      6.406074
  C      -0.117005     -4.674533      6.364391
  C       1.411622     -4.638889      6.362270
  C       2.045485     -5.306686      7.589993
  C       3.575556     -5.242862      7.551738
  C       4.077217     -3.804003      7.400174
  C       3.449912     -3.128791      6.176972
  C       1.922920     -3.198033      6.231928
  H      -4.789485     -1.150814      0.989880
  H      -3.752587     -1.689194     -0.352712
  H      -3.418729     -0.146748      0.449953
  H      -2.471683      0.068368      2.549451
  H      -2.127740     -1.294565      3.653277
  H      -3.806900     -0.830159      3.310948
  H      -1.456852     -2.519006      0.111876
  H      -1.062855     -0.958377      0.815724
  H      -0.867233     -3.496117      2.497479
  H      -0.073692     -1.952865      2.783321
  H       1.284201     -2.348152      0.654241
  H      -0.227205     -4.191180     -0.300417
  H       0.360660     -5.229842      0.996067
  H       1.860941     -5.758811     -0.763192
  H       1.865201     -4.119493     -1.411398
  H       3.507889     -3.353298      0.090585
  H       4.006573     -5.034116     -0.074512
  H       2.643212     -5.590266      1.995502
  H       3.939324     -4.450643      2.339934
  H       1.439534     -3.978997      3.205450
  H       2.454889     -2.638588      2.682164
  H      -5.609650     -2.818907      6.094445
  H      -5.589987     -2.082069      4.488945
  H      -7.090659     -2.047001      5.447733
  H      -8.097871     -4.186582      6.224600
  H      -6.592465     -5.115749      6.436916
  H      -7.858538     -5.693324      5.321133
  H      -8.607638     -3.240272      3.960026
  H      -8.062400     -4.624301      3.030173
  H      -7.147339     -1.710691      2.790514
  H      -6.177720     -3.015822      2.116903
  H      -7.652047     -1.847517      0.496339
  H      -9.645797     -1.533233      2.044106
  H     -10.010535     -3.241528      1.827627
  H     -10.176397     -0.978193     -0.202354
  H     -11.336017     -2.263793      0.125945
  H     -10.463744     -3.017430     -1.936969
  H      -8.884514     -2.287775     -1.662517
  H      -9.903217     -4.756103     -0.164211
  H      -8.813463     -4.826085     -1.545516
  H      -6.984026     -3.894165     -0.336984
  H      -7.797886     -4.842351      0.905431
  H      -3.211914     -5.992979      7.896734
  H      -2.663566     -4.423672      7.294201
  H      -4.094229     -5.180033      6.575803
  H      -2.147825     -8.267170      5.354320
  H      -2.511179     -8.003468      7.066009
  H      -3.763696     -7.689089      5.839931
  H      -0.641278     -6.503501      7.417600
  H      -0.155076     -6.742108      5.743823
  H      -0.477321     -4.075921      7.220639
  H      -0.483417     -4.165722      5.457852
  H       1.756418     -5.197684      5.468418
  H       1.679410     -4.786743      8.495640
  H       1.712663     -6.352883      7.674494
  H       4.001245     -5.708650      8.454596
  H       3.935777     -5.838840      6.693442
  H       5.176629     -3.782008      7.336595
  H       3.802658     -3.230677      8.304234
  H       3.786360     -2.083030      6.095601
  H       3.796893     -3.642770      5.262060
  H       1.479765     -2.722688      5.342676
  H       1.561513     -2.621323      7.104199
  N      -3.113414     -2.885008      5.146284
  H      -3.395013     -1.907858      5.198983
  H      -2.555188     -3.116447      5.963137
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655498-z3xf/orca E -5893.661458493257
  N      -3.369162     -3.190466      2.020673
  C      -3.680205     -3.958829      0.809621
  C      -3.277512     -5.406489      0.968764
  N      -3.797277     -5.930493      2.244700
  C      -5.231254     -6.279891      2.174550
  C      -5.856256     -6.069121      3.542308
  N      -5.529754     -4.723790      4.023981
  Mo     -3.632500     -4.210501      3.761440
  N      -2.393823     -5.597725      4.598224
  C      -1.820856     -6.430220      3.547079
  C      -2.955627     -7.044405      2.736265
  H      -1.168453     -7.226223      3.939385
  H      -1.175148     -5.830563      2.877569
  H      -3.566869     -7.674852      3.394425
  H      -2.605950     -7.659894      1.886035
  H      -6.944070     -6.216454      3.444489
  H      -5.504114     -6.841901      4.252032
  H      -5.707217     -5.594966      1.460076
  H      -5.363931     -7.314393      1.805991
  H      -3.135908     -3.576247     -0.069084
  H      -4.756225     -3.882214      0.553115
  H      -2.181278     -5.467584      1.011506
  H      -3.624617     -6.028003      0.120905
  C      -3.735465     -1.157890      0.630302
  C      -2.828334     -1.844453      1.676109
  C      -2.786615     -0.914734      2.886493
  C      -1.393985     -1.979064      1.094262
  C      -0.386539     -2.634465      2.034961
  C       0.881263     -3.169974      1.362942
  C       0.633065     -4.384872      0.463236
  C       1.892689     -4.746153     -0.347469
  C       3.191218     -4.438298      0.427283
  C       2.966255     -4.575646      1.933221
  C       1.933096     -3.545841      2.429603
  C      -6.218021     -2.640846      5.170596
  C      -6.683454     -3.967466      4.570520
  C      -7.360602     -4.778374      5.692434
  C      -7.722606     -3.674516      3.452003
  C      -7.220388     -2.731275      2.358439
  C      -8.067784     -2.690963      1.078691
  C      -9.549609     -2.389942      1.324596
  C     -10.279231     -2.078490      0.003198
  C      -9.705506     -2.881844     -1.184061
  C      -9.122229     -4.212355     -0.707257
  C      -7.925221     -3.976907      0.231613
  C      -3.085947     -5.401091      6.993280
  C      -2.218625     -6.147013      5.970156
  C      -2.672873     -7.623376      6.039165
  C      -0.722535     -6.075508      6.385447
  C      -0.122129     -4.672073      6.363671
  C       1.405719     -4.625046      6.308953
  C       2.086952     -5.323978      7.492410
  C       3.613503     -5.253158      7.394784
  C       4.105979     -3.809770      7.261279
  C       3.426745     -3.101453      6.086223
  C       1.904171     -3.178158      6.202399
  H      -4.771147     -1.117941      0.997617
  H      -3.736391     -1.668850     -0.341168
  H      -3.391976     -0.127856      0.457829
  H      -2.438696      0.078017      2.567399
  H      -2.121425     -1.291329      3.668737
  H      -3.792015     -0.800024      3.317874
  H      -1.445940     -2.544364      0.149769
  H      -1.043718     -0.970351      0.816410
  H      -0.882210     -3.470677      2.560471
  H      -0.090253     -1.922635      2.822807
  H       1.299695     -2.367364      0.726332
  H      -0.214578     -4.212527     -0.216491
  H       0.339399     -5.232527      1.108015
  H       1.860569     -5.813976     -0.615176
  H       1.892966     -4.189735     -1.297890
  H       3.521454     -3.409029      0.210601
  H       4.003358     -5.097793      0.086963
  H       2.609419     -5.596766      2.148582
  H       3.911203     -4.462381      2.485561
  H       1.407410     -3.948733      3.310233
  H       2.441908     -2.630579      2.770984
  H      -5.593143     -2.804158      6.056204
  H      -5.625001     -2.059627      4.453144
  H      -7.097694     -2.044727      5.454002
  H      -8.128679     -4.170765      6.192727
  H      -6.614243     -5.074251      6.442960
  H      -7.852037     -5.685241      5.314483
  H      -8.618346     -3.247738      3.933248
  H      -8.054010     -4.628078      3.011321
  H      -7.162139     -1.709248      2.766036
  H      -6.185945     -3.010829      2.095814
  H      -7.671129     -1.855723      0.472874
  H      -9.659802     -1.548503      2.026780
  H     -10.016310     -3.258704      1.817584
  H     -10.204690     -1.001841     -0.215706
  H     -11.352627     -2.295724      0.118235
  H     -10.482526     -3.042601     -1.945963
  H      -8.907328     -2.303213     -1.677866
  H      -9.907832     -4.776257     -0.176973
  H      -8.820005     -4.839498     -1.559430
  H      -6.993540     -3.904630     -0.353145
  H      -7.804656     -4.850322      0.891954
  H      -3.163610     -6.004722      7.908151
  H      -2.673924     -4.428171      7.281628
  H      -4.096888     -5.232948      6.597115
  H      -2.135861     -8.272057      5.334646
  H      -2.491577     -8.020429      7.048608
  H      -3.750027     -7.700628      5.831295
  H      -0.615285     -6.529534      7.384505
  H      -0.148295     -6.723750      5.700785
  H      -0.459133     -4.099153      7.245897
  H      -0.520348     -4.143680      5.481533
  H       1.721105     -5.154470      5.387466
  H       1.755116     -4.833034      8.426241
  H       1.761186     -6.373280      7.558628
  H       4.075645     -5.739343      8.268152
  H       3.941225     -5.826434      6.509164
  H       5.201119     -3.784880      7.149198
  H       3.873221     -3.262176      8.192021
  H       3.756610     -2.052622      6.023976
  H       3.736924     -3.584898      5.142689
  H       1.423011     -2.680283      5.345994
  H       1.577407     -2.628515      7.104485
  N      -3.098937     -2.872880      5.159947
