110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5877.970976985758
  N      -3.641268     -3.721590      1.936623
  C      -3.518814     -4.834144      1.035510
  C      -2.850487     -6.035971      1.724410
  N      -3.561339     -6.305067      2.966593
  C      -4.813360     -7.016479      2.713170
  C      -5.818192     -6.626234      3.796479
  N      -5.876784     -5.188396      3.869975
  Mo     -4.051437     -4.374478      3.878446
  N      -2.948403     -5.191099      5.396410
  C      -1.975585     -6.071637      4.813550
  C      -2.726490     -7.050962      3.905540
  H      -1.406288     -6.655539      5.544044
  H      -1.227668     -5.519358      4.212452
  H      -3.377061     -7.646828      4.549762
  H      -2.039584     -7.727804      3.377034
  H      -6.777938     -7.100579      3.575958
  H      -5.462848     -7.041409      4.758427
  H      -5.211270     -6.686683      1.753568
  H      -4.652008     -8.103585      2.674215
  H      -2.953389     -4.608749      0.127259
  H      -4.525435     -5.133803      0.710875
  H      -1.818952     -5.767622      1.969931
  H      -2.835523     -6.921186      1.068076
  C       1.199419     -1.758661      2.696077
  N      -0.071886     -1.085293      2.885165
  C      -0.980649     -1.789325      3.781395
  C      -1.705671     -2.959391      3.113541
  C      -2.624420     -2.681846      1.887418
  C      -1.732205     -2.579598      0.628476
  C      -2.454401     -2.141121     -0.646328
  C      -3.199275     -0.831323     -0.427042
  C      -4.137387     -0.989184      0.761452
  C      -3.336288     -1.318158      2.016473
  C     -10.431984     -5.877338      6.116795
  N      -9.171078     -6.444995      5.681409
  C      -8.001821     -5.709240      6.141557
  C      -7.728382     -4.414441      5.370189
  C      -7.186629     -4.552208      3.912393
  C      -8.296656     -5.239874      3.083824
  C      -8.022385     -5.298781      1.581171
  C      -7.422167     -3.986054      1.065807
  C      -7.737073     -2.852392      2.029895
  C      -7.010512     -3.113836      3.346268
  C      -3.558965     -0.709695      8.512085
  N      -2.993152     -1.627906      7.535787
  C      -2.222198     -2.713449      8.139180
  C      -1.891374     -3.774856      7.088181
  C      -2.914290     -4.939355      6.824895
  C      -2.467896     -6.170467      7.652322
  C      -2.697407     -6.011377      9.154712
  C      -4.155925     -5.668731      9.495326
  C      -4.996008     -5.563570      8.226975
  C      -4.370378     -4.593425      7.228447
  H       1.729506     -1.953729      3.641614
  H       1.831359     -1.143420      2.058084
  H       1.028970     -2.711213      2.197025
  H       0.104473     -0.154206      3.250699
  H      -0.432702     -2.184111      4.659667
  H      -1.716289     -1.069479      4.149140
  H      -0.962507     -3.704009      2.816648
  H      -2.394399     -3.413561      3.862681
  H      -1.208241     -3.523624      0.452319
  H      -0.976464     -1.829155      0.866576
  H      -1.717987     -2.028079     -1.447365
  H      -3.175940     -2.896453     -0.963049
  H      -3.761219     -0.566410     -1.325714
  H      -2.484728     -0.029408     -0.224280
  H      -4.706859     -0.069795      0.918667
  H      -4.840751     -1.802449      0.572552
  H      -4.017846     -1.361321      2.865639
  H      -2.596097     -0.533620      2.176819
  H     -10.493299     -5.744578      7.208928
  H     -10.568804     -4.904859      5.646749
  H     -11.241496     -6.530529      5.795655
  H      -9.108845     -7.399865      6.020793
  H      -8.108018     -5.443855      7.210741
  H      -7.134284     -6.360710      6.047422
  H      -6.988313     -3.858407      5.950983
  H      -8.643284     -3.820194      5.341936
  H      -8.510364     -6.233924      3.470662
  H      -9.204259     -4.658079      3.249819
  H      -8.969957     -5.502731      1.074719
  H      -7.351465     -6.127552      1.352042
  H      -7.794834     -3.762657      0.063565
  H      -6.335366     -4.068964      1.015513
  H      -8.816404     -2.768448      2.176511
  H      -7.387318     -1.903090      1.618117
  H      -5.931746     -3.018327      3.159879
  H      -7.321767     -2.366530      4.079790
  H      -4.282716     -1.250340      9.122317
  H      -4.075346      0.091059      7.985296
  H      -2.806218     -0.267792      9.178193
  H      -2.375245     -1.108030      6.916232
  H      -2.816602     -3.133861      8.950570
  H      -1.286138     -2.334358      8.583430
  H      -1.756670     -3.257756      6.133697
  H      -0.929738     -4.226374      7.341737
  H      -1.401579     -6.357924      7.506258
  H      -3.008432     -7.046510      7.289419
  H      -2.408145     -6.946774      9.639403
  H      -2.027749     -5.237877      9.533391
  H      -4.582791     -6.428576     10.152737
  H      -4.203628     -4.717927     10.031232
  H      -5.997322     -5.210041      8.482252
  H      -5.107179     -6.549920      7.775363
  H      -4.434240     -3.592007      7.647123
  H      -4.939277     -4.624841      6.293310
  N      -4.833081     -2.943739      5.249182
  N      -5.292527     -2.102760      6.054892
  H      -4.964097     -1.155344      5.837604
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.006641990177
  N      -3.637026     -3.720929      1.908915
  C      -3.503586     -4.854382      1.019332
  C      -2.846920     -6.045075      1.734369
  N      -3.582063     -6.294965      2.980320
  C      -4.844237     -7.010533      2.722764
  C      -5.859403     -6.595379      3.787072
  N      -5.915400     -5.144964      3.828838
  Mo     -4.089568     -4.334324      3.853313
  N      -2.999881     -5.146418      5.400866
  C      -2.014829     -6.040296      4.833624
  C      -2.754657     -7.032910      3.943181
  H      -1.452866     -6.616566      5.580658
  H      -1.257239     -5.497896      4.233298
  H      -3.413470     -7.619883      4.592298
  H      -2.064201     -7.721188      3.428734
  H      -6.821686     -7.070442      3.562590
  H      -5.520492     -6.995605      4.763517
  H      -5.230914     -6.696035      1.749562
  H      -4.684937     -8.101036      2.704397
  H      -2.922715     -4.641543      0.114298
  H      -4.507790     -5.158273      0.680113
  H      -1.815778     -5.774396      1.992431
  H      -2.823035     -6.944238      1.092327
  C       1.223868     -1.709975      2.795918
  N      -0.060099     -1.041103      2.952879
  C      -1.000152     -1.763349      3.802465
  C      -1.709504     -2.929849      3.108090
  C      -2.610347     -2.673289      1.860894
  C      -1.705857     -2.597080      0.608277
  C      -2.418730     -2.179657     -0.682928
  C      -3.168593     -0.862501     -0.493092
  C      -4.118309     -0.998811      0.693940
  C      -3.328345     -1.307158      1.964940
  C     -10.448649     -5.853247      6.175144
  N      -9.174123     -6.409297      5.748276
  C      -8.017591     -5.607950      6.143896
  C      -7.781848     -4.342120      5.306321
  C      -7.245263     -4.512513      3.842608
  C      -8.321764     -5.256256      3.013653
  C      -8.033573     -5.339010      1.510617
  C      -7.482289     -4.010813      0.966230
  C      -7.853466     -2.869511      1.908617
  C      -7.123461     -3.071849      3.237148
  C      -3.578612     -0.784425      8.627662
  N      -2.985247     -1.662896      7.632476
  C      -2.185685     -2.749926      8.198552
  C      -1.880264     -3.769964      7.102954
  C      -2.916815     -4.929955      6.857827
  C      -2.421496     -6.192820      7.613788
  C      -2.555694     -6.098934      9.136697
  C      -3.990943     -5.778803      9.589637
  C      -4.909923     -5.626672      8.382005
  C      -4.353413     -4.614127      7.379784
  H       1.721988     -1.927900      3.759034
  H       1.883181     -1.078917      2.193296
  H       1.077970     -2.656598      2.266582
  H       0.094480     -0.115650      3.348895
  H      -0.481985     -2.169967      4.696386
  H      -1.750521     -1.046343      4.155474
  H      -0.961908     -3.684330      2.832317
  H      -2.410613     -3.368681      3.849238
  H      -1.179126     -3.549285      0.455431
  H      -0.947599     -1.841904      0.842407
  H      -1.673329     -2.082809     -1.483464
  H      -3.141373     -2.944049     -0.993726
  H      -3.724780     -0.612160     -1.405184
  H      -2.452849     -0.052346     -0.298682
  H      -4.694173     -0.075136      0.831912
  H      -4.823477     -1.820134      0.510702
  H      -4.020164     -1.339622      2.814699
  H      -2.587752     -0.515535      2.124276
  H     -10.496564     -5.654519      7.262925
  H     -10.629250     -4.910286      5.650040
  H     -11.248985     -6.549998      5.909606
  H      -9.074258     -7.342878      6.143555
  H      -8.116205     -5.287194      7.201842
  H      -7.129618     -6.243225      6.073744
  H      -7.045475     -3.740298      5.863132
  H      -8.713988     -3.766259      5.261237
  H      -8.507241     -6.249864      3.425157
  H      -9.253613     -4.699966      3.158556
  H      -8.972387     -5.590720      1.000378
  H      -7.328778     -6.152196      1.303431
  H      -7.857951     -3.824513     -0.047217
  H      -6.387278     -4.047624      0.921118
  H      -8.941940     -2.827900      2.047632
  H      -7.541669     -1.910036      1.477882
  H      -6.053762     -2.925953      3.046430
  H      -7.465132     -2.321799      3.958619
  H      -4.299950     -1.372716      9.208850
  H      -4.118105      0.019995      8.118754
  H      -2.845174     -0.335764      9.320916
  H      -2.376187     -1.118706      7.015688
  H      -2.755826     -3.208669      9.013529
  H      -1.243117     -2.368334      8.638000
  H      -1.787690     -3.215579      6.161811
  H      -0.901880     -4.228103      7.296642
  H      -1.361085     -6.368876      7.395876
  H      -2.981720     -7.060886      7.245542
  H      -2.230189     -7.054995      9.563695
  H      -1.860906     -5.335381      9.504502
  H      -4.373210     -6.569370     10.246403
  H      -4.006030     -4.846886     10.168660
  H      -5.897668     -5.287353      8.715950
  H      -5.050461     -6.600641      7.897351
  H      -4.394685     -3.626943      7.840178
  H      -4.989601     -4.615266      6.496859
  N      -4.835466     -2.844555      5.082545
  N      -5.305636     -1.973362      5.816074
  H      -4.955842     -1.034007      5.559758
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.032619909082
  N      -3.634098     -3.718037      1.917505
  C      -3.501280     -4.854903      1.013274
  C      -2.843857     -6.049291      1.715673
  N      -3.584267     -6.309625      2.971259
  C      -4.857409     -7.027480      2.710943
  C      -5.867077     -6.612960      3.776803
  N      -5.920747     -5.150546      3.820292
  Mo     -4.098405     -4.333002      3.854604
  N      -3.008192     -5.153461      5.394727
  C      -2.016409     -6.064944      4.824283
  C      -2.751909     -7.057912      3.939785
  H      -1.454316     -6.640601      5.571624
  H      -1.256040     -5.525823      4.222910
  H      -3.414569     -7.647304      4.587735
  H      -2.063429     -7.748929      3.420890
  H      -6.833181     -7.084484      3.550755
  H      -5.533110     -7.018040      4.754316
  H      -5.243938     -6.708902      1.735251
  H      -4.697222     -8.119960      2.688124
  H      -2.920113     -4.631851      0.107628
  H      -4.507492     -5.156299      0.667872
  H      -1.810210     -5.780527      1.977879
  H      -2.818975     -6.948831      1.069670
  C       1.251000     -1.698522      2.795910
  N      -0.033008     -1.022228      2.961060
  C      -0.975332     -1.750410      3.810104
  C      -1.687765     -2.912862      3.111786
  C      -2.598650     -2.658940      1.870541
  C      -1.710657     -2.591584      0.606820
  C      -2.440683     -2.170305     -0.677440
  C      -3.185014     -0.845461     -0.477628
  C      -4.120272     -0.974438      0.726423
  C      -3.315694     -1.290163      1.989812
  C     -10.454680     -5.877131      6.185498
  N      -9.177232     -6.435169      5.754966
  C      -8.019953     -5.619249      6.144464
  C      -7.798581     -4.354090      5.299925
  C      -7.267755     -4.516394      3.833236
  C      -8.324474     -5.280260      2.995633
  C      -8.030822     -5.355613      1.489954
  C      -7.505636     -4.011972      0.944367
  C      -7.905840     -2.878348      1.891899
  C      -7.174287     -3.065285      3.225579
  C      -3.550122     -0.788942      8.643554
  N      -2.940455     -1.664035      7.654094
  C      -2.156585     -2.764289      8.219200
  C      -1.859152     -3.783756      7.117422
  C      -2.916793     -4.927422      6.870378
  C      -2.436365     -6.193916      7.633068
  C      -2.567656     -6.085334      9.158094
  C      -4.002347     -5.740750      9.614033
  C      -4.922857     -5.582908      8.405118
  C      -4.353889     -4.583748      7.392377
  H       1.752522     -1.931244      3.758918
  H       1.919155     -1.066413      2.195547
  H       1.102888     -2.644436      2.255216
  H       0.122812     -0.098485      3.366110
  H      -0.458867     -2.166197      4.703727
  H      -1.727074     -1.033353      4.170396
  H      -0.943402     -3.675446      2.832397
  H      -2.384457     -3.348804      3.861516
  H      -1.187629     -3.550674      0.451781
  H      -0.941233     -1.838155      0.832709
  H      -1.704340     -2.079819     -1.492277
  H      -3.174060     -2.935107     -0.979116
  H      -3.753812     -0.590696     -1.385952
  H      -2.459396     -0.034589     -0.294305
  H      -4.694880     -0.046632      0.874226
  H      -4.834963     -1.794792      0.549120
  H      -3.996821     -1.324584      2.855683
  H      -2.567374     -0.498081      2.146573
  H     -10.500108     -5.668419      7.276305
  H     -10.645342     -4.933075      5.655136
  H     -11.261670     -6.577233      5.928989
  H      -9.074418     -7.368717      6.155661
  H      -8.114962     -5.291149      7.203892
  H      -7.123426     -6.251586      6.077381
  H      -7.064455     -3.738838      5.852367
  H      -8.740336     -3.783534      5.256295
  H      -8.496749     -6.279946      3.408982
  H      -9.269981     -4.739012      3.140755
  H      -8.966201     -5.627001      0.975361
  H      -7.308488     -6.159661      1.281958
  H      -7.882924     -3.832728     -0.074005
  H      -6.405367     -4.025826      0.898387
  H      -9.000560     -2.861647      2.027291
  H      -7.615784     -1.905961      1.463956
  H      -6.110775     -2.884476      3.032787
  H      -7.529213     -2.325597      3.955451
  H      -4.294694     -1.383234      9.199340
  H      -4.079277      0.026208      8.130399
  H      -2.834269     -0.343811      9.366877
  H      -2.315889     -1.124413      7.047082
  H      -2.740645     -3.224911      9.029638
  H      -1.211104     -2.398022      8.675979
  H      -1.751963     -3.225510      6.177926
  H      -0.884842     -4.262322      7.311584
  H      -1.375786     -6.386946      7.415862
  H      -3.010150     -7.061530      7.269546
  H      -2.251019     -7.044663      9.593863
  H      -1.857857     -5.325961      9.520326
  H      -4.394378     -6.522627     10.282539
  H      -4.003741     -4.800639     10.188630
  H      -5.910151     -5.226769      8.737538
  H      -5.078367     -6.563366      7.927159
  H      -4.379847     -3.586344      7.842922
  H      -4.996675     -4.575325      6.511428
  N      -4.766953     -2.853317      4.965134
  N      -5.240786     -1.978273      5.663917
  H      -4.887546     -1.033199      5.396381
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.051145612643
  N      -3.629743     -3.718057      1.935361
  C      -3.493695     -4.856390      1.022508
  C      -2.838621     -6.055881      1.713208
  N      -3.584855     -6.328153      2.969717
  C      -4.862109     -7.046352      2.703868
  C      -5.871163     -6.632221      3.767938
  N      -5.925269     -5.163365      3.812303
  Mo     -4.110478     -4.336206      3.861031
  N      -3.023200     -5.164475      5.390032
  C      -2.024614     -6.085214      4.824028
  C      -2.752717     -7.081916      3.942857
  H      -1.463926     -6.654876      5.577599
  H      -1.262377     -5.546689      4.225049
  H      -3.420387     -7.673451      4.585129
  H      -2.064369     -7.773017      3.422989
  H      -6.838290     -7.099854      3.538878
  H      -5.544908     -7.038631      4.747023
  H      -5.243484     -6.725148      1.725827
  H      -4.699788     -8.138911      2.677960
  H      -2.911161     -4.622690      0.119883
  H      -4.499100     -5.153917      0.669537
  H      -1.805411     -5.789690      1.983311
  H      -2.810755     -6.953754      1.064290
  C       1.260023     -1.675115      2.796843
  N      -0.023250     -0.997580      2.967064
  C      -0.961545     -1.730697      3.820389
  C      -1.671303     -2.895299      3.124018
  C      -2.592509     -2.648273      1.888644
  C      -1.721387     -2.587061      0.615332
  C      -2.469027     -2.168139     -0.660663
  C      -3.213216     -0.842099     -0.454035
  C      -4.133010     -0.966017      0.763860
  C      -3.314039     -1.282402      2.018006
  C     -10.447894     -5.856003      6.197388
  N      -9.176815     -6.427160      5.761708
  C      -8.012873     -5.611544      6.142157
  C      -7.796950     -4.353001      5.288720
  C      -7.277351     -4.520132      3.823148
  C      -8.328060     -5.289860      2.985403
  C      -8.031853     -5.368625      1.479691
  C      -7.509428     -4.024570      0.927659
  C      -7.914650     -2.889262      1.872380
  C      -7.185111     -3.069655      3.208999
  C      -3.534531     -0.791033      8.659629
  N      -2.922686     -1.659135      7.665861
  C      -2.147829     -2.769781      8.222485
  C      -1.863262     -3.792764      7.118115
  C      -2.929801     -4.928897      6.872411
  C      -2.446662     -6.194692      7.630860
  C      -2.568596     -6.080836      9.157252
  C      -4.002766     -5.732555      9.621381
  C      -4.929898     -5.575950      8.416015
  C      -4.365421     -4.579827      7.396832
  H       1.765260     -1.914230      3.757882
  H       1.930852     -1.043920      2.196120
  H       1.111779     -2.620375      2.252092
  H       0.131702     -0.074735      3.375158
  H      -0.444239     -2.147317      4.713920
  H      -1.714991     -1.016361      4.185130
  H      -0.929122     -3.662144      2.844534
  H      -2.360658     -3.328364      3.884130
  H      -1.198948     -3.547688      0.460059
  H      -0.946366     -1.833260      0.830197
  H      -1.744267     -2.081340     -1.487559
  H      -3.206720     -2.935011     -0.951101
  H      -3.793645     -0.588367     -1.356596
  H      -2.484227     -0.029204     -0.283731
  H      -4.708992     -0.038698      0.917989
  H      -4.851340     -1.786861      0.595163
  H      -3.982048     -1.319728      2.895563
  H      -2.564263     -0.488598      2.169934
  H     -10.486051     -5.637429      7.287968
  H     -10.638852     -4.912642      5.662991
  H     -11.265365     -6.550137      5.952169
  H      -9.079386     -7.359036      6.167917
  H      -8.098379     -5.276091      7.200778
  H      -7.117346     -6.247974      6.077059
  H      -7.059281     -3.731094      5.829822
  H      -8.739014     -3.779282      5.248101
  H      -8.503495     -6.288502      3.402772
  H      -9.275627     -4.748905      3.130624
  H      -8.966612     -5.645202      0.964521
  H      -7.308239     -6.173793      1.273867
  H      -7.884865     -3.850297     -0.093249
  H      -6.407712     -4.036339      0.880530
  H      -9.011179     -2.875707      2.004425
  H      -7.628696     -1.914712      1.443550
  H      -6.123090     -2.878304      3.014779
  H      -7.538505     -2.331260      3.941980
  H      -4.290729     -1.386563      9.201337
  H      -4.058537      0.033059      8.152559
  H      -2.827171     -0.353497      9.398845
  H      -2.294423     -1.121537      7.061757
  H      -2.736252     -3.227200      9.033239
  H      -1.197536     -2.417321      8.683303
  H      -1.751383     -3.234580      6.178358
  H      -0.891824     -4.281346      7.309784
  H      -1.387109     -6.390267      7.406734
  H      -3.023060     -7.064386      7.271622
  H      -2.248048     -7.039124      9.595020
  H      -1.854312     -5.321176      9.514019
  H      -4.390737     -6.511709     10.297157
  H      -4.000428     -4.789656     10.193961
  H      -5.917597     -5.218522      8.750182
  H      -5.089008     -6.559560      7.942712
  H      -4.387545     -3.577083      7.839214
  H      -5.016747     -4.567982      6.519614
  N      -4.705211     -2.879158      4.843391
  N      -5.188516     -1.985814      5.519679
  H      -4.835210     -1.040974      5.247481
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.060854978133
  N      -3.613865     -3.718132      1.963104
  C      -3.477274     -4.851948      1.040584
  C      -2.832792     -6.064993      1.713061
  N      -3.586211     -6.355736      2.962186
  C      -4.865996     -7.065184      2.685459
  C      -5.876101     -6.650410      3.747322
  N      -5.929385     -5.180269      3.799047
  Mo     -4.120668     -4.347194      3.870331
  N      -3.038268     -5.190350      5.382718
  C      -2.038077     -6.117080      4.819649
  C      -2.760104     -7.115764      3.936526
  H      -1.479745     -6.679791      5.578688
  H      -1.273507     -5.578694      4.224434
  H      -3.433622     -7.710409      4.569587
  H      -2.072129     -7.804756      3.413841
  H      -6.846181     -7.107964      3.511973
  H      -5.561497     -7.062777      4.726821
  H      -5.237832     -6.737230      1.705895
  H      -4.706139     -8.157885      2.653483
  H      -2.891829     -4.605021      0.144117
  H      -4.481761     -5.138218      0.676659
  H      -1.800313     -5.808611      1.995754
  H      -2.804361     -6.955858      1.055211
  C       1.269722     -1.652064      2.785333
  N      -0.009457     -0.972850      2.969240
  C      -0.937565     -1.708362      3.834198
  C      -1.646453     -2.877546      3.145306
  C      -2.584414     -2.635071      1.920628
  C      -1.735428     -2.569385      0.634696
  C      -2.507516     -2.153408     -0.627159
  C      -3.260388     -0.835029     -0.407320
  C      -4.158878     -0.962288      0.825756
  C      -3.319891     -1.278954      2.065262
  C     -10.435050     -5.834474      6.202191
  N      -9.171237     -6.418584      5.764449
  C      -8.000673     -5.607142      6.136278
  C      -7.790110     -4.355388      5.274926
  C      -7.282380     -4.529095      3.810965
  C      -8.326238     -5.310269      2.978725
  C      -8.028101     -5.397376      1.474169
  C      -7.512492     -4.055579      0.909880
  C      -7.922190     -2.916161      1.845364
  C      -7.193676     -3.084862      3.183383
  C      -3.493136     -0.800318      8.678040
  N      -2.885156     -1.655874      7.672591
  C      -2.127780     -2.784675      8.213116
  C      -1.864044     -3.813385      7.107336
  C      -2.944994     -4.935303      6.863902
  C      -2.473519     -6.196511      7.634105
  C      -2.591359     -6.057713      9.158964
  C      -4.022008     -5.687429      9.619869
  C      -4.948465     -5.539296      8.413119
  C      -4.375443     -4.564922      7.378826
  H       1.784388     -1.897276      3.739800
  H       1.938000     -1.023037      2.179698
  H       1.115477     -2.595166      2.238715
  H       0.150230     -0.050647      3.376573
  H      -0.414232     -2.122141      4.725472
  H      -1.690355     -0.997343      4.206187
  H      -0.908549     -3.647808      2.863676
  H      -2.323074     -3.310458      3.919399
  H      -1.208346     -3.525951      0.473344
  H      -0.959317     -1.812709      0.837552
  H      -1.799750     -2.062181     -1.467902
  H      -3.243339     -2.926024     -0.905976
  H      -3.856005     -0.583996     -1.300355
  H      -2.534744     -0.016268     -0.251083
  H      -4.740042     -0.040064      0.989505
  H      -4.877231     -1.785776      0.667218
  H      -3.969232     -1.325360      2.954531
  H      -2.575289     -0.479541      2.212474
  H     -10.466965     -5.605870      7.290850
  H     -10.623923     -4.893639      5.663022
  H     -11.260911     -6.522065      5.967256
  H      -9.081817     -7.348483      6.176107
  H      -8.076239     -5.266661      7.193797
  H      -7.107803     -6.247379      6.073314
  H      -7.051339     -3.724509      5.802313
  H      -8.731255     -3.779719      5.238445
  H      -8.504034     -6.305265      3.403857
  H      -9.275758     -4.771717      3.122834
  H      -8.960845     -5.684019      0.961023
  H      -7.302481     -6.201597      1.272823
  H      -7.886714     -3.892150     -0.112987
  H      -6.410551     -4.062567      0.860285
  H      -9.018844     -2.905272      1.974924
  H      -7.642274     -1.942179      1.411749
  H      -6.134870     -2.882174      2.986892
  H      -7.544667     -2.344251      3.914664
  H      -4.264399     -1.392528      9.201208
  H      -4.004063      0.040067      8.184691
  H      -2.790680     -0.385153      9.434695
  H      -2.254645     -1.117835      7.073385
  H      -2.723426     -3.233474      9.023457
  H      -1.169941     -2.458012      8.677148
  H      -1.741819     -3.259750      6.166065
  H      -0.900498     -4.315891      7.300683
  H      -1.417123     -6.406302      7.410839
  H      -3.057432     -7.066477      7.288025
  H      -2.277248     -7.010769      9.612258
  H      -1.868463     -5.301048      9.503844
  H      -4.415183     -6.450607     10.310148
  H      -4.009751     -4.736046     10.177863
  H      -5.934553     -5.170131      8.738821
  H      -5.115608     -6.529050      7.956860
  H      -4.386922     -3.552009      7.799265
  H      -5.031252     -4.552355      6.502629
  N      -4.651817     -2.892543      4.750328
  N      -5.135704     -1.970929      5.413620
  H      -4.776226     -1.038435      5.128920
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.067108669188
  N      -3.585922     -3.727596      1.989383
  C      -3.444073     -4.852062      1.057787
  C      -2.815242     -6.078918      1.716066
  N      -3.582064     -6.389933      2.949945
  C      -4.860741     -7.088760      2.654225
  C      -5.879357     -6.674524      3.708085
  N      -5.934855     -5.205897      3.771621
  Mo     -4.131489     -4.368784      3.873594
  N      -3.060011     -5.224145      5.376879
  C      -2.056232     -6.150662      4.821785
  C      -2.767327     -7.151454      3.930234
  H      -1.503362     -6.705706      5.590008
  H      -1.286776     -5.611509      4.234021
  H      -3.447794     -7.750096      4.551340
  H      -2.074365     -7.836379      3.409415
  H      -6.850093     -7.123062      3.461659
  H      -5.579171     -7.095474      4.687847
  H      -5.217480     -6.754782      1.671360
  H      -4.704442     -8.181726      2.617850
  H      -2.850286     -4.593038      0.171075
  H      -4.445447     -5.126393      0.677173
  H      -1.785383     -5.833856      2.017365
  H      -2.782671     -6.960102      1.046264
  C       1.273761     -1.633342      2.766705
  N       0.000301     -0.950829      2.967202
  C      -0.916097     -1.684422      3.847605
  C      -1.623468     -2.861873      3.171496
  C      -2.576678     -2.624720      1.957142
  C      -1.745288     -2.541263      0.661454
  C      -2.539619     -2.131529     -0.587420
  C      -3.313413     -0.829636     -0.353641
  C      -4.193426     -0.970023      0.890279
  C      -3.336927     -1.284789      2.116742
  C     -10.413087     -5.822072      6.212989
  N      -9.158993     -6.418800      5.767305
  C      -7.978798     -5.616350      6.124996
  C      -7.773103     -4.368263      5.259996
  C      -7.284331     -4.545997      3.794016
  C      -8.334293     -5.325780      2.969723
  C      -8.041512     -5.418748      1.465152
  C      -7.520330     -4.083463      0.892053
  C      -7.916835     -2.937983      1.823003
  C      -7.187589     -3.108410      3.159374
  C      -3.431498     -0.808936      8.695985
  N      -2.836091     -1.652224      7.673762
  C      -2.098806     -2.802750      8.192150
  C      -1.867389     -3.838291      7.084448
  C      -2.967283     -4.942821      6.850290
  C      -2.517895     -6.199741      7.639523
  C      -2.629344     -6.027861      9.161538
  C      -4.051499     -5.619760      9.617425
  C      -4.977445     -5.479827      8.409814
  C      -4.389541     -4.539949      7.353567
  H       1.799435     -1.883723      3.713301
  H       1.937301     -1.007072      2.154001
  H       1.109971     -2.574055      2.219881
  H       0.168970     -0.028091      3.369140
  H      -0.384943     -2.089908      4.737888
  H      -1.668398     -0.975860      4.223836
  H      -0.888643     -3.634069      2.888965
  H      -2.285715     -3.298896      3.958516
  H      -1.204738     -3.487824      0.491578
  H      -0.975971     -1.776271      0.857772
  H      -1.846895     -2.026322     -1.438318
  H      -3.264288     -2.915861     -0.860472
  H      -3.922284     -0.584193     -1.238540
  H      -2.599865      0.000829     -0.206478
  H      -4.784713     -0.056710      1.063534
  H      -4.906627     -1.798879      0.738140
  H      -3.969746     -1.345920      3.014157
  H      -2.605030     -0.474234      2.263594
  H     -10.432670     -5.584041      7.299385
  H     -10.601562     -4.884462      5.669366
  H     -11.246833     -6.503863      5.992057
  H      -9.075976     -7.347151      6.182974
  H      -8.037362     -5.275563      7.183052
  H      -7.091118     -6.262249      6.055712
  H      -7.028915     -3.734186      5.772859
  H      -8.710340     -3.786510      5.235070
  H      -8.524586     -6.315732      3.399840
  H      -9.279302     -4.780312      3.117258
  H      -8.976981     -5.703668      0.956871
  H      -7.323637     -6.228562      1.262037
  H      -7.895577     -3.923497     -0.130423
  H      -6.418991     -4.098002      0.835579
  H      -9.012539     -2.916678      1.953902
  H      -7.632729     -1.966923      1.386981
  H      -6.128931     -2.905656      2.961935
  H      -7.527669     -2.363349      3.890874
  H      -4.217874     -1.392628      9.204144
  H      -3.924301      0.051868      8.220937
  H      -2.726287     -0.425221      9.465606
  H      -2.207465     -1.112629      7.076437
  H      -2.697735     -3.238616      9.006379
  H      -1.129179     -2.507936      8.651940
  H      -1.738818     -3.291244      6.140196
  H      -0.912267     -4.356157      7.274587
  H      -1.467098     -6.434656      7.417512
  H      -3.117595     -7.065355      7.311793
  H      -2.330523     -6.975459      9.635190
  H      -1.890927     -5.280087      9.490210
  H      -4.456322     -6.358422     10.326372
  H      -4.019617     -4.657589     10.154755
  H      -5.958646     -5.090633      8.724925
  H      -5.160175     -6.476477      7.976821
  H      -4.383651     -3.514972      7.744088
  H      -5.049802     -4.528396      6.479378
  N      -4.637465     -2.879153      4.704662
  N      -5.117463     -1.933128      5.356678
  H      -4.753227     -1.014462      5.049248
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.071660616758
  N      -3.560556     -3.729732      2.034608
  C      -3.422760     -4.837864      1.086194
  C      -2.810837     -6.081654      1.721212
  N      -3.587239     -6.416837      2.938587
  C      -4.867514     -7.099533      2.628204
  C      -5.891971     -6.688070      3.678026
  N      -5.945579     -5.222551      3.755425
  Mo     -4.145217     -4.388567      3.890045
  N      -3.077250     -5.262972      5.374837
  C      -2.073578     -6.185686      4.820802
  C      -2.780883     -7.182387      3.919127
  H      -1.525104     -6.738039      5.594404
  H      -1.300112     -5.645093      4.239420
  H      -3.466202     -7.786003      4.529448
  H      -2.085011     -7.862518      3.396378
  H      -6.865182     -7.124517      3.418824
  H      -5.605931     -7.122422      4.656054
  H      -5.212697     -6.755656      1.644598
  H      -4.720024     -8.193407      2.583537
  H      -2.823002     -4.566189      0.207675
  H      -4.424172     -5.095270      0.692725
  H      -1.781802     -5.852883      2.037383
  H      -2.779290     -6.948013      1.032777
  C       1.280195     -1.606811      2.739498
  N       0.012589     -0.921499      2.960679
  C      -0.887903     -1.650448      3.861120
  C      -1.598836     -2.839383      3.208821
  C      -2.569083     -2.610595      2.006667
  C      -1.757052     -2.515368      0.698786
  C      -2.574708     -2.119080     -0.537824
  C      -3.365977     -0.831717     -0.296041
  C      -4.223785     -0.976971      0.961164
  C      -3.347126     -1.283325      2.173584
  C     -10.408233     -5.812008      6.208295
  N      -9.153109     -6.410808      5.770199
  C      -7.974531     -5.603575      6.115967
  C      -7.775145     -4.364252      5.239810
  C      -7.292128     -4.555833      3.776757
  C      -8.338458     -5.345207      2.958531
  C      -8.034189     -5.455913      1.458236
  C      -7.508716     -4.129328      0.870948
  C      -7.909109     -2.972172      1.782987
  C      -7.190168     -3.129628      3.125033
  C      -3.378745     -0.821850      8.685510
  N      -2.795806     -1.660082      7.653149
  C      -2.070262     -2.822310      8.158679
  C      -1.864683     -3.868222      7.055588
  C      -2.978576     -4.960257      6.839275
  C      -2.553235     -6.215955      7.646196
  C      -2.653580     -6.018203      9.165855
  C      -4.062240     -5.566503      9.621237
  C      -4.991122     -5.426130      8.416672
  C      -4.388986     -4.522826      7.338052
  H       1.820711     -1.859796      3.676605
  H       1.935436     -0.982963      2.116185
  H       1.105561     -2.546357      2.194877
  H       0.192242      0.002991      3.353722
  H      -0.343863     -2.043235      4.749458
  H      -1.638066     -0.942607      4.241721
  H      -0.868522     -3.614692      2.924416
  H      -2.239005     -3.278010      4.013422
  H      -1.204300     -3.453056      0.523565
  H      -0.993691     -1.742115      0.883295
  H      -1.898661     -2.005075     -1.400426
  H      -3.289236     -2.916136     -0.799810
  H      -3.989776     -0.596215     -1.172756
  H      -2.663438      0.010409     -0.163833
  H      -4.821192     -0.069372      1.140242
  H      -4.935113     -1.810209      0.823600
  H      -3.961140     -1.349308      3.079590
  H      -2.624152     -0.463368      2.312195
  H     -10.426490     -5.555281      7.290003
  H     -10.602865     -4.884965      5.649813
  H     -11.239365     -6.500437      6.000864
  H      -9.068410     -7.333122      6.198695
  H      -8.027858     -5.255313      7.171591
  H      -7.086022     -6.248266      6.051220
  H      -7.033377     -3.718772      5.740138
  H      -8.711907     -3.782223      5.214454
  H      -8.538577     -6.327867      3.400748
  H      -9.283791     -4.796752      3.094521
  H      -8.964998     -5.749118      0.946536
  H      -7.316105     -6.268579      1.269098
  H      -7.875044     -3.984216     -0.156621
  H      -6.406711     -4.144766      0.820176
  H      -9.005536     -2.945727      1.904338
  H      -7.621474     -2.006197      1.339067
  H      -6.131096     -2.923673      2.934567
  H      -7.529835     -2.374775      3.846988
  H      -4.172405     -1.396304      9.191728
  H      -3.860322      0.050893      8.221910
  H      -2.667397     -0.457552      9.458032
  H      -2.175790     -1.118751      7.049655
  H      -2.667521     -3.243556      8.981144
  H      -1.090396     -2.548849      8.608989
  H      -1.737453     -3.329946      6.106106
  H      -0.913312     -4.393713      7.240722
  H      -1.509953     -6.479759      7.422868
  H      -3.173088     -7.072981      7.335156
  H      -2.374338     -6.963546      9.655258
  H      -1.895171     -5.285333      9.479879
  H      -4.480618     -6.280590     10.346652
  H      -4.003113     -4.596553     10.141458
  H      -5.963838     -5.013270      8.725864
  H      -5.196791     -6.426814      8.004443
  H      -4.360096     -3.487261      7.699365
  H      -5.056696     -4.510127      6.469626
  N      -4.627412     -2.862933      4.697075
  N      -5.093282     -1.901412      5.345339
  H      -4.716154     -0.994484      5.020080
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.074824032712
  N      -3.529924     -3.746940      2.063107
  C      -3.385950     -4.843317      1.103471
  C      -2.789163     -6.095056      1.730624
  N      -3.582240     -6.446244      2.929250
  C      -4.860300     -7.120485      2.600495
  C      -5.900259     -6.711602      3.637016
  N      -5.957813     -5.247515      3.723496
  Mo     -4.162703     -4.413319      3.890965
  N      -3.098832     -5.289575      5.372186
  C      -2.089805     -6.208855      4.829270
  C      -2.786997     -7.206828      3.920110
  H      -1.550204     -6.756866      5.612735
  H      -1.309521     -5.669043      4.255815
  H      -3.478253     -7.812706      4.521417
  H      -2.082336     -7.884690      3.405862
  H      -6.870751     -7.144908      3.363156
  H      -5.628167     -7.154277      4.615465
  H      -5.189943     -6.773892      1.612502
  H      -4.717971     -8.215354      2.554919
  H      -2.774872     -4.566143      0.235208
  H      -4.383514     -5.092504      0.693644
  H      -1.763682     -5.875700      2.064553
  H      -2.750811     -6.950610      1.028897
  C       1.278301     -1.561091      2.728615
  N       0.009313     -0.879936      2.955104
  C      -0.881920     -1.607107      3.864614
  C      -1.586122     -2.812873      3.235401
  C      -2.561257     -2.605147      2.034891
  C      -1.751765     -2.497363      0.724231
  C      -2.575747     -2.119373     -0.513555
  C      -3.390683     -0.847259     -0.277131
  C      -4.243187     -0.998679      0.981842
  C      -3.360996     -1.290395      2.192848
  C     -10.385297     -5.816694      6.227446
  N      -9.137992     -6.420658      5.774339
  C      -7.951350     -5.619630      6.103078
  C      -7.760596     -4.379265      5.228095