  H      -3.389708     -1.899247      5.230580
  H      -2.533550     -3.109891      5.970513
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655498-z3xf/orca E -5893.661886439798
  N      -3.350460     -3.199518      2.029487
  C      -3.682596     -3.970528      0.822950
  C      -3.298968     -5.425352      0.987463
  N      -3.818822     -5.937564      2.268985
  C      -5.256179     -6.276893      2.208293
  C      -5.876217     -6.043062      3.578177
  N      -5.533067     -4.694653      4.041952
  Mo     -3.628860     -4.200502      3.779468
  N      -2.410742     -5.607424      4.624666
  C      -1.842842     -6.445993      3.575799
  C      -2.984040     -7.054847      2.764844
  H      -1.197690     -7.245424      3.973880
  H      -1.189462     -5.856511      2.903940
  H      -3.596963     -7.679683      3.426813
  H      -2.638198     -7.677009      1.917829
  H      -6.965188     -6.183627      3.486970
  H      -5.525958     -6.810989      4.294140
  H      -5.732221     -5.598055      1.487916
  H      -5.400387     -7.314706      1.853629
  H      -3.146432     -3.601391     -0.065582
  H      -4.760994     -3.886288      0.578061
  H      -2.203295     -5.499160      1.022786
  H      -3.657796     -6.044388      0.142587
  C      -3.744275     -1.150788      0.653929
  C      -2.823019     -1.848270      1.682052
  C      -2.775208     -0.931390      2.903028
  C      -1.391312     -1.969215      1.089921
  C      -0.372796     -2.613599      2.027784
  C       0.907559     -3.113575      1.350868
  C       0.679821     -4.311507      0.423591
  C       1.948265     -4.639810     -0.388009
  C       3.238672     -4.331744      0.399973
  C       3.007571     -4.505005      1.901124
  C       1.959923     -3.497983      2.414367
  C      -6.211891     -2.577416      5.134033
  C      -6.683725     -3.916445      4.566562
  C      -7.370291     -4.692729      5.708435
  C      -7.721283     -3.647801      3.440458
  C      -7.220265     -2.730576      2.324607
  C      -8.072371     -2.720998      1.046562
  C      -9.553152     -2.414350      1.294196
  C     -10.289936     -2.132295     -0.030054
  C      -9.719972     -2.959572     -1.202349
  C      -9.135787     -4.280334     -0.699765
  C      -7.935404     -4.027535      0.230892
  C      -3.099478     -5.392682      7.014155
  C      -2.238810     -6.152996      5.995776
  C      -2.711289     -7.625611      6.072243
  C      -0.744876     -6.096916      6.413480
  C      -0.134210     -4.696963      6.395820
  C       1.394506     -4.665842      6.319474
  C       2.081070     -5.379776      7.490810
  C       3.607203     -5.331699      7.370818
  C       4.120389     -3.895598      7.235962
  C       3.433873     -3.170203      6.075927
  C       1.911561     -3.224817      6.214744
  H      -4.775913     -1.120769      1.033738
  H      -3.752971     -1.648919     -0.324229
  H      -3.407125     -0.117076      0.491829
  H      -2.421413      0.063475      2.596275
  H      -2.110005     -1.322396      3.678709
  H      -3.779768     -0.817295      3.335196
  H      -1.444896     -2.539710      0.149294
  H      -1.049998     -0.959387      0.804654
  H      -0.850136     -3.465566      2.545525
  H      -0.093513     -1.901331      2.821415
  H       1.316078     -2.289941      0.735304
  H      -0.164957     -4.132504     -0.258234
  H       0.390878     -5.176516      1.047146
  H       1.930848     -5.702547     -0.677082
  H       1.946925     -4.064069     -1.327013
  H       3.557945     -3.294001      0.207615
  H       4.060222     -4.974924      0.050617
  H       2.662372     -5.534961      2.091429
  H       3.948927     -4.391720      2.459911
  H       1.437287     -3.925504      3.285164
  H       2.456450     -2.582936      2.775632
  H      -5.559850     -2.726570      6.001949
  H      -5.647114     -2.003864      4.387531
  H      -7.086119     -1.982774      5.437495
  H      -8.153479     -4.076958      6.173274
  H      -6.632392     -4.953428      6.480588
  H      -7.843627     -5.618717      5.353573
  H      -8.619500     -3.213139      3.909431
  H      -8.047415     -4.612503      3.020210
  H      -7.161075     -1.698906      2.706853
  H      -6.187143     -3.018258      2.066296
  H      -7.678675     -1.900323      0.419352
  H      -9.658352     -1.555843      1.976514
  H     -10.017462     -3.271076      1.809805
  H     -10.219195     -1.060316     -0.272490
  H     -11.362210     -2.350272      0.095111
  H     -10.500806     -3.137432     -1.956785
  H      -8.924036     -2.391649     -1.712084
  H      -9.920629     -4.832906     -0.156450
  H      -8.835717     -4.923867     -1.540625
  H      -7.004318     -3.974026     -0.357034
  H      -7.818643     -4.885296      0.912376
  H      -3.154427     -5.974320      7.945348
  H      -2.696576     -4.408082      7.273160
  H      -4.117702     -5.251688      6.625992
  H      -2.178115     -8.285379      5.374367
  H      -2.541306     -8.019280      7.084974
  H      -3.788154     -7.689297      5.857471
  H      -0.642253     -6.557598      7.409591
  H      -0.174074     -6.744585      5.724999
  H      -0.454972     -4.127936      7.286168
  H      -0.537438     -4.160502      5.520083
  H       1.690275     -5.194222      5.390788
  H       1.769882     -4.890199      8.432336
  H       1.741273     -6.425050      7.554299
  H       4.073995     -5.826024      8.237468
  H       3.914101     -5.907976      6.479780
  H       5.213628     -3.889952      7.102294
  H       3.915944     -3.348424      8.173650
  H       3.778154     -2.125547      6.017864
  H       3.723755     -3.650519      5.124676
  H       1.425994     -2.717161      5.366117
  H       1.606594     -2.674306      7.123707
  N      -3.056096     -2.844175      5.161104
  H      -3.343287     -1.869280      5.231562
  H      -2.484635     -3.078520      5.968430
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655498-z3xf/orca E -5893.662095137365
  N      -3.328038     -3.191369      2.026010
  C      -3.658349     -3.958873      0.815763
  C      -3.273793     -5.414186      0.973990
  N      -3.798250     -5.934619      2.250352
  C      -5.234062     -6.279625      2.181639
  C      -5.860390     -6.049374      3.549576
  N      -5.523280     -4.699720      4.017046
  Mo     -3.619077     -4.196334      3.772412
  N      -2.406975     -5.610581      4.618635
  C      -1.828357     -6.441767      3.568407
  C      -2.961131     -7.050945      2.746102
  H      -1.184086     -7.241377      3.967371
  H      -1.171962     -5.847925      2.903292
  H      -3.574455     -7.682736      3.401236
  H      -2.606143     -7.667325      1.898647
  H      -6.948034     -6.196277      3.456167
  H      -5.506381     -6.816650      4.264247
  H      -5.710457     -5.602739      1.459524
  H      -5.372697     -7.317778      1.826002
  H      -3.122448     -3.585883     -0.071467
  H      -4.736865     -3.876203      0.570514
  H      -2.177927     -5.486478      1.013021
  H      -3.628086     -6.027893      0.123481
  C      -3.725246     -1.145634      0.647469
  C      -2.803886     -1.837746      1.678110
  C      -2.757412     -0.913282      2.893729
  C      -1.372607     -1.963302      1.085492
  C      -0.350486     -2.590894      2.032134
  C       0.928477     -3.103736      1.361227
  C       0.697243     -4.318354      0.455905
  C       1.964520     -4.666278     -0.350209
  C       3.256640     -4.346557      0.430937
  C       3.025664     -4.491281      1.935463
  C       1.981704     -3.470849      2.430314
  C      -6.194048     -2.582830      5.104515
  C      -6.673805     -3.922448      4.544258
  C      -7.351074     -4.695559      5.693768
  C      -7.721785     -3.655382      3.427423
  C      -7.231777     -2.748701      2.297979
  C      -8.109383     -2.734745      1.036658
  C      -9.579316     -2.399573      1.312721
  C     -10.338428     -2.112482      0.001622
  C      -9.806188     -2.956160     -1.177087
  C      -9.236651     -4.285073     -0.678181
  C      -8.014059     -4.050154      0.229097
  C      -3.107394     -5.391234      6.999544
  C      -2.240111     -6.155038      5.989625
  C      -2.714363     -7.627254      6.069001
  C      -0.748804     -6.097047      6.416908
  C      -0.135984     -4.697008      6.393978
  C       1.393368     -4.670137      6.320099
  C       2.073623     -5.378298      7.498944
  C       3.600821     -5.336955      7.384734
  C       4.120263     -3.903757      7.240940
  C       3.440299     -3.183620      6.073490
  C       1.916621     -3.231713      6.206385
  H      -4.757007     -1.114439      1.027936
  H      -3.733632     -1.648160     -0.328867
  H      -3.387896     -0.112373      0.481737
  H      -2.398675      0.078694      2.581653
  H      -2.096559     -1.301762      3.673996
  H      -3.763824     -0.793006      3.321193
  H      -1.428201     -2.551716      0.155818
  H      -1.032744     -0.958532      0.780489
  H      -0.824567     -3.433405      2.567221
  H      -0.069832     -1.863124      2.811384
  H       1.336887     -2.290838      0.731146
  H      -0.146932     -4.148980     -0.229346
  H       0.404721     -5.170760      1.095396
  H       1.943992     -5.734817     -0.617872
  H       1.964137     -4.109326     -1.300736
  H       3.579023     -3.313331      0.219002
  H       4.076160     -4.999057      0.093500
  H       2.676853     -5.516671      2.144616
  H       3.967970     -4.370704      2.491609
  H       1.459459     -3.879712      3.310511
  H       2.481978     -2.550159      2.772518
  H      -5.518986     -2.733723      5.954804
  H      -5.651328     -2.003888      4.344768
  H      -7.062582     -1.992857      5.433255
  H      -8.143831     -4.085378      6.150075
  H      -6.610264     -4.938130      6.469568
  H      -7.810047     -5.632324      5.347275
  H      -8.612907     -3.214545      3.904253
  H      -8.056136     -4.621564      3.016791
  H      -7.153750     -1.715394      2.673083
  H      -6.207387     -3.050080      2.021330
  H      -7.714398     -1.925628      0.395095
  H      -9.654276     -1.534447      1.991079
  H     -10.048349     -3.244508      1.843702
  H     -10.255330     -1.042962     -0.248601
  H     -11.411500     -2.312527      0.149857
  H     -10.605123     -3.124512     -1.914910
  H      -9.010266     -2.405615     -1.706094
  H     -10.021474     -4.820384     -0.117358
  H      -8.964093     -4.937974     -1.521453
  H      -7.092515     -4.022121     -0.375785
  H      -7.904358     -4.904782      0.916016
  H      -3.146298     -5.956625      7.942053
  H      -2.721195     -4.394765      7.236923
  H      -4.130230     -5.276842      6.613963
  H      -2.173665     -8.290649      5.380127
  H      -2.555430     -8.015784      7.085829
  H      -3.789118     -7.691320      5.842539
  H      -0.653768     -6.552527      7.416358
  H      -0.172606     -6.748646      5.736134
  H      -0.457517     -4.123106      7.281003
  H      -0.535364     -4.165218      5.513542
  H       1.688748     -5.206767      5.395575
  H       1.760587     -4.881481      8.436308
  H       1.729840     -6.422300      7.567566
  H       4.062045     -5.825239      8.258148
  H       3.909680     -5.922075      6.499905
  H       5.214018     -3.904701      7.108742
  H       3.917113     -3.348650      8.174486
  H       3.788237     -2.140127      6.011142
  H       3.733149     -3.670478      5.126289
  H       1.437012     -2.729378      5.350821
  H       1.610192     -2.672394      7.109716
  N      -3.051189     -2.847850      5.166369
  H      -3.359162     -1.881385      5.257066
  H      -2.494947     -3.092784      5.981274
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655498-z3xf/orca E -5893.662167479133
  N      -3.327615     -3.147873      2.040155
  C      -3.673607     -3.901099      0.825294
  C      -3.289160     -5.357467      0.961250
  N      -3.802148     -5.893871      2.235709
  C      -5.237773     -6.240978      2.176049
  C      -5.852069     -6.022198      3.550620
  N      -5.513881     -4.674897      4.025547
  Mo     -3.611482     -4.167444      3.778638
  N      -2.399106     -5.598091      4.599560
  C      -1.823095     -6.413093      3.533988
  C      -2.957874     -7.014122      2.710973
  H      -1.176728     -7.218135      3.918709
  H      -1.171162     -5.809235      2.873739
  H      -3.565127     -7.657184      3.361251
  H      -2.605732     -7.617629      1.853175
  H      -6.940179     -6.170614      3.465797
  H      -5.489512     -6.793571      4.256452
  H      -5.721336     -5.560081      1.462071
  H      -5.376886     -7.276893      1.814475
  H      -3.146015     -3.518478     -0.063163
  H      -4.754894     -3.813467      0.593082
  H      -2.192737     -5.431778      0.989773
  H      -3.651914     -5.959436      0.106084
  C      -3.715178     -1.090005      0.679921
  C      -2.794427     -1.794918      1.700871
  C      -2.731550     -0.878084      2.922005
  C      -1.369050     -1.935916      1.098197
  C      -0.347025     -2.573299      2.039422
  C       0.914998     -3.118897      1.362222
  C       0.652254     -4.341855      0.476111
  C       1.905555     -4.727020     -0.335851
  C       3.211296     -4.421324      0.429216
  C       2.990686     -4.539786      1.938158
  C       1.971569     -3.491106      2.426759
  C      -6.177776     -2.547408      5.093279
  C      -6.662084     -3.892869      4.550186
  C      -7.334091     -4.655917      5.708690
  C      -7.712365     -3.639107      3.433449
  C      -7.221560     -2.758377      2.283665
  C      -8.100091     -2.770421      1.022988
  C      -9.567881     -2.417364      1.289937
  C     -10.325334     -2.159004     -0.028776
  C      -9.798711     -3.036563     -1.185784
  C      -9.238366     -4.356651     -0.652878
  C      -8.014396     -4.107415      0.250147
  C      -3.105760     -5.443191      6.987628
  C      -2.229743     -6.170749      5.958512
  C      -2.687510     -7.648672      5.999982
  C      -0.738381     -6.108483      6.388107
  C      -0.137249     -4.702428      6.398928
  C       1.391795     -4.660056      6.325784
  C       2.078340     -5.392722      7.486395
  C       3.605792     -5.333415      7.377519
  C       4.111468     -3.891661      7.271687
  C       3.426168     -3.147683      6.121783
  C       1.902340     -3.214641      6.248975
  H      -4.744401     -1.049585      1.067670
  H      -3.735311     -1.587894     -0.299104
  H      -3.367408     -0.059280      0.517587
  H      -2.358342      0.110100      2.613561
  H      -2.076600     -1.280145      3.700733
  H      -3.735889     -0.744449      3.352463
  H      -1.439196     -2.528063      0.171238
  H      -1.019806     -0.936268      0.786108
  H      -0.830079     -3.401776      2.587501
  H      -0.045045     -1.843104      2.808913
  H       1.332073     -2.321920      0.717020
  H      -0.194873     -4.166145     -0.204327
  H       0.348398     -5.179026      1.130894
  H       1.861943     -5.799242     -0.586679
  H       1.907102     -4.184841     -1.295170
  H       3.551942     -3.397518      0.199382
  H       4.015145     -5.094693      0.094152
  H       2.622428     -5.555068      2.164763
  H       3.940033     -4.430815      2.485164
  H       1.449496     -3.876157      3.318257
  H       2.493494     -2.575483      2.750303
  H      -5.492816     -2.690333      5.937629
  H      -5.643456     -1.973585      4.322696
  H      -7.043796     -1.955342      5.426161
  H      -8.136507     -4.047564      6.151539
  H      -6.593173     -4.877219      6.491108
  H      -7.779806     -5.604288      5.375255
  H      -8.599107     -3.184675      3.906089
  H      -8.053354     -4.611331      3.041962
  H      -7.138567     -1.716645      2.634669
  H      -6.198732     -3.069796      2.011742
  H      -7.699153     -1.980733      0.360742
  H      -9.636575     -1.534533      1.946317
  H     -10.043049     -3.245570      1.842159
  H     -10.235975     -1.096431     -0.306122
  H     -11.399842     -2.348917      0.124347
  H     -10.598799     -3.218284     -1.919563
  H      -8.998709     -2.505291     -1.728913
  H     -10.027479     -4.872153     -0.079061
  H      -8.969936     -5.032645     -1.479406
  H      -7.091558     -4.104584     -0.354036
  H      -7.913507     -4.944239      0.960541
  H      -3.127591     -6.027351      7.919672
  H      -2.739126     -4.443625      7.240942
  H      -4.133415     -5.341816      6.610691
  H      -2.134245     -8.288350      5.298171
  H      -2.529230     -8.059329      7.008633
  H      -3.760394     -7.720526      5.765417
  H      -0.641087     -6.586318      7.377292
  H      -0.154667     -6.739283      5.693603
  H      -0.463396     -4.153498      7.300411
  H      -0.541442     -4.152573      5.532029
  H       1.691081     -5.170642      5.387239
  H       1.758337     -4.923663      8.436092
  H       1.744642     -6.441819      7.526887
  H       4.069741     -5.839312      8.239770
  H       3.922832     -5.892774      6.478616
  H       5.205682     -3.878713      7.141092
  H       3.901632     -3.362944      8.219303
  H       3.763134     -2.098968      6.088076
  H       3.726792     -3.606134      5.162387
  H       1.420433     -2.695331      5.404727
  H       1.588225     -2.680890      7.165527
  N      -3.024067     -2.837076      5.176702
  H      -3.334538     -1.873277      5.284487
  H      -2.456513     -3.091961      5.979965
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655498-z3xf/orca E -5893.662247750402
  N      -3.333488     -3.151022      2.042364
  C      -3.681456     -3.907757      0.830191
  C      -3.300152     -5.364756      0.969978
  N      -3.813392     -5.896487      2.246457
  C      -5.249574     -6.241313      2.188687
  C      -5.861586     -6.016822      3.563111
  N      -5.522076     -4.668272      4.033232
  Mo     -3.617856     -4.165164      3.784070
  N      -2.408875     -5.596597      4.609431
  C      -1.835868     -6.417341      3.546217
  C      -2.971662     -7.017757      2.724421
  H      -1.190908     -7.222900      3.932178
  H      -1.183808     -5.815966      2.884349
  H      -3.580812     -7.658249      3.375313