  C      -7.300900     -4.571326      3.758973
  C      -8.365626     -5.344330      2.947981
  C      -8.073332     -5.454515      1.445717
  C      -7.532472     -4.134689      0.858213
  C      -7.908979     -2.973281      1.774599
  C      -7.187078     -3.145722      3.112777
  C      -3.307952     -0.831522      8.700560
  N      -2.740930     -1.666464      7.657548
  C      -2.037069     -2.847446      8.146363
  C      -1.864333     -3.893166      7.037644
  C      -2.996885     -4.966875      6.830746
  C      -2.599788     -6.222866      7.652773
  C      -2.693012     -6.007116      9.170361
  C      -4.088361     -5.514264      9.622710
  C      -5.016490     -5.368565      8.418766
  C      -4.398548     -4.496875      7.323930
  H       1.823123     -1.813242      3.663472
  H       1.929209     -0.934507      2.103499
  H       1.105430     -2.500804      2.183703
  H       0.189651      0.047222      3.341755
  H      -0.331959     -1.981673      4.757669
  H      -1.637935     -0.901825      4.238496
  H      -0.852467     -3.587783      2.957505
  H      -2.206179     -3.250550      4.053125
  H      -1.180079     -3.424233      0.552415
  H      -1.001288     -1.711244      0.905889
  H      -1.902885     -1.995266     -1.377318
  H      -3.274320     -2.930545     -0.775069
  H      -4.018214     -0.625431     -1.154840
  H      -2.703561      0.008575     -0.150347
  H      -4.849631     -0.096532      1.158070
  H      -4.948581     -1.837510      0.850863
  H      -3.969855     -1.357630      3.100109
  H      -2.649669     -0.459162      2.327169
  H     -10.386611     -5.553354      7.307678
  H     -10.587070     -4.892751      5.666265
  H     -11.220311     -6.505100      6.036552
  H      -9.051113     -7.342456      6.203732
  H      -7.984472     -5.276126      7.161295
  H      -7.066473     -6.267967      6.021679
  H      -7.008775     -3.735914      5.717325
  H      -8.693670     -3.790480      5.220168
  H      -8.581235     -6.323507      3.390893
  H      -9.302058     -4.781899      3.091214
  H      -9.011042     -5.734086      0.938820
  H      -7.368849     -6.276935      1.248338
  H      -7.902167     -3.983216     -0.167305
  H      -6.431440     -4.166567      0.799186
  H      -9.004412     -2.929645      1.900363
  H      -7.609554     -2.009866      1.332923
  H      -6.125843     -2.946192      2.923633
  H      -7.514295     -2.388623      3.839187
  H      -4.115643     -1.393544      9.198859
  H      -3.767553      0.059359      8.249391
  H      -2.589605     -0.496278      9.479754
  H      -2.121513     -1.125887      7.052604
  H      -2.634873     -3.258047      8.973685
  H      -1.045889     -2.602165      8.588408
  H      -1.737472     -3.354001      6.088842
  H      -0.918731     -4.433328      7.210884
  H      -1.563789     -6.515444      7.430187
  H      -3.240744     -7.067869      7.351850
  H      -2.436196     -6.953062      9.670956
  H      -1.915394     -5.290802      9.475730
  H      -4.522605     -6.207355     10.359171
  H      -4.003410     -4.539651     10.130784
  H      -5.981288     -4.933578      8.722001
  H      -5.243068     -6.370737      8.020796
  H      -4.349743     -3.454130      7.661927
  H      -5.070442     -4.483293      6.458866
  N      -4.643397     -2.869819      4.677896
  N      -5.110186     -1.905474      5.318932
  H      -4.730226     -1.001279      4.984064
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5876.498767579376
  N      -3.498209     -3.761094      2.102963
  C      -3.349707     -4.844734      1.128187
  C      -2.771495     -6.107367      1.743629
  N      -3.580928     -6.475533      2.922346
  C      -4.859247     -7.138091      2.577434
  C      -5.914195     -6.732264      3.602884
  N      -5.974609     -5.268308      3.702247
  Mo     -4.183205     -4.435433      3.900454
  N      -3.116273     -5.318243      5.372139
  C      -2.103656     -6.235631      4.838498
  C      -2.795055     -7.232727      3.921415
  H      -1.572947     -6.780963      5.630468
  H      -1.316379     -5.698055      4.271852
  H      -3.491661     -7.840803      4.514323
  H      -2.082555     -7.908386      3.414435
  H      -6.882389     -7.161016      3.314231
  H      -5.655019     -7.186788      4.579734
  H      -5.174335     -6.786521      1.586440
  H      -4.725387     -8.234388      2.529060
  H      -2.726883     -4.562587      0.270905
  H      -4.343597     -5.083073      0.701255
  H      -1.749355     -5.900370      2.095043
  H      -2.727810     -6.949446      1.025643
  C       1.282494     -1.494507      2.711044
  N       0.008394     -0.823800      2.941766
  C      -0.868994     -1.549968      3.862512
  C      -1.565704     -2.777065      3.265642
  C      -2.547595     -2.598271      2.067245
  C      -1.742334     -2.486646      0.751069
  C      -2.572179     -2.132379     -0.489569
  C      -3.406777     -0.872669     -0.264546
  C      -4.253475     -1.021519      0.997211
  C      -3.365175     -1.293172      2.207500
  C     -10.375445     -5.819637      6.239644
  N      -9.133511     -6.425893      5.774706
  C      -7.941233     -5.630212      6.090988
  C      -7.756289     -4.388309      5.218873
  C      -7.315022     -4.581723      3.745317
  C      -8.395170     -5.340989      2.940492
  C      -8.111226     -5.451941      1.437042
  C      -7.556972     -4.138623      0.848724
  C      -7.913915     -2.973164      1.767391
  C      -7.190163     -3.157606      3.102402
  C      -3.249778     -0.839673      8.690859
  N      -2.691617     -1.678374      7.646999
  C      -2.008934     -2.871684      8.131441
  C      -1.861862     -3.921967      7.023870
  C      -3.009459     -4.979961      6.825922
  C      -2.636972     -6.236825      7.659555
  C      -2.723120     -6.010196      9.175730
  C      -4.105423     -5.482494      9.627141
  C      -5.033135     -5.327931      8.424602
  C      -4.402965     -4.482475      7.317074
  H       1.833849     -1.738824      3.644171
  H       1.924498     -0.863480      2.081223
  H       1.116435     -2.437487      2.169668
  H       0.184839      0.107821      3.319568
  H      -0.309396     -1.901056      4.759827
  H      -1.632409     -0.848504      4.228938
  H      -0.828539     -3.552476      2.996562
  H      -2.158928     -3.207596      4.102539
  H      -1.153650     -3.404379      0.587302
  H      -1.003460     -1.688207      0.924323
  H      -1.902953     -2.004195     -1.355675
  H      -3.256614     -2.956931     -0.746076
  H      -4.037350     -0.666722     -1.144071
  H      -2.732835     -0.004817     -0.147220
  H      -4.866315     -0.122147      1.165666
  H      -4.955178     -1.864610      0.878658
  H      -3.968535     -1.353259      3.116735
  H      -2.663223     -0.451799      2.330724
  H     -10.363741     -5.552146      7.318736
  H     -10.583744     -4.897999      5.676914
  H     -11.211984     -6.509285      6.060858
  H      -9.043570     -7.347503      6.204057
  H      -7.958336     -5.292463      7.151740
  H      -7.059311     -6.281307      5.995079
  H      -6.995984     -3.747520      5.700337
  H      -8.685277     -3.792599      5.225365
  H      -8.624453     -6.316367      3.385435
  H      -9.324214     -4.766732      3.087611
  H      -9.053735     -5.720764      0.933041
  H      -7.417912     -6.282321      1.234186
  H      -7.928536     -3.983012     -0.175603
  H      -6.457094     -4.184267      0.783791
  H      -9.008388     -2.915390      1.896170
  H      -7.604684     -2.012071      1.327433
  H      -6.126606     -2.963753      2.915938
  H      -7.506758     -2.396684      3.830884
  H      -4.070306     -1.387928      9.184201
  H      -3.688763      0.062831      8.242448
  H      -2.528247     -0.523948      9.475309
  H      -2.072092     -1.140797      7.038803
  H      -2.609154     -3.267915      8.963764
  H      -1.009573     -2.648975      8.567441
  H      -1.732351     -3.385102      6.074508
  H      -0.921768     -4.474128      7.191290
  H      -1.608096     -6.554487      7.436710
  H      -3.296910     -7.069421      7.365298
  H      -2.486230     -6.957716      9.683342
  H      -1.928519     -5.310106      9.475594
  H      -4.553621     -6.159034     10.370749
  H      -3.996835     -4.506461     10.128342
  H      -5.990593     -4.874712      8.723972
  H      -5.278335     -6.329730      8.035937
  H      -4.335706     -3.434635      7.635726
  H      -5.080764     -4.465749      6.456804
  N      -4.662125     -2.874444      4.673981
  N      -5.128752     -1.911558      5.311528
  H      -4.744151     -1.007763      4.972527
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.071286783449
  N      -3.503175     -3.761658      2.102153
  C      -3.355168     -4.846780      1.127327
  C      -2.777236     -6.108653      1.744606
  N      -3.587262     -6.473951      2.923282
  C      -4.864597     -7.135560      2.577786
  C      -5.920141     -6.728553      3.600223
  N      -5.979794     -5.265800      3.697279
  Mo     -4.187397     -4.432973      3.898555
  N      -3.122401     -5.313762      5.372085
  C      -2.111706     -6.233335      4.839455
  C      -2.803350     -7.230212      3.923683
  H      -1.582305     -6.779093      5.631828
  H      -1.323486     -5.697553      4.272539
  H      -3.500884     -7.836765      4.517148
  H      -2.091134     -7.907292      3.418204
  H      -6.888000     -7.157540      3.309724
  H      -5.663392     -7.181879      4.578394
  H      -5.178084     -6.784895      1.585850
  H      -4.731480     -8.231944      2.530984
  H      -2.732235     -4.565941      0.269566
  H      -4.349223     -5.085431      0.700725
  H      -1.754986     -5.901961      2.095895
  H      -2.733973     -6.951625      1.027595
  C       1.277289     -1.490414      2.722439
  N       0.003432     -0.820190      2.955519
  C      -0.875674     -1.551228      3.870885
  C      -1.572129     -2.774942      3.266718
  C      -2.554039     -2.596915      2.067491
  C      -1.746870     -2.481819      0.752702
  C      -2.575713     -2.128324     -0.488734
  C      -3.414249     -0.870938     -0.263802
  C      -4.262627     -1.023276      0.996484
  C      -3.375147     -1.293604      2.207946
  C     -10.385794     -5.835611      6.221289
  N      -9.138414     -6.436225      5.764173
  C      -7.952550     -5.631550      6.082281
  C      -7.771534     -4.391870      5.205935
  C      -7.322631     -4.586936      3.735209
  C      -8.394038     -5.355888      2.929107
  C      -8.103275     -5.470174      1.427308
  C      -7.555582     -4.155109      0.836781
  C      -7.924079     -2.988801      1.750005
  C      -7.204209     -3.163976      3.088577
  C      -3.181712     -0.789908      8.716207
  N      -2.631194     -1.656514      7.671430
  C      -1.972558     -2.878917      8.138964
  C      -1.850858     -3.931147      7.025465
  C      -3.011186     -4.977989      6.825140
  C      -2.645269     -6.238845      7.656057
  C      -2.728810     -6.014900      9.172608
  C      -4.108776     -5.480478      9.625595
  C      -5.036257     -5.318611      8.423554
  C      -4.401924     -4.473872      7.317796
  H       1.827020     -1.740814      3.654923
  H       1.920563     -0.855930      2.097455
  H       1.111235     -2.429936      2.175108
  H       0.179883      0.108919      3.339198
  H      -0.317388     -1.907606      4.766902
  H      -1.639317     -0.851286      4.241104
  H      -0.833881     -3.548648      2.995355
  H      -2.165140     -3.207720      4.100690
  H      -1.155656     -3.397984      0.588524
  H      -1.010227     -1.681683      0.928035
  H      -1.905352     -1.997470     -1.353483
  H      -3.257625     -2.954331     -0.747240
  H      -4.043944     -0.665957     -1.144146
  H      -2.742921     -0.001370     -0.144532
  H      -4.877987     -0.125579      1.164936
  H      -4.962004     -1.868202      0.876026
  H      -3.979541     -1.356459      3.116618
  H      -2.675686     -0.450425      2.332601
  H     -10.380026     -5.563313      7.299256
  H     -10.597263     -4.917709      5.653505
  H     -11.217342     -6.531237      6.042151
  H      -9.044397     -7.355446      6.197832
  H      -7.976476     -5.289659      7.141450
  H      -7.066277     -6.277239      5.992703
  H      -7.017948     -3.745284      5.687851
  H      -8.704260     -3.802169      5.206130
  H      -8.618083     -6.331380      3.376582
  H      -9.327413     -4.787509      3.070516
  H      -9.041842     -5.747188      0.920510
  H      -7.403397     -6.296418      1.230226
  H      -7.924116     -4.005564     -0.189523
  H      -6.455224     -4.193535      0.776454
  H      -9.019332     -2.937718      1.874395
  H      -7.619400     -2.027420      1.307695
  H      -6.141201     -2.964168      2.905534
  H      -7.528470     -2.402950      3.813226
  H      -4.024754     -1.321921      9.196879
  H      -3.600915      0.115341      8.250982
  H      -2.389941     -0.425017      9.634235
  H      -1.997290     -1.131938      7.065305
  H      -2.575354     -3.271153      8.971685
  H      -0.964877     -2.681539      8.568115
  H      -1.715054     -3.392760      6.078017
  H      -0.919129     -4.499496      7.189451
  H      -1.618490     -6.562266      7.431078
  H      -3.310787     -7.067065      7.361197
  H      -2.497126     -6.964899      9.677974
  H      -1.929827     -5.319936      9.473681
  H      -4.560436     -6.156295     10.367769
  H      -3.995167     -4.505983     10.128902
  H      -5.991454     -4.861106      8.724230
  H      -5.286702     -6.318390      8.032650
  H      -4.330151     -3.427315      7.639492
  H      -5.079379     -4.451831      6.457116
  N      -4.668690     -2.876666      4.672826
  N      -5.140747     -1.915088      5.314665
  H      -4.760938     -1.008288      4.980505
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.075614135214
  N      -3.492319     -3.767958      2.152278
  C      -3.341115     -4.834589      1.161739
  C      -2.776894     -6.105465      1.768408
  N      -3.603550     -6.489126      2.926550
  C      -4.874182     -7.144471      2.558583
  C      -5.946674     -6.744312      3.564284
  N      -6.011835     -5.285493      3.664307
  Mo     -4.225719     -4.453363      3.915063
  N      -3.162847     -5.332620      5.386829
  C      -2.151716     -6.248626      4.857789
  C      -2.834124     -7.243732      3.935040
  H      -1.629327     -6.794599      5.654015
  H      -1.358267     -5.713098      4.297771
  H      -3.537601     -7.852802      4.519186
  H      -2.113550     -7.918484      3.437688
  H      -6.909126     -7.172728      3.252773
  H      -5.708313     -7.204480      4.544923
  H      -5.170831     -6.789647      1.562377
  H      -4.744641     -8.241436      2.509297
  H      -2.706226     -4.544814      0.315639
  H      -4.331367     -5.063059      0.718815
  H      -1.758858     -5.907135      2.137471
  H      -2.725758     -6.935292      1.035534
  C       1.248452     -1.430991      2.722916
  N      -0.026961     -0.765055      2.961432
  C      -0.894695     -1.492728      3.888939
  C      -1.583493     -2.735011      3.311110
  C      -2.572059     -2.580662      2.117019
  C      -1.768718     -2.448606      0.800114
  C      -2.605200     -2.113762     -0.441915
  C      -3.473552     -0.875719     -0.219090
  C      -4.315976     -1.042514      1.043329
  C      -3.419961     -1.294356      2.252990
  C     -10.408566     -5.881988      6.158078
  N      -9.144216     -6.464907      5.730024
  C      -7.982072     -5.623716      6.038513
  C      -7.821828     -4.395913      5.138186
  C      -7.354948     -4.609046      3.678679
  C      -8.411847     -5.395162      2.866068
  C      -8.092652     -5.535103      1.370848
  C      -7.536810     -4.227364      0.768912
  C      -7.923609     -3.042648      1.655167
  C      -7.230392     -3.195030      3.012939
  C      -2.855413     -0.768604      8.790982
  N      -2.435759     -1.664174      7.725668
  C      -1.825119     -2.930873      8.144630
  C      -1.815342     -3.982323      7.009152
  C      -3.030401     -4.978407      6.835387
  C      -2.713893     -6.250438      7.674973
  C      -2.771156     -6.009358      9.191942
  C      -4.123183     -5.399649      9.657606
  C      -5.059867     -5.204876      8.465472
  C      -4.395598     -4.405404      7.341404
  H       1.803198     -1.678175      3.653250
  H       1.886275     -0.794410      2.094672
  H       1.083961     -2.371759      2.177594
  H       0.149546      0.167335      3.337111
  H      -0.328379     -1.828777      4.789145
  H      -1.664212     -0.795323      4.250973
  H      -0.839096     -3.504513      3.043146
  H      -2.153680     -3.168343      4.158737
  H      -1.155781     -3.351560      0.637225
  H      -1.048956     -1.632599      0.974612
  H      -1.937557     -1.967261     -1.306647
  H      -3.267666     -2.955561     -0.702551
  H      -4.108325     -0.685795     -1.099797
  H      -2.822070      0.010203     -0.102736
  H      -4.944744     -0.153710      1.211571
  H      -5.004531     -1.897377      0.927722
  H      -4.019564     -1.363818      3.164490
  H      -2.735921     -0.437108      2.373102
  H     -10.415032     -5.574992      7.228495
  H     -10.641386     -4.985258      5.557952
  H     -11.218389     -6.607283      5.995830
  H      -9.028871     -7.371278      6.192172
  H      -8.019449     -5.261936      7.090297
  H      -7.080815     -6.251986      5.968970
  H      -7.085761     -3.725847      5.613112
  H      -8.762815     -3.820577      5.119877
  H      -8.642290     -6.363623      3.328327
  H      -9.349472     -4.824716      2.979584
  H      -9.021202     -5.824416      0.848499
  H      -7.386178     -6.364083      1.200904
  H      -7.886798     -4.097099     -0.268574
  H      -6.434686     -4.265746      0.730052
  H      -9.022458     -2.988644      1.755514
  H      -7.610672     -2.087305      1.204186
  H      -6.162258     -2.992308      2.856025
  H      -7.572036     -2.421675      3.717646
  H      -3.670070     -1.240523      9.345064
  H      -3.259290      0.159787      8.358660
  H      -1.985032     -0.448391      9.624023
  H      -1.820925     -1.175521      7.074918
  H      -2.405879     -3.290615      9.007813
  H      -0.778955     -2.798004      8.520146
  H      -1.690827     -3.441864      6.061017
  H      -0.899697     -4.596063      7.129181
  H      -1.702716     -6.627497      7.440428
  H      -3.424729     -7.050249      7.392984
  H      -2.581157     -6.967841      9.701550
  H      -1.931516     -5.350777      9.481097
  H      -4.602297     -6.045034     10.412037
  H      -3.953591     -4.423473     10.152479
  H      -5.992381     -4.698691      8.772902
  H      -5.364784     -6.198626      8.084713
  H      -4.272046     -3.353872      7.646697
  H      -5.086967     -4.364587      6.489670
  N      -4.719152     -2.902746      4.688525
  N      -5.203015     -1.953399      5.331635
  H      -4.872656     -1.037101      4.973479
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.081546912216
  N      -3.479755     -3.759282      2.185710
  C      -3.346554     -4.810312      1.188059
  C      -2.789877     -6.082856      1.795150
  N      -3.622133     -6.459436      2.949236
  C      -4.887096     -7.111407      2.568599
  C      -5.963293     -6.707784      3.557191
  N      -6.019981     -5.254312      3.641974
  Mo     -4.230037     -4.445997      3.929514
  N      -3.179926     -5.308361      5.419814
  C      -2.172923     -6.219983      4.876575
  C      -2.858326     -7.213602      3.959652
  H      -1.650723     -6.779196      5.659908
  H      -1.380152     -5.683811      4.317396
  H      -3.559910     -7.820731      4.548077
  H      -2.138023     -7.891597      3.465551
  H      -6.921289     -7.138112      3.232215
  H      -5.741119     -7.164829      4.543627
  H      -5.173094     -6.755429      1.568903
  H      -4.762793     -8.209393      2.521910
  H      -2.706245     -4.520788      0.345702
  H      -4.338085     -5.027303      0.744300
  H      -1.772204     -5.887956      2.163942
  H      -2.741149     -6.910739      1.060779
  C       1.257423     -1.453125      2.654154
  N      -0.005807     -0.768772      2.915371
  C      -0.862804     -1.480477      3.865593
  C      -1.568800     -2.721165      3.309665
  C      -2.573389     -2.575414      2.136489
  C      -1.786879     -2.445453      0.812002
  C      -2.635779     -2.109643     -0.422378
  C      -3.505060     -0.872401     -0.186373
  C      -4.335035     -1.046118      1.088159
  C      -3.422082     -1.294252      2.289329
  C     -10.413061     -5.919237      6.122137
  N      -9.130459     -6.477056      5.710109
  C      -7.993426     -5.595328      6.010346
  C      -7.857576     -4.378379      5.089495
  C      -7.363172     -4.593438      3.639318
  C      -8.395042     -5.408118      2.826589
  C      -8.061800     -5.564395      1.334756
  C      -7.519030     -4.255511      0.718662
  C      -7.928512     -3.063058      1.585515
  C      -7.251093     -3.183394      2.955561
  C      -2.742738     -0.769018      8.780611
  N      -2.415009     -1.686112      7.747412
  C      -1.815902     -2.935045      8.170269
  C      -1.841000     -3.978032      7.039020
  C      -3.041511     -4.971445      6.878645
  C      -2.716960     -6.245979      7.710676
  C      -2.770434     -6.028812      9.228318
  C      -4.116979     -5.436078      9.698502
  C      -5.050424     -5.227830      8.508348
  C      -4.396316     -4.411015      7.396553
  H       1.825695     -1.705866      3.576512
  H       1.892456     -0.824967      2.014118
  H       1.070924     -2.393458      2.113681
  H       0.187271      0.162717      3.284850
  H      -0.282918     -1.815429      4.756982
  H      -1.620022     -0.775025      4.234483
  H      -0.827304     -3.491258      3.030197
  H      -2.123988     -3.144490      4.168947
  H      -1.175708     -3.347868      0.641225
  H      -1.069109     -1.626291      0.981896
  H      -1.973194     -1.959508     -1.291904
  H      -3.300711     -2.949576     -0.681328
  H      -4.149966     -0.683543     -1.060459
  H      -2.855036      0.014450     -0.073145
  H      -4.962018     -0.158169      1.268918
  H      -5.022915     -1.903074      0.975913
  H      -4.013442     -1.368608      3.214374
  H      -2.739066     -0.435731      2.399611
  H     -10.431108     -5.590754      7.186423
  H     -10.664497     -5.041435      5.503612
  H     -11.205257     -6.668224      5.971801
  H      -8.989321     -7.368697      6.190378
  H      -8.048855     -5.214766      7.055840
  H      -7.073689     -6.197502      5.955494
  H      -7.144058     -3.693737      5.561217
  H      -8.812473     -3.825707      5.051786
  H      -8.606981     -6.375127      3.301455
  H      -9.341373     -4.850537      2.922230
  H      -8.981856     -5.874441      0.809561
  H      -7.339840     -6.383660      1.182274
  H      -7.863486     -4.142223     -0.322168
  H      -6.415476     -4.281926      0.689290
  H      -9.028741     -3.022167      1.675252
  H      -7.621577     -2.111426      1.121130
  H      -6.182344     -2.971821      2.813584
  H      -7.618763     -2.406359      3.641318
  H      -3.496267     -1.181351      9.439138
  H      -3.146839      0.147102      8.348464
  H      -1.854969     -0.443201      9.477976
  H      -1.833362     -1.225193      7.050450
  H      -2.366805     -3.273449      9.060405
  H      -0.765727     -2.801926      8.494422
  H      -1.738716     -3.437382      6.086840
  H      -0.926617     -4.582350      7.139082
  H      -1.712115     -6.613664      7.475206
  H      -3.422317     -7.039379      7.421547
  H      -2.577077     -6.991687      9.723237
  H      -1.940672     -5.375371      9.527546
  H      -4.588725     -6.092427     10.442735
  H      -3.953449     -4.472046     10.201862
  H      -5.979290     -4.730697      8.821557
  H      -5.352538     -6.209435      8.112255
  H      -4.276541     -3.369092      7.717965
  H      -5.083839     -4.367035      6.545844
  N      -4.737796     -2.940047      4.728475
  N      -5.228990     -2.010655      5.385056
  H      -4.940691     -1.081317      5.035289
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.085948774432
  N      -3.440455     -3.789086      2.206783
  C      -3.294523     -4.832708      1.199822
  C      -2.759464     -6.111715      1.813399
  N      -3.620377     -6.491192      2.948036
  C      -4.878444     -7.142264      2.539760
  C      -5.974979     -6.738060      3.507628
  N      -6.035012     -5.280205      3.596145
  Mo     -4.249476     -4.474453      3.921570
  N      -3.212784     -5.322026      5.428603
  C      -2.201903     -6.246641      4.904609
  C      -2.877380     -7.241983      3.979836
  H      -1.696470     -6.807743      5.701921
  H      -1.393808     -5.720555      4.356127
  H      -3.592870     -7.842917      4.558882
  H      -2.148901     -7.926600      3.505437
  H      -6.924352     -7.172845      3.168939
  H      -5.768065     -7.199126      4.495150
  H      -5.142629     -6.788012      1.533404
  H      -4.755726     -8.240948      2.496845
  H      -2.633918     -4.544545      0.373446
  H      -4.277943     -5.042660      0.732507
  H      -1.748303     -5.923192      2.204339
  H      -2.698092     -6.934200      1.073841
  C       1.255199     -1.373773      2.651616
  N      -0.017469     -0.708367      2.914439
  C      -0.862805     -1.431791      3.865966
  C      -1.552872     -2.690068      3.324429
  C      -2.563772     -2.577297      2.152003
  C      -1.778756     -2.427971      0.827285
  C      -2.629382     -2.108019     -0.409732
  C      -3.525794     -0.889573     -0.175140
  C      -4.354959     -1.081464      1.095027
  C      -3.440548     -1.312259      2.297324
  C     -10.375534     -6.005841      6.114834
  N      -9.090381     -6.539314      5.674394
  C      -7.959072     -5.653977      5.971786
  C      -7.848504     -4.423109      5.074837
  C      -7.378310     -4.615981      3.611891
  C      -8.438633     -5.396929      2.804185
  C      -8.136662     -5.532664      1.305892
  C      -7.575449     -4.227732      0.704162
  C      -7.944102     -3.045066      1.597456
  C      -7.256610     -3.198305      2.955343
  C      -2.575768     -0.797713      8.817912
  N      -2.310374     -1.705488      7.749230
  C      -1.767182     -2.988283      8.156117
  C      -1.832633     -4.019752      7.024884
  C      -3.067209     -4.965312      6.882170
  C      -2.804269     -6.244088      7.732740
  C      -2.840681     -5.998149      9.247230
  C      -4.153262     -5.319784      9.716709
  C      -5.085165     -5.087351      8.529885
  C      -4.393168     -4.329033      7.394591
  H       1.823846     -1.622652      3.573935
  H       1.882357     -0.732603      2.016104
  H       1.083518     -2.314453      2.106327
  H       0.163821      0.225577      3.284540
  H      -0.276595     -1.750675      4.759781
  H      -1.632131     -0.735801      4.231889
  H      -0.800641     -3.452093      3.050181
  H      -2.088582     -3.109641      4.193189
  H      -1.144609     -3.315232      0.657417
  H      -1.081651     -1.592116      0.999799
  H      -1.965940     -1.940577     -1.274207
  H      -3.274821     -2.960603     -0.676975
  H      -4.171075     -0.713307     -1.050825
  H      -2.896515      0.011236     -0.057574
  H      -4.996822     -0.203676      1.275647
  H      -5.027453     -1.947883      0.980106
  H      -4.030226     -1.393846      3.219817
  H      -2.775828     -0.438819      2.406095
  H     -10.382650     -5.695415      7.178911
  H     -10.646448     -5.127422      5.517479
  H     -11.160326     -6.757694      5.965897
  H      -8.930352     -7.432053      6.134805
  H      -7.999782     -5.295361      7.024603
  H      -7.033246     -6.243232      5.885442
  H      -7.126656     -3.745786      5.545479
  H      -8.807448     -3.873553      5.064926
  H      -8.664133     -6.365297      3.267018
  H      -9.370896     -4.822479      2.923254
  H      -9.070697     -5.812337      0.794897
  H      -7.436668     -6.361838      1.123160
  H      -7.934108     -4.088019     -0.325021
  H      -6.475195     -4.280896      0.652497
  H      -9.040689     -2.985413      1.704190
  H      -7.625396     -2.093333      1.143806
  H      -6.187138     -2.995835      2.810114
  H      -7.612222     -2.430194      3.657716
  H      -3.355791     -1.191044      9.491470
  H      -2.923920      0.165321      8.413167
  H      -1.694590     -0.556484      9.484400
  H      -1.718280     -1.258196      7.047430
  H      -2.329247     -3.313118      9.044071
  H      -0.709203     -2.905145      8.480888
  H      -1.717217     -3.477006      6.075897
  H      -0.939649     -4.657745      7.115079
  H      -1.817995     -6.669550      7.497422
  H      -3.554909     -7.005300      7.457871
  H      -2.699608     -6.964743      9.756527
  H      -1.969874     -5.384873      9.532017
  H      -4.658748     -5.934593     10.479615
  H      -3.930578     -4.351313     10.199665
  H      -5.986182     -4.533218      8.840382
  H      -5.444449     -6.063231      8.154792
  H      -4.217203     -3.282879      7.693565
  H      -5.084787     -4.270453      6.548607
  N      -4.769375     -2.943857      4.702273
  N      -5.268519     -2.002805      5.345743
  H      -4.991912     -1.072446      4.975541
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.087713570767
  N      -3.432330     -3.798359      2.203188
  C      -3.286637     -4.843366      1.193312
  C      -2.763165     -6.127924      1.814233
  N      -3.632216     -6.495726      2.950129
  C      -4.887070     -7.154989      2.535889
  C      -5.991031     -6.744204      3.496874
  N      -6.046659     -5.280925      3.576691
  Mo     -4.258260     -4.482335      3.913248
  N      -3.232234     -5.323583      5.433668
  C      -2.220405     -6.253123      4.913600
  C      -2.896542     -7.248176      3.988434
  H      -1.717436     -6.817594      5.712237
  H      -1.410482     -5.727550      4.368732
  H      -3.619643     -7.840187      4.566692
  H      -2.171734     -7.940924      3.521823
  H      -6.938286     -7.181577      3.156603
  H      -5.789648     -7.200476      4.486822
  H      -5.143800     -6.806530      1.526824
  H      -4.759855     -8.252843      2.499066
  H      -2.616245     -4.559465      0.373659
  H      -4.267658     -5.047029      0.717986
  H      -1.753309     -5.942899      2.209086
  H      -2.703116     -6.955331      1.080869
  C       1.248936     -1.346799      2.683486
  N      -0.027454     -0.689944      2.942511
  C      -0.876900     -1.427517      3.879579
  C      -1.557812     -2.682829      3.320488
  C      -2.574700     -2.571269      2.149048
  C      -1.795787     -2.395530      0.823797
  C      -2.656226     -2.080916     -0.407928
  C      -3.578126     -0.882593     -0.161541
  C      -4.398561     -1.104239      1.108611
  C      -3.475375     -1.322342      2.306547
  C     -10.364968     -5.991274      6.095810
  N      -9.062507     -6.517187      5.703844
  C      -7.958557     -5.583680      5.981586
  C      -7.868770     -4.379087      5.038321
  C      -7.387848     -4.612196      3.579300
  C      -8.449756     -5.400560      2.780416
  C      -8.132183     -5.579293      1.288326
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  C      -7.912645     -3.085857      1.519467
  C      -7.248236     -3.209722      2.893493
  C      -2.475075     -0.824023      8.933067
  N      -2.310467     -1.728580      7.804411
  C      -1.730102     -3.022238      8.154220
  C      -1.822655     -4.032656      7.002487
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  C      -5.072434     -5.056518      8.549300
  C      -4.383250     -4.309253      7.403074
  H       1.808083     -1.606527      3.607936
  H       1.879849     -0.694119      2.064081
  H       1.085744     -2.279840      2.123191
  H       0.147711      0.239809      3.325615
  H      -0.296217     -1.753635      4.773209
  H      -1.651536     -0.737877      4.248026
  H      -0.799370     -3.434122      3.038629
  H      -2.094830     -3.111991      4.183367
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  H      -3.284873     -2.944598     -0.682299
  H      -4.231859     -0.715663     -1.033018
  H      -2.967896      0.031333     -0.039797
  H      -5.060330     -0.242783      1.297372
  H      -5.049293     -1.986338      0.988086
  H      -4.059605     -1.423741      3.226506
  H      -2.828986     -0.435381      2.417506
  H     -10.395309     -5.615662      7.148311
  H     -10.648021     -5.150210      5.436481
  H     -11.128491     -6.779237      5.980718
  H      -8.892406     -7.389188      6.215164
  H      -8.021652     -5.184978      7.020713
  H      -7.017605     -6.150017      5.929298
  H      -7.158878     -3.664090      5.494490
  H      -8.837952     -3.853328      5.003901
  H      -8.688148     -6.356189      3.266133
  H      -9.375734     -4.811592      2.875065
  H      -9.063444     -5.859721      0.772245
  H      -7.440225     -6.421850      1.135478
  H      -7.893670     -4.176544     -0.377982
  H      -6.448704     -4.364339      0.622672
  H      -9.009273     -3.010968      1.609665
  H      -7.577149     -2.151124      1.044671
  H      -6.175800     -3.019337      2.763839
  H      -7.614177     -2.425178      3.572465
  H      -3.196276     -1.237816      9.656952
  H      -2.859623      0.151966      8.590989
  H      -1.560619     -0.611937      9.506137
  H      -1.767344     -1.283562      7.061615
  H      -2.257568     -3.374649      9.052083
  H      -0.661385     -2.936013      8.453910
  H      -1.736170     -3.470396      6.062265
  H      -0.926493     -4.679900      7.048094
  H      -1.835731     -6.680938      7.484886
  H      -3.578111     -6.994313      7.462450
  H      -2.704315     -6.961316      9.754611
  H      -1.950513     -5.393995      9.522468
  H      -4.636020     -5.899387     10.499102
  H      -3.890458     -4.327583     10.202440
  H      -5.960974     -4.488119      8.868493
  H      -5.448506     -6.028150      8.185384
  H      -4.190159     -3.267842      7.700196
  H      -5.080751     -4.246977      6.561663
  N      -4.776576     -2.945284      4.696988
  N      -5.269092     -1.992469      5.337943
  H      -4.983234     -1.066344      4.962466
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.089214919674
  N      -3.394360     -3.800344      2.240076
  C      -3.251180     -4.830520      1.214476
  C      -2.753781     -6.130278      1.822261
  N      -3.639015     -6.506872      2.939937
  C      -4.892976     -7.154960      2.504430
  C      -6.007673     -6.745390      3.455554
  N      -6.059059     -5.282625      3.549890
  Mo     -4.274385     -4.491181      3.916916
  N      -3.260189     -5.344816      5.434370
  C      -2.245966     -6.273110      4.920601
  C      -2.918770     -7.262412      3.985134
  H      -1.754525     -6.839651      5.723738
  H      -1.428434     -5.747251      4.387686
  H      -3.652957     -7.850776      4.553088
  H      -2.193798     -7.958804      3.525104
  H      -6.956788     -7.172591      3.102995
  H      -5.819882     -7.213853      4.442983
  H      -5.132525     -6.798322      1.493562
  H      -4.772224     -8.253480      2.461911
  H      -2.562303     -4.542413      0.410618
  H      -4.227688     -5.011966      0.718557
  H      -1.747199     -5.963547      2.234688
  H      -2.694572     -6.948067      1.077522
  C       1.265449     -1.341631      2.673510
  N      -0.004868     -0.670748      2.925285
  C      -0.856844     -1.384100      3.878141
  C      -1.537606     -2.655493      3.351870
  C      -2.552588     -2.563277      2.177390
  C      -1.773443     -2.403913      0.849110
  C      -2.631484     -2.115970     -0.389864
  C      -3.558271     -0.921061     -0.166890
  C      -4.377057     -1.120741      1.107228
  C      -3.457082     -1.318066      2.309940
  C     -10.293717     -6.092882      6.095290
  N      -8.983795     -6.580004      5.680708
  C      -7.895113     -5.639590      5.973650
  C      -7.845016     -4.410798      5.066062
  C      -7.397597     -4.608127      3.593006
  C      -8.477493     -5.379718      2.801537
  C      -8.183341     -5.532930      1.303360
  C      -7.599518     -4.242437      0.689720
  C      -7.944915     -3.043037      1.571000
  C      -7.267424     -3.193140      2.935617
  C      -2.445720     -0.806587      8.882862
  N      -2.327334     -1.737544      7.765433
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  C      -1.844024     -4.041985      6.989682
  C      -3.097092     -4.968496      6.878945
  C      -2.865515     -6.239183      7.745795
  C      -2.891184     -5.979544      9.258029
  C      -4.174793     -5.252987      9.721273
  C      -5.104050     -5.015606      8.535591
  C      -4.405424     -4.295126      7.378850
  H       1.823373     -1.597165      3.599730
  H       1.902552     -0.702096      2.047521
  H       1.093826     -2.277755      2.122879
  H       0.180714      0.264386      3.289709
  H      -0.279727     -1.686906      4.784084
  H      -1.631649     -0.684572      4.225045
  H      -0.780503     -3.414151      3.084569
  H      -2.066157     -3.076091      4.226736
  H      -1.118650     -3.275618      0.684940
  H      -1.096367     -1.550336      1.013919
  H      -1.972291     -1.934964     -1.254417
  H      -3.252699     -2.988824     -0.653660
  H      -4.211396     -0.774236     -1.042754
  H      -2.953357     -0.000868     -0.062487
  H      -5.038739     -0.257591      1.280341
  H      -5.029089     -2.004300      1.001756
  H      -4.038873     -1.402613      3.228775
  H      -2.812985     -0.428428      2.409072
  H     -10.323535     -5.751573      7.151478
  H     -10.600895     -5.242662      5.466658
  H     -11.040451     -6.886026      5.963133
  H      -8.793022     -7.460226      6.162958
  H      -7.949911     -5.276335      7.022998
  H      -6.942852     -6.184598      5.889998
  H      -7.135636     -3.697313      5.522115
  H      -8.822732     -3.898140      5.066701
  H      -8.712838     -6.341449      3.275124
  H      -9.400761     -4.789083      2.921472
  H      -9.124867     -5.800932      0.795802
  H      -7.498214     -6.376899      1.125126
  H      -7.959410     -4.105235     -0.341985
  H      -6.500490     -4.317863      0.632828
  H      -9.041371     -2.962098      1.673251
  H      -7.609583     -2.101551      1.107685
  H      -6.194719     -2.990684      2.803588
  H      -7.630970     -2.423759      3.633899
  H      -3.162995     -1.192510      9.619434
  H      -2.820883      0.163583      8.534631
  H      -1.508034     -0.619477      9.424630
  H      -1.795655     -1.315469      7.003196
  H      -2.278948     -3.364504      9.030135
  H      -0.681360     -2.937028      8.430494
  H      -1.759569     -3.481337      6.048711
  H      -0.950538     -4.688450      7.030164
  H      -1.893957     -6.693604      7.511904
  H      -3.634945     -6.980045      7.480993
  H      -2.785133     -6.944907      9.776856
  H      -2.000938     -5.398919      9.537476
  H      -4.690392     -5.836832     10.498967
  H      -3.921390     -4.285267     10.181598
  H      -5.986345     -4.433841      8.839989
  H      -5.489005     -5.986591      8.188529
  H      -4.205290     -3.251767      7.651239
  H      -5.099091     -4.238964      6.536616
  N      -4.774054     -2.939780      4.684006
  N      -5.258873     -1.982694      5.318860
  H      -4.948724     -1.066287      4.942308
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.089760584856
  N      -3.388014     -3.793781      2.223680
  C      -3.244519     -4.827066      1.202013
  C      -2.762099     -6.128276      1.820046
  N      -3.657078     -6.486546      2.939047
  C      -4.909591     -7.136615      2.494000
  C      -6.020441     -6.728727      3.448860
  N      -6.064198     -5.266525      3.544010
  Mo     -4.275751     -4.476836      3.906855
  N      -3.284751     -5.337783      5.440299
  C      -2.277913     -6.279778      4.929586
  C      -2.954632     -7.255864      3.986978
  H      -1.798572     -6.857964      5.730186
  H      -1.451347     -5.758949      4.405863
  H      -3.704185     -7.830151      4.550141
  H      -2.240569     -7.965556      3.531148
  H      -6.973542     -7.151385      3.099929
  H      -5.830994     -7.196464      4.436333
  H      -5.145650     -6.774711      1.483496
  H      -4.785117     -8.233830      2.448669
  H      -2.540347     -4.544737      0.407950
  H      -4.216501     -4.999866      0.695548
  H      -1.756332     -5.967353      2.236932
  H      -2.708592     -6.954226      1.085020
  C       1.262063     -1.364968      2.700324
  N      -0.007750     -0.687209      2.935374
  C      -0.873906     -1.390514      3.883702
  C      -1.547228     -2.660065      3.347140
  C      -2.549973     -2.558889      2.163923
  C      -1.760272     -2.397776      0.844536
  C      -2.605205     -2.098831     -0.398567
  C      -3.527626     -0.901826     -0.174999
  C      -4.356803     -1.106909      1.090837
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  C     -10.213480     -6.283550      6.048506
  N      -8.876959     -6.687298      5.632756
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  C      -8.193061     -5.503680      1.316269
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  C      -7.990081     -3.016208      1.622665
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  N      -2.259913     -1.734903      7.730218
  C      -1.730350     -3.035064      8.142813
  C      -1.835836     -4.069078      7.011088
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  H       1.809416     -1.620041      3.632697
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  H       1.091140     -2.301312      2.150810
  H       0.176982      0.249563      3.295383
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  H      -0.786484     -3.415560      3.083454
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  H      -1.110204     -3.271715      0.678467
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  H      -1.936893     -1.914780     -1.254576
  H      -3.225746     -2.966689     -0.672951
  H      -4.174276     -0.750681     -1.053160
  H      -2.921319      0.013933     -0.061847
  H      -5.021375     -0.246870      1.264707
  H      -5.003074     -1.991579      0.972031
  H      -4.040522     -1.403341      3.212859
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  H     -10.268870     -5.987274      7.106993
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  H     -10.917635     -7.099405      5.880563
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  H      -7.916493     -5.383525      7.016509
  H      -6.859660     -6.202885      5.864878
  H      -7.161839     -3.736424      5.561554
  H      -8.843474     -3.986006      5.107512
  H      -8.685354     -6.354153      3.275679
  H      -9.410044     -4.809449      2.955963
  H      -9.135792     -5.774933      0.811615
  H      -7.497577     -6.334273      1.119902
  H      -8.000094     -4.045823     -0.303220
  H      -6.530291     -4.256443      0.656361
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  H      -7.670451     -2.063424      1.170616
  H      -6.238576     -2.944949      2.851797
  H      -7.692632     -2.430805      3.696113
  H      -3.039740     -1.098676      9.557484
  H      -2.610021      0.215842      8.438378
  H      -1.320406     -0.658217      9.331884
  H      -1.690981     -1.375694      6.963205
  H      -2.304642     -3.350934      9.027361
  H      -0.662824     -2.970026      8.477982
  H      -1.721756     -3.511290      6.071587
  H      -0.964038     -4.745889      7.062836
  H      -1.992528     -6.732340      7.541385
  H      -3.751779     -6.950077      7.496844
  H      -2.931554     -6.931617      9.798122
  H      -2.059761     -5.422171      9.561517
  H      -4.786984     -5.709432     10.510693
  H      -3.939819     -4.191720     10.169539
  H      -6.015554     -4.270536      8.831614
  H      -5.593505     -5.868105      8.202516
  H      -4.178645     -3.185049      7.633571
  H      -5.108014     -4.163463      6.522134
  N      -4.780213     -2.940662      4.680115
  N      -5.260672     -1.982646      5.312453
  H      -4.933731     -1.072777      4.945462
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.091264917090
  N      -3.357865     -3.809723      2.246511
  C      -3.211094     -4.832069      1.215117
  C      -2.748521     -6.142133      1.824484
  N      -3.655647     -6.504526      2.929947
  C      -4.906843     -7.144094      2.468612
  C      -6.028442     -6.738012      3.410220
  N      -6.068100     -5.277114      3.514614
  Mo     -4.281040     -4.494002      3.906122
  N      -3.295696     -5.362424      5.439170
  C      -2.289396     -6.305596      4.932140
  C      -2.964759     -7.276772      3.982493
  H      -1.820477     -6.886937      5.736984
  H      -1.456126     -5.787437      4.416226
  H      -3.720907     -7.847930      4.539659
  H      -2.250880     -7.989939      3.530861
  H      -6.978309     -7.152177      3.045326
  H      -5.855903     -7.215318      4.396719
  H      -5.127470     -6.775376      1.456839
  H      -4.787839     -8.241794      2.419175
  H      -2.493501     -4.549354      0.435202
  H      -4.177004     -4.990454      0.692996
  H      -1.745445     -5.996196      2.252242
  H      -2.696648     -6.960387      1.080936
  C       1.253104     -1.331960      2.703223
  N      -0.016834     -0.654378      2.943314
  C      -0.879928     -1.357520      3.894319
  C      -1.541972     -2.636356      3.367736
  C      -2.548054     -2.553079      2.185419
  C      -1.763100     -2.367235      0.864447
  C      -2.619333     -2.084641     -0.377165
  C      -3.579410     -0.914343     -0.150685
  C      -4.398391     -1.142421      1.118592
  C      -3.477974     -1.327691      2.322823
  C     -10.197268     -6.213135      6.081975
  N      -8.856848     -6.640085      5.698918
  C      -7.823772     -5.633492      5.987196
  C      -7.836978     -4.411805      5.064492
  C      -7.404852     -4.603537      3.586676
  C      -8.493180     -5.370942      2.802288
  C      -8.205643     -5.526358      1.301691
  C      -7.612139     -4.241812      0.686073
  C      -7.953196     -3.037804      1.562236
  C      -7.286493     -3.185176      2.933794
  C      -2.296253     -0.799025      8.812160
  N      -2.286952     -1.764127      7.728595
  C      -1.749740     -3.056984      8.140237
  C      -1.852222     -4.081986      7.003819
  C      -3.131201     -4.977982      6.884546
  C      -2.943750     -6.247310      7.762706
  C      -2.958219     -5.975468      9.274574
  C      -4.204679     -5.174031      9.732877
  C      -5.138569     -4.924546      8.550360
  C      -4.422552     -4.256221      7.371392
  H       1.800000     -1.595365      3.634536
  H       1.901393     -0.693544      2.087583
  H       1.082783     -2.264590      2.145262
  H       0.169160      0.282668      3.302619
  H      -0.317216     -1.646635      4.813636
  H      -1.663422     -0.656322      4.215879
  H      -0.775541     -3.386754      3.107642
  H      -2.083466     -3.068421      4.231221
  H      -1.088358     -3.223968      0.695716
  H      -1.104933     -1.501834      1.041292
  H      -1.956791     -1.877485     -1.233749
  H      -3.214540     -2.969558     -0.655025
  H      -4.234265     -0.780586     -1.026661
  H      -2.999136      0.019834     -0.041066
  H      -5.084220     -0.298050      1.295698
  H      -5.025405     -2.042155      1.003915
  H      -4.062393     -1.430121      3.241863
  H      -2.851140     -0.426126      2.428447
  H     -10.260810     -5.835783      7.130141
  H     -10.541802     -5.401771      5.418405
  H     -10.898778     -7.055504      5.968608
  H      -8.631619     -7.500822      6.203567
  H      -7.904417     -5.260345      7.033957
  H      -6.841511     -6.123444      5.915360
  H      -7.156494     -3.668727      5.506485
  H      -8.834856     -3.941593      5.072487
  H      -8.723849     -6.332158      3.279448
  H      -9.413334     -4.776288      2.926971
  H      -9.150292     -5.785922      0.796041
  H      -7.528171     -6.375593      1.122430
  H      -7.971558     -4.103452     -0.345549
  H      -6.513504     -4.325577      0.628162
  H      -9.049698     -2.949221      1.657216
  H      -7.610477     -2.100427      1.096523
  H      -6.216838     -2.968900      2.814430
  H      -7.669698     -2.425135      3.630845
  H      -3.045353     -1.120404      9.557273
  H      -2.608323      0.183168      8.428356
  H      -1.314950     -0.704175      9.317969
  H      -1.726953     -1.403208      6.953179
  H      -2.319796     -3.380050      9.024354
  H      -0.687699     -2.983153      8.473963
  H      -1.752431     -3.516486      6.066648
  H      -0.976689     -4.748342      7.044055
  H      -1.988174     -6.742970      7.532255
  H      -3.742533     -6.962373      7.501934
  H      -2.907138     -6.943514      9.797658
  H      -2.034045     -5.442651      9.553538
  H      -4.740462     -5.713710     10.530408
  H      -3.899748     -4.204516     10.167429
  H      -5.993733     -4.297411      8.853106
  H      -5.569278     -5.889683      8.232029
  H      -4.187040     -3.210289      7.619554
  H      -5.120567     -4.203920      6.530750
  N      -4.779658     -2.953848      4.671830
  N      -5.254380     -1.990854      5.302087
  H      -4.906969     -1.084852      4.943405
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.092104958891
  N      -3.349977     -3.817808      2.251756
  C      -3.206761     -4.840292      1.220945
  C      -2.763515     -6.153810      1.837324
  N      -3.678930     -6.499283      2.940102
  C      -4.929615     -7.133833      2.473092
  C      -6.053706     -6.721257      3.406163
  N      -6.085591     -5.259304      3.504837
  Mo     -4.294373     -4.485667      3.905739
  N      -3.316713     -5.351278      5.447544
  C      -2.316162     -6.304303      4.945438
  C      -2.998611     -7.273623      3.998826
  H      -1.855170     -6.889435      5.753984
  H      -1.477452     -5.795239      4.430007
  H      -3.761251     -7.832519      4.558509
  H      -2.291203     -7.998020      3.554353
  H      -7.000784     -7.132211      3.036686
  H      -5.890580     -7.197295      4.394174
  H      -5.142234     -6.764426      1.460893
  H      -4.814492     -8.232142      2.425743
  H      -2.474916     -4.567199      0.452027
  H      -4.167467     -4.986834      0.686578
  H      -1.760606     -6.019759      2.266775
  H      -2.719376     -6.974872      1.097489
  C       1.245597     -1.302384      2.739086
  N      -0.028097     -0.627517      2.963062
  C      -0.902375     -1.332699      3.901891
  C      -1.548417     -2.617842      3.371227
  C      -2.544547     -2.559406      2.176101
  C      -1.748931     -2.395657      0.859155
  C      -2.594254     -2.142678     -0.397174
  C      -3.563261     -0.974248     -0.203012
  C      -4.390713     -1.182498      1.063784
  C      -3.478314     -1.334672      2.279034
  C     -10.147469     -6.296884      6.026492
  N      -8.780899     -6.666864      5.682214
  C      -7.801983     -5.615656      5.991763
  C      -7.849773     -4.396771      5.066525
  C      -7.419937     -4.582056      3.587890
  C      -8.518476     -5.335060      2.803602
  C      -8.236250     -5.486866      1.300917
  C      -7.623767     -4.210058      0.690321
  C      -7.952508     -3.005288      1.568408
  C      -7.296788     -3.161245      2.943776
  C      -2.220925     -0.788147      8.870061
  N      -2.308548     -1.758118      7.781749
  C      -1.741261     -3.056820      8.144498
  C      -1.874578     -4.066249      6.991879
  C      -3.145341     -4.967888      6.890310
  C      -2.933286     -6.234822      7.758985
  C      -2.943186     -5.979169      9.272702
  C      -4.189141     -5.197816      9.740516
  C      -5.132672     -4.952049      8.564923
  C      -4.439740     -4.269158      7.386012
  H       1.776731     -1.570519      3.677537
  H       1.902660     -0.658301      2.138376
  H       1.085574     -2.232009      2.172303
  H       0.151691      0.309542      3.325692
  H      -0.351153     -1.614458      4.829857
  H      -1.694786     -0.634719      4.210654
  H      -0.772734     -3.363786      3.125176
  H      -2.095371     -3.046720      4.227856
  H      -1.070018     -3.252740      0.712526
  H      -1.096770     -1.523321      1.026194
  H      -1.924540     -1.946192     -1.249524
  H      -3.180144     -3.037413     -0.666472
  H      -4.211837     -0.864519     -1.087166
  H      -2.991132     -0.032795     -0.106814
  H      -5.083332     -0.339893      1.218090
  H      -5.009335     -2.090490      0.962507
  H      -4.069488     -1.419032      3.193869
  H      -2.856214     -0.427983      2.369231
  H     -10.255320     -5.921571      7.069855
  H     -10.509673     -5.502579      5.351782
  H     -10.806015     -7.168018      5.896795
  H      -8.529276     -7.515160      6.197117
  H      -7.919907     -5.245071      7.034634
  H      -6.798518     -6.063050      5.941321
  H      -7.185559     -3.636514      5.505712
  H      -8.859117     -3.951646      5.075934
  H      -8.754379     -6.296773      3.277868
  H      -9.431569     -4.731773      2.932777
  H      -9.184115     -5.728872      0.796347
  H      -7.571771     -6.343889      1.116042
  H      -7.979438     -4.063378     -0.340571
  H      -6.527530     -4.308490      0.633929
  H      -9.047330     -2.903685      1.658344
  H      -7.595935     -2.072440      1.106094
  H      -6.227026     -2.945782      2.836343
  H      -7.688769     -2.405593      3.640615
  H      -2.883400     -1.105803      9.677271
  H      -2.569678      0.192748      8.525416
  H      -1.206616     -0.685360      9.281655
  H      -1.810503     -1.400493      6.961271
  H      -2.271517     -3.396396      9.045923
  H      -0.671816     -2.975383      8.440770
  H      -1.809559     -3.489414      6.057892
  H      -0.991953     -4.727443      6.995005
  H      -1.976099     -6.714217      7.521847
  H      -3.720321     -6.955453      7.495895
  H      -2.883476     -6.949359      9.785622
  H      -2.026659     -5.445501      9.555322
  H      -4.708523     -5.745173     10.538960
  H      -3.894218     -4.233248     10.176076
  H      -5.989909     -4.339730      8.876493
  H      -5.552532     -5.914330      8.243384
  H      -4.222305     -3.224924      7.632998
  H      -5.141579     -4.229000      6.547719
  N      -4.795479     -2.937516      4.674948
  N      -5.265623     -1.964633      5.302326
  H      -4.912896     -1.056874      4.944034
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.093121943361
  N      -3.327352     -3.826262      2.272023
  C      -3.181599     -4.838941      1.232645
  C      -2.764573     -6.163217      1.843992
  N      -3.695483     -6.505363      2.934418
  C      -4.945770     -7.127259      2.450976
  C      -6.074182     -6.713283      3.376405
  N      -6.095588     -5.252707      3.482693
  Mo     -4.303321     -4.492548      3.903852
  N      -3.340657     -5.368530      5.448748
  C      -2.347894     -6.331262      4.950670
  C      -3.034526     -7.289388      3.997240
  H      -1.901410     -6.924694      5.760667
  H      -1.499049     -5.830466      4.444010
  H      -3.808856     -7.839234      4.550238
  H      -2.333388     -8.022584      3.557520
  H      -7.021736     -7.113090      2.994590
  H      -5.926885     -7.198116      4.362909
  H      -5.145128     -6.749053      1.439400
  H      -4.837865     -8.226286      2.397244
  H      -2.430027     -4.567872      0.481801
  H      -4.133446     -4.967560      0.677365
  H      -1.763996     -6.047506      2.284583
  H      -2.725047     -6.979126      1.097570
  C       1.235608     -1.278134      2.761820
  N      -0.038817     -0.602313      2.980297
  C      -0.917631     -1.305623      3.916350
  C      -1.551194     -2.597773      3.390108
  C      -2.544128     -2.554354      2.192851
  C      -1.746490     -2.379271      0.877537
  C      -2.589684     -2.135250     -0.382008
  C      -3.580083     -0.984522     -0.190280
  C      -4.407822     -1.205340      1.074691
  C      -3.495571     -1.343187      2.291518
  C     -10.072047     -6.373354      6.002050
  N      -8.687632     -6.692125      5.676911
  C      -7.752846     -5.605543      5.988616
  C      -7.839571     -4.391517      5.062687
  C      -7.426810     -4.573741      3.579101
  C      -8.531445     -5.331376      2.805480
  C      -8.257140     -5.492763      1.301657
  C      -7.642464     -4.220524      0.681052
  C      -7.968458     -3.007809      1.550289
  C      -7.315760     -3.152836      2.929752
  C      -2.119695     -0.804594      8.849953
  N      -2.261032     -1.776931      7.766755
  C      -1.721166     -3.087959      8.131273
  C      -1.876764     -4.096187      6.981957
  C      -3.164635     -4.974952      6.889025
  C      -2.987325     -6.238679      7.773377
  C      -2.991815     -5.966065      9.284949
  C      -4.209234     -5.130518      9.744837
  C      -5.152833     -4.879080      8.571143
  C      -4.444607     -4.239052      7.374898
  H       1.758881     -1.553720      3.702873
  H       1.898410     -0.630683      2.171135
  H       1.079441     -2.203501      2.187126
  H       0.140301      0.334970      3.342770
  H      -0.373552     -1.576817      4.851725
  H      -1.716634     -0.609651      4.211962
  H      -0.768726     -3.338456      3.149498
  H      -2.097189     -3.030169      4.244382
  H      -1.055019     -3.226179      0.731858
  H      -1.106400     -1.499195      1.048105
  H      -1.918253     -1.924544     -1.230282
  H      -3.158067     -3.038365     -0.658119
  H      -4.228016     -0.886658     -1.076106
  H      -3.025035     -0.033518     -0.094218
  H      -5.114066     -0.373825      1.227341
  H      -5.012695     -2.122394      0.972603
  H      -4.087071     -1.432067      3.205868
  H      -2.885806     -0.428274      2.380094
  H     -10.207639     -5.992374      7.037800
  H     -10.457731     -5.602940      5.315814
  H     -10.693238     -7.269974      5.875134
  H      -8.408835     -7.524667      6.200490
  H      -7.888770     -5.238430      7.029834
  H      -6.733085     -6.015962      5.941837
  H      -7.186868     -3.615558      5.492905
  H      -8.858531     -3.968377      5.083233
  H      -8.762274     -6.291170      3.287940
  H      -9.443405     -4.725915      2.935305
  H      -9.208827     -5.734710      0.801577
  H      -7.596160     -6.353630      1.118610
  H      -8.000095     -4.080612     -0.351290
  H      -6.545940     -4.321373      0.623369
  H      -9.063793     -2.903273      1.637260
  H      -7.609979     -2.078108      1.081071
  H      -6.247127     -2.923766      2.829632
  H      -7.721203     -2.399357      3.621747
  H      -2.783205     -1.093594      9.673762
  H      -2.437358      0.186145      8.501280
  H      -1.096139     -0.738815      9.242247
  H      -1.766566     -1.438891      6.935268
  H      -2.258989     -3.415028      9.032965
  H      -0.650252     -3.025350      8.427726
  H      -1.807813     -3.520607      6.047699
  H      -1.005779     -4.772275      6.979955
  H      -2.042906     -6.749609      7.542208
  H      -3.795999     -6.941731      7.518170
  H      -2.972087     -6.934568      9.807089
  H      -2.053035     -5.465248      9.564766
  H      -4.743754     -5.641907     10.560193
  H      -3.877501     -4.164454     10.157582
  H      -5.990264     -4.233949      8.877375
  H      -5.606691     -5.836882      8.269415
  H      -4.202500     -3.191378      7.596841
  H      -5.148575     -4.203033      6.539347
  N      -4.792071     -2.944814      4.673944
  N      -5.250311     -1.967870      5.301249
  H      -4.843765     -1.071303      4.977166
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.094069905763
  N      -3.308014     -3.841782      2.289037
  C      -3.156471     -4.849084      1.245025
  C      -2.764617     -6.180256      1.856424
  N      -3.711611     -6.512518      2.937807
  C      -4.961313     -7.122876      2.438262
  C      -6.093093     -6.710479      3.358294
  N      -6.103834     -5.250342      3.474088
  Mo     -4.307865     -4.499496      3.907614
  N      -3.355557     -5.384009      5.456963
  C      -2.376649     -6.364361      4.963590
  C      -3.071584     -7.309280      4.003758
  H      -1.946893     -6.967466      5.774784
  H      -1.515519     -5.877400      4.464393
  H      -3.858801     -7.846791      4.551153
  H      -2.380449     -8.054144      3.567732
  H      -7.039393     -7.099362      2.963499
  H      -5.963025     -7.203441      4.342502
  H      -5.150034     -6.732852      1.429102
  H      -4.858025     -8.221780      2.374139
  H      -2.382854     -4.582726      0.514810
  H      -4.095754     -4.963725      0.667679
  H      -1.765942     -6.081937      2.304887
  H      -2.731149     -6.994140      1.106689
  C       1.196409     -1.213888      2.785292
  N      -0.088368     -0.552275      2.987102
  C      -0.967104     -1.258069      3.922531
  C      -1.568724     -2.566865      3.402938
  C      -2.549797     -2.553948      2.197061
  C      -1.737920     -2.374372      0.890648
  C      -2.564135     -2.145125     -0.382114
  C      -3.577909     -1.012756     -0.208042
  C      -4.419217     -1.242497      1.045920
  C      -3.521634     -1.356966      2.274829
  C     -10.032616     -6.447369      5.960052
  N      -8.628945     -6.722301      5.668796
  C      -7.737538     -5.605206      5.989342
  C      -7.843327     -4.397104      5.064219
  C      -7.433053     -4.569992      3.580206
  C      -8.542422     -5.316194      2.800308
  C      -8.270850     -5.467676      1.294878
  C      -7.637184     -4.200746      0.685952
  C      -7.958353     -2.989498      1.557933
  C      -7.323904     -3.143673      2.944757
  C      -1.991000     -0.809709      8.816107
  N      -2.200572     -1.791633      7.754622
  C      -1.694896     -3.116345      8.126134
  C      -1.872776     -4.124259      6.982928
  C      -3.174720     -4.984871      6.897342
  C      -3.024765     -6.248701      7.790991
  C      -3.031430     -5.971374      9.301496
  C      -4.222296     -5.092536      9.753243
  C      -5.163793     -4.830288      8.581645
  C      -4.442686     -4.219926      7.378105
  H       1.710619     -1.482484      3.732636
  H       1.858937     -0.559527      2.202769
  H       1.059091     -2.140689      2.210055
  H       0.076063      0.390233      3.342212
  H      -0.430776     -1.506887      4.869441
  H      -1.782095     -0.571932      4.196516
  H      -0.768623     -3.293158      3.175591
  H      -2.120012     -3.008932      4.249585
  H      -1.032237     -3.211325      0.756838
  H      -1.112745     -1.485022      1.067348
  H      -1.881822     -1.922538     -1.218488
  H      -3.109934     -3.058020     -0.667878
  H      -4.215034     -0.931970     -1.102577
  H      -3.043117     -0.051723     -0.109812
  H      -5.144039     -0.424928      1.184633
  H      -5.003788     -2.171182      0.940253
  H      -4.124870     -1.445361      3.181066
  H      -2.926657     -0.432735      2.362607
  H     -10.208723     -6.050281      6.984016
  H     -10.427075     -5.707744      5.250428
  H     -10.619890     -7.368850      5.839694
  H      -8.335674     -7.535514      6.209786
  H      -7.906645     -5.238418      7.026658
  H      -6.703763     -5.982436      5.961040
  H      -7.204089     -3.613186      5.494599
  H      -8.868288     -3.988557      5.088747
  H      -8.771489     -6.279726      3.274420
  H      -9.450766     -4.706425      2.934882
  H      -9.226434     -5.690266      0.792966
  H      -7.622338     -6.336079      1.103382
  H      -7.986203     -4.051734     -0.347523
  H      -6.541722     -4.314226      0.635551
  H      -9.053925     -2.874581      1.633715
  H      -7.585709     -2.061496      1.096590
  H      -6.256009     -2.902593      2.866102
  H      -7.751114     -2.401909      3.636414
  H      -2.642412     -1.057383      9.671074
  H      -2.278974      0.186664      8.453879
  H      -0.944254     -0.774038      9.181961
  H      -1.714426     -1.484540      6.907228
  H      -2.241430     -3.427934      9.028287
  H      -0.621612     -3.072254      8.421941
  H      -1.800061     -3.552618      6.046988
  H      -1.013166     -4.814004      6.979008
  H      -2.089503     -6.783267      7.568140
  H      -3.847880     -6.938133      7.536360
  H      -3.050730     -6.941296      9.823875
  H      -2.075918     -5.503889      9.587489
  H      -4.767685     -5.574136     10.579957
  H      -3.860626     -4.127911     10.148550
  H      -5.983218     -4.158563      8.885210
  H      -5.645470     -5.780136      8.289833
  H      -4.181328     -3.172154      7.586530
  H      -5.148046     -4.182862      6.543579
  N      -4.784949     -2.956923      4.682742
  N      -5.232205     -1.976219      5.308900
  H      -4.766667     -1.093919      5.034093
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.094798946527
  N      -3.284880     -3.855863      2.308812
  C      -3.128445     -4.855935      1.258020
  C      -2.765809     -6.196131      1.868158
  N      -3.731933     -6.520595      2.936256
  C      -4.981137     -7.115599      2.417516
  C      -6.119357     -6.701281      3.327934
  N      -6.118272     -5.241233      3.451891
  Mo     -4.318046     -4.506785      3.907132
  N      -3.379254     -5.400143      5.460934
  C      -2.413218     -6.396940      4.974448
  C      -3.115079     -7.329177      4.007221
  H      -2.001070     -7.008814      5.788522
  H      -1.539106     -5.924414      4.483408
  H      -3.915913     -7.854704      4.546972
  H      -2.431981     -8.084903      3.576857
  H      -7.063167     -7.079151      2.917329
  H      -6.010078     -7.201418      4.310440
  H      -5.156114     -6.713584      1.410132
  H      -4.885944     -8.214696      2.343137
  H      -2.333010     -4.594882      0.549458
  H      -4.055342     -4.954411      0.657965
  H      -1.770151     -6.116889      2.328049
  H      -2.736517     -7.005261      1.113112
  C       1.161417     -1.139042      2.838024
  N      -0.136564     -0.496164      3.013297
  C      -1.019186     -1.208950      3.939384
  C      -1.585821     -2.533018      3.422667
  C      -2.549548     -2.554504      2.204247
  C      -1.718791     -2.378930      0.909240
  C      -2.522730     -2.175597     -0.381818
  C      -3.560864     -1.061535     -0.238758
  C      -4.419917     -1.292781      1.002368
  C      -3.543290     -1.373348      2.248554
  C      -9.984568     -6.500676      5.952538
  N      -8.570460     -6.735646      5.668667
  C      -7.709394     -5.592352      5.985241
  C      -7.840460     -4.389252      5.058614
  C      -7.443607     -4.556760      3.569892
  C      -8.562930     -5.295461      2.796222
  C      -8.303224     -5.445305      1.288304
  C      -7.653091     -4.186475      0.679670
  C      -7.962452     -2.971232      1.549561
  C      -7.336321     -3.127922      2.940282
  C      -1.902514     -0.830157      8.799893
  N      -2.172401     -1.816218      7.758610
  C      -1.674605     -3.147555      8.112543
  C      -1.882192     -4.145230      6.968124
  C      -3.189244     -4.994731      6.899052
  C      -3.046485     -6.253854      7.799170
  C      -3.039801     -5.968250      9.309824
  C      -4.207863     -5.062478      9.765091
  C      -5.161046     -4.804413      8.602570
  C      -4.446913     -4.216078      7.382483
  H       1.659064     -1.400492      3.795841
  H       1.826192     -0.474033      2.270272
  H       1.050425     -2.067337      2.259620
  H       0.007983      0.450857      3.365036
  H      -0.494797     -1.438060      4.897883
  H      -1.850752     -0.535035      4.192893
  H      -0.767268     -3.244842      3.213681
  H      -2.140797     -2.981274      4.260712
  H      -0.998001     -3.206289      0.797439
  H      -1.110844     -1.477928      1.087847
  H      -1.827286     -1.946580     -1.205214
  H      -3.044187     -3.101370     -0.672013
  H      -4.183122     -1.004718     -1.145472
  H      -3.047982     -0.088488     -0.142813
  H      -5.163756     -0.488803      1.117372
  H      -4.983731     -2.234290      0.897854
  H      -4.162906     -1.456144      3.144268
  H      -2.965349     -0.438028      2.331732
  H     -10.178270     -6.095013      6.969303
  H     -10.396857     -5.786104      5.229700
  H     -10.544510     -7.441752      5.844834
  H      -8.257460     -7.532335      6.221483
  H      -7.893052     -5.225991      7.022059
  H      -6.665102     -5.941264      5.959895
  H      -7.203954     -3.597799      5.481665
  H      -8.869977     -3.991484      5.096038
  H      -8.789772     -6.260672      3.268313
  H      -9.465943     -4.680200      2.937809
  H      -9.265691     -5.650533      0.791970
  H      -7.669677     -6.322685      1.088854
  H      -7.998928     -4.034162     -0.354389
  H      -6.559038     -4.313137      0.631690
  H      -9.056915     -2.845383      1.621396
  H      -7.578676     -2.047664      1.087869
  H      -6.269711     -2.878404      2.874621
  H      -7.777780     -2.392833      3.630206
  H      -2.508117     -1.056212      9.694050
  H      -2.190022      0.167108      8.442011
  H      -0.836559     -0.796274      9.120393
  H      -1.723333     -1.520357      6.887461
  H      -2.204393     -3.457909      9.025142
  H      -0.596081     -3.114083      8.384689
  H      -1.822426     -3.571939      6.032193
  H      -1.027980     -4.841531      6.946843
  H      -2.118882     -6.801274      7.573500
  H      -3.879938     -6.935194      7.553870
  H      -3.079500     -6.935564      9.835428
  H      -2.072016     -5.521435      9.589360
  H      -4.747970     -5.518753     10.610526
  H      -3.824051     -4.096444     10.136855
  H      -5.967245     -4.118390      8.908946
  H      -5.659383     -5.750812      8.326030
  H      -4.177130     -3.166822      7.574320
  H      -5.159918     -4.187065      6.553375
  N      -4.780548     -2.961013      4.682267
  N      -5.215494     -1.971674      5.305225
  H      -4.657329     -1.121496      5.117341
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.095477887923
  N      -3.262883     -3.868075      2.335973
  C      -3.104288     -4.862439      1.278156
  C      -2.765609     -6.210527      1.884919
  N      -3.746369     -6.528884      2.941755
  C      -4.995001     -7.110987      2.407679
  C      -6.139061     -6.695771      3.310923
  N      -6.129853     -5.234535      3.441364
  Mo     -4.325254     -4.514074      3.915013
  N      -3.392531     -5.414080      5.469968
  C      -2.440029     -6.427585      4.989771
  C      -3.148648     -7.348119      4.015696
  H      -2.043509     -7.047254      5.805639
  H      -1.554375     -5.969063      4.505653
  H      -3.961113     -7.863054      4.547655
  H      -2.472696     -8.112699      3.589678
  H      -7.079312     -7.065903      2.886772
  H      -6.046968     -7.200298      4.291411
  H      -5.160797     -6.697748      1.403317
  H      -4.905895     -8.209635      2.322252
  H      -2.292672     -4.606718      0.587364
  H      -4.021283     -4.947364      0.661755
  H      -1.773239     -6.147345      2.353013
  H      -2.740167     -7.014767      1.125342
  C       1.106529     -1.020321      2.886269
  N      -0.212129     -0.412218      3.030514
  C      -1.089680     -1.138158      3.951034
  C      -1.610804     -2.483785      3.442831
  C      -2.555852     -2.550404      2.211503
  C      -1.705388     -2.383115      0.927147
  C      -2.484527     -2.214640     -0.385132
  C      -3.549016     -1.121937     -0.281243
  C      -4.427339     -1.352834      0.947088
  C      -3.576093     -1.390193      2.213749
  C      -9.971096     -6.509141      5.940664
  N      -8.552870     -6.731142      5.664011
  C      -7.704373     -5.577688      5.981465
  C      -7.844900     -4.376765      5.053394
  C      -7.452136     -4.545097      3.562750
  C      -8.577584     -5.279161      2.793306
  C      -8.322622     -5.434540      1.284393
  C      -7.649472     -4.188291      0.674927
  C      -7.951377     -2.963536      1.534844
  C      -7.341513     -3.116251      2.934480
  C      -1.771347     -0.853166      8.777106
  N      -2.098461     -1.838650      7.758239
  C      -1.636918     -3.184617      8.108703
  C      -1.876680     -4.176173      6.967996
  C      -3.194506     -5.008102      6.907236
  C      -3.065231     -6.268393      7.807068
  C      -3.061228     -5.989543      9.317569
  C      -4.211875     -5.065427      9.768862
  C      -5.162271     -4.797710      8.607819
  C      -4.442887     -4.216822      7.389016
  H       1.591032     -1.260986      3.856137
  H       1.764249     -0.340721      2.327759
  H       1.033545     -1.955359      2.312797
  H      -0.099527      0.542478      3.373196
  H      -0.573070     -1.340966      4.919914
  H      -1.942295     -0.483846      4.185292
  H      -0.769288     -3.174541      3.254867
  H      -2.165856     -2.940509      4.275462
  H      -0.968048     -3.199358      0.844663
  H      -1.117283     -1.467632      1.102902
  H      -1.775134     -1.980709     -1.195898
  H      -2.979387     -3.155690     -0.674990
  H      -4.154522     -1.094717     -1.201565
  H      -3.060408     -0.134998     -0.191538
  H      -5.192554     -0.565267      1.031895
  H      -4.967724     -2.309241      0.847269
  H      -4.215104     -1.465170      3.097989
  H      -3.018997     -0.441072      2.288240
  H     -10.174338     -6.094762      6.950926
  H     -10.388950     -5.809878      5.205940
  H     -10.518366     -7.457418      5.843752
  H      -8.235079     -7.518891      6.228483
  H      -7.898053     -5.211982      7.016589
  H      -6.655908     -5.914896      5.958947
  H      -7.206287     -3.583217      5.472468
  H      -8.874698     -3.980487      5.097701
  H      -8.806211     -6.244277      3.265502
  H      -9.475665     -4.657082      2.935521
  H      -9.290143     -5.620499      0.789510
  H      -7.706449     -6.324087      1.083050
  H      -7.984067     -4.037584     -0.363646
  H      -6.556994     -4.331467      0.639119
  H      -9.045170     -2.825918      1.596003
  H      -7.553743     -2.047203      1.070346
  H      -6.275851     -2.859992      2.887368
  H      -7.800158     -2.384468      3.616897
  H      -2.350139     -1.051605      9.700840
  H      -2.037711      0.152362      8.416046
  H      -0.693648     -0.839900      9.067940
  H      -1.669260     -1.561579      6.871150
  H      -2.164840     -3.482553      9.026489
  H      -0.552067     -3.180822      8.367568
  H      -1.815177     -3.604283      6.031468
  H      -1.034433     -4.887186      6.938318
  H      -2.143051     -6.823415      7.585996
  H      -3.902352     -6.940161      7.557707
  H      -3.122850     -6.958886      9.836660
  H      -2.088608     -5.563997      9.604599
  H      -4.751951     -5.507138     10.618875
  H      -3.814133     -4.103035     10.129252
  H      -5.958344     -4.101077      8.912751
  H      -5.671023     -5.736001      8.332034
  H      -4.166125     -3.172296      7.581645
  H      -5.154417     -4.181361      6.559308
  N      -4.766081     -2.959139      4.687830
  N      -5.185336     -1.957171      5.304540
  H      -4.532189     -1.157728      5.228776
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.096223064655
  N      -3.240837     -3.881598      2.359540
  C      -3.081861     -4.871152      1.293638
  C      -2.768071     -6.229435      1.893995
  N      -3.764622     -6.543998      2.938235
  C      -5.013343     -7.110421      2.385273
  C      -6.163523     -6.695548      3.282687
  N      -6.146179     -5.232529      3.423066
  Mo     -4.336472     -4.529281      3.918249
  N      -3.414160     -5.442388      5.473836
  C      -2.476169     -6.473845      4.998888
  C      -3.189825     -7.378571      4.013749
  H      -2.095821     -7.103229      5.814651
  H      -1.578787     -6.028477      4.523371
  H      -4.016444     -7.883026      4.533600