  H      -2.620063     -7.623463      1.868067
  H      -6.950054     -6.164752      3.481331
  H      -5.497717     -6.785450      4.271208
  H      -5.732081     -5.562973      1.471974
  H      -5.390182     -7.278580      1.831826
  H      -3.153271     -3.528596     -0.059406
  H      -4.762701     -3.818355      0.598519
  H      -2.204182     -5.442049      0.998057
  H      -3.665390     -5.968042      0.116840
  C      -3.726513     -1.097775      0.678259
  C      -2.803212     -1.797410      1.700199
  C      -2.744905     -0.878677      2.919877
  C      -1.376500     -1.929724      1.097774
  C      -0.348326     -2.558993      2.037331
  C       0.919289     -3.088640      1.357904
  C       0.671164     -4.309828      0.465581
  C       1.929002     -4.675194     -0.348198
  C       3.230689     -4.357893      0.418774
  C       3.010935     -4.487782      1.926884
  C       1.979756     -3.453761      2.420790
  C      -6.187364     -2.535269      5.091263
  C      -6.670332     -3.882982      4.552804
  C      -7.344401     -4.641909      5.712287
  C      -7.719107     -3.632463      3.433893
  C      -7.223858     -2.761092      2.278941
  C      -8.097138     -2.782811      1.015094
  C      -9.563840     -2.418062      1.271405
  C     -10.313770     -2.170884     -0.053547
  C      -9.787596     -3.065766     -1.197202
  C      -9.237935     -4.382548     -0.645523
  C      -8.016238     -4.129601      0.259534
  C      -3.103465     -5.416147      6.998630
  C      -2.239812     -6.161535      5.971531
  C      -2.711645     -7.634144      6.026415
  C      -0.745913     -6.112767      6.396255
  C      -0.126465     -4.714915      6.391319
  C       1.402916     -4.693314      6.321782
  C       2.077341     -5.418204      7.494267
  C       3.605577     -5.378201      7.389997
  C       4.128077     -3.943896      7.266743
  C       3.455536     -3.208031      6.104170
  C       1.930769     -3.255543      6.226517
  H      -4.755557     -1.060159      1.066067
  H      -3.745196     -1.596946     -0.299799
  H      -3.382251     -0.066230      0.514581
  H      -2.373156      0.109317      2.610088
  H      -2.091570     -1.277862      3.701326
  H      -3.750327     -0.746203      3.347614
  H      -1.442437     -2.521980      0.170704
  H      -1.035054     -0.927424      0.786350
  H      -0.823703     -3.393702      2.582543
  H      -0.053192     -1.828187      2.808715
  H       1.327416     -2.284366      0.716296
  H      -0.177762     -4.140746     -0.214039
  H       0.378236     -5.154020      1.115862
  H       1.898626     -5.746339     -0.604592
  H       1.923846     -4.127830     -1.304305
  H       3.558427     -3.328787      0.195049
  H       4.042679     -5.019306      0.080186
  H       2.653812     -5.508211      2.147101
  H       3.958467     -4.371243      2.475024
  H       1.461871     -3.849635      3.309687
  H       2.490945     -2.534162      2.749037
  H      -5.508941     -2.674469      5.941315
  H      -5.646620     -1.967471      4.321225
  H      -7.054472     -1.939772      5.414443
  H      -8.150505     -4.033748      6.148453
  H      -6.606200     -4.856705      6.498571
  H      -7.785463     -5.593403      5.382205
  H      -8.603888     -3.171300      3.903275
  H      -8.063958     -4.605603      3.048484
  H      -7.140605     -1.716677      2.621287
  H      -6.200805     -3.075687      2.013123
  H      -7.688534     -2.003529      0.345461
  H      -9.630159     -1.527489      1.917082
  H     -10.046191     -3.237206      1.830526
  H     -10.216556     -1.112505     -0.343191
  H     -11.389859     -2.352565      0.097029
  H     -10.585393     -3.251581     -1.932168
  H      -8.981853     -2.546415     -1.743002
  H     -10.032449     -4.885367     -0.068382
  H      -8.970493     -5.070407     -1.462258
  H      -7.091139     -4.141055     -0.340747
  H      -7.924588     -4.957541      0.981219
  H      -3.127494     -5.991648      7.935611
  H      -2.725290     -4.417974      7.240162
  H      -4.131581     -5.306626      6.625726
  H      -2.166563     -8.284590      5.328492
  H      -2.554059     -8.037659      7.037826
  H      -3.785654     -7.698074      5.795992
  H      -0.652625     -6.580231      7.390630
  H      -0.172084     -6.758681      5.707773
  H      -0.447003     -4.151637      7.285814
  H      -0.521690     -4.170320      5.517271
  H       1.698014     -5.220451      5.391537
  H       1.760014     -4.932317      8.436149
  H       1.731388     -6.462468      7.547855
  H       4.060441     -5.877876      8.260387
  H       3.918989     -5.952726      6.499667
  H       5.222643     -3.944985      7.140296
  H       3.920233     -3.400236      8.206035
  H       3.804339     -2.163928      6.057244
  H       3.754165     -3.683267      5.152553
  H       1.458453     -2.742331      5.373508
  H       1.619670     -2.705737      7.134330
  N      -3.030079     -2.831517      5.178099
  H      -3.332728     -1.863883      5.275888
  H      -2.464774     -3.084236      5.984029
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655498-z3xf/orca E -5893.662258128998
  N      -3.325519     -3.157424      2.035027
  C      -3.666797     -3.916022      0.821408
  C      -3.285170     -5.372998      0.962655
  N      -3.801484     -5.905836      2.237995
  C      -5.237178     -6.254458      2.176280
  C      -5.852286     -6.029700      3.549336
  N      -5.518655     -4.679455      4.020372
  Mo     -3.613696     -4.171511      3.776473
  N      -2.405261     -5.601583      4.606411
  C      -1.827429     -6.422574      3.545314
  C      -2.958373     -7.025728      2.718653
  H      -1.180981     -7.226454      3.932510
  H      -1.176124     -5.818012      2.885814
  H      -3.568775     -7.668962      3.365556
  H      -2.600777     -7.629041      1.863128
  H      -6.940212     -6.182342      3.468467
  H      -5.484481     -6.795816      4.258054
  H      -5.719031     -5.580006      1.456051
  H      -5.373401     -7.293186      1.821898
  H      -3.133972     -3.536804     -0.065319
  H      -4.746761     -3.827171      0.584400
  H      -2.189393     -5.450090      0.994149
  H      -3.647759     -5.976187      0.108255
  C      -3.708768     -1.096493      0.676394
  C      -2.789622     -1.804669      1.696465
  C      -2.728842     -0.891701      2.920044
  C      -1.361787     -1.938309      1.097596
  C      -0.340863     -2.581619      2.035303
  C       0.928366     -3.107765      1.356598
  C       0.680839     -4.312212      0.442141
  C       1.942923     -4.668696     -0.368956
  C       3.240385     -4.370475      0.412695
  C       3.008849     -4.526381      1.916603
  C       1.979104     -3.496086      2.421007
  C      -6.188574     -2.554012      5.091297
  C      -6.668883     -3.899750      4.545836
  C      -7.336758     -4.667699      5.702444
  C      -7.723806     -3.641536      3.433912
  C      -7.233439     -2.764580      2.281052
  C      -8.112699     -2.776287      1.021336
  C      -9.573317     -2.392615      1.284052
  C     -10.325193     -2.135063     -0.037736
  C      -9.815272     -3.036676     -1.183371
  C      -9.281664     -4.360874     -0.633704
  C      -8.053254     -4.124528      0.266977
  C      -3.102196     -5.411647      6.993172
  C      -2.237463     -6.161553      5.970189
  C      -2.704473     -7.635194      6.031476
  C      -0.743974     -6.106637      6.396244
  C      -0.131503     -4.705979      6.390242
  C       1.397992     -4.675628      6.327792
  C       2.071673     -5.396110      7.503331
  C       3.600058     -5.344967      7.407290
  C       4.112789     -3.906776      7.287620
  C       3.441250     -3.175593      6.121526
  C       1.916339     -3.234431      6.235560
  H      -4.738182     -1.056545      1.062813
  H      -3.728187     -1.590017     -0.304183
  H      -3.360035     -0.065473      0.518880
  H      -2.349723      0.094742      2.614795
  H      -2.080880     -1.298198      3.702352
  H      -3.734441     -0.753973      3.345399
  H      -1.426923     -2.521888      0.164999
  H      -1.014938     -0.934557      0.797300
  H      -0.823446     -3.420992      2.567343
  H      -0.046689     -1.861418      2.816875
  H       1.344984     -2.295518      0.730720
  H      -0.162474     -4.127597     -0.240397
  H       0.380389     -5.166134      1.075884
  H       1.910077     -5.735078     -0.643843
  H       1.946720     -4.104776     -1.315296
  H       3.573577     -3.338867      0.209911
  H       4.052072     -5.029054      0.068236
  H       2.644318     -5.548487      2.115241
  H       3.952537     -4.424872      2.474031
  H       1.452320     -3.905318      3.298552
  H       2.492215     -2.585004      2.769129
  H      -5.510938     -2.696398      5.941466
  H      -5.648003     -1.982124      4.324515
  H      -7.056832     -1.961431      5.416510
  H      -8.148396     -4.067785      6.139853
  H      -6.597215     -4.878550      6.488331
  H      -7.769162     -5.622027      5.369416
  H      -8.603585     -3.179778      3.911933
  H      -8.075050     -4.611286      3.045894