  H      -2.520931     -8.151029      3.590959
  H      -7.100791     -7.057467      2.845438
  H      -6.085722     -7.205697      4.260603
  H      -5.169912     -6.682405      1.385116
  H      -4.931389     -8.208228      2.285369
  H      -2.255835     -4.620253      0.618611
  H      -3.991261     -4.940996      0.663017
  H      -1.779690     -6.182882      2.372580
  H      -2.745606     -7.027431      1.128484
  C       1.044627     -0.899576      2.945175
  N      -0.297135     -0.334554      3.047243
  C      -1.168943     -1.072414      3.963113
  C      -1.638064     -2.440975      3.466368
  C      -2.554586     -2.552313      2.217971
  C      -1.672061     -2.401902      0.953121
  C      -2.408948     -2.261213     -0.385598
  C      -3.488733     -1.181803     -0.329565
  C      -4.400874     -1.407418      0.874495
  C      -3.592637     -1.409391      2.169537
  C      -9.959928     -6.508121      5.967824
  N      -8.546810     -6.732916      5.669567
  C      -7.692534     -5.577938      5.975942
  C      -7.846515     -4.374525      5.049530
  C      -7.463739     -4.536013      3.553586
  C      -8.597767     -5.255095      2.785692
  C      -8.353743     -5.398311      1.273437
  C      -7.656072     -4.161546      0.675105
  C      -7.945766     -2.937489      1.538651
  C      -7.346396     -3.102837      2.940937
  C      -1.736208     -0.880904      8.744243
  N      -2.088758     -1.877833      7.748920
  C      -1.612964     -3.216933      8.084711
  C      -1.875226     -4.204677      6.947285
  C      -3.197139     -5.029565      6.908549
  C      -3.065705     -6.283245      7.814045
  C      -3.041543     -5.994782      9.325015
  C      -4.173353     -5.050672      9.784915
  C      -5.142736     -4.790026      8.636628
  C      -4.433579     -4.226231      7.399881
  H       1.513436     -1.105497      3.930868
  H       1.692466     -0.207973      2.389872
  H       1.016715     -1.847061      2.388130
  H      -0.224669      0.629926      3.373197
  H      -0.662507     -1.245049      4.943350
  H      -2.043981     -0.440433      4.173987
  H      -0.772312     -3.107748      3.305134
  H      -2.196813     -2.905374      4.291545
  H      -0.926386     -3.212837      0.908172
  H      -1.098146     -1.478143      1.130625
  H      -1.675971     -2.028904     -1.175001
  H      -2.882549     -3.210699     -0.679564
  H      -4.065577     -1.176354     -1.267821
  H      -3.017449     -0.187457     -0.238746
  H      -5.180556     -0.631422      0.921965
  H      -4.923845     -2.373417      0.771868
  H      -4.260947     -1.472569      3.033700
  H      -3.052006     -0.450999      2.242213
  H     -10.144223     -6.083900      6.977816
  H     -10.391466     -5.817120      5.230224
  H     -10.508364     -7.457657      5.891173
  H      -8.221495     -7.516547      6.238482
  H      -7.874757     -5.214358      7.013132
  H      -6.644134     -5.913744      5.939058
  H      -7.199783     -3.583462      5.463979
  H      -8.875152     -3.977400      5.107207
  H      -8.830191     -6.223602      3.246905
  H      -9.489686     -4.627623      2.939593
  H      -9.327990     -5.554691      0.783132
  H      -7.760151     -6.298858      1.056370
  H      -7.980890     -4.000734     -0.363968
  H      -6.565832     -4.323594      0.647382
  H      -9.037988     -2.787964      1.596312
  H      -7.535585     -2.025114      1.079009
  H      -6.281577     -2.844432      2.906541
  H      -7.814413     -2.379889      3.626085
  H      -2.261591     -1.080232      9.694019
  H      -2.032360      0.116340      8.394578
  H      -0.645771     -0.839760      8.991929
  H      -1.701633     -1.603249      6.842196
  H      -2.114052     -3.519204      9.016156
  H      -0.524451     -3.212373      8.312815
  H      -1.827000     -3.633743      6.008953
  H      -1.037437     -4.919062      6.902034
  H      -2.148891     -6.843770      7.585324
  H      -3.910397     -6.950268      7.578266
  H      -3.113274     -6.960272      9.848812
  H      -2.058833     -5.582475      9.599165
  H      -4.700027     -5.470368     10.655309
  H      -3.756570     -4.085328     10.117852
  H      -5.925477     -4.080077      8.947062
  H      -5.667180     -5.725711      8.377903
  H      -4.145975     -3.182476      7.585526
  H      -5.155181     -4.192696      6.577712
  N      -4.753747     -2.967829      4.688879
  N      -5.156573     -1.952969      5.298207
  H      -4.423151     -1.224799      5.363431
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.097096553741
  N      -3.210826     -3.895802      2.383474
  C      -3.051391     -4.883096      1.312069
  C      -2.762591     -6.250318      1.905496
  N      -3.773708     -6.559915      2.937390
  C      -5.024873     -7.107469      2.368084
  C      -6.178639     -6.691388      3.262094
  N      -6.151066     -5.227796      3.412642
  Mo     -4.334886     -4.544427      3.924703
  N      -3.424542     -5.474649      5.479037
  C      -2.503076     -6.525831      5.009984
  C      -3.222880     -7.411555      4.013127
  H      -2.142723     -7.166384      5.826281
  H      -1.592560     -6.095817      4.544512
  H      -4.064422     -7.903834      4.520458
  H      -2.563038     -8.192771      3.592533
  H      -7.115711     -7.042295      2.814424
  H      -6.111186     -7.208509      4.237375
  H      -5.172432     -6.664384      1.372624
  H      -4.952538     -8.204578      2.254525
  H      -2.213259     -4.637996      0.649666
  H      -3.954945     -4.938021      0.670113
  H      -1.778523     -6.220325      2.394978
  H      -2.743426     -7.042750      1.134754
  C       0.983928     -0.774279      2.977363
  N      -0.378904     -0.255840      3.046851
  C      -1.237300     -1.005937      3.965405
  C      -1.655863     -2.396763      3.484463
  C      -2.552264     -2.551524      2.224792
  C      -1.649654     -2.407406      0.971921
  C      -2.359679     -2.292278     -0.384876
  C      -3.461352     -1.232325     -0.363066
  C      -4.393903     -1.463094      0.825502
  C      -3.613917     -1.432428      2.139214
  C      -9.953430     -6.463931      5.987186
  N      -8.549262     -6.710384      5.669594
  C      -7.677160     -5.566681      5.972863
  C      -7.834465     -4.358662      5.049881
  C      -7.462672     -4.521789      3.549569
  C      -8.605343     -5.233799      2.790718
  C      -8.373043     -5.380276      1.275909
  C      -7.652560     -4.158173      0.675602
  C      -7.930642     -2.925510      1.530981
  C      -7.339562     -3.088991      2.937881
  C      -1.710110     -0.906436      8.711929
  N      -2.075358     -1.913782      7.732192
  C      -1.592949     -3.247812      8.069188
  C      -1.866415     -4.241698      6.938533
  C      -3.194987     -5.056439      6.911538
  C      -3.069014     -6.304926      7.822532
  C      -3.040189     -6.010086      9.332542
  C      -4.161067     -5.052930      9.789286
  C      -5.134708     -4.795269      8.643707
  C      -4.423154     -4.241642      7.402515
  H       1.444264     -0.940800      3.975085
  H       1.615769     -0.072717      2.415989
  H       0.997356     -1.735087      2.442107
  H      -0.346767      0.717581      3.352393
  H      -0.734617     -1.147134      4.952681
  H      -2.134104     -0.399153      4.158165
  H      -0.767719     -3.036912      3.343230
  H      -2.213394     -2.868149      4.307291
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  H      -1.091944     -1.473025      1.146995
  H      -1.612291     -2.053392     -1.159622
  H      -2.810960     -3.251928     -0.680550
  H      -4.019762     -1.247275     -1.312873
  H      -3.010331     -0.227961     -0.273440
  H      -5.189411     -0.701667      0.847064
  H      -4.898105     -2.439345      0.722259
  H      -4.300743     -1.491931      2.991669
  H      -3.093431     -0.461841      2.206350
  H     -10.113795     -6.037824      6.999879
  H     -10.387813     -5.765927      5.256769
  H     -10.515574     -7.404415      5.918718
  H      -8.227452     -7.499661      6.233605
  H      -7.843280     -5.206516      7.012430
  H      -6.633058     -5.912970      5.921487
  H      -7.177498     -3.573627      5.459775
  H      -8.859569     -3.955976      5.117316
  H      -8.843056     -6.200904      3.252845
  H      -9.491771     -4.599992      2.950813
  H      -9.353545     -5.513083      0.791446
  H      -7.801863     -6.293640      1.052267
  H      -7.968007     -3.998113     -0.366412
  H      -6.565123     -4.338575      0.657134
  H      -9.021345     -2.764851      1.584560
  H      -7.509994     -2.020951      1.066142
  H      -6.275439     -2.829755      2.910790
  H      -7.813053     -2.366592      3.619782
  H      -2.212012     -1.107559      9.670456
  H      -2.023577      0.086114      8.367392
  H      -0.615658     -0.855622      8.935619
  H      -1.710257     -1.646897      6.814112
  H      -2.082438     -3.547749      9.007793
  H      -0.502731     -3.244767      8.284200
  H      -1.817910     -3.675922      5.996700
  H      -1.035192     -4.962626      6.890555
  H      -2.155424     -6.869932      7.594577
  H      -3.917925     -6.967358      7.591976
  H      -3.121940     -6.972626      9.859803
  H      -2.053777     -5.606880      9.603554
  H      -4.682471     -5.458127     10.669228
  H      -3.734132     -4.087121     10.103974
  H      -5.908975     -4.076013      8.951263
  H      -5.667714     -5.727237      8.393726
  H      -4.126177     -3.201270      7.590323
  H      -5.144743     -4.203284      6.581423
  N      -4.724185     -2.975452      4.693234
  N      -5.105231     -1.946483      5.293376
  H      -4.314248     -1.322483      5.531375
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.098306753326
  N      -3.180460     -3.906265      2.409846
  C      -3.018200     -4.890698      1.333645
  C      -2.753066     -6.267152      1.916533
  N      -3.778155     -6.576536      2.934517
  C      -5.032904     -7.101238      2.349496
  C      -6.188011     -6.686229      3.243876
  N      -6.150722     -5.224370      3.407530
  Mo     -4.327478     -4.563713      3.935699
  N      -3.431843     -5.521050      5.484379
  C      -2.527716     -6.590234      5.018988
  C      -3.252552     -7.450479      4.005407
  H      -2.191249     -7.245108      5.833944
  H      -1.603402     -6.175039      4.567525
  H      -4.109181     -7.932618      4.496856
  H      -2.602048     -8.237987      3.582719
  H      -7.126926     -7.024360      2.788760
  H      -6.124322     -7.213442      4.215357
  H      -5.171703     -6.640812      1.360465
  H      -4.971729     -8.197367      2.220674
  H      -2.169958     -4.648315      0.680947
  H      -3.916690     -4.930228      0.681517
  H      -1.774777     -6.252461      2.419334
  H      -2.734238     -7.052102      1.138010
  C       0.920927     -0.642569      3.016734
  N      -0.461740     -0.175995      3.050517
  C      -1.306682     -0.937571      3.971891
  C      -1.671735     -2.350313      3.508914
  C      -2.549269     -2.549002      2.238783
  C      -1.630312     -2.413811      0.995892
  C      -2.319295     -2.325035     -0.375235
  C      -3.438790     -1.281260     -0.384702
  C      -4.388559     -1.514642      0.791157
  C      -3.631505     -1.454704      2.119209
  C      -9.950134     -6.399440      6.013647
  N      -8.560287     -6.680661      5.673557
  C      -7.661737     -5.555066      5.970977
  C      -7.817423     -4.341674      5.050536
  C      -7.455797     -4.508136      3.547232
  C      -8.605748     -5.214665      2.796876
  C      -8.386585     -5.363201      1.279380
  C      -7.647577     -4.154215      0.676724
  C      -7.915058     -2.914228      1.525162
  C      -7.327409     -3.076203      2.934351
  C      -1.695909     -0.921562      8.638895
  N      -2.048644     -1.942674      7.665344
  C      -1.576648     -3.272150      8.037814
  C      -1.849397     -4.294074      6.927931
  C      -3.189427     -5.093570      6.912336
  C      -3.072204     -6.333696      7.834109
  C      -3.040109     -6.024740      9.341337
  C      -4.154967     -5.055634      9.789245
  C      -5.128964     -4.804191      8.641993
  C      -4.409366     -4.263470      7.398762
  H       1.371092     -0.761487      4.026566
  H       1.534768      0.065803      2.443748
  H       0.977744     -1.618345      2.510910
  H      -0.474068      0.805389      3.331019
  H      -0.809445     -1.044826      4.966054
  H      -2.226083     -0.359378      4.144172
  H      -0.760850     -2.960535      3.386339
  H      -2.225636     -2.826058      4.331801
  H      -0.866938     -3.209992      1.009635
  H      -1.085721     -1.470218      1.163160
  H      -1.560581     -2.083054     -1.138707
  H      -2.753888     -3.293541     -0.668119
  H      -3.981314     -1.313666     -1.343694
  H      -3.003356     -0.269095     -0.297393
  H      -5.194812     -0.764158      0.790509
  H      -4.879152     -2.498199      0.688885
  H      -4.330064     -1.510766      2.963705
  H      -3.130022     -0.473134      2.177678
  H     -10.075679     -5.970877      7.031344
  H     -10.384364     -5.685513      5.295015
  H     -10.535467     -7.326006      5.952470
  H      -8.245908     -7.481483      6.227172
  H      -7.803990     -5.196789      7.012734
  H      -6.625467     -5.920309      5.904622
  H      -7.151025     -3.563070      5.456186
  H      -8.838537     -3.932651      5.122868
  H      -8.849194     -6.178977      3.262129
  H      -9.488768     -4.577074      2.963803
  H      -9.373110     -5.474838      0.801360
  H      -7.836185     -6.287705      1.048321
  H      -7.955677     -3.995054     -0.367467
  H      -6.562965     -4.350468      0.665405
  H      -9.004523     -2.745066      1.577481
  H      -7.487378     -2.016300      1.054545
  H      -6.262615     -2.818439      2.907920
  H      -7.799665     -2.351882      3.614927
  H      -2.225559     -1.119187      9.583560
  H      -2.005472      0.069009      8.279540
  H      -0.611289     -0.883898      8.875667
  H      -1.666578     -1.696298      6.748384
  H      -2.077766     -3.550068      8.977477
  H      -0.487288     -3.274850      8.263622
  H      -1.784721     -3.748937      5.974529
  H      -1.027736     -5.025846      6.899701
  H      -2.161685     -6.905015      7.609088
  H      -3.926615     -6.992125      7.611411
  H      -3.128630     -6.981708      9.877552
  H      -2.051159     -5.625092      9.608157
  H      -4.675302     -5.447677     10.675843
  H      -3.720540     -4.088885     10.087701
  H      -5.896716     -4.075845      8.941782
  H      -5.669352     -5.733600      8.401394
  H      -4.099741     -3.227130      7.590519
  H      -5.128019     -4.219102      6.576900
  N      -4.694311     -2.995409      4.711653
  N      -5.050200     -1.955300      5.303952
  H      -4.250234     -1.453447      5.726412
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.099654633361
  N      -3.147656     -3.922587      2.434201
  C      -2.984517     -4.908567      1.358538
  C      -2.744597     -6.291475      1.933615
  N      -3.781482     -6.596323      2.939953
  C      -5.042814     -7.093691      2.345877
  C      -6.194815     -6.673499      3.242337
  N      -6.141530     -5.215455      3.416585
  Mo     -4.307727     -4.583723      3.953153
  N      -3.430399     -5.573526      5.495549
  C      -2.545821     -6.659836      5.032380
  C      -3.279367     -7.492519      4.003404
  H      -2.236112     -7.329190      5.845713
  H      -1.607808     -6.261901      4.594719
  H      -4.148721     -7.963291      4.482471
  H      -2.641310     -8.287298      3.575780
  H      -7.137515     -6.995028      2.782967
  H      -6.135030     -7.210362      4.209939
  H      -5.172157     -6.618566      1.362854
  H      -4.997504     -8.189370      2.205440
  H      -2.128220     -4.674047      0.713468
  H      -3.877139     -4.933509      0.697670
  H      -1.771756     -6.293690      2.446819
  H      -2.728494     -7.069827      1.148324
  C       0.873228     -0.534528      3.000457
  N      -0.525291     -0.115723      3.016501
  C      -1.349424     -0.881057      3.954165
  C      -1.672194     -2.313589      3.520119
  C      -2.540505     -2.553482      2.249208
  C      -1.616039     -2.416968      1.009038
  C      -2.297617     -2.336011     -0.366677
  C      -3.430799     -1.304795     -0.383658
  C      -4.388078     -1.550781      0.783896
  C      -3.639588     -1.479393      2.116037
  C      -9.956471     -6.328208      6.014954
  N      -8.576737     -6.637296      5.664431
  C      -7.656561     -5.532711      5.968203
  C      -7.798156     -4.313489      5.054054
  C      -7.439299     -4.485646      3.552000
  C      -8.596296     -5.186064      2.806143
  C      -8.386092     -5.342501      1.287424
  C      -7.627829     -4.148633      0.680605
  C      -7.884061     -2.898612      1.519621
  C      -7.301413     -3.056684      2.932670
  C      -1.752094     -0.919453      8.558463
  N      -2.066966     -1.964437      7.591471
  C      -1.588722     -3.279341      8.010630
  C      -1.839526     -4.336703      6.925920
  C      -3.179757     -5.137160      6.919531
  C      -3.054211     -6.369741      7.849798
  C      -3.018850     -6.049392      9.353953
  C      -4.138904     -5.083678      9.798018
  C      -5.118308     -4.846072      8.651771
  C      -4.401184     -4.308215      7.406627
  H       1.324586     -0.603771      4.015126
  H       1.463552      0.175060      2.404786
  H       0.964818     -1.524393      2.527901
  H      -0.574683      0.872208      3.267826
  H      -0.848720     -0.951056      4.949805
  H      -2.286755     -0.328534      4.112898
  H      -0.743617     -2.898693      3.409680
  H      -2.219408     -2.784825      4.349875
  H      -0.847700     -3.208108      1.034186
  H      -1.079978     -1.468657      1.171958
  H      -1.534841     -2.085224     -1.123579
  H      -2.721411     -3.307028     -0.662984
  H      -3.965509     -1.340773     -1.346244
  H      -3.006463     -0.289266     -0.291040
  H      -5.202279     -0.808488      0.777772
  H      -4.867841     -2.537401      0.677295
  H      -4.338454     -1.539310      2.960955
  H      -3.153249     -0.490242      2.169021
  H     -10.061099     -5.910029      7.038893
  H     -10.381397     -5.591353      5.314314
  H     -10.563214     -7.238953      5.943152
  H      -8.274191     -7.452695      6.201996
  H      -7.785502     -5.178681      7.012087
  H      -6.627932     -5.917811      5.896942
  H      -7.125860     -3.542801      5.460491
  H      -8.815226     -3.895682      5.123892
  H      -8.847697     -6.145442      3.278961
  H      -9.475436     -4.542232      2.974300
  H      -9.376730     -5.436105      0.812282
  H      -7.854347     -6.278384      1.054923
  H      -7.927713     -3.992602     -0.367173
  H      -6.546916     -4.361490      0.677652
  H      -8.972297     -2.718698      1.567704
  H      -7.446659     -2.008441      1.043030
  H      -6.234629     -2.804689      2.907294
  H      -7.769801     -2.325546      3.608775
  H      -2.318131     -1.113571      9.481214
  H      -2.067376      0.059432      8.173185
  H      -0.678104     -0.878262      8.820241
  H      -1.657693     -1.738428      6.681620
  H      -2.103907     -3.536628      8.948682
  H      -0.504169     -3.265354      8.255516
  H      -1.763684     -3.816657      5.958935
  H      -1.016744     -5.066578      6.926147
  H      -2.141491     -6.937167      7.624338
  H      -3.906842     -7.033876      7.636278
  H      -3.100367     -7.002606      9.898059
  H      -2.031468     -5.641677      9.615382
  H      -4.653435     -5.472080     10.689549
  H      -3.707941     -4.112802     10.086565
  H      -5.887980     -4.118597      8.948316
  H      -5.656695     -5.778416      8.418496
  H      -4.091523     -3.272592      7.601986
  H      -5.119959     -4.265674      6.585313
  N      -4.651907     -3.015869      4.739758
  N      -4.976856     -1.964356      5.325041
  H      -4.214324     -1.594594      5.920833
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.101092260895
  N      -3.110829     -3.933912      2.455542
  C      -2.949135     -4.917240      1.378363
  C      -2.734782     -6.307323      1.941667
  N      -3.782134     -6.610332      2.936710
  C      -5.050670     -7.074973      2.334771
  C      -6.195450     -6.649880      3.236607
  N      -6.121869     -5.198333      3.428361
  Mo     -4.276175     -4.601492      3.971037
  N      -3.424392     -5.633805      5.503658
  C      -2.557681     -6.730234      5.036547
  C      -3.300762     -7.530990      3.987877
  H      -2.276095     -7.417009      5.844869
  H      -1.606520     -6.346773      4.615472
  H      -4.180114     -7.993876      4.455692
  H      -2.675756     -8.330564      3.549763
  H      -7.142867     -6.951050      2.774122
  H      -6.140156     -7.201467      4.196936
  H      -5.168914     -6.583041      1.359160
  H      -5.024618     -8.169693      2.179835
  H      -2.085223     -4.690248      0.740275
  H      -3.834406     -4.924242      0.708147
  H      -1.767212     -6.329853      2.463635
  H      -2.721914     -7.075345      1.145253
  C       0.842034     -0.431973      2.965895
  N      -0.569289     -0.059602      2.968684
  C      -1.372765     -0.825090      3.924530
  C      -1.658424     -2.275785      3.524680
  C      -2.518397     -2.559536      2.256779
  C      -1.589785     -2.435179      1.018760
  C      -2.269142     -2.377168     -0.359408
  C      -3.409513     -1.353207     -0.392988
  C      -4.371506     -1.592842      0.771829
  C      -3.626909     -1.499938      2.103480
  C      -9.955962     -6.259832      6.046129
  N      -8.586534     -6.593160      5.674082
  C      -7.638890     -5.512024      5.974379
  C      -7.760523     -4.285903      5.071060
  C      -7.412431     -4.456414      3.567727
  C      -8.582440     -5.145047      2.827113
  C      -8.390295     -5.299649      1.306164
  C      -7.617881     -4.116571      0.697611
  C      -7.855663     -2.863110      1.537665
  C      -7.267280     -3.027971      2.947819
  C      -1.896647     -0.908720      8.472346
  N      -2.145318     -1.982783      7.509613
  C      -1.640752     -3.274428      7.980937
  C      -1.845362     -4.369240      6.923382
  C      -3.173290     -5.188886      6.923637
  C      -3.025360     -6.413959      7.862841
  C      -2.988983     -6.081439      9.362573
  C      -4.124667     -5.131254      9.804737
  C      -5.111792     -4.916566      8.661292
  C      -4.406126     -4.374932      7.413605
  H       1.295239     -0.451701      3.981885
  H       1.407997      0.276400      2.345603
  H       0.967464     -1.433466      2.527281
  H      -0.653182      0.932931      3.190242
  H      -0.869440     -0.855158      4.920620
  H      -2.326082     -0.296723      4.070175
  H      -0.714938     -2.840354      3.428215
  H      -2.197932     -2.733229      4.364602
  H      -0.818270     -3.222794      1.058961
  H      -1.059284     -1.481424      1.166684
  H      -1.505746     -2.130121     -1.116357
  H      -2.686801     -3.354712     -0.645341
  H      -3.939022     -1.402926     -1.358060
  H      -2.991251     -0.333907     -0.308671
  H      -5.189292     -0.854666      0.754215
  H      -4.844723     -2.582868      0.673708
  H      -4.319768     -1.554695      2.952314
  H      -3.150623     -0.505618      2.140791
  H     -10.038047     -5.852504      7.078217
  H     -10.371082     -5.500904      5.365797
  H     -10.587445     -7.155948      5.965849
  H      -8.295346     -7.423703      6.190960
  H      -7.746805     -5.161597      7.024445
  H      -6.619992     -5.920350      5.891325
  H      -7.078417     -3.526009      5.478108
  H      -8.772419     -3.854726      5.144659
  H      -8.837904     -6.101198      3.304897
  H      -9.456181     -4.495681      3.004341
  H      -9.387036     -5.374745      0.839168
  H      -7.876393     -6.243741      1.064567
  H      -7.917550     -3.956371     -0.350126
  H      -6.540419     -4.344980      0.692469
  H      -8.941957     -2.671254      1.590149
  H      -7.410590     -1.977357      1.059100
  H      -6.197807     -2.784270      2.916310
  H      -7.724580     -2.292618      3.627113
  H      -2.508847     -1.103014      9.365442
  H      -2.222740      0.051978      8.050101
  H      -0.836925     -0.846037      8.774432
  H      -1.699667     -1.768823      6.614589
  H      -2.171561     -3.518348      8.913425
  H      -0.564558     -3.218879      8.252516
  H      -1.766444     -3.875482      5.942819
  H      -1.008230     -5.082345      6.957309
  H      -2.105251     -6.969305      7.635923
  H      -3.869127     -7.093824      7.660547
  H      -3.052467     -7.032068      9.914933
  H      -2.006875     -5.655027      9.618179
  H      -4.631200     -5.522848     10.699675
  H      -3.707650     -4.151995     10.088203
  H      -5.892447     -4.199303      8.957032
  H      -5.638078     -5.858651      8.435110
  H      -4.108257     -3.335299      7.607431
  H      -5.127810     -4.343342      6.594500
  N      -4.604144     -3.041835      4.777805
  N      -4.896078     -1.983809      5.362331
  H      -4.213880     -1.749000      6.109569
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.102133416261
  N      -3.074606     -3.953086      2.468716
  C      -2.913936     -4.935807      1.393340
  C      -2.726119     -6.330229      1.953438
  N      -3.782684     -6.625117      2.940835
  C      -5.059490     -7.056333      2.336208
  C      -6.192361     -6.619888      3.244884
  N      -6.091446     -5.175586      3.454912
  Mo     -4.231027     -4.618254      3.991896
  N      -3.409509     -5.687424      5.519364
  C      -2.561299     -6.791694      5.046585
  C      -3.317816     -7.564139      3.982493
  H      -2.308136     -7.494882      5.850200
  H      -1.597286     -6.425852      4.639325
  H      -4.203414     -8.018619      4.446785
  H      -2.707494     -8.370245      3.534914
  H      -7.145441     -6.899797      2.781801
  H      -6.144644     -7.186569      4.197031
  H      -5.165239     -6.551708      1.365969
  H      -5.057029     -8.150268      2.170356
  H      -2.040706     -4.721814      0.763319
  H      -3.789326     -4.927548      0.710943
  H      -1.762528     -6.373047      2.481351
  H      -2.717314     -7.090400      1.148735
  C       0.860109     -0.395759      2.898682
  N      -0.555271     -0.044031      2.900003
  C      -1.346412     -0.799400      3.873777
  C      -1.624267     -2.259537      3.505471
  C      -2.494405     -2.574144      2.253295
  C      -1.579375     -2.450017      1.005432
  C      -2.276147     -2.397361     -0.362936
  C      -3.422092     -1.379158     -0.385314
  C      -4.373079     -1.624133      0.785205
  C      -3.614340     -1.523294      2.104630
  C      -9.974113     -6.211619      6.040673
  N      -8.603195     -6.553381      5.673798
  C      -7.640854     -5.492129      5.983830
  C      -7.726869     -4.258413      5.094863
  C      -7.376112     -4.421318      3.594047
  C      -8.559181     -5.090866      2.849383
  C      -8.380561     -5.237010      1.327563
  C      -7.589167     -4.064684      0.725637
  C      -7.805698     -2.811881      1.573016
  C      -7.216410     -2.992354      2.980427
  C      -2.137252     -0.869006      8.383201
  N      -2.295366     -1.976336      7.433436
  C      -1.733973     -3.231094      7.952452
  C      -1.870438     -4.360712      6.923625
  C      -3.163893     -5.232219      6.935099
  C      -2.960005     -6.450006      7.875949
  C      -2.925167     -6.115833      9.373686
  C      -4.097773     -5.217288      9.826009
  C      -5.097510     -5.038253      8.688482
  C      -4.424049     -4.465720      7.440812
  H       1.319952     -0.382344      3.910966
  H       1.410595      0.304963      2.256228
  H       0.999955     -1.405510      2.485526
  H      -0.653205      0.951572      3.099900
  H      -0.838226     -0.803156      4.867209
  H      -2.304813     -0.278495      4.013697
  H      -0.676106     -2.818209      3.410894
  H      -2.151903     -2.691474      4.362845
  H      -0.803684     -3.234073      1.035346
  H      -1.051160     -1.494309      1.142470
  H      -1.524000     -2.146122     -1.128317
  H      -2.690501     -3.377390     -0.643718
  H      -3.958334     -1.432442     -1.345832
  H      -3.008973     -0.358246     -0.304497
  H      -5.195542     -0.890629      0.774006
  H      -4.837604     -2.616958      0.692819
  H      -4.288349     -1.584922      2.966241
  H      -3.147849     -0.524860      2.130654
  H     -10.066961     -5.821838      7.078904
  H     -10.367776     -5.434139      5.372172
  H     -10.618388     -7.097434      5.934016
  H      -8.327334     -7.396645      6.175235
  H      -7.746881     -5.147529      7.038858
  H      -6.629554     -5.920222      5.902951
  H      -7.038417     -3.511122      5.512293
  H      -8.733610     -3.810757      5.164105
  H      -8.819443     -6.045247      3.327613
  H      -9.424777     -4.433255      3.034694
  H      -9.380771     -5.289937      0.865697
  H      -7.884581     -6.187881      1.075179
  H      -7.885105     -3.893550     -0.321647
  H      -6.516586     -4.312096      0.719023
  H      -8.888994     -2.602927      1.627281
  H      -7.346931     -1.930172      1.099797
  H      -6.143064     -2.763599      2.948558
  H      -7.662692     -2.253425      3.663454
  H      -2.782072     -1.065965      9.251887
  H      -2.488160      0.061243      7.917696
  H      -1.092879     -0.750972      8.725134
  H      -1.816763     -1.759934      6.556954
  H      -2.269703     -3.473013      8.882043
  H      -0.669977     -3.102872      8.241864
  H      -1.807942     -3.894084      5.929083
  H      -1.000319     -5.032451      6.988451
  H      -2.021919     -6.970411      7.639911
  H      -3.777600     -7.164221      7.683199
  H      -2.943432     -7.068100      9.926876
  H      -1.960216     -5.648234      9.624398
  H      -4.586346     -5.634537     10.719264
  H      -3.720748     -4.224356     10.119634
  H      -5.906760     -4.356472      8.993575
  H      -5.586516     -6.000390      8.460049
  H      -4.161728     -3.418530      7.637894
  H      -5.153630     -4.453582      6.625865
  N      -4.547994     -3.063645      4.818077
  N      -4.807311     -1.999596      5.404305
  H      -4.140091     -1.814359      6.188924
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.102723924838
  N      -3.054637     -3.969666      2.489516
  C      -2.886036     -4.947530      1.407869
  C      -2.718254     -6.347340      1.967488
  N      -3.791204     -6.638350      2.940345
  C      -5.064717     -7.053787      2.315217
  C      -6.203555     -6.616720      3.217612
  N      -6.094465     -5.171004      3.445149
  Mo     -4.231277     -4.632424      3.996273
  N      -3.421972     -5.703720      5.526536
  C      -2.590788     -6.824618      5.060693
  C      -3.347581     -7.585361      3.986370
  H      -2.358806     -7.534635      5.866718
  H      -1.613645     -6.479478      4.663318
  H      -4.243406     -8.031588      4.440605
  H      -2.740773     -8.397384      3.544100
  H      -7.152363     -6.890086      2.741276
  H      -6.172717     -7.191028      4.164880
  H      -5.157689     -6.536510      1.348962
  H      -5.069464     -8.145131      2.134208
  H      -1.996647     -4.740663      0.796932
  H      -3.748796     -4.929570      0.707097
  H      -1.760678     -6.400401      2.507446
  H      -2.703513     -7.103117      1.159305
  C       0.816195     -0.334776      2.948224
  N      -0.604254     -0.007668      2.920071
  C      -1.398174     -0.773185      3.882338
  C      -1.650562     -2.237843      3.514920
  C      -2.500944     -2.580728      2.257756
  C      -1.567562     -2.454050      1.023941
  C      -2.235215     -2.424538     -0.359028
  C      -3.401392     -1.432322     -0.412892
  C      -4.369963     -1.689307      0.740289
  C      -3.644801     -1.556131      2.076239
  C      -9.994411     -6.201065      6.056671
  N      -8.627966     -6.550217      5.680049
  C      -7.652375     -5.496440      5.980431
  C      -7.727970     -4.257857      5.092480
  C      -7.376075     -4.411374      3.588356
  C      -8.564122     -5.064835      2.839391
  C      -8.391463     -5.190738      1.315229
  C      -7.578188     -4.025127      0.729594
  C      -7.784492     -2.778889      1.586447
  C      -7.204610     -2.977860      2.993968
  C      -2.101556     -0.851353      8.336717
  N      -2.262255     -1.963796      7.404216
  C      -1.710067     -3.222909      7.922026
  C      -1.867337     -4.359758      6.906535
  C      -3.160302     -5.236973      6.935986
  C      -2.937964     -6.451266      7.874097
  C      -2.895110     -6.117524      9.373352
  C      -4.074344     -5.236030      9.835165
  C      -5.081718     -5.063564      8.702787
  C      -4.419132     -4.476681      7.454571
  H       1.256004     -0.308474      3.969053
  H       1.367407      0.372438      2.313263
  H       0.981549     -1.344339      2.543102
  H      -0.723111      0.986856      3.115175
  H      -0.903795     -0.770186      4.882795
  H      -2.363726     -0.263894      4.010656
  H      -0.692372     -2.780206      3.434371
  H      -2.176772     -2.672482      4.371420
  H      -0.779292     -3.224484      1.073801
  H      -1.058405     -1.488322      1.164966
  H      -1.473191     -2.161466     -1.110369
  H      -2.621020     -3.415234     -0.642303
  H      -3.915480     -1.506114     -1.384178
  H      -3.014686     -0.401043     -0.332433
  H      -5.209105     -0.975999      0.702863
  H      -4.809716     -2.695268      0.647129
  H      -4.338711     -1.623328      2.923280
  H      -3.202536     -0.546254      2.101163
  H     -10.082341     -5.810904      7.093509
  H     -10.386926     -5.425495      5.382697
  H     -10.641896     -7.083320      5.957645
  H      -8.353329     -7.392508      6.187864
  H      -7.749996     -5.152097      7.035564
  H      -6.646496     -5.935009      5.890612
  H      -7.027371     -3.519458      5.513250
  H      -8.729287     -3.798202      5.167957
  H      -8.827895     -6.024343      3.302851
  H      -9.422471     -4.402699      3.036293
  H      -9.393281     -5.214709      0.857300
  H      -7.916275     -6.146302      1.044774
  H      -7.862741     -3.840865     -0.317284
  H      -6.508118     -4.287419      0.730402
  H      -8.865337     -2.559206      1.639173
  H      -7.314745     -1.898807      1.122829
  H      -6.131567     -2.753338      2.974111
  H      -7.655788     -2.246968      3.682300
  H      -2.727645     -1.031169      9.225385
  H      -2.450636      0.077668      7.864397
  H      -1.055205     -0.710674      8.675613
  H      -1.789473     -1.748145      6.523311
  H      -2.234273     -3.450320      8.862473
  H      -0.637808     -3.104500      8.191316
  H      -1.810445     -3.908782      5.904790
  H      -0.997387     -5.032363      6.975453
  H      -1.996332     -6.961720      7.629066
  H      -3.749907     -7.172963      7.686786
  H      -2.898412     -7.070598      9.923760
  H      -1.935317     -5.638995      9.618269
  H      -4.550388     -5.660096     10.731230
  H      -3.708817     -4.239298     10.127164
  H      -5.896166     -4.392008      9.014448
  H      -5.560619     -6.029057      8.469974
  H      -4.161508     -3.430774      7.659294
  H      -5.152226     -4.457758      6.641823
  N      -4.527734     -3.074291      4.820943
  N      -4.774543     -2.004494      5.406121
  H      -4.226660     -1.929423      6.292277
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.102427255883
  N      -3.073533     -3.959376      2.460822
  C      -2.901048     -4.936769      1.380538
  C      -2.715717     -6.329684      1.960094
  N      -3.785047     -6.619394      2.937787
  C      -5.052203     -7.053508      2.310279
  C      -6.195038     -6.616293      3.208594
  N      -6.095173     -5.164158      3.440668
  Mo     -4.235673     -4.610349      3.977119
  N      -3.416611     -5.646540      5.522451
  C      -2.580203     -6.764605      5.063517
  C      -3.328982     -7.545615      3.996879
  H      -2.346153     -7.470209      5.875333
  H      -1.599992     -6.423836      4.665703
  H      -4.218204     -7.999753      4.458064
  H      -2.710334     -8.355046      3.565693
  H      -7.139506     -6.904303      2.732772
  H      -6.167776     -7.186005      4.156197
  H      -5.146092     -6.545857      1.338156
  H      -5.047797     -8.144968      2.134497
  H      -2.008969     -4.732346      0.773079
  H      -3.760722     -4.931774      0.676372
  H      -1.755503     -6.364440      2.496520
  H      -2.691186     -7.095105      1.162694
  C       0.873728     -0.426782      2.903631
  N      -0.535013     -0.050759      2.904417
  C      -1.339500     -0.812453      3.860848
  C      -1.646789     -2.261604      3.472943
  C      -2.509675     -2.578255      2.222172
  C      -1.581510     -2.463780      0.985903
  C      -2.250938     -2.450726     -0.395312
  C      -3.408719     -1.456168     -0.459622
  C      -4.371376     -1.690328      0.703083
  C      -3.645385     -1.541435      2.037537
  C     -10.030072     -6.241157      6.062673
  N      -8.657655     -6.576695      5.690552
  C      -7.680072     -5.520545      5.985900
  C      -7.744870     -4.277643      5.097059
  C      -7.385606     -4.418111      3.589798
  C      -8.570408     -5.074140      2.837474
  C      -8.396642     -5.182310      1.312761
  C      -7.593061     -4.001391      0.739087
  C      -7.808356     -2.768469      1.610255
  C      -7.220687     -2.979042      3.011649
  C      -2.140589     -0.833045      8.509836
  N      -2.292295     -1.905900      7.545398
  C      -1.725345     -3.185258      7.994298
  C      -1.883988     -4.279084      6.937451
  C      -3.159699     -5.187840      6.934466
  C      -2.904426     -6.416831      7.841700
  C      -2.871924     -6.116783      9.348343
  C      -4.081111     -5.287025      9.826793
  C      -5.085405     -5.104725      8.691620
  C      -4.433095     -4.462641      7.466345
  H       1.329373     -0.441507      3.917332
  H       1.440651      0.276388      2.278195
  H       1.000189     -1.430612      2.471434
  H      -0.615709      0.941977      3.127524
  H      -0.835400     -0.850180      4.856554
  H      -2.282807     -0.271523      4.015526
  H      -0.707476     -2.834231      3.383804
  H      -2.173375     -2.687377      4.335935
  H      -0.795516     -3.235709      1.030423
  H      -1.067298     -1.498500      1.124967
  H      -1.494509     -2.200579     -1.156250
  H      -2.635977     -3.448026     -0.662153
  H      -3.925032     -1.545831     -1.429537
  H      -3.020935     -0.422688     -0.397223
  H      -5.206726     -0.975435      0.656024
  H      -4.814155     -2.700372      0.626812
  H      -4.341208     -1.601041      2.883159
  H      -3.196058     -0.534136      2.058761
  H     -10.139547     -5.856357      7.098334
  H     -10.417377     -5.474379      5.374977
  H     -10.668015     -7.129565      5.960820
  H      -8.380806     -7.413982      6.207687
  H      -7.780735     -5.174480      7.041286
  H      -6.675313     -5.960754      5.892765
  H      -7.037907     -3.544212      5.526746
  H      -8.743580     -3.810714      5.176116
  H      -8.822564     -6.042218      3.287809
  H      -9.428888     -4.416814      3.042321
  H      -9.398233     -5.209892      0.856243
  H      -7.912353     -6.129400      1.032787
  H      -7.879841     -3.808080     -0.305055
  H      -6.517936     -4.250250      0.737171
  H      -8.890169     -2.557881      1.670163
  H      -7.347403     -1.878901      1.156529
  H      -6.149741     -2.753787      2.992638
  H      -7.674390     -2.258254      3.708847
  H      -2.739662     -1.035802      9.416233
  H      -2.489809      0.114174      8.067154
  H      -1.092271     -0.659889      8.862258
  H      -1.829276     -1.631022      6.672963
  H      -2.230685     -3.450650      8.935038
  H      -0.646894     -3.067696      8.248725
  H      -1.834617     -3.801229      5.948482
  H      -1.002176     -4.940334      6.996490
  H      -1.948957     -6.896377      7.585019
  H      -3.694893     -7.155570      7.634174
  H      -2.841917     -7.082558      9.874401
  H      -1.929526     -5.612172      9.605968
  H      -4.552572     -5.754816     10.702163
  H      -3.751054     -4.289301     10.158587
  H      -5.922666     -4.468431      9.018523
  H      -5.530179     -6.076568      8.422139
  H      -4.199410     -3.417473      7.697371
  H      -5.160547     -4.426691      6.648064
  N      -4.544568     -3.048676      4.794848
  N      -4.804965     -1.977148      5.379137
  H      -4.120072     -1.815738      6.147238
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.103716868455
  N      -3.047284     -3.978155      2.482705
  C      -2.874582     -4.959485      1.404848
  C      -2.711130     -6.355668      1.976927
  N      -3.788851     -6.635400      2.946502
  C      -5.061021     -7.045653      2.312494
  C      -6.201772     -6.604284      3.211763
  N      -6.085045     -5.158313      3.456877
  Mo     -4.218782     -4.629298      3.996139
  N      -3.415473     -5.694126      5.533659
  C      -2.597854     -6.826352      5.072594
  C      -3.355672     -7.580894      3.996920
  H      -2.385464     -7.543156      5.877840
  H      -1.609919     -6.500333      4.684420
  H      -4.256006     -8.020988      4.448362
  H      -2.751695     -8.397503      3.560306
  H      -7.150843     -6.871626      2.730711
  H      -6.180051     -7.186264      4.154986
  H      -5.144819     -6.526414      1.346557
  H      -5.070265     -8.135941      2.127749
  H      -1.977949     -4.761175      0.802075
  H      -3.730170     -4.943308      0.696789
  H      -1.755846     -6.404281      2.520283
  H      -2.693272     -7.119266      1.177185
  C       0.845810     -0.369998      2.905261
  N      -0.571936     -0.028006      2.896128
  C      -1.363453     -0.791855      3.862670
  C      -1.640489     -2.252987      3.491646
  C      -2.500996     -2.589485      2.240410
  C      -1.579079     -2.464002      0.997777
  C      -2.259551     -2.455895     -0.380937
  C      -3.433599     -1.474494     -0.436848
  C      -4.386497     -1.723095      0.733193
  C      -3.647728     -1.568233      2.062073
  C     -10.011030     -6.217949      6.016048
  N      -8.642518     -6.571037      5.656534
  C      -7.664939     -5.529755      5.982559
  C      -7.725526     -4.273474      5.116523
  C      -7.365835     -4.398085      3.610382
  C      -8.550480     -5.035710      2.845168
  C      -8.367974     -5.127523      1.319216
  C      -7.549302     -3.949418      0.766064
  C      -7.766175     -2.722745      1.646846
  C      -7.190260     -2.952550      3.050586
  C      -2.229904     -0.832772      8.354698
  N      -2.345009     -1.946973      7.421972
  C      -1.748839     -3.183945      7.934390
  C      -1.874288     -4.320389      6.918911
  C      -3.148457     -5.228354      6.941210
  C      -2.888606     -6.439427      7.870899
  C      -2.854985     -6.110968      9.371345
  C      -4.068499     -5.278497      9.838920
  C      -5.075022     -5.117304      8.702742
  C      -4.419122     -4.492518      7.469491
  H       1.299579     -0.351287      3.920146
  H       1.397515      0.331875      2.264824
  H       0.995432     -1.380247      2.495836
  H      -0.678009      0.966406      3.099154
  H      -0.859142     -0.804740      4.859263
  H      -2.320261     -0.269256      4.007115
  H      -0.691042     -2.809135      3.405230
  H      -2.164059     -2.680096      4.356345
  H      -0.784993     -3.228916      1.043150
  H      -1.073911     -1.492974      1.130178
  H      -1.508381     -2.194288     -1.145378
  H      -2.637126     -3.456735     -0.647053
  H      -3.958365     -1.566600     -1.403003
  H      -3.054616     -0.436717     -0.375092
  H      -5.230403     -1.016066      0.694455
  H      -4.821032     -2.736058      0.658405
  H      -4.333135     -1.633877      2.916342
  H      -3.208164     -0.555802      2.077466
  H     -10.117242     -5.841880      7.056504
  H     -10.386609     -5.433460      5.341175
  H     -10.659476     -7.095850      5.896797
  H      -8.378251     -7.420660      6.158532
  H      -7.769092     -5.202663      7.040121
  H      -6.661794     -5.973499      5.890953
  H      -7.019849     -3.552561      5.557683
  H      -8.722340     -3.805948      5.195690
  H      -8.813428     -6.005859      3.285573
  H      -9.408815     -4.377056      3.054025
  H      -9.367122     -5.137541      0.854827
  H      -7.892533     -6.077632      1.030359
  H      -7.822784     -3.744436     -0.279905
  H      -6.477110     -4.206683      0.773949
  H      -8.847965     -2.507000      1.700415
  H      -7.297054     -1.831838      1.204682
  H      -6.117357     -2.731984      3.037658
  H      -7.642377     -2.237141      3.754221
  H      -2.847296     -1.030453      9.243027
  H      -2.603624      0.084088      7.882345
  H      -1.190805     -0.646759      8.705176
  H      -1.871814     -1.704389      6.546374
  H      -2.261610     -3.426199      8.878078
  H      -0.680758     -3.032100      8.196579
  H      -1.817071     -3.873021      5.916045
  H      -0.990945     -4.972850      7.003044
  H      -1.931894     -6.917102      7.619665
  H      -3.677100     -7.185582      7.680794
  H      -2.818792     -7.066030      9.917321
  H      -1.913933     -5.595336      9.615379
  H      -4.538328     -5.735710     10.722405
  H      -3.740237     -4.274875     10.154207
  H      -5.911557     -4.475478      9.020295
  H      -5.521167     -6.093838      8.449925
  H      -4.175223     -3.445897      7.695740
  H      -5.148107     -4.462294      6.653771
  N      -4.513446     -3.065165      4.819377
  N      -4.755350     -1.990724      5.402325
  H      -4.097008     -1.840881      6.200253
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.103695000211
  N      -3.031968     -3.981505      2.478312
  C      -2.853694     -4.965561      1.405403
  C      -2.703205     -6.361796      1.977081
  N      -3.791403     -6.638140      2.935270
  C      -5.061710     -7.034454      2.290749
  C      -6.205673     -6.592899      3.185050
  N      -6.084345     -5.152115      3.441493
  Mo     -4.216142     -4.634702      3.987533
  N      -3.431154     -5.709897      5.527388
  C      -2.620977     -6.849046      5.072773
  C      -3.375067     -7.591014      3.985298
  H      -2.428170     -7.570773      5.878564
  H      -1.624374     -6.533773      4.698575
  H      -4.283082     -8.026203      4.425919
  H      -2.773249     -8.410120      3.549791
  H      -7.153814     -6.850238      2.696996
  H      -6.191621     -7.182666      4.124597
  H      -5.134377     -6.509285      1.327241
  H      -5.077234     -8.123830      2.100750
  H      -1.950664     -4.771482      0.809890
  H      -3.702846     -4.944681      0.689684
  H      -1.753726     -6.415299      2.530977
  H      -2.681072     -7.124937      1.176127
  C       0.853135     -0.374561      2.893942
  N      -0.564834     -0.037193      2.869557
  C      -1.360754     -0.785024      3.844118
  C      -1.629397     -2.253028      3.494474
  C      -2.477346     -2.595411      2.240194
  C      -1.541867     -2.474106      1.008645
  C      -2.204597     -2.449434     -0.373753
  C      -3.363873     -1.452908     -0.431676
  C      -4.334045     -1.695230      0.721679
  C      -3.609882     -1.563846      2.056620
  C      -9.967385     -6.215744      6.082993
  N      -8.612753     -6.577816      5.680931
  C      -7.615187     -5.545735      5.989773
  C      -7.692127     -4.282065      5.133822
  C      -7.364625     -4.396635      3.618772
  C      -8.560215     -5.040668      2.874211
  C      -8.406121     -5.126321      1.344612
  C      -7.609531     -3.937383      0.780002
  C      -7.822664     -2.716384      1.669746
  C      -7.211255     -2.946682      3.059374
  C      -2.283980     -0.813624      8.321579
  N      -2.363694     -1.922159      7.374001
  C      -1.787918     -3.164864      7.910591
  C      -1.900478     -4.316083      6.903590
  C      -3.167788     -5.234606      6.931219
  C      -2.888095     -6.432629      7.872259
  C      -2.860314     -6.087485      9.368320
  C      -4.097637     -5.290714      9.828121
  C      -5.098087     -5.155068      8.684472
  C      -4.447743     -4.515099      7.457883
  H       1.301618     -0.331277      3.909999
  H       1.406576      0.313599      2.240319
  H       1.006523     -1.393333      2.508582
  H      -0.675338      0.960535      3.051776
  H      -0.863733     -0.778661      4.844676
  H      -2.321155     -0.263658      3.971140
  H      -0.678439     -2.810031      3.423475
  H      -2.158270     -2.669426      4.357739
  H      -0.755877     -3.245906      1.057985
  H      -1.029944     -1.511018      1.150607
  H      -1.442288     -2.194293     -1.125708
  H      -2.590023     -3.439981     -0.651119
  H      -3.876710     -1.527319     -1.401597
  H      -2.972846     -0.425111     -0.355000
  H      -5.164756     -0.974188      0.680977
  H      -4.783136     -2.696507      0.632538
  H      -4.302186     -1.626461      2.901628
  H      -3.160653     -0.558408      2.086612
  H     -10.036248     -5.850521      7.132593
  H     -10.353155     -5.418241      5.430544
  H     -10.632969     -7.086451      5.970914
  H      -8.343728     -7.435250      6.164739
  H      -7.684488     -5.226616      7.055719
  H      -6.617362     -5.994413      5.866815
  H      -6.974449     -3.566034      5.564661
  H      -8.686911     -3.813648      5.236419
  H      -8.809676     -6.013654      3.317813
  H      -9.420419     -4.390183      3.101048
  H      -9.414354     -5.144900      0.897699
  H      -7.926931     -6.071190      1.044887
  H      -7.903960     -3.732193     -0.260872
  H      -6.534107     -4.181232      0.768651
  H      -8.905622     -2.515109      1.747501
  H      -7.374528     -1.816699      1.220895
  H      -6.139553     -2.717923      3.020325
  H      -7.648939     -2.236449      3.776993
  H      -2.946892     -1.023395      9.175048
  H      -2.635712      0.109989      7.837639
  H      -1.259648     -0.644498      8.715245
  H      -1.849929     -1.676446      6.523953
  H      -2.321361     -3.396272      8.845370
  H      -0.722374     -3.016835      8.195117
  H      -1.837669     -3.880478      5.895402
  H      -1.013621     -4.962771      7.001517
  H      -1.924051     -6.893787      7.622669
  H      -3.662655     -7.195047      7.692461
  H      -2.792170     -7.032909      9.927120
  H      -1.937482     -5.539244      9.602676
  H      -4.560690     -5.763437     10.706497
  H      -3.799846     -4.281523     10.147973
  H      -5.952282     -4.536548      8.994247
  H      -5.515411     -6.141429      8.429092
  H      -4.217743     -3.468796      7.691237
  H      -5.173311     -4.487725      6.639947
  N      -4.514640     -3.078324      4.818399
  N      -4.757299     -2.009688      5.404387
  H      -4.141979     -1.899887      6.243835
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.104223986844
  N      -3.029108     -3.990097      2.488003
  C      -2.845447     -4.972067      1.413653
  C      -2.699373     -6.368709      1.987483
  N      -3.792624     -6.641655      2.940678
  C      -5.059439     -7.034204      2.286590
  C      -6.208389     -6.595110      3.174956
  N      -6.084863     -5.155309      3.444683
  Mo     -4.216713     -4.641117      3.991972
  N      -3.428725     -5.709149      5.534314
  C      -2.628394     -6.856287      5.082423
  C      -3.384623     -7.595181      3.993585
  H      -2.445078     -7.579870      5.889447
  H      -1.626979     -6.551833      4.712088
  H      -4.296088     -8.025121      4.431907
  H      -2.785736     -8.418313      3.561584
  H      -7.152313     -6.847240      2.677021
  H      -6.206332     -7.191686      4.109487
  H      -5.124257     -6.504693      1.325225
  H      -5.075122     -8.122369      2.090506
  H      -1.936345     -4.779945      0.827184
  H      -3.687725     -4.949532      0.691056
  H      -1.752758     -6.422261      2.545229
  H      -2.674405     -7.133572      1.188288
  C       0.837863     -0.365074      2.908944
  N      -0.580531     -0.027972      2.889737
  C      -1.374405     -0.786385      3.857832
  C      -1.641852     -2.252162      3.498403
  C      -2.489066     -2.599804      2.243807
  C      -1.557067     -2.473253      1.009262
  C      -2.224611     -2.472501     -0.373495
  C      -3.401451     -1.496236     -0.440326
  C      -4.363382     -1.740512      0.721647
  C      -3.635696     -1.582914      2.054112
  C     -10.020128     -6.207473      6.017258
  N      -8.660248     -6.583267      5.644939
  C      -7.660991     -5.563887      5.978162
  C      -7.709582     -4.293944      5.132895
  C      -7.365338     -4.397585      3.621188
  C      -8.556887     -5.025044      2.857025
  C      -8.384992     -5.094970      1.327909
  C      -7.570417     -3.908087      0.787461
  C      -7.789775     -2.694468      1.685783
  C      -7.199757     -2.942542      3.081397
  C      -2.263745     -0.803151      8.326654
  N      -2.355748     -1.911035      7.379077
  C      -1.767251     -3.153853      7.901678
  C      -1.886952     -4.303242      6.894146
  C      -3.150766     -5.228124      6.933939
  C      -2.855498     -6.423924      7.872677
  C      -2.815450     -6.075160      9.368802
  C      -4.057258     -5.287407      9.839450
  C      -5.067205     -5.155975      8.702031
  C      -4.426638     -4.508921      7.473544
  H       1.287297     -0.333174      3.925274
  H       1.390561      0.330551      2.262514
  H       0.991766     -1.379653      2.512043
  H      -0.691276      0.967819      3.083004
  H      -0.876776     -0.788657      4.857980
  H      -2.334686     -0.267170      3.991905
  H      -0.690152     -2.807218      3.426648
  H      -2.169168     -2.673164      4.361179
  H      -0.759007     -3.233109      1.062594
  H      -1.058580     -1.500411      1.143707
  H      -1.468589     -2.210770     -1.131468
  H      -2.593232     -3.474747     -0.639409
  H      -3.917937     -1.591947     -1.408657
  H      -3.026864     -0.458842     -0.378884
  H      -5.205850     -1.032949      0.674452
  H      -4.798325     -2.751342      0.646544
  H      -4.326445     -1.647745      2.902403
  H      -3.198893     -0.570450      2.073447
  H     -10.114069     -5.844719      7.064107
  H     -10.381877     -5.406874      5.358282
  H     -10.688617     -7.070047      5.888616
  H      -8.410545     -7.443602      6.133204
  H      -7.748716     -5.249861      7.043092
  H      -6.665804     -6.021394      5.869122
  H      -6.989295     -3.591990      5.579471
  H      -8.698163     -3.812617      5.229436
  H      -8.816508     -6.001654      3.286426
  H      -9.414211     -4.370184      3.081618
  H      -9.387109     -5.097293      0.868805
  H      -7.911650     -6.040965      1.022885
  H      -7.845768     -3.691534     -0.256233
  H      -6.497038     -4.158945      0.791872
  H      -8.872406     -2.487125      1.750875
  H      -7.330491     -1.793509      1.252674
  H      -6.127969     -2.717486      3.061782
  H      -7.646507     -2.239676      3.800696
  H      -2.907450     -1.012407      9.195112
  H      -2.624021      0.120458      7.850349
  H      -1.235615     -0.625267      8.704783
  H      -1.856647     -1.659590      6.520827
  H      -2.285744     -3.388508      8.843922
  H      -0.699402     -3.001702      8.170792
  H      -1.834517     -3.869184      5.885136
  H      -0.996522     -4.946319      6.986649
  H      -1.890263     -6.880495      7.612058
  H      -3.628484     -7.191689      7.701409
  H      -2.733690     -7.019309      9.927866
  H      -1.893674     -5.518048      9.593448
  H      -4.512861     -5.765875     10.719308
  H      -3.764791     -4.275376     10.161760
  H      -5.924479     -4.543852      9.019586
  H      -5.478840     -6.145287      8.444540
  H      -4.194713     -3.463324      7.711200
  H      -5.158035     -4.475867      6.660013
  N      -4.510756     -3.087017      4.825768
  N      -4.754900     -2.020420      5.414919
  H      -4.111468     -1.898403      6.232586
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.104370027653
  N      -3.016777     -3.999196      2.485373
  C      -2.827903     -4.986577      1.416579
  C      -2.692378     -6.381313      1.999706
  N      -3.794499     -6.642503      2.945696
  C      -5.060203     -7.023995      2.282025
  C      -6.212172     -6.581447      3.165062
  N      -6.081618     -5.142991      3.446156
  Mo     -4.209942     -4.640823      3.989008
  N      -3.427284     -5.704680      5.537138
  C      -2.645819     -6.869140      5.096279
  C      -3.404720     -7.598375      4.003675
  H      -2.485998     -7.595319      5.906873
  H      -1.633526     -6.587462      4.736008
  H      -4.324869     -8.015763      4.436159
  H      -2.812879     -8.430041      3.578363
  H      -7.153449     -6.824543      2.658147
  H      -6.222436     -7.184341      4.094994
  H      -5.114908     -6.489426      1.322867
  H      -5.082002     -8.111047      2.080247
  H      -1.911706     -4.801801      0.838514
  H      -3.663333     -4.963572      0.686179
  H      -1.750232     -6.435635      2.565123
  H      -2.664605     -7.151503      1.206385
  C       0.846629     -0.367325      2.892434
  N      -0.571913     -0.030455      2.873626
  C      -1.364308     -0.788924      3.842172
  C      -1.635397     -2.254904      3.484786
  C      -2.482230     -2.608857      2.231464
  C      -1.551835     -2.486361      0.994364
  C      -2.220756     -2.499655     -0.388556
  C      -3.402295     -1.530467     -0.461946
  C      -4.361498     -1.768953      0.704601
  C      -3.633497     -1.597807      2.036200
  C      -9.989785     -6.252651      6.017365
  N      -8.627305     -6.610721      5.643058
  C      -7.636123     -5.582830      5.983426
  C      -7.699723     -4.301746      5.149001
  C      -7.360133     -4.383364      3.634806
  C      -8.555045     -4.996576      2.864337
  C      -8.391031     -5.035513      1.333017
  C      -7.570145     -3.844171      0.813383
  C      -7.786408     -2.645245      1.731628
  C      -7.193414     -2.918945      3.120755
  C      -2.337092     -0.789949      8.317648
  N      -2.392078     -1.899948      7.373044
  C      -1.790730     -3.130498      7.903228
  C      -1.891358     -4.285356      6.902705
  C      -3.148736     -5.222901      6.935617
  C      -2.841100     -6.419123      7.871189
  C      -2.813433     -6.072847      9.365943
  C      -4.077722     -5.314992      9.831639
  C      -5.078744     -5.184234      8.685179
  C      -4.431467     -4.513540      7.473733
  H       1.297365     -0.331631      3.908098
  H       1.398919      0.325560      2.242788
  H       0.999574     -1.383498      2.499301
  H      -0.682977      0.965341      3.066968
  H      -0.864023     -0.793209      4.841271
  H      -2.322705     -0.268095      3.980002
  H      -0.684993     -2.812314      3.415750
  H      -2.164528     -2.672701      4.349940
  H      -0.750891     -3.242471      1.051521
  H      -1.056907     -1.510254      1.122831
  H      -1.466973     -2.239538     -1.150398
  H      -2.583524     -3.506740     -0.645643
  H      -3.920407     -1.637226     -1.429083
  H      -3.032686     -0.490031     -0.410246
  H      -5.206684     -1.065141      0.651952
  H      -4.793872     -2.782535      0.638770
  H      -4.325503     -1.660276      2.885331
  H      -3.200867     -0.582960      2.049729
  H     -10.084546     -5.901027      7.067150
  H     -10.362737     -5.449637      5.361730
  H     -10.648538     -7.121660      5.882704
  H      -8.367207     -7.472366      6.127838
  H      -7.723145     -5.280582      7.050598
  H      -6.636304     -6.029937      5.868593
  H      -6.978808     -3.599615      5.601309
  H      -8.690704     -3.827167      5.254335
  H      -8.813477     -5.981233      3.274261
  H      -9.410830     -4.346074      3.105856
  H      -9.395025     -5.019814      0.879187
  H      -7.926947     -5.978180      1.005828
  H      -7.841407     -3.610102     -0.227124
  H      -6.497600     -4.098766      0.817330
  H      -8.868493     -2.437867      1.803614
  H      -7.327184     -1.737724      1.312583
  H      -6.121700     -2.694580      3.102103
  H      -7.637207     -2.229066      3.854267
  H      -2.982718     -1.009555      9.180885
  H      -2.711271      0.122335      7.837019
  H      -1.316930     -0.584605      8.708351
  H      -1.884640     -1.637395      6.522703
  H      -2.309260     -3.366745      8.845048
  H      -0.726724     -2.964585      8.173147
  H      -1.829184     -3.857657      5.892445
  H      -0.997316     -4.919722      7.011998
  H      -1.868022     -6.860615      7.611314
  H      -3.601945     -7.197895      7.696506
  H      -2.708874     -7.016110      9.923701
  H      -1.906200     -5.492805      9.592949
  H      -4.534494     -5.816279     10.697188
  H      -3.809452     -4.301363     10.172430
  H      -5.949483     -4.587753      9.000240
  H      -5.471669     -6.177787      8.410875
  H      -4.206691     -3.471035      7.731604
  H      -5.154436     -4.466952      6.654381
  N      -4.489699     -3.079087      4.823557
  N      -4.729664     -2.010171      5.412387
  H      -4.061286     -1.874882      6.211161
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.104586826404
  N      -3.004712     -4.008905      2.492129
  C      -2.806544     -4.997343      1.426426
  C      -2.684876     -6.391794      2.012150
  N      -3.799072     -6.645503      2.945367
  C      -5.058962     -7.016140      2.265273
  C      -6.220469     -6.575491      3.135566
  N      -6.085679     -5.141725      3.434119
  Mo     -4.213273     -4.647524      3.985067
  N      -3.435409     -5.708438      5.538038
  C      -2.669489     -6.885512      5.104384
  C      -3.429500     -7.605102      4.006356
  H      -2.528850     -7.613643      5.915996
  H      -1.649638     -6.620321      4.753871
  H      -4.358159     -8.010844      4.431133
  H      -2.844352     -8.444138      3.586158
  H      -7.154760     -6.805285      2.609652
  H      -6.252244     -7.189280      4.057987
  H      -5.098212     -6.474614      1.309521
  H      -5.083335     -8.101597      2.055235
  H      -1.880633     -4.817200      0.862323
  H      -3.630846     -4.970597      0.684502
  H      -1.749904     -6.450058      2.588439
  H      -2.652650     -7.163896      1.220563
  C       0.834089     -0.362362      2.899010
  N      -0.584713     -0.027315      2.870887
  C      -1.381176     -0.781769      3.839036
  C      -1.642926     -2.250988      3.489663
  C      -2.479503     -2.615953      2.233456
  C      -1.543393     -2.490417      1.000495
  C      -2.204778     -2.513879     -0.385645
  C      -3.393467     -1.554223     -0.468417
  C      -4.356605     -1.792086      0.694893
  C      -3.635937     -1.613061      2.028982
  C     -10.002199     -6.248469      5.984721
  N      -8.640500     -6.619478      5.617146
  C      -7.643494     -5.603660      5.973095
  C      -7.696637     -4.314858      5.152992
  C      -7.363569     -4.384082      3.637281
  C      -8.563320     -4.988716      2.866720
  C      -8.406693     -5.014864      1.333755
  C      -7.579427     -3.825031      0.822148
  C      -7.791915     -2.630252      1.747867
  C      -7.199562     -2.914562      3.136101
  C      -2.328344     -0.786513      8.338600
  N      -2.390052     -1.885599      7.379361
  C      -1.784187     -3.122328      7.893237
  C      -1.894510     -4.272077      6.884786
  C      -3.145224     -5.217678      6.932205
  C      -2.815622     -6.403193      7.874252
  C      -2.776118     -6.040873      9.365684
  C      -4.052299     -5.306834      9.838780
  C      -5.060705     -5.193424      8.696143
  C      -4.426756     -4.514931      7.481224
  H       1.278998     -0.321511      3.916936
  H       1.389301      0.328081      2.249333
  H       0.989927     -1.380081      2.511442
  H      -0.697949      0.969351      3.058075
  H      -0.887717     -0.777130      4.841789
  H      -2.342700     -0.264085      3.966465
  H      -0.689793     -2.805084      3.431198
  H      -2.176823     -2.669373      4.351449
  H      -0.736253     -3.239334      1.064871
  H      -1.057257     -1.510010      1.128146
  H      -1.448767     -2.250475     -1.144144
  H      -2.556876     -3.524758     -0.640839
  H      -3.907258     -1.669271     -1.436633
  H      -3.031497     -0.511312     -0.420973
  H      -5.205109     -1.092699      0.635336
  H      -4.784669     -2.806671      0.631822
  H      -4.333007     -1.676483      2.874154
  H      -3.209451     -0.595671      2.042330
  H     -10.101475     -5.900492      7.035566
  H     -10.362421     -5.439507      5.332018
  H     -10.668593     -7.109949      5.841990
  H      -8.393952     -7.486098      6.098267
  H      -7.733558     -5.310794      7.042767
  H      -6.646149     -6.055720      5.857137
  H      -6.969346     -3.624907      5.610313
  H      -8.682233     -3.832035      5.267636
  H      -8.821534     -5.977299      3.268669
  H      -9.416872     -4.338774      3.117809
  H      -9.412249     -4.987295      0.883671
  H      -7.951014     -5.958095      0.996216
  H      -7.846880     -3.584223     -0.218244
  H      -6.508810     -4.084693      0.827620
  H      -8.873388     -2.420838      1.821748
  H      -7.331286     -1.720748      1.334390
  H      -6.128743     -2.686768      3.122397
  H      -7.645829     -2.232504      3.875441
  H      -2.970415     -1.017960      9.201726
  H      -2.703602      0.132888      7.869854
  H      -1.306550     -0.589037      8.725751
  H      -1.885301     -1.612315      6.530773
  H      -2.291580     -3.365158      8.839062
  H      -0.717538     -2.958500      8.153981
  H      -1.848674     -3.840240      5.875443
  H      -0.995095     -4.901965      6.979707
  H      -1.840848     -6.835408      7.604973
  H      -3.569796     -7.192347      7.716952
  H      -2.643010     -6.974482      9.932907
  H      -1.879678     -5.437592      9.574237
  H      -4.496596     -5.818081     10.705633
  H      -3.801356     -4.289030     10.180618
  H      -5.939405     -4.610858      9.014739
  H      -5.438680     -6.193469      8.423879
  H      -4.205120     -3.472262      7.743325
  H      -5.155184     -4.468382      6.666029
  N      -4.491659     -3.089529      4.824856
  N      -4.734483     -2.024169      5.417042
  H      -4.068519     -1.894549      6.220967
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.104704959271
  N      -2.993912     -4.015067      2.491355
  C      -2.780208     -5.006465      1.432145
  C      -2.668163     -6.398574      2.024144
  N      -3.798804     -6.646480      2.940260
  C      -5.049546     -7.006802      2.237628
  C      -6.225816     -6.569582      3.089068
  N      -6.090307     -5.141640      3.410737
  Mo     -4.218813     -4.652889      3.972414
  N      -3.448446     -5.708605      5.532500
  C      -2.696271     -6.898088      5.111630
  C      -3.453048     -7.609100      4.006132
  H      -2.577282     -7.625549      5.927311
  H      -1.668020     -6.649343      4.774190
  H      -4.391862     -8.002926      4.420094
  H      -2.873052     -8.455623      3.593289
  H      -7.148780     -6.783708      2.536436
  H      -6.285005     -7.197860      4.000764
  H      -5.069073     -6.458613      1.285021
  H      -5.074634     -8.090694      2.019103
  H      -1.846182     -4.827350      0.880600
  H      -3.593465     -4.981886      0.678380
  H      -1.743049     -6.455585      2.616443
  H      -2.624752     -7.174345      1.235880
  C       0.842471     -0.379709      2.936983
  N      -0.573938     -0.035726      2.899867
  C      -1.382179     -0.789809      3.858300
  C      -1.642324     -2.257360      3.503895
  C      -2.467392     -2.621943      2.240253
  C      -1.523272     -2.491694      1.014605
  C      -2.175939     -2.520043     -0.374720
  C      -3.367266     -1.563874     -0.465784
  C      -4.336524     -1.800497      0.691377
  C      -3.624317     -1.621271      2.029085
  C      -9.980654     -6.278281      5.997654
  N      -8.622666     -6.649970      5.613169
  C      -7.620042     -5.639096      5.970704
  C      -7.679341     -4.342372      5.164520
  C      -7.368740     -4.392530      3.642550
  C      -8.578851     -4.989624      2.881402
  C      -8.450377     -4.989554      1.345339
  C      -7.630328     -3.792780      0.838329
  C      -7.829806     -2.611422      1.783999
  C      -7.217181     -2.915228      3.159447
  C      -2.322973     -0.761934      8.288033
  N      -2.377837     -1.862873      7.328906
  C      -1.786631     -3.101955      7.856189
  C      -1.903657     -4.261897      6.858711
  C      -3.154023     -5.208151      6.921975
  C      -2.813943     -6.384466      7.874314
  C      -2.769842     -6.001430      9.359719
  C      -4.064114     -5.295151      9.831855
  C      -5.068990     -5.189133      8.684312
  C      -4.433931     -4.503296      7.473870
  H       1.279603     -0.346584      3.958613
  H       1.406825      0.310551      2.294720
  H       0.994593     -1.396754      2.545561
  H      -0.682633      0.960824      3.090656
  H      -0.898806     -0.787636      4.865954
  H      -2.344232     -0.270610      3.976853
  H      -0.689505     -2.813208      3.455045
  H      -2.185155     -2.678417      4.356788
  H      -0.711708     -3.235686      1.085322
  H      -1.043996     -1.508518      1.144595
  H      -1.416365     -2.255607     -1.128223
  H      -2.521707     -3.533084     -0.630244
  H      -3.875987     -1.682007     -1.435885
  H      -3.008370     -0.520012     -0.418876
  H      -5.185486     -1.101700      0.625862
  H      -4.764094     -2.814745      0.627711
  H      -4.326602     -1.688052      2.868390
  H      -3.200970     -0.602592      2.047434
  H     -10.068552     -5.940163      7.053378
  H     -10.343670     -5.462021      5.357917
  H     -10.653076     -7.135823      5.852118
  H      -8.376162     -7.521047      6.084747
  H      -7.700654     -5.356384      7.045146
  H      -6.623897     -6.090173      5.842500
  H      -6.944313     -3.659157      5.619875
  H      -8.661905     -3.858179      5.299574
  H      -8.827400     -5.986065      3.270542
  H      -9.430874     -4.348046      3.158056
  H      -9.463994     -4.953253      0.913774
  H      -8.002640     -5.927892      0.984055
  H      -7.911143     -3.538070     -0.195314
  H      -6.559775     -4.052374      0.826209
  H      -8.910328     -2.405121      1.877087
  H      -7.377350     -1.694452      1.377027
  H      -6.147714     -2.682113      3.135287
  H      -7.654620     -2.246420      3.916016
  H      -2.979829     -0.989737      9.141003
  H      -2.688077      0.158832      7.813358
  H      -1.306094     -0.575240      8.685252
  H      -1.856417     -1.595529      6.488503
  H      -2.300128     -3.331304      8.802156
  H      -0.718097     -2.945851      8.118638
  H      -1.862310     -3.838270      5.846236
  H      -1.003025     -4.891025      6.953776
  H      -1.838277     -6.814912      7.600887
  H      -3.565230     -7.180447      7.734002
  H      -2.605081     -6.922131      9.939900
  H      -1.888911     -5.369306      9.550540
  H      -4.504959     -5.824779     10.689460
  H      -3.834523     -4.276233     10.186631
  H      -5.956245     -4.617179      9.000327
  H      -5.435096     -6.193514      8.407898
  H      -4.210860     -3.462016      7.744526
  H      -5.161561     -4.450142      6.658506
  N      -4.505780     -3.099588      4.816754
  N      -4.757626     -2.038828      5.411461
  H      -4.071545     -1.886493      6.194872
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.104831959589
  N      -2.976264     -4.020508      2.493150
  C      -2.755004     -5.018327      1.442693
  C      -2.656546     -6.407172      2.040585
  N      -3.799560     -6.642864      2.942756
  C      -5.044764     -6.987776      2.224474
  C      -6.230060     -6.547719      3.060741
  N      -6.087164     -5.125885      3.400072
  Mo     -4.213248     -4.649529      3.967225
  N      -3.449057     -5.706165      5.530963
  C      -2.717502     -6.911612      5.121844
  C      -3.477761     -7.609831      4.011016
  H      -2.622774     -7.638109      5.940937
  H      -1.681120     -6.683751      4.795241
  H      -4.426616     -7.986463      4.417236
  H      -2.909559     -8.466512      3.602771
  H      -7.142358     -6.742002      2.483649
  H      -6.317111     -7.186846      3.962150
  H      -5.047671     -6.432767      1.275894
  H      -5.075523     -8.069881      1.997761
  H      -1.814786     -4.845049      0.900638
  H      -3.559537     -4.993393      0.680391
  H      -1.740033     -6.468664      2.644612
  H      -2.609376     -7.186183      1.256102
  C       0.833115     -0.361112      2.896357
  N      -0.584627     -0.024004      2.845248
  C      -1.394591     -0.761512      3.815365
  C      -1.641214     -2.237706      3.489722
  C      -2.456019     -2.628641      2.227101
  C      -1.505759     -2.509325      1.004612
  C      -2.149667     -2.561865     -0.388569
  C      -3.348625     -1.617175     -0.499453
  C      -4.322534     -1.846506      0.655413
  C      -3.620138     -1.641639      1.995220
  C      -9.939971     -6.308261      5.996593
  N      -8.580902     -6.666947      5.603559
  C      -7.585198     -5.652037      5.969276
  C      -7.658654     -4.347649      5.177080
  C      -7.362430     -4.379046      3.652855
  C      -8.580273     -4.966364      2.895977
  C      -8.476207     -4.937963      1.357760
  C      -7.651184     -3.741624      0.859315
  C      -7.836030     -2.570844      1.820892
  C      -7.216180     -2.895111      3.188597
  C      -2.359919     -0.782380      8.361843
  N      -2.398073     -1.860538      7.374683
  C      -1.803615     -3.107490      7.880787
  C      -1.916674     -4.251528      6.863463
  C      -3.158528     -5.205267      6.921499
  C      -2.810841     -6.379080      7.876302
  C      -2.769357     -5.988287      9.358391
  C      -4.080035     -5.310204      9.828853
  C      -5.079022     -5.205167      8.675317
  C      -4.441045     -4.507367      7.473585
  H       1.264802     -0.305705      3.919217
  H       1.397799      0.318589      2.243644
  H       0.991083     -1.384629      2.526110
  H      -0.698205      0.975723      3.014516
  H      -0.916788     -0.733331      4.825657
  H      -2.360747     -0.246963      3.915493
  H      -0.683596     -2.786632      3.455790
  H      -2.188078     -2.653420      4.344152
  H      -0.688986     -3.245624      1.092532
  H      -1.034889     -1.520380      1.122592
  H      -1.387236     -2.300513     -1.140381
  H      -2.485158     -3.580921     -0.633440
  H      -3.851413     -1.753029     -1.470488
  H      -2.998474     -0.569659     -0.465252
  H      -5.178206     -1.157256      0.574452
  H      -4.740797     -2.866004      0.604029
  H      -4.327402     -1.703308      2.831328
  H      -3.206328     -0.618606      2.001654
  H     -10.023647     -5.980008      7.055442
  H     -10.312652     -5.488345      5.366642
  H     -10.607281     -7.168695      5.845890
  H      -8.327706     -7.540256      6.067768
  H      -7.665688     -5.381804      7.046574
  H      -6.585265     -6.093503      5.835948
  H      -6.924292     -3.664917      5.632461
  H      -8.642144     -3.869745      5.326735
  H      -8.820436     -5.970719      3.269291
  H      -9.430625     -4.333220      3.197200
  H      -9.496522     -4.882472      0.943538
  H      -8.045575     -5.874461      0.970775
  H      -7.936872     -3.472512     -0.169331
  H      -6.582739     -4.010357      0.837083
  H      -8.915137     -2.360325      1.924472
  H      -7.382587     -1.650485      1.422407
  H      -6.147378     -2.657960      3.165158
  H      -7.651565     -2.238819      3.957303
  H      -3.024407     -1.039035      9.202039
  H      -2.729326      0.146996      7.903868