  H      -7.145419     -1.722161      2.628260
  H      -6.212891     -3.079662      2.008204
  H      -7.696825     -2.002582      0.349754
  H      -9.625201     -1.501871      1.930535
  H     -10.063897     -3.206148      1.844142
  H     -10.215067     -1.078062     -0.327422
  H     -11.402866     -2.302883      0.116988
  H     -10.617967     -3.211589     -1.915560
  H      -9.004327     -2.528390     -1.731752
  H     -10.080646     -4.852091     -0.052987
  H      -9.026931     -5.052532     -1.451152
  H      -7.130547     -4.151276     -0.336366
  H      -7.972891     -4.952321      0.989989
  H      -3.123997     -5.980271      7.934132
  H      -2.726683     -4.410034      7.225477
  H      -4.131076     -5.306823      6.620927
  H      -2.155412     -8.286837      5.337848
  H      -2.547200     -8.032975      7.045159
  H      -3.777720     -7.704787      5.799670
  H      -0.650848     -6.570645      7.392195
  H      -0.166835     -6.751924      5.710136
  H      -0.458957     -4.143147      7.282529
  H      -0.526188     -4.164938      5.513689
  H       1.700605     -5.200799      5.398945
  H       1.745955     -4.912484      8.443466
  H       1.733092     -6.442762      7.554766
  H       4.053554     -5.842010      8.279739
  H       3.922303     -5.916266      6.518131
  H       5.207921     -3.899533      7.167404
  H       3.895061     -3.365191      8.225779
  H       3.782080     -2.128885      6.076678
  H       3.748586     -3.648587      5.171620
  H       1.445347     -2.723961      5.380360
  H       1.596367     -2.687476      7.141951
  N      -3.034592     -2.836758      5.171804
  H      -3.336407     -1.868242      5.263764
  H      -2.470564     -3.087129      5.979713
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655498-z3xf/orca E -5893.662294617997
  N      -3.328749     -3.147173      2.041760
  C      -3.676295     -3.902867      0.828241
  C      -3.296891     -5.360761      0.964891
  N      -3.810261     -5.895556      2.240449
  C      -5.246790     -6.241305      2.182670
  C      -5.857479     -6.016856      3.557858
  N      -5.519772     -4.668018      4.029494
  Mo     -3.614281     -4.163088      3.782659
  N      -2.408712     -5.599926      4.606304
  C      -1.834086     -6.418488      3.541845
  C      -2.967559     -7.017780      2.716012
  H      -1.187919     -7.224314      3.925363
  H      -1.183541     -5.812551      2.882699
  H      -3.577454     -7.662448      3.362010
  H      -2.612233     -7.618770      1.857926
  H      -6.945983     -6.166977      3.480160
  H      -5.488843     -6.784517      4.264498
  H      -5.729423     -5.565579      1.463999
  H      -5.386013     -7.279559      1.828056
  H      -3.146376     -3.522724     -0.059835
  H      -4.757123     -3.811674      0.595904
  H      -2.201125     -5.440210      0.992514
  H      -3.663685     -5.960931      0.110165
  C      -3.715131     -1.087909      0.683151
  C      -2.793327     -1.794519      1.701839
  C      -2.729358     -0.879654      2.923791
  C      -1.367126     -1.928890      1.099294
  C      -0.342240     -2.564707      2.037800
  C       0.926211     -3.092544      1.358929
  C       0.679019     -4.303817      0.453344
  C       1.939787     -4.662908     -0.358715
  C       3.238657     -4.355974      0.417159
  C       3.011663     -4.502312      1.922728
  C       1.980978     -3.470903      2.422965
  C      -6.183689     -2.533672      5.084337
  C      -6.667755     -3.882910      4.550788
  C      -7.336025     -4.640202      5.714261
  C      -7.722548     -3.631994      3.437300
  C      -7.228181     -2.770495      2.274555
  C      -8.104598     -2.795282      1.013033
  C      -9.563762     -2.400391      1.267045
  C     -10.310923     -2.156327     -0.060001
  C      -9.802407     -3.075249     -1.192422
  C      -9.277666     -4.395162     -0.624168
  C      -8.050708     -4.154058      0.277477
  C      -3.102946     -5.420006      6.994513
  C      -2.240460     -6.166099      5.967224
  C      -2.710126     -7.639165      6.021785
  C      -0.746330     -6.116358      6.392145
  C      -0.129905     -4.717473      6.388575
  C       1.399613     -4.691584      6.323474
  C       2.073087     -5.415173      7.497196
  C       3.601450     -5.368436      7.398734
  C       4.118380     -3.931694      7.279490
  C       3.447159     -3.197474      6.115158
  C       1.922198     -3.251894      6.231412
  H      -4.743584     -1.047499      1.072204
  H      -3.736985     -1.582839     -0.296720
  H      -3.366901     -0.057047      0.523338
  H      -2.349570      0.105807      2.616053
  H      -2.080449     -1.285627      3.705416
  H      -3.734024     -0.739786      3.350881
  H      -1.433952     -2.517793      0.170196
  H      -1.023067     -0.926147      0.792470
  H      -0.821699     -3.401597      2.576566
  H      -0.047128     -1.839061      2.813931
  H       1.339158     -2.283504      0.726450
  H      -0.166472     -4.125767     -0.228199
  H       0.382186     -5.154163      1.093640
  H       1.908870     -5.731325     -0.625933
  H       1.939527     -4.105668     -1.309043
  H       3.568459     -3.324840      0.206477
  H       4.051125     -5.014729      0.074834
  H       2.649898     -5.523879      2.129215
  H       3.956656     -4.394953      2.476883
  H       1.457756     -3.874970      3.305040
  H       2.493081     -2.556128      2.762955
  H      -5.504002     -2.670482      5.933784
  H      -5.644197     -1.968956      4.311292
  H      -7.049977     -1.936922      5.407139
  H      -8.149368     -4.037386      6.144469
  H      -6.597206     -4.841981      6.503300
  H      -7.766256     -5.598598      5.390281
  H      -8.599693     -3.160834      3.910996
  H      -8.078585     -4.604399      3.060388
  H      -7.137969     -1.724061      2.608959
  H      -6.207789     -3.091395      2.007441
  H      -7.682785     -2.033106      0.332008
  H      -9.612419     -1.500937      1.901631
  H     -10.060040     -3.203987      1.836455
  H     -10.194723     -1.103726     -0.363082
  H     -11.389839     -2.316869      0.093949
  H     -10.603833     -3.255247     -1.924805
  H      -8.987043     -2.578411     -1.744752
  H     -10.081121     -4.874348     -0.039554
  H      -9.024293     -5.098706     -1.431847
  H      -7.126103     -4.195406     -0.322144
  H      -7.978670     -4.972094      1.012362
  H      -3.122473     -5.991936      7.933539
  H      -2.727581     -4.419064      7.229184
  H      -4.132753     -5.314259      6.624830
  H      -2.161918     -8.288325      5.325109
  H      -2.553655     -8.042001      7.033625
  H      -3.783474     -7.706028      5.789430
  H      -0.653463     -6.583076      7.386868
  H      -0.171815     -6.761510      5.703767
  H      -0.454344     -4.155750      7.282646
  H      -0.524354     -4.173345      5.513803
  H       1.698924     -5.216883      5.393604
  H       1.750317     -4.931475      8.438327
  H       1.731512     -6.460905      7.548092
  H       4.054778     -5.867584      8.270092
  H       3.920606     -5.939921      6.508558
  H       5.213331     -3.927745      7.157335
  H       3.903948     -3.390230      8.218514
  H       3.790938     -2.151684      6.070762
  H       3.751717     -3.670560      5.164418
  H       1.451535     -2.739487      5.377077
  H       1.605138     -2.704560      7.138624
  N      -3.028322     -2.832973      5.179111
  H      -3.329410     -1.864715      5.274745
  H      -2.460824     -3.085652      5.983660
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655498-z3xf/orca E -5893.662301665545
  N      -3.329147     -3.133841      2.047081
  C      -3.677063     -3.886726      0.831958
  C      -3.297548     -5.345016      0.964767
  N      -3.810087     -5.883421      2.239095
  C      -5.246708     -6.229191      2.181629
  C      -5.856498     -6.007448      3.557801
  N      -5.519123     -4.659593      4.031827
  Mo     -3.613637     -4.153301      3.786062
  N      -2.409212     -5.593704      4.605908
  C      -1.833899     -6.408870      3.539398
  C      -2.966739     -7.006505      2.711394
  H      -1.186603     -7.214910      3.920383
  H      -1.184391     -5.799792      2.881975
  H      -3.576512     -7.654116      3.354537
  H      -2.610276     -7.604069      1.851380
  H      -6.945063     -6.157712      3.481257
  H      -5.486413     -6.776332      4.262392
  H      -5.729786     -5.552887      1.463784
  H      -5.385892     -7.267055      1.825816
  H      -3.147403     -3.504319     -0.055301
  H      -4.757957     -3.794983      0.600247
  H      -2.201728     -5.424642      0.991359
  H      -3.665011     -5.942672      0.108545
  C      -3.713187     -1.071568      0.692934
  C      -2.791458     -1.781819      1.709253
  C      -2.723923     -0.869255      2.932796
  C      -1.366511     -1.918918      1.104376
  C      -0.341965     -2.557526      2.041293
  C       0.923591     -3.089651      1.360484
  C       0.671007     -4.300607      0.455891
  C       1.929304     -4.663867     -0.358188
  C       3.230409     -4.360237      0.415134
  C       3.005699     -4.505447      1.921108