  H      -1.347075     -0.599261      8.771565
  H      -1.869763     -1.570103      6.546963
  H      -2.316207     -3.355708      8.821740
  H      -0.736037     -2.952888      8.149126
  H      -1.886250     -3.811187      5.857633
  H      -1.010939     -4.875526      6.942783
  H      -1.833472     -6.804916      7.602178
  H      -3.557321     -7.180104      7.742648
  H      -2.577997     -6.900091      9.944700
  H      -1.904745     -5.332228      9.540729
  H      -4.517823     -5.859306     10.675464
  H      -3.870034     -4.292371     10.198295
  H      -5.972912     -4.642397      8.989184
  H      -5.436401     -6.210758      8.391148
  H      -4.220524     -3.469024      7.758018
  H      -5.164684     -4.445968      6.655570
  N      -4.490093     -3.094396      4.811972
  N      -4.738251     -2.032763      5.405646
  H      -4.082850     -1.903172      6.218562
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.104952716042
  N      -2.971452     -4.025454      2.499749
  C      -2.744414     -5.024770      1.451080
  C      -2.656872     -6.414022      2.051028
  N      -3.807193     -6.643909      2.945786
  C      -5.049773     -6.981663      2.219727
  C      -6.237924     -6.539679      3.050730
  N      -6.090435     -5.119499      3.397416
  Mo     -4.215171     -4.650319      3.968743
  N      -3.454970     -5.709355      5.533070
  C      -2.733334     -6.921547      5.126861
  C      -3.497095     -7.613844      4.014720
  H      -2.646877     -7.647845      5.946797
  H      -1.694284     -6.702644      4.801963
  H      -4.450562     -7.981233      4.418834
  H      -2.936162     -8.475967      3.608086
  H      -7.145340     -6.726524      2.463748
  H      -6.335977     -7.181902      3.947904
  H      -5.046573     -6.423225      1.273161
  H      -5.083568     -8.062727      1.988723
  H      -1.798637     -4.854855      0.917153
  H      -3.542191     -4.998126      0.680795
  H      -1.744842     -6.480217      2.661678
  H      -2.608138     -7.193233      1.267011
  C       0.821711     -0.347747      2.908056
  N      -0.597185     -0.016847      2.848058
  C      -1.409500     -0.755751      3.815508
  C      -1.648158     -2.233178      3.491899
  C      -2.456162     -2.632488      2.227500
  C      -1.499139     -2.514542      1.009951
  C      -2.131045     -2.568672     -0.387752
  C      -3.332542     -1.629591     -0.506597
  C      -4.313794     -1.865404      0.639982
  C      -3.624259     -1.652326      1.984829
  C      -9.924767     -6.333281      5.996267
  N      -8.562801     -6.678259      5.600365
  C      -7.575139     -5.656281      5.966874
  C      -7.658700     -4.349590      5.180305
  C      -7.364172     -4.372319      3.655785
  C      -8.584399     -4.955053      2.899322
  C      -8.487107     -4.916920      1.360696
  C      -7.653177     -3.725452      0.866390
  C      -7.831512     -2.556034      1.830727
  C      -7.217510     -2.886558      3.199536
  C      -2.353943     -0.777474      8.344790
  N      -2.404749     -1.862458      7.366628
  C      -1.802708     -3.105342      7.870265
  C      -1.920639     -4.250349      6.855847
  C      -3.159736     -5.206356      6.922324
  C      -2.809200     -6.379022      7.876582
  C      -2.765922     -5.989929      9.359156
  C      -4.077249     -5.316128      9.832787
  C      -5.076890     -5.206616      8.680256
  C      -4.440395     -4.508712      7.477635
  H       1.246508     -0.290613      3.933708
  H       1.387226      0.334944      2.259171
  H       0.987103     -1.370444      2.538516
  H      -0.715662      0.982714      3.015276
  H      -0.937492     -0.723089      4.828107
  H      -2.378175     -0.244594      3.909217
  H      -0.687775     -2.777127      3.462001
  H      -2.196408     -2.649227      4.344607
  H      -0.682013     -3.248874      1.103770
  H      -1.030670     -1.525351      1.130216
  H      -1.363798     -2.303443     -1.132991
  H      -2.460115     -3.587725     -0.636790
  H      -3.826226     -1.767134     -1.481233
  H      -2.988268     -0.581472     -0.468439
  H      -5.174613     -1.184086      0.551378
  H      -4.721862     -2.888630      0.585999
  H      -4.337547     -1.716095      2.815210
  H      -3.217299     -0.627061      1.991315
  H     -10.010345     -6.005148      7.055156
  H     -10.306177     -5.517617      5.365169
  H     -10.583570     -7.200732      5.847298
  H      -8.301122     -7.549678      6.063597
  H      -7.657116     -5.390717      7.044942
  H      -6.571641     -6.089250      5.830799
  H      -6.928094     -3.663733      5.637205
  H      -8.645017     -3.878665      5.333912
  H      -8.821100     -5.962518      3.266213
  H      -9.433422     -4.324360      3.209324
  H      -9.508965     -4.848301      0.952666
  H      -8.068142     -5.854847      0.963915
  H      -7.936711     -3.451298     -0.161649
  H      -6.586883     -4.002412      0.843762
  H      -8.909632     -2.338561      1.932243
  H      -7.371264     -1.637804      1.435682
  H      -6.149008     -2.648619      3.184200
  H      -7.658200     -2.234305      3.968806
  H      -3.004912     -1.026940      9.196980
  H      -2.730937      0.148239      7.886883
  H      -1.334507     -0.588131      8.740212
  H      -1.889283     -1.577376      6.528570
  H      -2.308481     -3.351837      8.815585
  H      -0.733935     -2.947722      8.129923
  H      -1.900518     -3.810091      5.849923
  H      -1.012985     -4.871898      6.926076
  H      -1.832934     -6.804386      7.601417
  H      -3.555129     -7.179715      7.743798
  H      -2.570376     -6.901448      9.944258
  H      -1.903327     -5.331449      9.540878
  H      -4.514261     -5.869785     10.677097
  H      -3.867677     -4.299988     10.206859
  H      -5.968179     -4.641978      8.996683
  H      -5.438498     -6.209863      8.395086
  H      -4.218306     -3.470916      7.762158
  H      -5.165190     -4.446685      6.660724
  N      -4.485177     -3.090847      4.811116
  N      -4.727773     -2.025787      5.402465
  H      -4.066981     -1.888407      6.209641
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105047307495
  N      -2.966788     -4.028099      2.500223
  C      -2.726837     -5.032243      1.458337
  C      -2.647493     -6.419169      2.065142
  N      -3.808554     -6.643153      2.949066
  C      -5.046730     -6.973365      2.211777
  C      -6.240759     -6.529730      3.034429
  N      -6.089676     -5.112295      3.393354
  Mo     -4.212947     -4.649311      3.968093
  N      -3.457897     -5.709070      5.534529
  C      -2.747055     -6.929462      5.134448
  C      -3.513043     -7.615961      4.019956
  H      -2.671188     -7.654377      5.956963
  H      -1.704387     -6.721465      4.812684
  H      -4.472390     -7.972268      4.420720
  H      -2.959873     -8.484515      3.616244
  H      -7.140747     -6.707295      2.432794
  H      -6.352883     -7.176862      3.925773
  H      -5.035781     -6.411533      1.266842
  H      -5.083214     -8.053384      1.976444
  H      -1.775898     -4.862985      0.932593
  H      -3.516604     -5.010575      0.678652
  H      -1.742208     -6.485462      2.686336
  H      -2.591819     -7.200792      1.284128
  C       0.813213     -0.332179      2.916899
  N      -0.606851     -0.008337      2.845949
  C      -1.421991     -0.748183      3.810857
  C      -1.652775     -2.226867      3.489299
  C      -2.455298     -2.634349      2.223622
  C      -1.493732     -2.516812      1.009559
  C      -2.117546     -2.581115     -0.391815
  C      -3.327222     -1.652986     -0.520282
  C      -4.311211     -1.896422      0.623042
  C      -3.630521     -1.664806      1.970420
  C      -9.904602     -6.369769      6.008100
  N      -8.543820     -6.701064      5.596397
  C      -7.558750     -5.676250      5.961347
  C      -7.654295     -4.363020      5.187690
  C      -7.362774     -4.367424      3.662022
  C      -8.585130     -4.942133      2.903539
  C      -8.498331     -4.881112      1.364990
  C      -7.655864     -3.691729      0.881744
  C      -7.825591     -2.530737      1.856909
  C      -7.217540     -2.877231      3.223863
  C      -2.336270     -0.769361      8.322788
  N      -2.391487     -1.860112      7.353830
  C      -1.799346     -3.104048      7.865460
  C      -1.922383     -4.251659      6.854950
  C      -3.164075     -5.204606      6.924169
  C      -2.821364     -6.378729      7.878931
  C      -2.783046     -5.991265      9.361591
  C      -4.098903     -5.323123      9.831631
  C      -5.089448     -5.199407      8.672955
  C      -4.442269     -4.500644      7.476898
  H       1.229823     -0.271893      3.945732
  H       1.379895      0.353057      2.271646
  H       0.987101     -1.354398      2.549504
  H      -0.730854      0.991041      3.010570
  H      -0.956155     -0.710788      4.825714
  H      -2.393070     -0.240393      3.897579
  H      -0.689488     -2.765427      3.461740
  H      -2.201874     -2.642823      4.341334
  H      -0.672183     -3.245514      1.111331
  H      -1.031953     -1.523865      1.127272
  H      -1.348433     -2.311180     -1.134065
  H      -2.437449     -3.603973     -0.639534
  H      -3.814613     -1.798574     -1.497547
  H      -2.992844     -0.601045     -0.483484
  H      -5.181872     -1.228852      0.526212
  H      -4.702056     -2.926956      0.572129
  H      -4.345734     -1.731953      2.799446
  H      -3.234377     -0.635159      1.970987
  H      -9.982644     -6.049672      7.069623
  H     -10.297614     -5.552750      5.385501
  H     -10.558132     -7.241010      5.859180
  H      -8.271174     -7.573960      6.050444
  H      -7.633453     -5.420724      7.042251
  H      -6.553781     -6.102208      5.813156
  H      -6.926656     -3.676145      5.648471
  H      -8.643597     -3.900478      5.349194
  H      -8.814934     -5.955957      3.256005
  H      -9.433659     -4.319600      3.230354
  H      -9.522706     -4.794459      0.967553
  H      -8.094020     -5.817290      0.948909
  H      -7.939529     -3.405064     -0.142589
  H      -6.591992     -3.976653      0.854068
  H      -8.902201     -2.305300      1.958031
  H      -7.356740     -1.613048      1.471422
  H      -6.149520     -2.638502      3.217690
  H      -7.663011     -2.234273      3.998175
  H      -2.985594     -1.009441      9.178239
  H      -2.711985      0.153559      7.860537
  H      -1.315882     -0.578197      8.715771
  H      -1.874430     -1.584059      6.513563
  H      -2.312419     -3.341949      8.809445
  H      -0.730255     -2.952547      8.128260
  H      -1.905636     -3.811451      5.849087
  H      -1.016320     -4.875821      6.920239
  H      -1.846587     -6.809606      7.607457
  H      -3.571113     -7.175266      7.743493
  H      -2.584425     -6.902400      9.946535
  H      -1.924258     -5.328464      9.546505
  H      -4.543767     -5.887759     10.664723
  H      -3.891300     -4.311865     10.219963
  H      -5.977428     -4.628784      8.987279
  H      -5.459062     -6.197238      8.380614
  H      -4.214397     -3.465482      7.766091
  H      -5.162490     -4.431035      6.657300
  N      -4.481976     -3.086774      4.807415
  N      -4.721757     -2.019250      5.395264
  H      -4.058858     -1.875658      6.198666
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105095389981
  N      -2.969022     -4.024653      2.502330
  C      -2.719376     -5.031233      1.464774
  C      -2.644910     -6.417220      2.073465
  N      -3.812164     -6.640878      2.949378
  C      -5.047150     -6.966768      2.205642
  C      -6.245414     -6.524333      3.023591
  N      -6.094252     -5.109535      3.392709
  Mo     -4.215832     -4.648266      3.969062
  N      -3.461605     -5.710861      5.534121
  C      -2.756163     -6.933992      5.135380
  C      -3.523803     -7.616386      4.019397
  H      -2.684610     -7.658623      5.958499
  H      -1.712214     -6.730809      4.814790
  H      -4.485841     -7.967169      4.418457
  H      -2.975121     -8.487698      3.615584
  H      -7.140014     -6.695769      2.412471
  H      -6.365773     -7.176181      3.909900
  H      -5.032324     -6.402597      1.262300
  H      -5.084354     -8.046019      1.967016
  H      -1.765206     -4.861081      0.945489
  H      -3.502284     -5.012451      0.678296
  H      -1.745020     -6.483162      2.701839
  H      -2.583416     -7.199534      1.293461
  C       0.809131     -0.323501      2.931711
  N      -0.611179     -0.002250      2.851585
  C      -1.430763     -0.741865      3.813502
  C      -1.657581     -2.221534      3.493382
  C      -2.455203     -2.630981      2.225545
  C      -1.488422     -2.517529      1.015054
  C      -2.105137     -2.589587     -0.389194
  C      -3.315659     -1.664167     -0.526645
  C      -4.303548     -1.905754      0.614667
  C      -3.629375     -1.663719      1.963770
  C      -9.902243     -6.372335      6.004980
  N      -8.541904     -6.701029      5.591469
  C      -7.558016     -5.676707      5.959293
  C      -7.658576     -4.361421      5.189785
  C      -7.368521     -4.364988      3.663478
  C      -8.594835     -4.939454      2.909823
  C      -8.518475     -4.879185      1.370536
  C      -7.666357     -3.699877      0.881468
  C      -7.824801     -2.532777      1.851931
  C      -7.223383     -2.876266      3.223500
  C      -2.329106     -0.769367      8.316724
  N      -2.384629     -1.859329      7.346932
  C      -1.797984     -3.105216      7.859705
  C      -1.923697     -4.251290      6.848169
  C      -3.163417     -5.205571      6.923368
  C      -2.816523     -6.378898      7.875871
  C      -2.770389     -5.990113      9.358660
  C      -4.087759     -5.329637      9.836798
  C      -5.081177     -5.200099      8.680756
  C      -4.438204     -4.500944      7.482426
  H       1.218768     -0.262894      3.963499
  H       1.378600      0.363279      2.290472
  H       0.987910     -1.345248      2.564852
  H      -0.737488      0.997180      3.014677
  H      -0.971106     -0.701318      4.830768
  H      -2.403160     -0.235282      3.893728
  H      -0.693440     -2.758475      3.468963
  H      -2.208858     -2.635921      4.344563
  H      -0.666321     -3.244398      1.124453
  H      -1.028282     -1.523225      1.130180
  H      -1.333162     -2.321208     -1.129581
  H      -2.422782     -3.614418     -0.633933
  H      -3.798293     -1.814277     -1.506015
  H      -2.983000     -0.611183     -0.492078
  H      -5.177235     -1.243855      0.511011
  H      -4.686785     -2.938568      0.567106
  H      -4.345884     -1.729112      2.791679
  H      -3.236243     -0.633110      1.959952
  H      -9.980748     -6.058059      7.067444
  H     -10.296302     -5.552035      5.387304
  H     -10.553256     -7.242949      5.851481
  H      -8.267654     -7.576436      6.040545
  H      -7.630532     -5.425060      7.040742
  H      -6.552642     -6.100436      5.807103
  H      -6.933423     -3.671297      5.650857
  H      -8.649193     -3.902852      5.352957
  H      -8.822171     -5.953817      3.263789
  H      -9.440959     -4.317346      3.243440
  H      -9.544767     -4.779587      0.981053
  H      -8.129639     -5.820065      0.949939
  H      -7.950090     -3.414468     -0.143595
  H      -6.606472     -3.994926      0.852025
  H      -8.899258     -2.296050      1.948875
  H      -7.345692     -1.621740      1.463299
  H      -6.155752     -2.637776      3.224578
  H      -7.673155     -2.230950      3.993580
  H      -2.982196     -1.008361      9.170581
  H      -2.701809      0.154858      7.854309
  H      -1.309431     -0.580122      8.713397
  H      -1.866172     -1.584567      6.507042
  H      -2.316042     -3.340878      8.801612
  H      -0.729495     -2.957993      8.126293
  H      -1.915306     -3.808196      5.843521
  H      -1.016711     -4.874433      6.904335
  H      -1.843923     -6.812384      7.599090
  H      -3.569381     -7.173734      7.744957
  H      -2.561948     -6.898971      9.943421
  H      -1.914528     -5.321280      9.537756
  H      -4.530852     -5.903053     10.665275
  H      -3.881147     -4.321838     10.234800
  H      -5.966085     -4.627484      9.000047
  H      -5.455614     -6.195357      8.387718
  H      -4.206735     -3.466467      7.771152
  H      -5.162014     -4.429338      6.665580
  N      -4.482323     -3.086407      4.809489
  N      -4.720800     -2.019152      5.397277
  H      -4.050851     -1.870477      6.192976
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105142891405
  N      -2.963065     -4.027304      2.505979
  C      -2.702436     -5.035939      1.473572
  C      -2.638863     -6.420793      2.084401
  N      -3.815857     -6.639659      2.947422
  C      -5.044707     -6.956043      2.190700
  C      -6.249378     -6.513257      2.998792
  N      -6.095600     -5.103144      3.382639
  Mo     -4.217302     -4.648270      3.967097
  N      -3.471445     -5.713072      5.534427
  C      -2.776105     -6.943294      5.140310
  C      -3.543450     -7.617962      4.019044
  H      -2.718158     -7.668679      5.963878
  H      -1.727634     -6.751886      4.827268
  H      -4.511408     -7.958708      4.412556
  H      -3.001191     -8.494920      3.618463
  H      -7.137526     -6.674445      2.375296
  H      -6.383961     -7.172229      3.878059
  H      -5.018267     -6.387575      1.250069
  H      -5.085099     -8.034035      1.946576
  H      -1.741306     -4.868423      0.967015
  H      -3.473950     -5.017088      0.676309
  H      -1.746414     -6.489541      2.722483
  H      -2.571534     -7.203942      1.305660
  C       0.801655     -0.314271      2.934933
  N      -0.618867      0.004446      2.846353
  C      -1.442132     -0.732001      3.807775
  C      -1.662673     -2.214629      3.495440
  C      -2.453716     -2.632590      2.226912
  C      -1.483265     -2.516647      1.019839
  C      -2.094365     -2.599475     -0.386100
  C      -3.314326     -1.686588     -0.530704
  C      -4.302731     -1.933523      0.609141
  C      -3.633633     -1.675115      1.957303
  C      -9.887152     -6.395327      6.006615
  N      -8.527885     -6.717414      5.583157
  C      -7.544453     -5.692505      5.950815
  C      -7.653894     -4.372086      5.192074
  C      -7.370124     -4.362775      3.663948
  C      -8.598790     -4.934058      2.910839
  C      -8.530392     -4.859490      1.371604
  C      -7.671303     -3.682813      0.888322
  C      -7.824599     -2.519128      1.863298
  C      -7.229467     -2.870946      3.235604
  C      -2.301670     -0.770429      8.323231
  N      -2.371781     -1.857142      7.350090
  C      -1.792702     -3.109787      7.857362
  C      -1.930114     -4.250561      6.840011
  C      -3.170266     -5.203443      6.922022
  C      -2.822286     -6.372238      7.879290
  C      -2.772628     -5.975714      9.359650
  C      -4.092009     -5.319830      9.838673
  C      -5.084735     -5.189434      8.682398
  C      -4.442463     -4.494573      7.481344
  H       1.205279     -0.251384      3.968916
  H       1.373535      0.372545      2.295878
  H       0.984642     -1.336108      2.570590
  H      -0.747111      1.004372      3.004899
  H      -0.988918     -0.683301      4.827744
  H      -2.416626     -0.227923      3.878893
  H      -0.696702     -2.748814      3.476855
  H      -2.214944     -2.625627      4.347083
  H      -0.654884     -3.235825      1.135201
  H      -1.031729     -1.518153      1.132786
  H      -1.322713     -2.325518     -1.124315
  H      -2.400625     -3.628370     -0.628655
  H      -3.792683     -1.844849     -1.510738
  H      -2.992156     -0.630175     -0.499150
  H      -5.184823     -1.283698      0.499340
  H      -4.671146     -2.972374      0.567884
  H      -4.350266     -1.742321      2.784531
  H      -3.249501     -0.641057      1.947865
  H      -9.960759     -6.084695      7.071223
  H     -10.287440     -5.574470      5.394482
  H     -10.536382     -7.268646      5.854166
  H      -8.248519     -7.594722      6.024481
  H      -7.609331     -5.448535      7.035095
  H      -6.538781     -6.111054      5.787096
  H      -6.930061     -3.682593      5.655328
  H      -8.645711     -3.919002      5.363250
  H      -8.820148     -5.952246      3.257330
  H      -9.444970     -4.317900      3.255065
  H      -9.558124     -4.746638      0.988789
  H      -8.152681     -5.799731      0.939682
  H      -7.953954     -3.391058     -0.135167
  H      -6.612204     -3.982344      0.857122
  H      -8.897802     -2.275663      1.957579
  H      -7.337793     -1.609780      1.479617
  H      -6.162680     -2.627207      3.245732
  H      -7.687087     -2.233367      4.007523
  H      -2.953171     -1.005883      9.178615
  H      -2.667522      0.158907      7.864817
  H      -1.279692     -0.592290      8.715776
  H      -1.855006     -1.584126      6.508628
  H      -2.311300     -3.344012      8.799097
  H      -0.723091     -2.971009      8.123620
  H      -1.932711     -3.801666      5.837883
  H      -1.023317     -4.875785      6.882357
  H      -1.851581     -6.809059      7.601770
  H      -3.577180     -7.166297      7.755400
  H      -2.557242     -6.880038      9.949081
  H      -1.920030     -5.301127      9.531782
  H      -4.535851     -5.898018     10.663706
  H      -3.887657     -4.313934     10.242078
  H      -5.968101     -4.614331      9.001569
  H      -5.461784     -6.184388      8.391600
  H      -4.208210     -3.459488      7.765515
  H      -5.167506     -4.423575      6.665759
  N      -4.483299     -3.086832      4.808445
  N      -4.720302     -2.019517      5.395975
  H      -4.047653     -1.873131      6.190610
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105174189197
  N      -2.962719     -4.024701      2.506647
  C      -2.695453     -5.034079      1.476832
  C      -2.634034     -6.418676      2.087627
  N      -3.813482     -6.639108      2.946323
  C      -5.040999     -6.954256      2.187346
  C      -6.247012     -6.512761      2.994860
  N      -6.094698     -5.103627      3.381626
  Mo     -4.216519     -4.647609      3.968436
  N      -3.473817     -5.714358      5.535877
  C      -2.778855     -6.945141      5.142020
  C      -3.543770     -7.618241      4.018142
  H      -2.723887     -7.672106      5.964832
  H      -1.729031     -6.755771      4.832389
  H      -4.512721     -7.958792      4.409346
  H      -3.000740     -8.495189      3.618455
  H      -7.136387     -6.674663      2.373133
  H      -6.379962     -7.173052      3.874022
  H      -5.012889     -6.385094      1.247116
  H      -5.081748     -8.032139      1.942481
  H      -1.730798     -4.866039      0.976834
  H      -3.461363     -5.016056      0.674337
  H      -1.743660     -6.486977      2.728785
  H      -2.562955     -7.201703      1.308986
  C       0.799679     -0.308472      2.928923
  N      -0.621241      0.009126      2.840305
  C      -1.443274     -0.725252      3.804211
  C      -1.663513     -2.209603      3.496634
  C      -2.454864     -2.628425      2.228965
  C      -1.486194     -2.509430      1.020612
  C      -2.099988     -2.594710     -0.384118
  C      -3.324322     -1.686591     -0.526454
  C      -4.309306     -1.935766      0.616441
  C      -3.637032     -1.673175      1.961917
  C      -9.892875     -6.381908      6.013851
  N      -8.538637     -6.710906      5.579733
  C      -7.546271     -5.693035      5.944397
  C      -7.654071     -4.370580      5.188291
  C      -7.370559     -4.363559      3.659607
  C      -8.599384     -4.938029      2.908550
  C      -8.532525     -4.868453      1.369083
  C      -7.668727     -3.697207      0.881374
  C      -7.819509     -2.527586      1.849670
  C      -7.229772     -2.873430      3.226423
  C      -2.286790     -0.775584      8.330241
  N      -2.359817     -1.860704      7.355488
  C      -1.788697     -3.117193      7.862640
  C      -1.929891     -4.254716      6.841630
  C      -3.171824     -5.205368      6.923710
  C      -2.825974     -6.375264      7.880342
  C      -2.774669     -5.980720      9.360807
  C      -4.090090     -5.317562      9.840685
  C      -5.084189     -5.183427      8.686007
  C      -4.442562     -4.493228      7.482351
  H       1.203635     -0.243340      3.962700
  H       1.371072      0.377307      2.288360
  H       0.983179     -1.330863      2.566492
  H      -0.750073      1.009356      2.996367
  H      -0.989515     -0.673034      4.823902
  H      -2.418179     -0.222010      3.874391
  H      -0.697640     -2.744072      3.479030
  H      -2.215226     -2.616771      4.351073
  H      -0.654921     -3.225684      1.134861
  H      -1.037814     -1.509380      1.132872
  H      -1.330954     -2.317601     -1.123960
  H      -2.402594     -3.624813     -0.625678
  H      -3.804413     -1.846378     -1.505410
  H      -3.005560     -0.628998     -0.495901
  H      -5.194344     -1.289734      0.507946
  H      -4.672619     -2.976417      0.578991
  H      -4.351036     -1.740744      2.791834
  H      -3.255137     -0.638202      1.949917
  H      -9.957144     -6.074496      7.080487
  H     -10.292548     -5.556528      5.407886
  H     -10.548792     -7.251284      5.863359
  H      -8.261771     -7.592145      6.014151
  H      -7.601506     -5.451225      7.029916
  H      -6.544393     -6.116254      5.770976
  H      -6.928582     -3.683276      5.651576
  H      -8.644909     -3.915977      5.360094
  H      -8.819853     -5.954829      3.259688
  H      -9.445552     -4.320919      3.251133
  H      -9.559984     -4.751118      0.986213
  H      -8.159831     -5.811940      0.940209
  H      -7.949535     -3.409580     -0.143792
  H      -6.610343     -3.999537      0.852928
  H      -8.891808     -2.278607      1.938831
  H      -7.326361     -1.623255      1.461832
  H      -6.163152     -2.627789      3.239584
  H      -7.692270     -2.233575      3.993552
  H      -2.942033     -1.008450      9.183160
  H      -2.645189      0.156485      7.871539
  H      -1.266011     -0.603775      8.726261
  H      -1.840446     -1.588772      6.515551
  H      -2.311605     -3.350023      8.802203
  H      -0.719549     -2.984772      8.133083
  H      -1.934560     -3.802595      5.840882
  H      -1.024438     -4.882341      6.879574
  H      -1.856427     -6.814228      7.602532
  H      -3.582899     -7.167153      7.755714
  H      -2.564946     -6.887355      9.948963
  H      -1.917932     -5.311841      9.533882
  H      -4.536395     -5.893552     10.665775
  H      -3.880248     -4.312981     10.244539
  H      -5.964530     -4.603841      9.005997
  H      -5.465389     -6.177503      8.397802
  H      -4.206699     -3.457342      7.761487
  H      -5.168795     -4.423519      6.667812
  N      -4.482735     -3.086846      4.810329
  N      -4.719553     -2.019354      5.398000
  H      -4.050195     -1.879763      6.197069
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105201084026
  N      -2.958285     -4.026383      2.511037
  C      -2.681208     -5.037627      1.486005
  C      -2.629977     -6.421915      2.098441
  N      -3.817663     -6.637589      2.946164
  C      -5.040338     -6.943649      2.176075
  C      -6.250871     -6.503169      2.977072
  N      -6.096722     -5.097793      3.376729
  Mo     -4.218490     -4.647254      3.968825
  N      -3.483668     -5.716351      5.538313
  C      -2.800136     -6.955060      5.148878
  C      -3.563339     -7.619721      4.018944
  H      -2.760130     -7.683761      5.971101
  H      -1.745439     -6.778261      4.848704
  H      -4.537880     -7.952149      4.402943
  H      -3.024926     -8.500903      3.622484
  H      -7.136834     -6.657206      2.348440
  H      -6.393149     -7.170026      3.850164
  H      -5.002243     -6.368973      1.239617
  H      -5.083716     -8.019916      1.924376
  H      -1.708961     -4.872386      0.999472
  H      -3.435979     -5.018184      0.673378
  H      -1.745667     -6.492747      2.747899
  H      -2.554156     -7.206085      1.321287
  C       0.791051     -0.299482      2.927862
  N      -0.630132      0.015417      2.833806
  C      -1.453221     -0.715869      3.798740
  C      -1.668578     -2.202772      3.498999
  C      -2.454164     -2.629609      2.230594
  C      -1.482367     -2.511778      1.024575
  C      -2.091612     -2.607161     -0.381393
  C      -3.320368     -1.706788     -0.531248
  C      -4.307110     -1.953162      0.610876
  C      -3.639168     -1.680190      1.956285
  C      -9.879638     -6.401191      6.001574
  N      -8.524245     -6.722873      5.567421
  C      -7.536686     -5.703423      5.939595
  C      -7.651915     -4.376083      5.191675
  C      -7.372252     -4.360030      3.662184
  C      -8.603019     -4.930916      2.911865
  C      -8.542111     -4.850357      1.372310
  C      -7.669796     -3.683609      0.889744
  C      -7.817638     -2.515412      1.860088
  C      -7.234093     -2.867396      3.238384
  C      -2.277093     -0.775700      8.327002
  N      -2.353110     -1.859728      7.351100
  C      -1.789449     -3.119104      7.858731
  C      -1.935156     -4.254617      6.836256
  C      -3.176159     -5.205580      6.924245
  C      -2.826069     -6.373243      7.882246
  C      -2.768469     -5.974182      9.361293
  C      -4.083274     -5.311545      9.844558
  C      -5.081683     -5.179524      8.692780
  C      -4.444561     -4.491555      7.485479
  H       1.191622     -0.229814      3.962615
  H       1.363501      0.384672      2.286616
  H       0.976936     -1.322896      2.569813
  H      -0.761097      1.016105      2.984868
  H      -1.002715     -0.656888      4.819575
  H      -2.429642     -0.215246      3.863217
  H      -0.701531     -2.735193      3.488162
  H      -2.222354     -2.606420      4.354146
  H      -0.647860     -3.222921      1.144490
  H      -1.039524     -1.509046      1.133995
  H      -1.322120     -2.328949     -1.120250
  H      -2.386716     -3.639890     -0.619003
  H      -3.797439     -1.874080     -1.510213
  H      -3.006968     -0.647709     -0.505682
  H      -5.194661     -1.312215      0.496180
  H      -4.665693     -2.995973      0.580195
  H      -4.355801     -1.745186      2.784333
  H      -3.260990     -0.644053      1.940330
  H      -9.945275     -6.100076      7.069697
  H     -10.283480     -5.574030      5.399887
  H     -10.531243     -7.272320      5.846433
  H      -8.244081     -7.606098      5.996781
  H      -7.592167     -5.469364      7.026021
  H      -6.533042     -6.120574      5.762075
  H      -6.927581     -3.689315      5.657615
  H      -8.643940     -3.926303      5.367910
  H      -8.821194     -5.949938      3.257550
  H      -9.448410     -4.316712      3.261681
  H      -9.569593     -4.719554      0.993848
  H      -8.180194     -5.794301      0.935409
  H      -7.946034     -3.392251     -0.135583
  H      -6.612406     -3.990985      0.864218
  H      -8.888913     -2.261003      1.946371
  H      -7.318184     -1.613301      1.475250
  H      -6.168809     -2.616791      3.258795
  H      -7.704400     -2.234833      4.006809
  H      -2.937110     -1.005622      9.177780
  H      -2.627469      0.158928      7.867093
  H      -1.256323     -0.611112      8.726844
  H      -1.830235     -1.589032      6.512949
  H      -2.315088     -3.349985      8.797187
  H      -0.720204     -2.992811      8.131334
  H      -1.946130     -3.800497      5.836606
  H      -1.029840     -4.882369      6.867529
  H      -1.857569     -6.812481      7.600332
  H      -3.583472     -7.165803      7.763690
  H      -2.554799     -6.878623      9.951311
  H      -1.911859     -5.303548      9.528090
  H      -4.527166     -5.888184     10.670701
  H      -3.873438     -4.306692     10.248269
  H      -5.961292     -4.599982      9.014744
  H      -5.462580     -6.174905      8.407898
  H      -4.207428     -3.455053      7.761706
  H      -5.173589     -4.422773      6.673262
  N      -4.479477     -3.086656      4.812442
  N      -4.713811     -2.018428      5.400552
  H      -4.042693     -1.880473      6.198889
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105221984896
  N      -2.959362     -4.024632      2.511004
  C      -2.673875     -5.037227      1.489734
  C      -2.627042     -6.421069      2.103871
  N      -3.819435     -6.635539      2.945223
  C      -5.039255     -6.939139      2.169548
  C      -6.252660     -6.500823      2.967260
  N      -6.099873     -5.096699      3.371982
  Mo     -4.222468     -4.645070      3.967280
  N      -3.491220     -5.714162      5.538771
  C      -2.811944     -6.956337      5.152018
  C      -3.572065     -7.618336      4.018784
  H      -2.778654     -7.685771      5.973794
  H      -1.754967     -6.784178      4.857366
  H      -4.548977     -7.948724      4.398171
  H      -3.033785     -8.500608      3.624697
  H      -7.137195     -6.652832      2.336180
  H      -6.398015     -7.170495      3.837715
  H      -4.997095     -6.361860      1.234929
  H      -5.082221     -8.014671      1.914587
  H      -1.697277     -4.872270      1.011771
  H      -3.421648     -5.018631      0.670815
  H      -1.746285     -6.491789      2.758352
  H      -2.546946     -7.206041      1.327933
  C       0.790380     -0.300883      2.928798
  N      -0.630011      0.017174      2.833797
  C      -1.455007     -0.711856      3.798480
  C      -1.671480     -2.199015      3.501056
  C      -2.455003     -2.627390      2.231605
  C      -1.482066     -2.508765      1.026447
  C      -2.089269     -2.606653     -0.380018
  C      -3.318873     -1.708493     -0.532343
  C      -4.306371     -1.952426      0.609346
  C      -3.640106     -1.678415      1.955431
  C      -9.868522     -6.418807      6.003605
  N      -8.513155     -6.731449      5.563069
  C      -7.529388     -5.707905      5.935454
  C      -7.653033     -4.379402      5.189707
  C      -7.376136     -4.361127      3.659814
  C      -8.608098     -4.932517      2.912047
  C      -8.552927     -4.849862      1.372197
  C      -7.674978     -3.688511      0.888329
  C      -7.819625     -2.517406      1.855968
  C      -7.240696     -2.868104      3.237101
  C      -2.255489     -0.780334      8.333841
  N      -2.340788     -1.862716      7.357026
  C      -1.783766     -3.126059      7.859890
  C      -1.937937     -4.256944      6.833628
  C      -3.181188     -5.203904      6.924642
  C      -2.834900     -6.371866      7.884267
  C      -2.773386     -5.970923      9.362768
  C      -4.082895     -5.299029      9.846464
  C      -5.083407     -5.165878      8.696826
  C      -4.446622     -4.484452      7.485538
  H       1.190159     -0.232367      3.963913
  H       1.364874      0.382226      2.288292
  H       0.973998     -1.324652      2.570571
  H      -0.759014      1.018206      2.984209
  H      -1.005646     -0.651888      4.819648
  H      -2.431136     -0.210441      3.861004
  H      -0.705042     -2.732479      3.493726
  H      -2.227633     -2.599957      4.356121
  H      -0.646115     -3.217702      1.147727
  H      -1.041843     -1.504971      1.135724
  H      -1.319344     -2.327739     -1.118164
  H      -2.381349     -3.640095     -0.617124
  H      -3.795056     -1.878346     -1.511233
  H      -3.006763     -0.649145     -0.508724
  H      -5.193496     -1.311456      0.492658
  H      -4.665665     -2.994698      0.580816
  H      -4.358679     -1.741880      2.781997
  H      -3.261649     -0.642470      1.939409
  H      -9.931013     -6.122674      7.073050
  H     -10.279698     -5.591434      5.406858
  H     -10.516344     -7.292398      5.847716
  H      -8.227018     -7.614809      5.988551
  H      -7.583471     -5.476799      7.022436
  H      -6.524054     -6.119447      5.754135
  H      -6.930536     -3.690062      5.655194
  H      -8.646881     -3.934642      5.368182
  H      -8.824087     -5.951981      3.257435
  H      -9.452865     -4.319252      3.265135
  H      -9.580483     -4.710998      0.997380
  H      -8.198951     -5.795645      0.932707
  H      -7.948565     -3.398311     -0.138045
  H      -6.619253     -4.000745      0.865254
  H      -8.890022     -2.258310      1.939330
  H      -7.315416     -1.618720      1.469689
  H      -6.176698     -2.613557      3.262214
  H      -7.717475     -2.238103      4.003682
  H      -2.915209     -1.006031      9.185965
  H      -2.599314      0.157291      7.875493
  H      -1.232358     -0.623355      8.732310
  H      -1.819679     -1.593951      6.517192
  H      -2.309249     -3.356814      8.798416
  H      -0.713304     -3.007539      8.131413
  H      -1.954523     -3.798201      5.836236
  H      -1.034367     -4.887599      6.855942
  H      -1.868587     -6.815282      7.601443
  H      -3.595457     -7.161696      7.768143
  H      -2.565582     -6.876126      9.953676
  H      -1.912091     -5.306143      9.527708
  H      -4.527959     -5.870413     10.675710
  H      -3.867042     -4.293877     10.245929
  H      -5.959782     -4.581956      9.019162
  H      -5.468423     -6.160964      8.416436
  H      -4.206745     -3.446961      7.756548
  H      -5.177080     -4.417836      6.674593
  N      -4.482819     -3.084287      4.810747
  N      -4.717787     -2.015296      5.398445
  H      -4.038841     -1.868528      6.187789
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105238366235
  N      -2.957881     -4.023958      2.513714
  C      -2.664419     -5.037142      1.495411
  C      -2.622457     -6.421078      2.110007
  N      -3.819661     -6.634647      2.944718
  C      -5.036819     -6.933225      2.163016
  C      -6.252507     -6.496726      2.957999
  N      -6.099351     -5.094816      3.370139
  Mo     -4.222461     -4.645031      3.968812
  N      -3.496799     -5.717466      5.540813
  C      -2.822399     -6.962682      5.155661
  C      -3.579436     -7.619845      4.017460
  H      -2.797548     -7.693646      5.976487
  H      -1.762835     -6.795438      4.867446
  H      -4.558610     -7.949249      4.391573
  H      -3.041260     -8.502522      3.624142
  H      -7.135194     -6.644393      2.323189
  H      -6.402643     -7.170398      3.824524
  H      -4.989793     -6.351804      1.231230
  H      -5.080409     -8.007485      1.902888
  H      -1.684323     -4.872413      1.024738
  H      -3.405956     -5.018636      0.670971
  H      -1.745591     -6.492895      2.769567
  H      -2.538157     -7.205733      1.334173
  C       0.787016     -0.294530      2.926704
  N      -0.633351      0.023087      2.831913
  C      -1.457938     -0.704835      3.797749
  C      -1.673443     -2.192791      3.503770
  C      -2.455191     -2.625905      2.234472
  C      -1.481725     -2.506049      1.029981
  C      -2.087096     -2.609503     -0.376738
  C      -3.319506     -1.715992     -0.532681
  C      -4.306900     -1.958372      0.608930
  C      -3.642329     -1.680032      1.955233
  C      -9.869332     -6.422073      6.010317
  N      -8.516270     -6.733216      5.560448
  C      -7.529525     -5.711911      5.931404
  C      -7.652347     -4.381751      5.189154
  C      -7.375685     -4.360265      3.659411
  C      -8.608194     -4.930422      2.911620
  C      -8.555692     -4.844501      1.371622
  C      -7.670305     -3.688527      0.889262
  C      -7.813133     -2.515384      1.854946
  C      -7.240817     -2.866630      3.239036
  C      -2.253188     -0.781306      8.325064
  N      -2.339741     -1.865581      7.350262
  C      -1.785087     -3.129006      7.854712
  C      -1.941758     -4.260406      6.829784
  C      -3.184142     -5.207022      6.925803
  C      -2.836977     -6.374905      7.885299
  C      -2.770704     -5.973781      9.363638
  C      -4.075567     -5.295455      9.849918
  C      -5.080662     -5.163967      8.704129
  C      -4.447909     -4.486166      7.488974
  H       1.187187     -0.224279      3.961547
  H       1.360974      0.387779      2.284829
  H       0.970567     -1.318917      2.570035
  H      -0.762809      1.024314      2.980628
  H      -1.008772     -0.642549      4.818703
  H      -2.434709     -0.204179      3.859258
  H      -0.706664     -2.725535      3.499650
  H      -2.230518     -2.589877      4.359639
  H      -0.642790     -3.211072      1.153322
  H      -1.046153     -1.500010      1.137309
  H      -1.317541     -2.329170     -1.114633
  H      -2.374235     -3.644880     -0.612064
  H      -3.794744     -1.891111     -1.511188
  H      -3.010898     -0.655416     -0.512806
  H      -5.194671     -1.318630      0.489550
  H      -4.665599     -3.000982      0.583433
  H      -4.361591     -1.742873      2.780957
  H      -3.265629     -0.643383      1.937409
  H      -9.925977     -6.130998      7.081580
  H     -10.282636     -5.591684      5.419868
  H     -10.519492     -7.294088      5.853602
  H      -8.229093     -7.618307      5.980843
  H      -7.580426     -5.483439      7.019474
  H      -6.525357     -6.124374      5.745749
  H      -6.929130     -3.693995      5.655736
  H      -8.646010     -3.937033      5.369148
  H      -8.823114     -5.950536      3.255663
  H      -9.452533     -4.317920      3.267114
  H      -9.582643     -4.696773      0.998839
  H      -8.209382     -5.791908      0.929202
  H      -7.938476     -3.398572     -0.138672
  H      -6.616272     -4.006399      0.871111
  H      -8.882706     -2.251558      1.934142
  H      -7.303759     -1.619629      1.469093
  H      -6.177682     -2.610022      3.270258
  H      -7.723706     -2.239107      4.003853
  H      -2.915537     -1.002357      9.176271
  H      -2.592500      0.156440      7.863875
  H      -1.229947     -0.626712      8.725651
  H      -1.818136     -1.599651      6.509835
  H      -2.311200     -3.357720      8.793407
  H      -0.714320     -3.012352      8.126299
  H      -1.964394     -3.801324      5.832738
  H      -1.037657     -4.890427      6.846968
  H      -1.872100     -6.819556      7.599626
  H      -3.598468     -7.163976      7.771656
  H      -2.566711     -6.880099      9.954056
  H      -1.905538     -5.313840      9.527256
  H      -4.518623     -5.861532     10.683826
  H      -3.855115     -4.289144     10.243812
  H      -5.955317     -4.578883      9.028714
  H      -5.467161     -6.159474      8.427737
  H      -4.207450     -3.447960      7.756187
  H      -5.181053     -4.422223      6.680111
  N      -4.481929     -3.085207      4.813976
  N      -4.715883     -2.015974      5.401989
  H      -4.035394     -1.866617      6.188351
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105249620312
  N      -2.959264     -4.023104      2.515153
  C      -2.661362     -5.036767      1.498587
  C      -2.621065     -6.420432      2.114209
  N      -3.820633     -6.633777      2.945577
  C      -5.035978     -6.931138      2.160685
  C      -6.253543     -6.495402      2.953146
  N      -6.100772     -5.094352      3.368247
  Mo     -4.224804     -4.644309      3.969144
  N      -3.501082     -5.716701      5.542065
  C      -2.828523     -6.963468      5.158613
  C      -3.583434     -7.619546      4.018370
  H      -2.807535     -7.694357      5.979759
  H      -1.767847     -6.797975      4.873332
  H      -4.563488     -7.949348      4.389836
  H      -3.044495     -8.502212      3.625954
  H      -7.133987     -6.640854      2.314702
  H      -6.407650     -7.170552      3.817734
  H      -4.986665     -6.348214      1.229938
  H      -5.078888     -8.004926      1.898575
  H      -1.680153     -4.871546      1.030589
  H      -3.400599     -5.019333      0.671987
  H      -1.746389     -6.491945      2.776569
  H      -2.534172     -7.205234      1.338899
  C       0.787284     -0.296029      2.926562
  N      -0.632508      0.023883      2.832113
  C      -1.458224     -0.702552      3.798240
  C      -1.675330     -2.190541      3.505518
  C      -2.456732     -2.624992      2.236404
  C      -1.483422     -2.504030      1.031885
  C      -2.088124     -2.608815     -0.374947
  C      -3.321670     -1.716928     -0.531481
  C      -4.308701     -1.959222      0.610276
  C      -3.644533     -1.680100      1.956783
  C      -9.864510     -6.432709      6.005652
  N      -8.509783     -6.738326      5.557171
  C      -7.528100     -5.712922      5.929313
  C      -7.654652     -4.383283      5.187122
  C      -7.377426     -4.360713      3.657678
  C      -8.609932     -4.931264      2.909908
  C      -8.559279     -4.843639      1.369809
  C      -7.670309     -3.690324      0.887828
  C      -7.812131     -2.516083      1.852261
  C      -7.243401     -2.866892      3.237905
  C      -2.239212     -0.783203      8.325910
  N      -2.332055     -1.866809      7.351266
  C      -1.780073     -3.132034      7.853500
  C      -1.942864     -4.261989      6.827806
  C      -3.186755     -5.205901      6.926674
  C      -2.841695     -6.374328      7.885919
  C      -2.772127     -5.973695      9.364307
  C      -4.072612     -5.288079      9.851823
  C      -5.080356     -5.156098      8.708336
  C      -4.448350     -4.481879      7.490828
  H       1.187940     -0.226076      3.961220
  H       1.362033      0.385218      2.284247
  H       0.969030     -1.320847      2.570197
  H      -0.760404      1.025351      2.980522
  H      -1.009434     -0.640133      4.819309
  H      -2.434447     -0.200530      3.859053
  H      -0.709064     -2.724261      3.502796
  H      -2.233541     -2.585109      4.361640
  H      -0.643012     -3.207210      1.155409
  H      -1.050074     -1.497012      1.138695
  H      -1.318691     -2.327432     -1.112633
  H      -2.373394     -3.644679     -0.610460
  H      -3.796908     -1.894003     -1.509598
  H      -3.014430     -0.656002     -0.513086
  H      -5.196390     -1.319161      0.490653
  H      -4.668188     -3.001629      0.585066
  H      -4.363922     -1.743637      2.782300
  H      -3.268439     -0.643153      1.938836
  H      -9.923450     -6.142123      7.077043
  H     -10.280378     -5.603301      5.414785
  H     -10.510862     -7.307191      5.847522
  H      -8.219193     -7.622171      5.978487
  H      -7.582243     -5.484795      7.017158
  H      -6.521914     -6.121601      5.745897
  H      -6.933682     -3.693187      5.653959
  H      -8.649832     -3.941698      5.366601
  H      -8.823422     -5.952020      3.252991
  H      -9.454424     -4.319979      3.266959
  H      -9.586227     -4.691716      0.998766
  H      -8.217067     -5.791632      0.925515
  H      -7.935784     -3.400691     -0.140797
  H      -6.617207     -4.011443      0.872141
  H      -8.881316     -2.250266      1.929340
  H      -7.300636     -1.621532      1.466538
  H      -6.180637     -2.609179      3.272899
  H      -7.729706     -2.240458      4.001439
  H      -2.900668     -1.001215      9.178051
  H      -2.575513      0.155842      7.865834
  H      -1.214878     -0.632768      8.724538
  H      -1.812099     -1.602771      6.509239
  H      -2.304769     -3.359936      8.793198
  H      -0.708334     -3.018964      8.122608
  H      -1.969664     -3.800757      5.831843
  H      -1.039777     -4.893620      6.839253
  H      -1.878708     -6.822049      7.598873
  H      -3.605569     -7.161012      7.773345
  H      -2.573058     -6.881376      9.954245
  H      -1.902964     -5.319024      9.527781
  H      -4.515152     -5.848678     10.689448
  H      -3.846956     -4.281059     10.240817
  H      -5.952835     -4.568299      9.034158
  H      -5.470139     -6.150970      8.434347
  H      -4.205559     -3.443752      7.755861
  H      -5.182825     -4.418547      6.682980
  N      -4.485270     -3.084394      4.814251
  N      -4.719773     -2.014767      5.401667
  H      -4.041692     -1.865740      6.189551
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105259214430
  N      -2.959134     -4.021978      2.516359
  C      -2.654647     -5.036673      1.502532
  C      -2.616498     -6.419648      2.119801
  N      -3.819972     -6.632511      2.945761
  C      -5.032430     -6.927335      2.155609
  C      -6.253289     -6.492864      2.943891
  N      -6.101022     -5.093585      3.365067
  Mo     -4.226007     -4.643941      3.968660
  N      -3.504620     -5.716639      5.542482
  C      -2.836074     -6.966453      5.161853
  C      -3.588403     -7.619734      4.018324
  H      -2.822173     -7.697232      5.983277
  H      -1.773450     -6.805189      4.881255
  H      -4.570348     -7.948893      4.385592
  H      -3.049386     -8.502910      3.627020
  H      -7.129431     -6.633891      2.298569
  H      -6.414537     -7.170761      3.804819
  H      -4.979379     -6.341898      1.226638
  H      -5.074456     -8.000311      1.890136
  H      -1.671911     -4.870456      1.038038
  H      -3.390693     -5.021392      0.672867
  H      -1.745297     -6.490245      2.786757
  H      -2.525500     -7.205064      1.345552
  C       0.789215     -0.297073      2.924732
  N      -0.629944      0.025083      2.829293
  C      -1.457418     -0.698786      3.795977
  C      -1.676448     -2.187248      3.505999
  C      -2.457207     -2.623720      2.237331
  C      -1.484034     -2.501859      1.032679
  C      -2.088272     -2.609915     -0.374206
  C      -3.323794     -1.720559     -0.531975
  C      -4.310148     -1.962329      0.610639
  C      -3.646243     -1.680676      1.956899
  C      -9.863424     -6.437396      6.006470
  N      -8.509938     -6.742693      5.553262
  C      -7.526866     -5.718542      5.925428
  C      -7.653971     -4.387552      5.186493
  C      -7.378319     -4.361783      3.656571
  C      -8.611440     -4.932879      2.909464
  C      -8.564815     -4.841203      1.369226
  C      -7.671877     -3.690483      0.888192
  C      -7.812418     -2.515868      1.852261
  C      -7.246578     -2.867166      3.238946
  C      -2.231508     -0.786009      8.331164
  N      -2.327205     -1.867088      7.354265
  C      -1.777205     -3.134532      7.853325
  C      -1.945030     -4.262063      6.825622
  C      -3.189077     -5.205076      6.926882
  C      -2.843826     -6.372369      7.886868
  C      -2.771766     -5.970074      9.364667
  C      -4.070154     -5.281078      9.852759
  C      -5.080145     -5.152020      8.711030
  C      -4.449463     -4.479547      7.491677
  H       1.189906     -0.225768      3.959264
  H       1.365212      0.381904      2.281102
  H       0.969243     -1.322923      2.570486
  H      -0.756295      1.026947      2.976336
  H      -1.009460     -0.635378      4.817396
  H      -2.432788     -0.194740      3.855154
  H      -0.710978     -2.722414      3.505467
  H      -2.236408     -2.578216      4.362730
  H      -0.641341     -3.202222      1.157102
  H      -1.053804     -1.493282      1.137901
  H      -1.319204     -2.327662     -1.112163
  H      -2.371251     -3.646719     -0.608755
  H      -3.799326     -1.900956     -1.509391
  H      -3.018455     -0.659042     -0.516462
  H      -5.198105     -1.322479      0.490467
  H      -4.670046     -3.004753      0.586582
  H      -4.365420     -1.745334      2.782676
  H      -3.271682     -0.643074      1.937968
  H      -9.919788     -6.150741      7.079092
  H     -10.279145     -5.605209      5.419890
  H     -10.511150     -7.310494      5.846092
  H      -8.218770     -7.627436      5.971928
  H      -7.579484     -5.492574      7.014105
  H      -6.521156     -6.127348      5.739726
  H      -6.932537     -3.698308      5.653860
  H      -8.648918     -3.946460      5.368401
  H      -8.821910     -5.955221      3.250010
  H      -9.456256     -4.324454      3.270422
  H      -9.592334     -4.683475      1.001757
  H      -8.228491     -5.789390      0.920895
  H      -7.934653     -3.400451     -0.141014
  H      -6.619688     -4.015206      0.874845
  H      -8.881339     -2.248637      1.927898
  H      -7.299471     -1.621742      1.467232
  H      -6.184309     -2.607694      3.278030
  H      -7.736223     -2.242892      4.002122
  H      -2.894179     -1.003887      9.182022
  H      -2.565095      0.155060      7.873394
  H      -1.206969     -0.639220      8.730873
  H      -1.807523     -1.602626      6.512278
  H      -2.300567     -3.363221      8.793589
  H      -0.704699     -3.024607      8.120491
  H      -1.976517     -3.797641      5.831235
  H      -1.042349     -4.894355      6.830799
  H      -1.882094     -6.821807      7.598606
  H      -3.608916     -7.158108      7.776864
  H      -2.574172     -6.877485      9.955578
  H      -1.901026     -5.317210      9.526499
  H      -4.510625     -5.837019     10.694446
  H      -3.842557     -4.272423     10.236158
  H      -5.952212     -4.563829      9.037360
  H      -5.470283     -6.147307      8.439305
  H      -4.205474     -3.441439      7.755589
  H      -5.184564     -4.416733      6.684523
  N      -4.486497     -3.084352      4.814563
  N      -4.721418     -2.014636      5.401434
  H      -4.043896     -1.865332      6.189780
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105265373740
  N      -2.959985     -4.020502      2.518458
  C      -2.652382     -5.035235      1.505508
  C      -2.615241     -6.417943      2.123053
  N      -3.820769     -6.630899      2.945719
  C      -5.031307     -6.924389      2.152341
  C      -6.254354     -6.490385      2.937549
  N      -6.102102     -5.092387      3.362688
  Mo     -4.228178     -4.643189      3.968923
  N      -3.508561     -5.716713      5.542862
  C      -2.841959     -6.968005      5.163524
  C      -3.592581     -7.619291      4.017820
  H      -2.832272     -7.698963      5.984753
  H      -1.778261     -6.809136      4.885855
  H      -4.575639     -7.948144      4.382428
  H      -3.053594     -8.502667      3.626907
  H      -7.127559     -6.628349      2.287549
  H      -6.420688     -7.169867      3.796223
  H      -4.975865     -6.337792      1.224258
  H      -5.072760     -7.996987      1.885232
  H      -1.668983     -4.868362      1.042915
  H      -3.386782     -5.020784      0.674310
  H      -1.746012     -6.488157      2.792557
  H      -2.522032     -7.203522      1.349214
  C       0.792114     -0.301169      2.923858
  N      -0.626246      0.024282      2.827817
  C      -1.455784     -0.696644      3.794977
  C      -1.677666     -2.185427      3.507464
  C      -2.458325     -2.622341      2.239153
  C      -1.485391     -2.500315      1.034429
  C      -2.089863     -2.610618     -0.372235
  C      -3.326295     -1.722370     -0.530612
  C      -4.312019     -1.963151      0.612924
  C      -3.647646     -1.679890      1.958471
  C      -9.856908     -6.445903      6.005273
  N      -8.502826     -6.747027      5.551129
  C      -7.522266     -5.720253      5.923252
  C      -7.653897     -4.388913      5.185618
  C      -7.379752     -4.361719      3.655310
  C      -8.613144     -4.933527      2.908846
  C      -8.568073     -4.840381      1.368475
  C      -7.671964     -3.692014      0.887706
  C      -7.812017     -2.516415      1.850494
  C      -7.249077     -2.867055      3.238374
  C      -2.224488     -0.786983      8.332964
  N      -2.324839     -1.866714      7.354952
  C      -1.776777     -3.135889      7.852740
  C      -1.948035     -4.262071      6.824063
  C      -3.192115     -5.204581      6.927095
  C      -2.846800     -6.371198      7.887483
  C      -2.772568     -5.968827      9.365199
  C      -4.068052     -5.274571      9.853709
  C      -5.080539     -5.147877      8.713915
  C      -4.451588     -4.477816      7.492219
  H       1.193086     -0.229464      3.958226
  H       1.369839      0.375421      2.279280
  H       0.969690     -1.327886      2.571044
  H      -0.750208      1.026570      2.973920
  H      -1.008637     -0.632679      4.816832
  H      -2.429926     -0.190079      3.852566
  H      -0.713410     -2.722799      3.508461
  H      -2.238900     -2.573066      4.365006
  H      -0.641347     -3.198995      1.159170
  H      -1.056783     -1.490871      1.138535
  H      -1.321254     -2.328369     -1.110626
  H      -2.372071     -3.647911     -0.605823
  H      -3.802305     -1.904903     -1.507400
  H      -3.021736     -0.660599     -0.517244
  H      -5.199867     -1.323175      0.492698
  H      -4.672309     -3.005547      0.589796
  H      -4.366168     -1.744933      2.784682
  H      -3.273760     -0.642099      1.938680
  H      -9.913724     -6.161552      7.078443
  H     -10.274434     -5.613413      5.420460
  H     -10.502477     -7.320357      5.843028
  H      -8.208599     -7.631142      5.968962
  H      -7.574232     -5.495356      7.012305
  H      -6.515595     -6.126079      5.736212
  H      -6.933773     -3.698128      5.652749
  H      -8.649730     -3.950461      5.368891
  H      -8.821767     -5.956537      3.248594
  H      -9.458209     -4.326504      3.271466
  H      -9.595560     -4.678801      1.002445
  H      -8.235608     -5.789133      0.918545
  H      -7.932436     -3.402431     -0.142201
  H      -6.620374     -4.019221      0.876512
  H      -8.880788     -2.247974      1.924291
  H      -7.297753     -1.623002      1.465561
  H      -6.187085     -2.606726      3.280588
  H      -7.741103     -2.243494      4.000629
  H      -2.888562     -1.003140      9.183374
  H      -2.554517      0.156009      7.876233
  H      -1.199488     -0.645072      8.732769
  H      -1.805399     -1.603029      6.512590
  H      -2.299699     -3.364417      8.793244
  H      -0.703866     -3.028010      8.118941
  H      -1.982479     -3.795750      5.830606
  H      -1.045838     -4.894974      6.825256
  H      -1.886286     -6.822661      7.598328
  H      -3.613465     -7.155635      7.778969
  H      -2.578623     -6.877058      9.956098
  H      -1.899035     -5.319673      9.526934
  H      -4.507105     -5.825019     10.699606
  H      -3.837171     -4.264514     10.231444
  H      -5.951687     -4.558585      9.040785
  H      -5.471806     -6.143415      8.444730
  H      -4.206438     -3.439475      7.754034
  H      -5.187704     -4.415981      6.685850
  N      -4.488426     -3.084046      4.815328
  N      -4.723205     -2.014112      5.401772
  H      -4.044606     -1.864823      6.189455
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105269944970
  N      -2.959896     -4.019963      2.519667
  C      -2.650112     -5.035205      1.507752
  C      -2.612995     -6.417354      2.126185
  N      -3.820312     -6.630044      2.946247
  C      -5.029202     -6.922602      2.150117
  C      -6.254270     -6.488867      2.932393
  N      -6.102130     -5.091887      3.361032
  Mo     -4.228842     -4.643220      3.969115
  N      -3.510003     -5.716998      5.543189
  C      -2.845656     -6.969948      5.165290
  C      -3.595409     -7.619443      4.018106
  H      -2.839428     -7.700935      5.986485
  H      -1.781064     -6.813824      4.889713
  H      -4.579642     -7.947018      4.380640
  H      -3.057127     -8.503429      3.627615
  H      -7.124714     -6.624329      2.278206
  H      -6.425069     -7.169553      3.789132
  H      -4.971846     -6.335326      1.222611
  H      -5.070241     -7.994971      1.881999
  H      -1.666354     -4.867696      1.046243
  H      -3.383522     -5.022145      0.675675
  H      -1.745199     -6.486536      2.797695
  H      -2.517867     -7.203611      1.353240
  C       0.794575     -0.303995      2.923804
  N      -0.623243      0.023514      2.826455
  C      -1.454516     -0.695442      3.793508
  C      -1.678323     -2.184425      3.507667
  C      -2.458736     -2.621668      2.239446
  C      -1.485818     -2.499599      1.034772
  C      -2.090267     -2.610447     -0.371806
  C      -3.326821     -1.722292     -0.530211
  C      -4.312640     -1.963032      0.613336
  C      -3.648492     -1.679604      1.958749
  C      -9.855832     -6.448098      6.004483
  N      -8.502391     -6.749682      5.548788
  C      -7.520733     -5.723904      5.921121
  C      -7.653385     -4.391349      5.185620
  C      -7.380425     -4.362448      3.654938
  C      -8.614065     -4.934952      2.909351
  C      -8.571512     -4.839350      1.368920
  C      -7.673475     -3.692415      0.888450
  C      -7.813133     -2.516687      1.851037
  C      -7.251268     -2.867402      3.239301
  C      -2.223228     -0.787445      8.334350
  N      -2.324461     -1.866272      7.355310
  C      -1.775822     -3.135947      7.851717
  C      -1.948988     -4.261205      6.822354
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  C      -2.846537     -6.369847      7.888208
  C      -2.772036     -5.967261      9.365836
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  C      -5.080214     -5.146197      8.714880
  C      -4.451920     -4.476767      7.492418
  H       1.195177     -0.231440      3.958271
  H       1.373842      0.370607      2.278497
  H       0.970684     -1.331546      2.572599
  H      -0.745839      1.026080      2.971904
  H      -1.008205     -0.631130      4.815754
  H      -2.427807     -0.187180      3.849751
  H      -0.715036     -2.723458      3.510028
  H      -2.240706     -2.569559      4.365587
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  H      -2.372652     -3.647606     -0.605213
  H      -3.802806     -1.905080     -1.506866
  H      -3.022381     -0.660609     -0.517084
  H      -5.200402     -1.323058      0.493128
  H      -4.672784     -3.005371      0.589877
  H      -4.366938     -1.745382      2.784987
  H      -3.275416     -0.641637      1.939133
  H      -9.911769     -6.166188      7.078405
  H     -10.272678     -5.613816      5.421771
  H     -10.502250     -7.321713      5.840611
  H      -8.208047     -7.634342      5.965434
  H      -7.570564     -5.500616      7.010522
  H      -6.514635     -6.129839      5.731492
  H      -6.933022     -3.701124      5.653060
  H      -8.649023     -3.953265      5.370445
  H      -8.820384     -5.958851      3.247732
  H      -9.459455     -4.329847      3.274359
  H      -9.599233     -4.674254      1.004981
  H      -8.242637     -5.788255      0.916711
  H      -7.932995     -3.402691     -0.141680
  H      -6.622237     -4.021021      0.878054
  H      -8.881945     -2.248045      1.924277
  H      -7.298603     -1.623320      1.466282
  H      -6.189525     -2.605955      3.283251
  H      -7.744815     -2.244938      4.001509
  H      -2.887355     -1.004062      9.184841
  H      -2.553009      0.156234      7.878767
  H      -1.198101     -0.646233      8.734175
  H      -1.805719     -1.601826      6.512710
  H      -2.297441     -3.364870      8.792788
  H      -0.702597     -3.028293      8.116357
  H      -1.985641     -3.793932      5.829440
  H      -1.046845     -4.894275      6.820968
  H      -1.886313     -6.821917      7.599003
  H      -3.613630     -7.154108      7.780631
  H      -2.580140     -6.875988      9.956712
  H      -1.897359     -5.319712      9.528029
  H      -4.504633     -5.817795     10.702253
  H      -3.834640     -4.259368     10.227767
  H      -5.951336     -4.556732      9.041627
  H      -5.471305     -6.142150      8.446791
  H      -4.206045     -3.438410      7.753937
  H      -5.188207     -4.414721      6.686291
  N      -4.488469     -3.083987      4.815732
  N      -4.722756     -2.013417      5.401355
  H      -4.044201     -1.864533      6.189402
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105276033989
  N      -2.959904     -4.019184      2.521001
  C      -2.648850     -5.034568      1.509560
  C      -2.611125     -6.416369      2.128682
  N      -3.819853     -6.629092      2.946671
  C      -5.027211     -6.921170      2.148017
  C      -6.254291     -6.487350      2.927088
  N      -6.102177     -5.091308      3.358851
  Mo     -4.229712     -4.643326      3.969468
  N      -3.511627     -5.717545      5.543546
  C      -2.848787     -6.971557      5.166723
  C      -3.597882     -7.619482      4.018290
  H      -2.844811     -7.702722      5.987774
  H      -1.783526     -6.817497      4.892672
  H      -4.583255     -7.945443      4.379122
  H      -3.060508     -8.504097      3.628021
  H      -7.122281     -6.620533      2.269131
  H      -6.429310     -7.169110      3.782138
  H      -4.967983     -6.333889      1.220640
  H      -5.068049     -7.993517      1.879751
  H      -1.664855     -4.866251      1.048735
  H      -3.381702     -5.022560      0.676880
  H      -1.744282     -6.484373      2.801719
  H      -2.514317     -7.203289      1.356577
  C       0.798474     -0.309207      2.925157
  N      -0.618532      0.021474      2.826364
  C      -1.452167     -0.695125      3.793027
  C      -1.678858     -2.183955      3.508478
  C      -2.459243     -2.620727      2.240149
  C      -1.486872     -2.498782      1.035158
  C      -2.092386     -2.610320     -0.370945
  C      -3.328882     -1.721930     -0.528981
  C      -4.314259     -1.962486      0.615137
  C      -3.649399     -1.678827      1.960075
  C      -9.852934     -6.451502      6.004637
  N      -8.500178     -6.752376      5.546808
  C      -7.517856     -5.726901      5.918707
  C      -7.652806     -4.393272      5.184905
  C      -7.381076     -4.363002      3.653923
  C      -8.614811     -4.936090      2.909267
  C      -8.574699     -4.838136      1.368782
  C      -7.674922     -3.692709      0.888393
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  C      -7.252873     -2.867701      3.239382
  C      -2.222989     -0.787278      8.334769
  N      -2.325346     -1.865492      7.355102
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  C      -1.950516     -4.259913      6.820211
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  C      -2.846243     -6.368051      7.889000
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  C      -4.064994     -5.265890      9.854020
  C      -5.080025     -5.144689      8.716159
  C      -4.453003     -4.476275      7.492344
  H       1.198550     -0.236158      3.959819
  H       1.379938      0.362927      2.279239
  H       0.972276     -1.337730      2.575551
  H      -0.739039      1.024369      2.971386
  H      -1.006809     -0.630942      4.815702
  H      -2.424418     -0.184845      3.847846
  H      -0.716945     -2.725294      3.512168
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  H      -0.641899     -3.196290      1.159627
  H      -1.058870     -1.489037      1.138619
  H      -1.324315     -2.328805     -1.110032
  H      -2.375677     -3.647430     -0.603418
  H      -3.805348     -1.904711     -1.505433
  H      -3.024207     -0.660276     -0.516032
  H      -5.202202     -1.322810      0.495192
  H      -4.673736     -3.005045      0.591852
  H      -4.367356     -1.744818      2.786841
  H      -3.276857     -0.640722      1.940299
  H      -9.907578     -6.172790      7.079439
  H     -10.270082     -5.615454      5.424657
  H     -10.499779     -7.324496      5.839053
  H      -8.204835     -7.637379      5.962070
  H      -7.564640     -5.505151      7.008375
  H      -6.512233     -6.132304      5.725571
  H      -6.932658     -3.702937      5.652458
  H      -8.648604     -3.956282      5.370986
  H      -8.818971     -5.960703      3.246618
  H      -9.460499     -4.332682      3.276380
  H      -9.602457     -4.669401      1.006674
  H      -8.249424     -5.787359      0.914580
  H      -7.933988     -3.402865     -0.141835
  H      -6.624051     -4.022376      0.878218
  H      -8.882723     -2.247729      1.923693
  H      -7.298998     -1.623733      1.466027
  H      -6.191363     -2.605512      3.284276
  H      -7.747403     -2.245990      4.001596
  H      -2.886387     -1.004469      9.185943
  H      -2.553145      0.156842      7.880119
  H      -1.197304     -0.646510      8.733708
  H      -1.807510     -1.600219      6.512174
  H      -2.295918     -3.364805      8.791897
  H      -0.702008     -3.027631      8.113199
  H      -1.989334     -3.792029      5.827729
  H      -1.048381     -4.893050      6.816513
  H      -1.886101     -6.820320      7.599890
  H      -3.613406     -7.152449      7.782245
  H      -2.582647     -6.874669      9.957430
  H      -1.895636     -5.319774      9.529918
  H      -4.501896     -5.809162     10.705581
  H      -3.831857     -4.253213     10.223436
  H      -5.951188     -4.555222      9.042625
  H      -5.470550     -6.141368      8.449843
  H      -4.207026     -3.437609      7.752912
  H      -5.189667     -4.414929      6.686561
  N      -4.489459     -3.084102      4.816167
  N      -4.723132     -2.012610      5.400602
  H      -4.044319     -1.863169      6.188206
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105282852144
  N      -2.959622     -4.018614      2.522355
  C      -2.647806     -5.034137      1.511356
  C      -2.609310     -6.415535      2.131240
  N      -3.819301     -6.628210      2.947295
  C      -5.024999     -6.919979      2.146049
  C      -6.254157     -6.485763      2.921484
  N      -6.102200     -5.090605      3.356174
  Mo     -4.230630     -4.643441      3.969790
  N      -3.512758     -5.717696      5.543860
  C      -2.851169     -6.972475      5.168175
  C      -3.600058     -7.619257      4.018934
  H      -2.848537     -7.703619      5.989354
  H      -1.785399     -6.820083      4.895110
  H      -4.586546     -7.943022      4.378582
  H      -3.063954     -8.504743      3.628952
  H      -7.119746     -6.616663      2.259909
  H      -6.433510     -7.168688      3.774691
  H      -4.963532     -6.333215      1.218549
  H      -5.065826     -7.992422      1.878203
  H      -1.663647     -4.865241      1.051094
  H      -3.380144     -5.023029      0.678240
  H      -1.743317     -6.482276      2.805535
  H      -2.510864     -7.203138      1.360040
  C       0.802125     -0.314398      2.926909
  N      -0.613904      0.019783      2.826046
  C      -1.450366     -0.694214      3.792120
  C      -1.679774     -2.182856      3.509067
  C      -2.459739     -2.619880      2.240566
  C      -1.487624     -2.498072      1.035521
  C      -2.093488     -2.610054     -0.370291
  C      -3.329721     -1.721420     -0.528309
  C      -4.315156     -1.962325      0.615642
  C      -3.650325     -1.678485      1.960534
  C      -9.849416     -6.455604      6.005977
  N      -8.497571     -6.755633      5.545105
  C      -7.514563     -5.730505      5.916233
  C      -7.651892     -4.395838      5.184416
  C      -7.381702     -4.363780      3.653184
  C      -8.615602     -4.937434      2.909618
  C      -8.578595     -4.836791      1.369085
  C      -7.677437     -3.692685      0.888626
  C      -7.815540     -2.516616      1.851264
  C      -7.254762     -2.868066      3.239986
  C      -2.222128     -0.787523      8.335796
  N      -2.325895     -1.865164      7.355585
  C      -1.775047     -3.135504      7.848809
  C      -1.951688     -4.258705      6.818048
  C      -3.194432     -5.202267      6.926879
  C      -2.847004     -6.366399      7.889382
  C      -2.772826     -5.964209      9.367505
  C      -4.064590     -5.261160      9.853671
  C      -5.080520     -5.141486      8.716503
  C      -4.453701     -4.474521      7.491844
  H       1.201083     -0.240909      3.961970
  H       1.386194      0.355156      2.280673
  H       0.973469     -1.343927      2.579030
  H      -0.732155      1.023042      2.970466
  H      -1.006400     -0.629737      4.815372
  H      -2.421801     -0.182263      3.844887
  H      -0.719181     -2.726436      3.514592
  H      -2.245421     -2.562998      4.366892
  H      -0.642462     -3.195309      1.160057
  H      -1.059516     -1.488372      1.138762
  H      -1.325598     -2.329173     -1.109674
  H      -2.377501     -3.647072     -0.602053
  H      -3.806008     -1.903580     -1.504928
  H      -3.024880     -0.659814     -0.514637
  H      -5.203559     -1.323450      0.495494
  H      -4.673344     -3.005322      0.592424
  H      -4.368239     -1.744268      2.787275
  H      -3.278297     -0.640200      1.940759
  H      -9.902109     -6.179994      7.081729
  H     -10.267433     -5.617906      5.428963
  H     -10.496871     -7.327952      5.839216
  H      -8.201167     -7.640986      5.958915
  H      -7.557981     -5.510485      7.006206
  H      -6.509446     -6.135245      5.719084
  H      -6.932010     -3.705370      5.652097
  H      -8.647924     -3.960142      5.371921
  H      -8.817434     -5.962809      3.245952
  H      -9.461588     -4.335841      3.279088
  H      -9.606488     -4.664261      1.009132
  H      -8.257094     -5.786303      0.912624
  H      -7.936723     -3.402530     -0.141501
  H      -6.626868     -4.023106      0.877943
  H      -8.884204     -2.247042      1.924063
  H      -7.300047     -1.623992      1.466365
  H      -6.193583     -2.604719      3.285503
  H      -7.750388     -2.247408      4.002374
  H      -2.882941     -1.005853      9.188782
  H      -2.554120      0.156586      7.882529
  H      -1.195500     -0.646173      8.732136
  H      -1.809649     -1.598853      6.511980
  H      -2.293736     -3.365412      8.791160
  H      -0.700893     -3.027492      8.110050
  H      -1.992705     -3.789919      5.826196
  H      -1.049757     -4.892153      6.811773
  H      -1.886938     -6.819248      7.600643
  H      -3.614443     -7.150530      7.782645
  H      -2.587876     -6.874943      9.957382
  H      -1.894905     -5.321759      9.532613
  H      -4.501372     -5.800863     10.707459
  H      -3.829517     -4.247580     10.219502
  H      -5.951315     -4.551171      9.042524
  H      -5.471379     -6.138447      8.451583
  H      -4.207135     -3.435783      7.751768
  H      -5.190569     -4.413246      6.686221
  N      -4.490176     -3.084103      4.816499
  N      -4.722750     -2.011324      5.399283
  H      -4.044861     -1.861478      6.187280
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105290403493
  N      -2.960069     -4.018051      2.523260
  C      -2.647447     -5.033663      1.512729
  C      -2.607815     -6.414758      2.133471
  N      -3.818767     -6.627865      2.948083
  C      -5.023004     -6.919794      2.144581
  C      -6.254064     -6.484992      2.916648
  N      -6.102480     -5.090545      3.353763
  Mo     -4.231788     -4.644047      3.970361
  N      -3.513710     -5.718120      5.544492
  C      -2.852556     -6.972999      5.169438
  C      -3.601337     -7.619260      4.019821
  H      -2.849953     -7.704209      5.990627
  H      -1.786549     -6.821191      4.896659
  H      -4.588635     -7.941234      4.378888
  H      -3.066194     -8.505377      3.630027
  H      -7.117811     -6.613956      2.252186
  H      -6.437152     -7.169159      3.768168
  H      -4.959229     -6.334079      1.216616
  H      -5.063897     -7.992475      1.877751
  H      -1.663260     -4.864065      1.052642
  H      -3.379495     -5.023502      0.679357
  H      -1.742441     -6.479911      2.808782
  H      -2.507560     -7.202951      1.363101
  C       0.806512     -0.321712      2.928543
  N      -0.608339      0.017067      2.826489
  C      -1.447651     -0.694250      3.792082
  C      -1.680734     -2.182369      3.509844
  C      -2.460735     -2.619011      2.241267
  C      -1.489415     -2.496962      1.035700
  C      -2.096340     -2.609100     -0.369572
  C      -3.332330     -1.720091     -0.526806
  C      -4.317222     -1.961527      0.617502
  C      -3.651595     -1.677857      1.962187
  C      -9.847715     -6.460061      6.006034
  N      -8.496641     -6.758909      5.542505
  C      -7.513469     -5.733895      5.913265
  C      -7.652568     -4.398457      5.182955
  C      -7.382525     -4.364768      3.651874
  C      -8.616279     -4.938380      2.908354
  C      -8.581366     -4.835116      1.367881
  C      -7.678659     -3.692291      0.887988
  C      -7.815832     -2.516295      1.851096
  C      -7.255840     -2.868736      3.240094
  C      -2.221177     -0.787088      8.337146
  N      -2.326157     -1.863868      7.356150
  C      -1.774346     -3.134736      7.847132
  C      -1.952999     -4.256819      6.815525
  C      -3.194963     -5.200832      6.926735
  C      -2.846497     -6.363834      7.890221
  C      -2.772235     -5.961351      9.368593
  C      -4.062548     -5.255677      9.854282
  C      -5.079794     -5.139091      8.718110
  C      -4.454438     -4.473586      7.491819
  H       1.204909     -0.248423      3.963873
  H       1.393254      0.345109      2.281919
  H       0.974416     -1.352262      2.581964
  H      -0.723599      1.020704      2.970752