  C       1.979059     -3.470729      2.422799
  C      -6.184623     -2.522720      5.080164
  C      -6.667441     -3.874497      4.551621
  C      -7.333559     -4.628962      5.718099
  C      -7.724071     -3.629035      3.438457
  C      -7.230475     -2.775266      2.269779
  C      -8.105191     -2.810507      1.007429
  C      -9.564004     -2.411209      1.256143
  C     -10.308605     -2.176591     -0.074043
  C      -9.798578     -3.104452     -1.198438
  C      -9.277739     -4.421141     -0.619222
  C      -8.052734     -4.175861      0.284171
  C      -3.102735     -5.419423      6.994424
  C      -2.241402     -6.163801      5.965206
  C      -2.713425     -7.636293      6.015690
  C      -0.746955     -6.118042      6.390252
  C      -0.127124     -4.720743      6.388662
  C       1.402476     -4.698631      6.323364
  C       2.074244     -5.425245      7.496131
  C       3.602652     -5.382508      7.397146
  C       4.123515     -3.947091      7.279440
  C       3.454005     -3.209801      6.116121
  C       1.928930     -3.260206      6.232723
  H      -4.741075     -1.029970      1.083345
  H      -3.737144     -1.564722     -0.287810
  H      -3.363361     -0.041044      0.534438
  H      -2.341039      0.115487      2.626570
  H      -2.075789     -1.278747      3.713165
  H      -3.727771     -0.726546      3.360894
  H      -1.435908     -2.507237      0.175175
  H      -1.020862     -0.916700      0.797613
  H      -0.823228     -3.392611      2.581331
  H      -0.043111     -1.832575      2.816579
  H       1.338035     -2.282185      0.726957
  H      -0.175066     -4.120202     -0.224252
  H       0.372578     -5.149845      1.096955
  H       1.894799     -5.732351     -0.624736
  H       1.928982     -4.107152     -1.308839
  H       3.562538     -3.330034      0.203516
  H       4.040465     -5.021247      0.071455
  H       2.641097     -5.525819      2.128537
  H       3.951974     -4.400874      2.473620
  H       1.456174     -3.872670      3.306016
  H       2.494583     -2.557311      2.761346
  H      -5.504169     -2.655707      5.929589
  H      -5.646354     -1.960242      4.304544
  H      -7.051301     -1.925778      5.401508
  H      -8.150086     -4.027939      6.144742
  H      -6.594711     -4.823826      6.508862
  H      -7.759176     -5.590842      5.398197
  H      -8.599507     -3.153671      3.911151
  H      -8.082739     -4.603185      3.068561
  H      -7.142630     -1.726245      2.596635
  H      -6.209095     -3.095714      2.005975
  H      -7.680917     -2.055229      0.320271
  H      -9.612135     -1.506660      1.883452
  H     -10.062366     -3.209528      1.831185
  H     -10.190586     -1.126463     -0.384906
  H     -11.387990     -2.334843      0.078978
  H     -10.598231     -3.288276     -1.931811
  H      -8.980799     -2.612875     -1.751851
  H     -10.083661     -4.894404     -0.033184
  H      -9.023580     -5.131161     -1.420947
  H      -7.126373     -4.225741     -0.312027
  H      -7.986133     -4.987432      1.026715
  H      -3.122564     -5.993526      7.932127
  H      -2.726592     -4.419305      7.231000
  H      -4.132591     -5.311641      6.625360
  H      -2.165960     -8.284250      5.317332
  H      -2.557890     -8.042301      7.026413
  H      -3.786809     -7.701031      5.782857
  H      -0.654864     -6.586529      7.384203
  H      -0.174384     -6.763527      5.700627
  H      -0.450183     -4.159465      7.283493
  H      -0.520221     -4.174349      5.514684
  H       1.700310     -5.223728      5.392889
  H       1.753084     -4.941663      8.437866
  H       1.729861     -6.470112      7.545989
  H       4.054902     -5.884049      8.267694
  H       3.919913     -5.953732      6.506115
  H       5.218440     -3.945985      7.157078
  H       3.910746     -3.406079      8.219121
  H       3.800620     -2.164908      6.072631
  H       3.756953     -3.682842      5.164862
  H       1.459470     -2.745630      5.379027
  H       1.613471     -2.713004      7.140576
  N      -3.028294     -2.826994      5.185877
  H      -3.328849     -1.858695      5.282650
  H      -2.457658     -3.080133      5.988007
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655498-z3xf/orca E -5893.662305213759
  N      -3.326517     -3.131323      2.043848
  C      -3.675669     -3.883837      0.828769
  C      -3.297355     -5.342550      0.961013
  N      -3.809430     -5.881146      2.235364
  C      -5.246592     -6.225456      2.179227
  C      -5.854967     -6.002880      3.556043
  N      -5.516621     -4.655217      4.029423
  Mo     -3.610780     -4.150154      3.783223
  N      -2.409116     -5.593482      4.602573
  C      -1.833689     -6.408037      3.535922
  C      -2.966454     -7.004782      2.706899
  H      -1.185975     -7.214012      3.916282
  H      -1.184590     -5.797934      2.878897
  H      -3.576786     -7.653419      3.348483
  H      -2.609368     -7.601134      1.846278
  H      -6.943685     -6.152750      3.481511
  H      -5.483652     -6.771838      4.259954
  H      -5.729534     -5.549572      1.460955
  H      -5.386992     -7.263520      1.824383
  H      -3.146440     -3.501593     -0.058766
  H      -4.756634     -3.791312      0.597802
  H      -2.201600     -5.423243      0.986647
  H      -3.666053     -5.939380      0.104702
  C      -3.708483     -1.070376      0.687994
  C      -2.787517     -1.780079      1.705488
  C      -2.720622     -0.866537      2.928327
  C      -1.361960     -1.918003      1.101841
  C      -0.338340     -2.554684      2.041061
  C       0.928536     -3.087438      1.363173
  C       0.678097     -4.299652      0.459568
  C       1.938109     -4.663346     -0.351700
  C       3.237598     -4.357749      0.423462
  C       3.010418     -4.501366      1.929163
  C       1.982293     -3.466690      2.427864
  C      -6.178430     -2.516343      5.075202
  C      -6.663282     -3.869108      4.550825
  C      -7.325609     -4.621358      5.720888
  C      -7.724457     -3.625100      3.441352
  C      -7.234449     -2.776137      2.267724
  C      -8.112335     -2.816382      1.007771
  C      -9.569481     -2.412494      1.258497
  C     -10.316631     -2.181274     -0.070891
  C      -9.809738     -3.113292     -1.193236
  C      -9.291769     -4.429723     -0.610904
  C      -8.065395     -4.185390      0.291142
  C      -3.105775     -5.424021      6.990680
  C      -2.243049     -6.165949      5.961075
  C      -2.714879     -7.638686      6.007400
  C      -0.749089     -6.121082      6.387960
  C      -0.129615     -4.723735      6.389149
  C       1.400013     -4.701107      6.324230
  C       2.071894     -5.429344      7.495884
  C       3.600250     -5.386384      7.396397
  C       4.121111     -3.950834      7.280729
  C       3.451317     -3.211879      6.118662
  C       1.926294     -3.262442      6.235722
  H      -4.736654     -1.028632      1.077690
  H      -3.731671     -1.564382     -0.292397
  H      -3.358787     -0.039911      0.528762
  H      -2.335744      0.117420      2.621967
  H      -2.074135     -1.276403      3.709856
  H      -3.724808     -0.721689      3.354876
  H      -1.430021     -2.507598      0.173457
  H      -1.016447     -0.916053      0.793999
  H      -0.820110     -3.388862      2.582106
  H      -0.040658     -1.828317      2.815475
  H       1.344014     -2.280671      0.729423
  H      -0.166681     -4.120305     -0.222415
  H       0.378642     -5.148344      1.100912
  H       1.904698     -5.732230     -0.616855
  H       1.939196     -4.107963     -1.303157
  H       3.569126     -3.327467      0.211186
  H       4.048836     -5.018379      0.081815
  H       2.646051     -5.521719      2.137221
  H       3.955672     -4.395635      2.483242
  H       1.458061     -3.867729      3.310719
  H       2.496685     -2.552506      2.766171
  H      -5.495445     -2.647874      5.922830
  H      -5.642236     -1.955765      4.296621
  H      -7.043824     -1.918315      5.397965
  H      -8.142865     -4.021254      6.147466
  H      -6.584961     -4.812349      6.510945
  H      -7.749581     -5.585207      5.404471
  H      -8.596121     -3.145607      3.916889
  H      -8.088475     -4.599408      3.077130
  H      -7.146816     -1.725718      2.590282
  H      -6.213303     -3.096243      2.002627
  H      -7.687736     -2.065750      0.315733
  H      -9.613874     -1.505409      1.882404
  H     -10.068264     -3.207389      1.837974
  H     -10.197542     -1.132344     -0.385445
  H     -11.395977     -2.337399      0.084617
  H     -10.610298     -3.296986     -1.925671
  H      -8.991136     -2.624964     -1.748280
  H     -10.098509     -4.899248     -0.022957
  H      -9.040100     -5.142722     -1.410769
  H      -7.139333     -4.242233     -0.304872
  H      -8.002493     -4.993659      1.037636
  H      -3.127197     -6.000410      7.926974
  H      -2.729938     -4.424503      7.230189
  H      -4.135063     -5.314916      6.620372
  H      -2.166471     -8.284627      5.307830
  H      -2.560479     -8.047530      7.017181
  H      -3.787981     -7.703084      5.773132
  H      -0.657704     -6.591363      7.381104
  H      -0.176196     -6.765391      5.697509
  H      -0.453332     -4.163905      7.284656
  H      -0.522497     -4.175858      5.515951
  H       1.698183     -5.224719      5.393001
  H       1.750955     -4.947143      8.438411
  H       1.727538     -6.474303      7.544332
  H       4.052865     -5.889440      8.265907
  H       3.917157     -5.956170      6.504293
  H       5.216032     -3.949515      7.158264
  H       3.908504     -3.411175      8.221256
  H       3.798018     -2.166955      6.076352
  H       3.753829     -3.683754      5.166664
  H       1.456420     -2.746587      5.382979
  H       1.611005     -2.716680      7.144513
  N      -3.024993     -2.825253      5.183694
  H      -3.322999     -1.856019      5.278750
  H      -2.450829     -3.077271      5.983592
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655498-z3xf/orca E -5893.662308127846
  N      -3.326447     -3.128095      2.046653
  C      -3.675825     -3.879113      0.830632
  C      -3.297305     -5.338043      0.961041
  N      -3.808947     -5.878469      2.234685
  C      -5.246118     -6.222559      2.178424
  C      -5.854308     -6.001724      3.555543
  N      -5.516338     -4.654475      4.030097
  Mo     -3.610480     -4.149161      3.784690
  N      -2.409220     -5.593441      4.602607
  C      -1.833546     -6.406764      3.535224
  C      -2.965928     -7.002610      2.704902
  H      -1.185242     -7.212738      3.914564
  H      -1.184928     -5.795499      2.878780
  H      -3.576417     -7.652521      3.345027
  H      -2.608275     -7.597507      1.843499
  H      -6.942975     -6.151830      3.481051
  H      -5.482553     -6.771458      4.258394
  H      -5.729145     -5.545813      1.461033
  H      -5.386737     -7.260196      1.822376
  H      -3.146848     -3.495836     -0.056569
  H      -4.756857     -3.786377      0.599964
  H      -2.201536     -5.418517      0.986323
  H      -3.665982     -5.933818      0.103966
  C      -3.705465     -1.063907      0.694605
  C      -2.785154     -1.777385      1.710118
  C      -2.715651     -0.866179      2.934540
  C      -1.360175     -1.916881      1.105397
  C      -0.337862     -2.558720      2.042557
  C       0.927427     -3.093106      1.362990
  C       0.673440     -4.301951      0.455847
  C       1.932326     -4.666842     -0.356643
  C       3.232740     -4.366970      0.419178
  C       3.005513     -4.514402      1.924476
  C       1.980193     -3.478541      2.426465
  C      -6.179678     -2.516249      5.076683
  C      -6.663305     -3.869262      4.551798
  C      -7.325534     -4.622564      5.721314
  C      -7.724555     -3.625210      3.442415
  C      -7.234841     -2.775103      2.269478
  C      -8.111012     -2.817009      1.008432
  C      -9.569676     -2.417897      1.257960
  C     -10.315996     -2.187190     -0.072025
  C      -9.803623     -3.114914     -1.195418
  C      -9.282756     -4.431035     -0.615022
  C      -8.059144     -4.185087      0.290458
  C      -3.105940     -5.424077      6.990238
  C      -2.242885     -6.166096      5.960992
  C      -2.713960     -7.639119      6.007372
  C      -0.749048     -6.120029      6.387823
  C      -0.131324     -4.721924      6.389326
  C       1.398248     -4.697214      6.323945
  C       2.071566     -5.425292      7.494884
  C       3.599813     -5.380554      7.394307
  C       4.118939     -3.944354      7.279210
  C       3.447584     -3.205516      6.117969
  C       1.922718     -3.257808      6.236178
  H      -4.733339     -1.021397      1.085007
  H      -3.729969     -1.555911     -0.286768
  H      -3.354317     -0.033667      0.537149
  H      -2.329348      0.117755      2.629853
  H      -2.068940     -1.278644      3.714539
  H      -3.719175     -0.720405      3.362260
  H      -1.429858     -2.503566      0.175304
  H      -1.012514     -0.914818      0.800332
  H      -0.821642     -3.392973      2.581694
  H      -0.037981     -1.835170      2.818786
  H       1.345246     -2.285706      0.731609
  H      -0.170879     -4.118124     -0.225524
  H       0.371533     -5.151702      1.094626
  H       1.895884     -5.734858     -0.624876
  H       1.934848     -4.108767     -1.306524
  H       3.566928     -3.336943      0.209837
  H       4.042186     -5.028685      0.075374
  H       2.638604     -5.534419      2.129720
  H       3.951169     -4.412744      2.478646
  H       1.454964     -3.880904      3.308140
  H       2.497009     -2.566763      2.767586
  H      -5.497230     -2.647464      5.924768
  H      -5.643220     -1.955310      4.298496
  H      -7.045647     -1.918740      5.398859
  H      -8.143199     -4.023335      6.148360
  H      -6.585022     -4.813899      6.511403
  H      -7.749023     -5.586359      5.403996
  H      -8.596157     -3.146007      3.918359
  H      -8.088965     -4.599344      3.078040
  H      -7.150664     -1.724537      2.592613
  H      -6.212359     -3.092201      2.005731
  H      -7.687812     -2.064597      0.317484
  H      -9.617633     -1.511811      1.883060
  H     -10.066587     -3.215090      1.835897
  H     -10.200568     -1.137210     -0.384477
  H     -11.394945     -2.347837      0.081567
  H     -10.601904     -3.299388     -1.930137
  H      -8.985372     -2.622478     -1.747327
  H     -10.089367     -4.904599     -0.030128
  H      -9.026993     -5.141358     -1.415973
  H      -7.131402     -4.238992     -0.303226
  H      -7.996197     -4.994169      1.036080
  H      -3.128252     -6.000577      7.926454
  H      -2.729675     -4.424722      7.230142
  H      -4.134884     -5.314355      6.619274
  H      -2.165805     -8.284685      5.307242
  H      -2.558761     -8.048249      7.016924
  H      -3.787187     -7.703871      5.773804
  H      -0.656954     -6.590601      7.380739
  H      -0.175670     -6.763521      5.696986
  H      -0.455630     -4.162653      7.284973
  H      -0.525125     -4.174265      5.516372
  H       1.696889     -5.219817      5.392294
  H       1.750711     -4.943996      8.437895
  H       1.728403     -6.470663      7.543024
  H       4.053710     -5.883746      8.263079
  H       3.916666     -5.949381      6.501567
  H       5.213802     -3.941667      7.156219
  H       3.906231     -3.405485      8.220171
  H       3.793228     -2.160236      6.075843
  H       3.749808     -3.676644      5.165497
  H       1.451485     -2.741883      5.384220
  H       1.607483     -2.713097      7.145613
  N      -3.026493     -2.826780      5.188356
  H      -3.324536     -1.857674      5.284435
  H      -2.452820     -3.079692      5.988396
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655498-z3xf/orca E -5893.662309407958
  N      -3.326267     -3.128185      2.045717
  C      -3.674789     -3.879761      0.829777
  C      -3.295487     -5.338433      0.960825
  N      -3.807295     -5.878709      2.234424
  C      -5.244247     -6.223436      2.177880
  C      -5.852934     -6.002480      3.554734
  N      -5.516021     -4.654713      4.028682
  Mo     -3.610343     -4.148781      3.783946
  N      -2.408913     -5.592225      4.602975
  C      -1.832287     -6.405557      3.536060
  C      -2.963918     -7.002266      2.705375
  H      -1.183621     -7.211012      3.915911
  H      -1.183781     -5.794272      2.879552
  H      -3.574341     -7.652375      3.345376
  H      -2.605514     -7.597246      1.844351
  H      -6.941458     -6.153481      3.479902
  H      -5.480867     -6.771684      4.257989
  H      -5.727433     -5.546947      1.460396
  H      -5.384402     -7.261174      1.821934
  H      -3.145736     -3.496519     -0.057408
  H      -4.755802     -3.787748      0.598736
  H      -2.199663     -5.418147      0.986623
  H      -3.663319     -5.934744      0.103755
  C      -3.705437     -1.063593      0.693984
  C      -2.785288     -1.777315      1.709445
  C      -2.716244     -0.866591      2.934290
  C      -1.360274     -1.916466      1.104886
  C      -0.337700     -2.558002      2.041937
  C       0.927285     -3.092656      1.362050
  C       0.672828     -4.301889      0.455579
  C       1.931336     -4.667444     -0.357198
  C       3.232107     -4.367230      0.417912
  C       3.005550     -4.513774      1.923403
  C       1.980441     -3.477659      2.425279
  C      -6.180970     -2.517110      5.075716
  C      -6.663555     -3.870304      4.550450
  C      -7.325507     -4.624397      5.719615
  C      -7.724887     -3.626289      3.441179
  C      -7.236271     -2.774343      2.269070
  C      -8.113170     -2.815828      1.008513
  C      -9.572334     -2.419392      1.259537
  C     -10.320122     -2.188353     -0.069610
  C      -9.806460     -3.113184     -1.194762
  C      -9.283062     -4.429359     -0.616830
  C      -8.059684     -4.182897      0.288881
  C      -3.106003     -5.421467      6.990618
  C      -2.242891     -6.164188      5.961809
  C      -2.714457     -7.636971      6.008777
  C      -0.749121     -6.118650      6.389038
  C      -0.129953     -4.721137      6.389475
  C       1.399662     -4.698158      6.325209
  C       2.071285     -5.425323      7.497729
  C       3.599674     -5.382522      7.398271
  C       4.120467     -3.947065      7.281480
  C       3.450870     -3.209169      6.118610
  C       1.925846     -3.259478      6.235727
  H      -4.733408     -1.021536      1.084162
  H      -3.729560     -1.555175     -0.287589
  H      -3.354502     -0.033210      0.537046
  H      -2.329936      0.117534      2.630261
  H      -2.069748     -1.279323      3.714373
  H      -3.719966     -0.721209      3.361673
  H      -1.429913     -2.503266      0.174793
  H      -1.012829     -0.914363      0.799729
  H      -0.821188     -3.392076      2.581584
  H      -0.037564     -1.834173      2.817839
  H       1.344886     -2.285538      0.730183
  H      -0.171722     -4.118235     -0.225588
  H       0.370964     -5.151252      1.094882
  H       1.894641     -5.735616     -0.624742
  H       1.933543     -4.110006     -1.307444
  H       3.566302     -3.337368      0.207807
  H       4.041359     -5.029201      0.074144
  H       2.638828     -5.533690      2.129475
  H       3.951465     -4.411735      2.477059
  H       1.455575     -3.879593      3.307344
  H       2.497374     -2.565736      2.765790
  H      -5.498392     -2.648106      5.923727
  H      -5.644944     -1.955534      4.297715
  H      -7.047396     -1.920355      5.398056
  H      -8.143134     -4.025525      6.147244
  H      -6.584869     -4.816268      6.509434
  H      -7.748972     -5.587967      5.401643
  H      -8.596907     -3.148338      3.917610
  H      -8.088566     -4.600379      3.075877
  H      -7.153317     -1.724038      2.593406
  H      -6.213546     -3.090015      2.004620
  H      -7.691742     -2.061912      0.318133
  H      -9.621346     -1.514150      1.885782
  H     -10.067442     -3.218073      1.836941
  H     -10.207457     -1.137635     -0.380582
  H     -11.398572     -2.351791      0.084493
  H     -10.604663     -3.297826     -1.929517
  H      -8.989319     -2.618287     -1.746135
  H     -10.088706     -4.905534     -0.032730
  H      -9.026146     -5.137730     -1.419143
  H      -7.131832     -4.234741     -0.304836
  H      -7.995502     -4.992816      1.033486
  H      -3.129119     -5.997821      7.926906
  H      -2.729119     -4.422397      7.230659
  H      -4.134661     -5.311157      6.619135
  H      -2.166720     -8.283018      5.308797
  H      -2.559277     -8.045809      7.018445
  H      -3.787745     -7.701297      5.775379
  H      -0.657742     -6.588446      7.382395
  H      -0.175926     -6.763280      5.699075
  H      -0.454262     -4.160519      7.284280
  H      -0.522516     -4.174102      5.515610
  H       1.698439     -5.222443      5.394567
  H       1.750298     -4.942317      8.439812
  H       1.726852     -6.470215      7.547155
  H       4.052390     -5.884940      8.268104
  H       3.916545     -5.953037      6.506621
  H       5.215435     -3.945779      7.159377
  H       3.907635     -3.406578      8.221473
  H       3.797839     -2.164384      6.075181
  H       3.753246     -3.682045      5.167061
  H       1.455826     -2.744302      5.382658
  H       1.610580     -2.713041      7.144107
  N      -3.027712     -2.825585      5.187539
  H      -3.325297     -1.856177      5.282350
  H      -2.454620     -3.077771      5.988213
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655498-z3xf/orca E -4776.430184336182
  N      -3.325790     -3.127758      2.045233
  C      -3.675083     -3.879096      0.829371
  C      -3.296099     -5.337884      0.960062
  N      -3.807626     -5.878241      2.233708
  C      -5.244685     -6.222477      2.177712
  C      -5.852790     -6.001338      3.554780
  N      -5.515616     -4.653468      4.028314
  Mo     -3.609813     -4.148333      3.783438
  N      -2.409150     -5.592480      4.602292
  C      -1.832700     -6.405679      3.535170
  C      -2.964390     -7.002042      2.704349
  H      -1.184032     -7.211278      3.914743
  H      -1.184264     -5.794374      2.878632
  H      -3.574895     -7.652347      3.344088
  H      -2.605986     -7.596812      1.843186
  H      -6.941349     -6.152366      3.480343
  H      -5.480449     -6.770450      4.257979
  H      -5.727968     -5.545689      1.460580
  H      -5.385391     -7.260120      1.821703
  H      -3.146403     -3.495877     -0.058058
  H      -4.756197     -3.786792      0.598959
  H      -2.200287     -5.417797      0.985570
  H      -3.664220     -5.933970      0.102956
  C      -3.704420     -1.063077      0.693594
  C      -2.784534     -1.776940      1.709143
  C      -2.715623     -0.866391      2.934130
  C      -1.359418     -1.916033      1.104851
  C      -0.336918     -2.557538      2.042005
  C       0.928345     -3.091891      1.362388
  C       0.674348     -4.300607      0.455124
  C       1.933276     -4.665862     -0.357152
  C       3.233656     -4.365954      0.418745
  C       3.006386     -4.513254      1.924062
  C       1.980951     -3.477469      2.425969
  C      -6.179874     -2.515278      5.074423
  C      -6.662869     -3.868715      4.550148
  C      -7.324453     -4.622117      5.719934
  C      -7.724616     -3.625126      3.441200
  C      -7.236409     -2.774401      2.267981
  C      -8.114280     -2.817067      1.008125
  C      -9.573123     -2.419716      1.259726
  C     -10.321962     -2.190264     -0.069146
  C      -9.808766     -3.115961     -1.193759
  C      -9.285554     -4.431852     -0.615047
  C      -8.062020     -4.185155      0.290461
  C      -3.106171     -5.421786      6.989974
  C      -2.243169     -6.164586      5.961070
  C      -2.714813     -7.637302      6.007823
  C      -0.749416     -6.119218      6.388350
  C      -0.130015     -4.721792      6.389034
  C       1.399613     -4.699038      6.325357
  C       2.070686     -5.426179      7.498235
  C       3.599137     -5.383584      7.399445
  C       4.120101     -3.948176      7.282708
  C       3.451097     -3.210357      6.119435
  C       1.926016     -3.260443      6.235928
  H      -4.732465     -1.021090      1.083590
  H      -3.728339     -1.554559     -0.288039
  H      -3.353435     -0.032681      0.536850
  H      -2.328873      0.117649      2.630403
  H      -2.069570     -1.279403      3.714448
  H      -3.719501     -0.720800      3.361093
  H      -1.428930     -2.502823      0.174712
  H      -1.011945     -0.913914      0.799784
  H      -0.820353     -3.391764      2.581467
  H      -0.037068     -1.833754      2.818079
  H       1.346271     -2.284443      0.731161
  H      -0.169789     -4.116482     -0.226443
  H       0.372046     -5.150280      1.093800
  H       1.896708     -5.733938     -0.625086
  H       1.935974     -4.108104     -1.307206
  H       3.567899     -3.335977      0.209293
  H       4.043113     -5.027717      0.075053
  H       2.639669     -5.533303      2.129478
  H       3.952035     -4.411396      2.478203
  H       1.455626     -3.879956      3.307515
  H       2.497628     -2.565717      2.767312
  H      -5.496993     -2.645922      5.922262
  H      -5.643986     -1.954299      4.295910
  H      -7.046085     -1.918172      5.396682
  H      -8.141753     -4.022874      6.147676
  H      -6.583531     -4.813878      6.509505
  H      -7.748256     -5.585707      5.402486
  H      -8.596070     -3.146258      3.917759
  H      -8.089164     -4.599304      3.076958
  H      -7.153178     -1.723767      2.591189
  H      -6.213930     -3.090565      2.003230
  H      -7.693159     -2.064292      0.316319
  H      -9.621319     -1.513622      1.884803
  H     -10.068015     -3.217445      1.838623
  H     -10.210160     -1.139792     -0.381253
  H     -11.400208     -2.354171      0.085900
  H     -10.607204     -3.300954     -1.928173
  H      -8.991685     -2.621619     -1.745737
  H     -10.091256     -4.907546     -0.030633
  H      -9.028847     -5.140744     -1.416973
  H      -7.134052     -4.238724     -0.302939
  H      -7.998709     -4.994002      1.036302
  H      -3.129634     -5.998342      7.926124
  H      -2.728845     -4.422939      7.230301
  H      -4.134719     -5.310990      6.618352
  H      -2.167329     -8.283215      5.307523
  H      -2.559411     -8.046408      7.017350
  H      -3.788166     -7.701439      5.774660
  H      -0.658245     -6.589137      7.381676
  H      -0.176139     -6.763861      5.698448
  H      -0.454537     -4.161148      7.283752
  H      -0.522200     -4.174706      5.515038
  H       1.698693     -5.223462      5.394890
  H       1.749370     -4.943037      8.440138
  H       1.726086     -6.471018      7.547643
  H       4.051454     -5.885934      8.269523
  H       3.916315     -5.954247      6.508001
  H       5.215129     -3.946993      7.161111
  H       3.906889     -3.407553      8.222534
  H       3.798250     -2.165633      6.075996
  H       3.753806     -3.683403      5.168073
  H       1.456391     -2.745320      5.382617
  H       1.610485     -2.713851      7.144124
  N      -3.026901     -2.825677      5.187443
  H      -3.323799     -1.856027      5.281991
  H      -2.454361     -3.078099      5.988441