  H      -1.004669     -0.630137      4.815723
  H      -2.418102     -0.180304      3.843393
  H      -0.721793     -2.728768      3.516988
  H      -2.248716     -2.560124      4.367049
  H      -0.644144     -3.194161      1.159811
  H      -1.061000     -1.487356      1.138667
  H      -1.328977     -2.328853     -1.109744
  H      -2.381122     -3.646119     -0.600491
  H      -3.808965     -1.901188     -1.503501
  H      -3.027129     -0.658500     -0.512177
  H      -5.206166     -1.323403      0.497715
  H      -4.674287     -3.004935      0.594658
  H      -4.369081     -1.743112      2.789357
  H      -3.279539     -0.639498      1.942319
  H      -9.898706     -6.187697      7.082696
  H     -10.266770     -5.620617      5.432041
  H     -10.495619     -7.331716      5.837763
  H      -8.199269     -7.644665      5.954919
  H      -7.554630     -5.515330      7.003404
  H      -6.508584     -6.137919      5.713304
  H      -6.933511     -3.707535      5.651275
  H      -8.649155     -3.964224      5.370638
  H      -8.816649     -5.964318      3.243674
  H      -9.462545     -4.338163      3.279445
  H      -9.609118     -4.658859      1.009403
  H      -8.263219     -5.784861      0.909462
  H      -7.937853     -3.401476     -0.141949
  H      -6.628466     -4.023477      0.877001
  H      -8.884229     -2.245689      1.923499
  H      -7.299091     -1.624367      1.466485
  H      -6.194871     -2.604882      3.286191
  H      -7.752463     -2.248907      4.002497
  H      -2.878986     -1.007359      9.191986
  H      -2.555587      0.157084      7.885532
  H      -1.193486     -0.644836      8.730598
  H      -1.811172     -1.596342      6.512172
  H      -2.291479     -3.365386      8.790165
  H      -0.699565     -3.026850      8.106583
  H      -1.996862     -3.787087      5.824319
  H      -1.051009     -4.890189      6.806221
  H      -1.886191     -6.816178      7.601453
  H      -3.613369     -7.148580      7.784119
  H      -2.590316     -6.872837      9.958156
  H      -1.892966     -5.321097      9.534719
  H      -4.498479     -5.792048     10.710695
  H      -3.826283     -4.240977     10.216144
  H      -5.950692     -4.548894      9.043829
  H      -5.469833     -6.136938      8.455473
  H      -4.208417     -3.434308      7.750285
  H      -5.191912     -4.413976      6.686701
  N      -4.491603     -3.084820      4.817269
  N      -4.722736     -2.010566      5.398049
  H      -4.045913     -1.860106      6.186401
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105300983692
  N      -2.960272     -4.017165      2.524016
  C      -2.646179     -5.032971      1.514334
  C      -2.606319     -6.413694      2.136020
  N      -3.818617     -6.627049      2.948525
  C      -5.021048     -6.918781      2.142158
  C      -6.254165     -6.483193      2.910429
  N      -6.103176     -5.089545      3.350164
  Mo     -4.233526     -4.644026      3.970440
  N      -3.515294     -5.717664      5.544795
  C      -2.854778     -6.972724      5.170624
  C      -3.603477     -7.618526      4.020652
  H      -2.852371     -7.703834      5.992049
  H      -1.788451     -6.821556      4.898239
  H      -4.591765     -7.938220      4.379200
  H      -3.069568     -8.505605      3.631384
  H      -7.115918     -6.609850      2.242868
  H      -6.441443     -7.168953      3.759770
  H      -4.954051     -6.334293      1.213730
  H      -5.062201     -7.991685      1.876387
  H      -1.661575     -4.863142      1.055147
  H      -3.377214     -5.023557      0.680061
  H      -1.742055     -6.477457      2.812841
  H      -2.503870     -7.202351      1.366444
  C       0.810832     -0.328957      2.931518
  N      -0.602506      0.015132      2.826840
  C      -1.445870     -0.692880      3.791360
  C      -1.682613     -2.180546      3.510376
  C      -2.461782     -2.617864      2.241572
  C      -1.490547     -2.495820      1.035948
  C      -2.097329     -2.609233     -0.369220
  C      -3.333424     -1.720614     -0.526967
  C      -4.318340     -1.962443      0.617158
  C      -3.653028     -1.677691      1.962003
  C      -9.842482     -6.467348      6.008270
  N      -8.492368     -6.763451      5.540163
  C      -7.509720     -5.737881      5.910312
  C      -7.651918     -4.401668      5.182283
  C      -7.383524     -4.365422      3.651022
  C      -8.617705     -4.939192      2.908335
  C      -8.585868     -4.833389      1.367885
  C      -7.681691     -3.691816      0.888082
  C      -7.817362     -2.515662      1.851559
  C      -7.257999     -2.868923      3.240934
  C      -2.217870     -0.787354      8.339977
  N      -2.325017     -1.862881      7.357940
  C      -1.773371     -3.134726      7.846126
  C      -1.954979     -4.255055      6.813170
  C      -3.196613     -5.198622      6.926253
  C      -2.848571     -6.361446      7.890192
  C      -2.774315     -5.959791      9.368915
  C      -4.062587     -5.250228      9.854158
  C      -5.080783     -5.134148      8.718646
  C      -4.455726     -4.470686      7.491221
  H       1.207584     -0.256140      3.967482
  H       1.401139      0.334979      2.285194
  H       0.975093     -1.360541      2.586351
  H      -0.714344      1.019226      2.970605
  H      -1.004968     -0.628665      4.815848
  H      -2.415320     -0.176753      3.839908
  H      -0.725457     -2.730017      3.520348
  H      -2.254033     -2.555586      4.366232
  H      -0.644971     -3.192577      1.160756
  H      -1.062383     -1.486013      1.138259
  H      -1.330109     -2.329562     -1.109780
  H      -2.381794     -3.646659     -0.599068
  H      -3.809640     -1.901267     -1.504011
  H      -3.028405     -0.658842     -0.511622
  H      -5.208131     -1.325659      0.496758
  H      -4.673966     -3.006445      0.595382
  H      -4.370690     -1.741827      2.789021
  H      -3.281066     -0.639148      1.941514
  H      -9.890756     -6.198419      7.085980
  H     -10.264051     -5.626459      5.438161
  H     -10.490321     -7.338827      5.838977
  H      -8.193000     -7.649601      5.950244
  H      -7.548561     -5.521281      7.000919
  H      -6.504717     -6.140104      5.707097
  H      -6.933743     -3.709987      5.650911
  H      -8.649279     -3.969770      5.371242
  H      -8.816344     -5.965790      3.242834
  H      -9.464074     -4.340443      3.281589
  H      -9.613752     -4.653342      1.011549
  H      -8.271434     -5.783361      0.907252
  H      -7.941134     -3.400356     -0.141649
  H      -6.631859     -4.023897      0.876532
  H      -8.885336     -2.243527      1.923644
  H      -7.298934     -1.624686      1.467040
  H      -6.197431     -2.603812      3.287971
  H      -7.756308     -2.250453      4.003340
  H      -2.871249     -1.010158      9.197377
  H      -2.555678      0.156711      7.890898
  H      -1.188666     -0.643893      8.729161
  H      -1.811398     -1.594332      6.513440
  H      -2.289255     -3.366217      8.789632
  H      -0.698037     -3.028186      8.104004
  H      -2.002308     -3.783243      5.823151
  H      -1.053240     -4.888676      6.799504
  H      -1.888215     -6.813837      7.601396
  H      -3.615317     -7.146134      7.783818
  H      -2.596416     -6.872571      9.957660
  H      -1.892975     -5.322872      9.536691
  H      -4.498830     -5.783741     10.712090
  H      -3.823964     -4.235153     10.213446
  H      -5.951077     -4.542862      9.044226
  H      -5.471558     -6.132203      8.457831
  H      -4.209411     -3.431200      7.748460
  H      -5.193799     -4.411971      6.686451
  N      -4.492566     -3.084725      4.817573
  N      -4.720519     -2.008290      5.395613
  H      -4.046052     -1.858517      6.185802
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105316839510
  N      -2.962384     -4.016004      2.523611
  C      -2.647298     -5.031969      1.514695
  C      -2.605690     -6.412259      2.137280
  N      -3.818045     -6.626997      2.949194
  C      -5.019586     -6.919839      2.141644
  C      -6.253914     -6.483475      2.907611
  N      -6.104214     -5.089985      3.348024
  Mo     -4.235612     -4.644411      3.970833
  N      -3.515901     -5.716895      5.545373
  C      -2.853908     -6.970783      5.171238
  C      -3.602449     -7.617701      4.021835
  H      -2.849459     -7.701802      5.992822
  H      -1.787899     -6.817971      4.898047
  H      -4.590714     -7.937037      4.381030
  H      -3.068471     -8.504900      3.632959
  H      -7.114927     -6.609368      2.238787
  H      -6.443204     -7.170298      3.755749
  H      -4.950363     -6.337491      1.212125
  H      -5.060761     -7.993226      1.877925
  H      -1.663125     -4.861660      1.054778
  H      -3.378527     -5.023752      0.680613
  H      -1.741750     -6.473910      2.814597
  H      -2.501225     -7.201129      1.368223
  C       0.816970     -0.340990      2.932136
  N      -0.594482      0.010588      2.826874
  C      -1.441821     -0.693527      3.790883
  C      -1.684434     -2.180303      3.510509
  C      -2.463902     -2.616686      2.241790
  C      -1.493381     -2.494099      1.035511
  C      -2.100879     -2.607054     -0.369300
  C      -3.336612     -1.717869     -0.525816
  C      -4.320926     -1.960323      0.618548
  C      -3.654880     -1.676305      1.963414
  C      -9.841692     -6.474211      6.007856
  N      -8.492077     -6.767799      5.536780
  C      -7.510486     -5.741715      5.907541
  C      -7.653888     -4.405156      5.180886
  C      -7.384788     -4.366847      3.649969
  C      -8.618701     -4.940158      2.906220
  C      -8.587047     -4.832586      1.365951
  C      -7.682148     -3.691104      0.887507
  C      -7.817367     -2.515484      1.851847
  C      -7.259276     -2.870036      3.241614
  C      -2.216182     -0.786261      8.343860
  N      -2.323791     -1.859940      7.360003
  C      -1.773246     -3.133027      7.845731
  C      -1.957051     -4.251929      6.811436
  C      -3.197640     -5.195978      6.926074
  C      -2.848790     -6.358136      7.890563
  C      -2.774201     -5.956420      9.369404
  C      -4.061043     -5.244894      9.854930
  C      -5.080333     -5.130646      8.720124
  C      -4.456835     -4.468589      7.491146
  H       1.213628     -0.269880      3.968259
  H       1.410886      0.319620      2.285740
  H       0.975605     -1.373610      2.587560
  H      -0.701240      1.015201      2.970843
  H      -1.001962     -0.630448      4.815873
  H      -2.409492     -0.173842      3.837939
  H      -0.729968     -2.734390      3.522890
  H      -2.260215     -2.552176      4.364634
  H      -0.647966     -3.191172      1.159807
  H      -1.064770     -1.484481      1.137754
  H      -1.334085     -2.327769     -1.110500
  H      -2.385464     -3.644531     -0.598977
  H      -3.813212     -1.896739     -1.503035
  H      -3.030975     -0.656208     -0.509022
  H      -5.210976     -1.323720      0.498882
  H      -4.676600     -3.004346      0.597199
  H      -4.372192     -1.739531      2.790719
  H      -3.281935     -0.637939      1.943022
  H      -9.888333     -6.208120      7.086334
  H     -10.265186     -5.631951      5.440931
  H     -10.489214     -7.345521      5.837069
  H      -8.191362     -7.654547      5.944675
  H      -7.549599     -5.526386      6.998411
  H      -6.504962     -6.142636      5.704116
  H      -6.937112     -3.712717      5.650565
  H      -8.652150     -3.975069      5.369296
  H      -8.817104     -5.967053      3.239927
  H      -9.465367     -4.342098      3.279918
  H      -9.614781     -4.650904      1.009913
  H      -8.273675     -5.782317      0.904120
  H      -7.941225     -3.398516     -0.141943
  H      -6.632465     -4.023467      0.876075
  H      -8.884977     -2.241987      1.923138
  H      -7.297047     -1.625186      1.468344
  H      -6.198832     -2.604594      3.289895
  H      -7.759078     -2.252604      4.003866
  H      -2.865968     -1.013012      9.202920
  H      -2.557853      0.157914      7.897641
  H      -1.186189     -0.641008      8.729867
  H      -1.810022     -1.590111      6.516021
  H      -2.288715     -3.365446      8.789288
  H      -0.697482     -3.028418      8.102963
  H      -2.008080     -3.777985      5.822585
  H      -1.054975     -4.884888      6.793548
  H      -1.887869     -6.809168      7.601233
  H      -3.614452     -7.143866      7.784288
  H      -2.598227     -6.869619      9.958068
  H      -1.891720     -5.321276      9.537448
  H      -4.496906     -5.776493     10.714310
  H      -3.821359     -4.229343     10.211989
  H      -5.950797     -4.539730      9.045799
  H      -5.470343     -6.129500      8.461495
  H      -4.211553     -3.428420      7.746553
  H      -5.195793     -4.412281      6.686989
  N      -4.493615     -3.085269      4.818511
  N      -4.716310     -2.006218      5.393441
  H      -4.043446     -1.858007      6.185159
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105309014254
  N      -2.966137     -4.016152      2.515874
  C      -2.653425     -5.033767      1.507536
  C      -2.609668     -6.413856      2.130516
  N      -3.817216     -6.628460      2.949583
  C      -5.023297     -6.924763      2.149913
  C      -6.253002     -6.487183      2.923680
  N      -6.104207     -5.090343      3.352779
  Mo     -4.233312     -4.642443      3.967425
  N      -3.513110     -5.715714      5.542665
  C      -2.844470     -6.966211      5.167107
  C      -3.593238     -7.617763      4.021332
  H      -2.833172     -7.696767      5.989307
  H      -1.780585     -6.806705      4.889725
  H      -4.578195     -7.942170      4.384201
  H      -3.056339     -8.502530      3.630945
  H      -7.119544     -6.621208      2.264997
  H      -6.429673     -7.167439      3.778201
  H      -4.961571     -6.343646      1.219183
  H      -5.063643     -7.998549      1.888350
  H      -1.671145     -4.865024      1.043151
  H      -3.388029     -5.025532      0.676744
  H      -1.742605     -6.476217      2.803048
  H      -2.508975     -7.202257      1.360890
  C       0.803886     -0.323120      2.939547
  N      -0.612462      0.017744      2.833678
  C      -1.454507     -0.694613      3.796279
  C      -1.687418     -2.181853      3.508637
  C      -2.465525     -2.617463      2.237129
  C      -1.490825     -2.496964      1.034086
  C      -2.093014     -2.606542     -0.373960
  C      -3.326941     -1.714805     -0.533699
  C      -4.316419     -1.957275      0.606278
  C      -3.655831     -1.675454      1.955537
  C      -9.845978     -6.457042      6.021185
  N      -8.497899     -6.755245      5.548315
  C      -7.513691     -5.729782      5.914213
  C      -7.654400     -4.397152      5.180441
  C      -7.383391     -4.365357      3.649832
  C      -8.615830     -4.940808      2.906729
  C      -8.578969     -4.841232      1.366997
  C      -7.681659     -3.694942      0.885123
  C      -7.820258     -2.519746      1.847807
  C      -7.257337     -2.870129      3.235731
  C      -2.214572     -0.788956      8.339646
  N      -2.320437     -1.863571      7.356543
  C      -1.774483     -3.135974      7.850524
  C      -1.954078     -4.258895      6.818356
  C      -3.197831     -5.199447      6.925237
  C      -2.853521     -6.364323      7.886721
  C      -2.780187     -5.964559      9.365991
  C      -4.068860     -5.258831      9.851279
  C      -5.084335     -5.137068      8.713219
  C      -4.456613     -4.472481      7.488590
  H       1.201507     -0.250566      3.977630
  H       1.391827      0.344913      2.295021
  H       0.971810     -1.355559      2.591534
  H      -0.728152      1.022867      2.979281
  H      -1.012938     -0.632960      4.820728
  H      -2.425498     -0.180677      3.846946
  H      -0.728079     -2.728637      3.517795
  H      -2.260415     -2.561346      4.360887
  H      -0.648243     -3.197338      1.160987
  H      -1.060495     -1.488545      1.139086
  H      -1.322465     -2.327381     -1.111299
  H      -2.378365     -3.642810     -0.607435
  H      -3.799892     -1.892176     -1.513283
  H      -3.019969     -0.654028     -0.513970
  H      -5.205186     -1.318493      0.484305
  H      -4.674164     -3.000387      0.580242
  H      -4.376785     -1.739703      2.779979
  H      -3.282299     -0.637160      1.938378
  H      -9.889085     -6.184124      7.098613
  H     -10.269780     -5.617901      5.450431
  H     -10.494939     -7.327532      5.856400
  H      -8.197685     -7.641101      5.958069
  H      -7.553156     -5.508501      7.004497
  H      -6.509004     -6.134217      5.714777
  H      -6.936692     -3.703815      5.647615
  H      -8.652028     -3.965117      5.365922
  H      -8.817329     -5.965480      3.244319
  H      -9.462689     -4.340262      3.275215
  H      -9.607116     -4.671966      1.007576
  H      -8.255000     -5.789626      0.911486
  H      -7.944011     -3.404708     -0.143904
  H      -6.630270     -4.022236      0.872138
  H      -8.888556     -2.250820      1.921657
  H      -7.304917     -1.628123      1.462088
  H      -6.196391     -2.606355      3.278521
  H      -7.753058     -2.249772      3.997770
  H      -2.872267     -1.011679      9.194995
  H      -2.552321      0.154923      7.887999
  H      -1.186318     -0.648523      8.733159
  H      -1.801114     -1.599328      6.513444
  H      -2.295925     -3.364564      8.791838
  H      -0.699389     -3.033308      8.115079
  H      -1.995819     -3.788481      5.827032
  H      -1.053712     -4.894176      6.810211
  H      -1.892986     -6.815686      7.598698
  H      -3.620209     -7.147882      7.776529
  H      -2.599684     -6.875910      9.954471
  H      -1.900920     -5.325958      9.534221
  H      -4.507055     -5.797561     10.704339
  H      -3.830689     -4.246981     10.216830
  H      -5.953138     -4.545453      9.038508
  H      -5.477114     -6.132581      8.449750
  H      -4.211044     -3.434251      7.748394
  H      -5.192812     -4.413621      6.682390
  N      -4.489887     -3.086417      4.822809
  N      -4.681694     -1.997931      5.398809
  H      -3.993888     -1.866529      6.194687
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.100938764848
  N      -2.976470     -4.019175      2.494789
  C      -2.648710     -5.043824      1.498957
  C      -2.610463     -6.416660      2.132272
  N      -3.817282     -6.626907      2.952428
  C      -5.023281     -6.927649      2.155484
  C      -6.256431     -6.487387      2.928661
  N      -6.111421     -5.089174      3.344890
  Mo     -4.239444     -4.632803      3.947290
  N      -3.523247     -5.694527      5.535500
  C      -2.846554     -6.943393      5.167127
  C      -3.588191     -7.606866      4.027962
  H      -2.841095     -7.668600      5.994137
  H      -1.782471     -6.782093      4.892135
  H      -4.567981     -7.940381      4.394397
  H      -3.043498     -8.490526      3.643558
  H      -7.122520     -6.629825      2.269502
  H      -6.431606     -7.158692      3.792649
  H      -4.960994     -6.348933      1.221570
  H      -5.057720     -8.001668      1.897035
  H      -1.661220     -4.883361      1.040376
  H      -3.375416     -5.041280      0.661397
  H      -1.747022     -6.477859      2.806311
  H      -2.507772     -7.207641      1.365458
  C       0.786641     -0.340853      2.920139
  N      -0.626033      0.006976      2.829141
  C      -1.467668     -0.708386      3.790835
  C      -1.700298     -2.194423      3.495476
  C      -2.477989     -2.621271      2.225337
  C      -1.500790     -2.483802      1.025375
  C      -2.102444     -2.585677     -0.384074
  C      -3.348024     -1.704158     -0.533742
  C      -4.335212     -1.960465      0.607295
  C      -3.672561     -1.681462      1.953516
  C      -9.846091     -6.461112      5.977954
  N      -8.490676     -6.757914      5.536821
  C      -7.521029     -5.725873      5.910647
  C      -7.659254     -4.400712      5.172320
  C      -7.390284     -4.370324      3.640671
  C      -8.621073     -4.954801      2.894899
  C      -8.569837     -4.866157      1.357236
  C      -7.685845     -3.706513      0.875703
  C      -7.836872     -2.533993      1.834615
  C      -7.275055     -2.875476      3.222270
  C      -2.127206     -0.797264      8.427485
  N      -2.271014     -1.844005      7.420308
  C      -1.752051     -3.144937      7.894875
  C      -1.957034     -4.250638      6.836561
  C      -3.211012     -5.183207      6.922180
  C      -2.865883     -6.348123      7.883786
  C      -2.782094     -5.939423      9.357495
  C      -4.080158     -5.243309      9.847891
  C      -5.095440     -5.118005      8.708059
  C      -4.466550     -4.452311      7.484846
  H       1.191918     -0.289873      3.954306
  H       1.372871      0.336276      2.283553
  H       0.948388     -1.363931      2.553407
  H      -0.733213      1.008975      2.984028
  H      -1.026924     -0.654011      4.816495
  H      -2.432606     -0.189697      3.846159
  H      -0.739756     -2.739681      3.497854
  H      -2.271848     -2.582085      4.348274
  H      -0.650463     -3.177342      1.144174
  H      -1.080670     -1.471655      1.139308
  H      -1.333456     -2.289941     -1.117481
  H      -2.375312     -3.622436     -0.630179
  H      -3.822921     -1.882810     -1.511039
  H      -3.049902     -0.642510     -0.513505
  H      -5.227258     -1.322566      0.494964
  H      -4.692644     -3.003661      0.573242
  H      -4.390331     -1.765542      2.780676
  H      -3.305144     -0.640806      1.943941
  H      -9.915554     -6.168344      7.047667
  H     -10.255159     -5.637129      5.385580
  H     -10.484835     -7.338269      5.813295
  H      -8.194046     -7.636900      5.956560
  H      -7.581480     -5.496222      7.000512
  H      -6.512327     -6.122979      5.735734
  H      -6.945507     -3.706427      5.639407
  H      -8.655927     -3.970054      5.356999
  H      -8.821833     -5.978777      3.234980
  H      -9.470243     -4.355783      3.255157
  H      -9.598554     -4.725600      0.989944
  H      -8.221662     -5.806422      0.912573
  H      -7.946404     -3.419462     -0.153955
  H      -6.629302     -4.023671      0.867796
  H      -8.907198     -2.274548      1.905739
  H      -7.329228     -1.635376      1.451098
  H      -6.213024     -2.605749      3.272952
  H      -7.775227     -2.256340      3.981610
  H      -2.800820     -1.007823      9.267372
  H      -2.431249      0.170107      7.990169
  H      -1.102180     -0.710030      8.834498
  H      -1.739176     -1.584189      6.584917
  H      -2.276798     -3.376408      8.830732
  H      -0.674957     -3.069195      8.168301
  H      -1.998944     -3.761411      5.851504
  H      -1.059540     -4.897329      6.820255
  H      -1.908194     -6.804222      7.593142
  H      -3.638669     -7.129014      7.780708
  H      -2.579255     -6.842992      9.957007
  H      -1.905600     -5.285379      9.507911
  H      -4.520353     -5.791619     10.695022
  H      -3.846821     -4.231843     10.225148
  H      -5.965527     -4.526892      9.035587
  H      -5.491550     -6.112601      8.440052
  H      -4.218839     -3.414459      7.742821
  H      -5.201656     -4.392654      6.677926
  N      -4.499095     -3.098959      4.840634
  N      -4.575976     -1.986775      5.415480
  H      -3.923800     -1.902246      6.156519
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.104184403421
  N      -2.961450     -4.012807      2.515010
  C      -2.642160     -5.029961      1.508088
  C      -2.600193     -6.409572      2.132211
  N      -3.810114     -6.629332      2.950324
  C      -5.018128     -6.923790      2.147452
  C      -6.252025     -6.491458      2.921411
  N      -6.104769     -5.095063      3.352708
  Mo     -4.232885     -4.641028      3.965121
  N      -3.513930     -5.714641      5.542736
  C      -2.840431     -6.960336      5.169290
  C      -3.584493     -7.615406      4.024081
  H      -2.831125     -7.686851      5.994086
  H      -1.777106     -6.797963      4.892967
  H      -4.567679     -7.946599      4.387164
  H      -3.042112     -8.496352      3.634778
  H      -7.118272     -6.627324      2.255370
  H      -6.431937     -7.174445      3.780043
  H      -4.954959     -6.338300      1.215736
  H      -5.058117     -7.997213      1.881992
  H      -1.656326     -4.857944      1.045657
  H      -3.374918     -5.024914      0.670625
  H      -1.733315     -6.473371      2.808550
  H      -2.498796     -7.195843      1.358612
  C       0.796088     -0.355169      2.877263
  N      -0.598396      0.002673      2.819029
  C      -1.431900     -0.710587      3.789184
  C      -1.675989     -2.188882      3.502013
  C      -2.461181     -2.613844      2.239894
  C      -1.495262     -2.486050      1.030192
  C      -2.110124     -2.591199     -0.369685
  C      -3.344318     -1.702815     -0.516411
  C      -4.320768     -1.947920      0.634920
  C      -3.648358     -1.672225      1.972425
  C      -9.852107     -6.479715      5.993975
  N      -8.494192     -6.771809      5.542496
  C      -7.518356     -5.740258      5.916651
  C      -7.655918     -4.404238      5.184270
  C      -7.383308     -4.367188      3.652924
  C      -8.618118     -4.935636      2.903761
  C      -8.576618     -4.834078      1.362579
  C      -7.677065     -3.685420      0.887824
  C      -7.812494     -2.512371      1.855706
  C      -7.254866     -2.869785      3.244402
  C      -2.228960     -0.762810      8.337490
  N      -2.320778     -1.849805      7.367644
  C      -1.782720     -3.130455      7.861645
  C      -1.957584     -4.255506      6.828117
  C      -3.202168     -5.200600      6.929092
  C      -2.858781     -6.368067      7.893778
  C      -2.785512     -5.961380      9.370222
  C      -4.081500     -5.260178      9.857380
  C      -5.093985     -5.134890      8.718897
  C      -4.462436     -4.469999      7.493879
  H       1.208084     -0.321999      3.895162
  H       1.381741      0.316797      2.235774
  H       0.934509     -1.363884      2.505833
  H      -0.688444      0.992470      2.979776
  H      -0.982114     -0.660599      4.804443
  H      -2.391333     -0.193390      3.857308
  H      -0.723524     -2.736690      3.497817
  H      -2.240364     -2.572084      4.361306
  H      -0.652689     -3.184007      1.146816
  H      -1.063931     -1.477953      1.132210
  H      -1.347911     -2.306640     -1.114621
  H      -2.396386     -3.627230     -0.601073
  H      -3.827243     -1.880502     -1.488677
  H      -3.036809     -0.642057     -0.505257
  H      -5.204857     -1.308511      0.524735
  H      -4.683618     -2.986912      0.612319
  H      -4.358612     -1.744392      2.805468
  H      -3.274076     -0.636374      1.952510
  H      -9.910630     -6.199805      7.065650
  H     -10.273470     -5.644155      5.410837
  H     -10.494526     -7.360115      5.828020
  H      -8.193229     -7.657124      5.958054
  H      -7.573240     -5.520760      7.004531
  H      -6.507124     -6.140804      5.731322
  H      -6.939435     -3.712748      5.652362
  H      -8.654749     -3.970436      5.371327
  H      -8.826032     -5.961137      3.237743
  H      -9.462345     -4.330534      3.273651
  H      -9.605618     -4.667325      0.999513
  H      -8.249064     -5.782532      0.903912
  H      -7.937151     -3.390346     -0.140957
  H      -6.626888     -4.017060      0.874638
  H      -8.881161     -2.239263      1.927139
  H      -7.293341     -1.617772      1.476790
  H      -6.192655     -2.607957      3.295142
  H      -7.749466     -2.249882      4.008261
  H      -2.900745     -0.974567      9.173042
  H      -2.552555      0.188268      7.885135
  H      -1.212268     -0.617781      8.742947
  H      -1.793651     -1.587355      6.533742
  H      -2.314165     -3.357824      8.796222
  H      -0.710246     -3.029081      8.134282
  H      -1.996093     -3.783694      5.838098
  H      -1.054495     -4.888284      6.823767
  H      -1.897829     -6.823728      7.606934
  H      -3.628593     -7.153230      7.788035
  H      -2.593678     -6.869766      9.965801
  H      -1.908886     -5.312619      9.529311
  H      -4.523268     -5.805858     10.706959
  H      -3.847379     -4.247034     10.230004
  H      -5.964543     -4.541019      9.044220
  H      -5.489758     -6.131263      8.453144
  H      -4.214678     -3.428167      7.749504
  H      -5.199668     -4.410313      6.689487
  N      -4.487175     -3.094798      4.829734
  N      -4.645762     -2.009088      5.413490
  H      -3.959382     -1.892496      6.208129
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.100583759907
  N      -2.963793     -4.019554      2.523218
  C      -2.649887     -5.035694      1.514576
  C      -2.609052     -6.419592      2.131796
  N      -3.816456     -6.633188      2.947092
  C      -5.022961     -6.926258      2.148276
  C      -6.249425     -6.493032      2.922982
  N      -6.102764     -5.094818      3.354418
  Mo     -4.236166     -4.645878      3.970332
  N      -3.515171     -5.720734      5.543764
  C      -2.847287     -6.974998      5.170496
  C      -3.595420     -7.625011      4.019581
  H      -2.839358     -7.707046      5.992599
  H      -1.780683     -6.817876      4.897607
  H      -4.583514     -7.950692      4.377340
  H      -3.056579     -8.509429      3.630077
  H      -7.115783     -6.629145      2.268814
  H      -6.420634     -7.175582      3.773186
  H      -4.962929     -6.343861      1.221952
  H      -5.066309     -7.999973      1.883252
  H      -1.668538     -4.864996      1.054677
  H      -3.381976     -5.024162      0.682569
  H      -1.741703     -6.487273      2.803854
  H      -2.510669     -7.205742      1.361165
  C       0.819909     -0.251715      2.976242
  N      -0.630467      0.055088      2.810832
  C      -1.472888     -0.650539      3.776527
  C      -1.683133     -2.163509      3.515819
  C      -2.458969     -2.623411      2.236350
  C      -1.488284     -2.518501      1.029141
  C      -2.092911     -2.647120     -0.380859
  C      -3.329405     -1.755808     -0.554765
  C      -4.315446     -1.977860      0.588900
  C      -3.651322     -1.679491      1.941343
  C      -9.835197     -6.457441      6.016932
  N      -8.488178     -6.757671      5.545003
  C      -7.506518     -5.732719      5.918763
  C      -7.646333     -4.397865      5.190334
  C      -7.380955     -4.365020      3.658387
  C      -8.617475     -4.928605      2.914887
  C      -8.583422     -4.823412      1.374373
  C      -7.686589     -3.676406      0.893873
  C      -7.816297     -2.504158      1.864638
  C      -7.248474     -2.865797      3.251444
  C      -2.183748     -0.816796      8.330104
  N      -2.296228     -1.892645      7.338554
  C      -1.766500     -3.154990      7.842055
  C      -1.950735     -4.272948      6.813025
  C      -3.201589     -5.205303      6.925643
  C      -2.871488     -6.372120      7.889899
  C      -2.798399     -5.970288      9.370349
  C      -4.083962     -5.267570      9.854159
  C      -5.091737     -5.135309      8.711468
  C      -4.458798     -4.473177      7.487653
  H       1.193754     -0.126076      4.040383
  H       1.409026      0.416036      2.331706
  H       1.042116     -1.314078      2.656697
  H      -0.786546      1.085793      2.923247
  H      -1.037518     -0.545781      4.818509
  H      -2.471520     -0.145518      3.795186
  H      -0.712050     -2.708746      3.545546
  H      -2.255784     -2.528880      4.370038
  H      -0.643809     -3.218620      1.166618
  H      -1.059868     -1.507663      1.121555
  H      -1.324525     -2.377283     -1.120899
  H      -2.376392     -3.687890     -0.602643
  H      -3.805926     -1.950180     -1.534819
  H      -3.024894     -0.690702     -0.551039
  H      -5.204744     -1.333896      0.454177
  H      -4.676981     -3.022945      0.577670
  H      -4.372504     -1.730237      2.765308
  H      -3.276549     -0.639284      1.913648
  H      -9.878156     -6.179814      7.097829
  H     -10.262508     -5.620238      5.443746
  H     -10.480974     -7.327353      5.854011
  H      -8.192039     -7.644249      5.953361
  H      -7.548748     -5.513949      7.011077
  H      -6.502727     -6.136334      5.718220
  H      -6.921945     -3.707766      5.657069
  H      -8.639984     -3.959425      5.382722
  H      -8.826206     -5.953222      3.250759
  H      -9.460095     -4.319866      3.284437
  H      -9.611039     -4.650272      1.013056
  H      -8.260370     -5.773605      0.918083
  H      -7.954514     -3.380548     -0.133496
  H      -6.636483     -4.005900      0.874457
  H      -8.883506     -2.231934      1.943548
  H      -7.300253     -1.612846      1.481116
  H      -6.187410     -2.604124      3.290407
  H      -7.740563     -2.247983      4.020426
  H      -2.856973     -1.029352      9.199522
  H      -2.502715      0.117994      7.864914
  H      -1.148120     -0.685490      8.730240
  H      -1.768677     -1.632174      6.486072
  H      -2.294735     -3.375906      8.785611
  H      -0.693890     -3.059899      8.107874
  H      -1.990720     -3.802507      5.821459
  H      -1.054448     -4.911083      6.800454
  H      -1.915053     -6.832052      7.602616
  H      -3.644015     -7.148702      7.779444
  H      -2.617168     -6.878449      9.957747
  H      -1.924007     -5.331318      9.537770
  H      -4.526504     -5.813124     10.697314
  H      -3.847050     -4.262306     10.230792
  H      -5.960019     -4.540990      9.035055
  H      -5.485986     -6.129518      8.445435
  H      -4.212506     -3.436094      7.747027
  H      -5.194789     -4.413963      6.679717
  N      -4.495100     -3.074502      4.809455
  N      -4.726734     -1.997216      5.377905
  H      -4.041399     -1.854459      6.204502
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.104146264537
  N      -2.976354     -4.009583      2.515561
  C      -2.667661     -5.027704      1.507196
  C      -2.617299     -6.407304      2.123017
  N      -3.815282     -6.620742      2.946185
  C      -5.018027     -6.921463      2.157188
  C      -6.241528     -6.485699      2.936422
  N      -6.100587     -5.088721      3.359885
  Mo     -4.235841     -4.634412      3.964075
  N      -3.509440     -5.702729      5.536277
  C      -2.841030     -6.952764      5.157602
  C      -3.587647     -7.606845      4.013778
  H      -2.825808     -7.679828      5.975138
  H      -1.782310     -6.793925      4.878799
  H      -4.568648     -7.932705      4.376914
  H      -3.050717     -8.489614      3.621340
  H      -7.105872     -6.627035      2.289311
  H      -6.407974     -7.157837      3.788658
  H      -4.964910     -6.345100      1.231485
  H      -5.053250     -7.993454      1.895785
  H      -1.693752     -4.859179      1.043357
  H      -3.399609     -5.021061      0.685629
  H      -1.749449     -6.468628      2.786162
  H      -2.520525     -7.196756      1.354404
  C       0.798797     -0.331664      2.951635
  N      -0.616866      0.010061      2.842929
  C      -1.460289     -0.706378      3.799772
  C      -1.697353     -2.187080      3.507479
  C      -2.473393     -2.614694      2.234923
  C      -1.497968     -2.492937      1.033464
  C      -2.097597     -2.604845     -0.373919
  C      -3.331748     -1.717983     -0.535460
  C      -4.320723     -1.958324      0.604895
  C      -3.662061     -1.673436      1.952932
  C      -9.850680     -6.444448      6.013511
  N      -8.500556     -6.744940      5.550664
  C      -7.518359     -5.721234      5.919766
  C      -7.654276     -4.392973      5.182362
  C      -7.381740     -4.368596      3.652893
  C      -8.608622     -4.950338      2.910188
  C      -8.559860     -4.856841      1.372628
  C      -7.669724     -3.709316      0.887229
  C      -7.818426     -2.532569      1.845437
  C      -7.258601     -2.875880      3.235639
  C      -2.212250     -0.827052      8.349085
  N      -2.301580     -1.876882      7.362362
  C      -1.770791     -3.153333      7.853254
  C      -1.947343     -4.258291      6.815607
  C      -3.192527     -5.191643      6.918105
  C      -2.855541     -6.355505      7.880438
  C      -2.780776     -5.952853      9.357871
  C      -4.063059     -5.242365      9.841550
  C      -5.076735     -5.113381      8.703371
  C      -4.446154     -4.455578      7.478911
  H       1.190574     -0.267930      3.991702
  H       1.390039      0.340902      2.315853
  H       0.969952     -1.361168      2.596609
  H      -0.730872      1.013897      2.993974
  H      -1.021544     -0.653042      4.820919
  H      -2.427077     -0.193084      3.854636
  H      -0.741750     -2.734997      3.514584
  H      -2.270762     -2.569005      4.358480
  H      -0.654380     -3.190265      1.161225
  H      -1.069780     -1.484686      1.139206
  H      -1.327639     -2.323987     -1.110266
  H      -2.379478     -3.641316     -0.605705
  H      -3.803661     -1.898606     -1.513656
  H      -3.027465     -0.657808     -0.519829
  H      -5.210798     -1.322055      0.479871
  H      -4.676243     -3.002919      0.582184
  H      -4.385185     -1.737375      2.774902
  H      -3.289719     -0.636418      1.935137
  H      -9.903798     -6.167013      7.087724
  H     -10.268841     -5.612609      5.437400
  H     -10.496140     -7.312935      5.850913
  H      -8.204711     -7.626475      5.965520
  H      -7.563254     -5.495377      7.008469
  H      -6.515073     -6.125712      5.724649
  H      -6.933217     -3.700382      5.649627
  H      -8.648800     -3.956936      5.365196
  H      -8.809803     -5.973646      3.250660
  H      -9.457630     -4.351088      3.269455
  H      -9.581854     -4.698553      1.008199
  H      -8.226448     -5.799969      0.926673
  H      -7.930018     -3.425743     -0.143037
  H      -6.617452     -4.028462      0.876577
  H      -8.887003     -2.268221      1.917521
  H      -7.307314     -1.641284      1.456516
  H      -6.198612     -2.608694      3.281482
  H      -7.760839     -2.255355      3.994484
  H      -2.878972     -1.055549      9.186802
  H      -2.535673      0.120474      7.897366
  H      -1.195320     -0.703838      8.767708
  H      -1.776125     -1.602365      6.540199
  H      -2.300830     -3.387019      8.783912
  H      -0.701846     -3.064982      8.129815
  H      -1.983590     -3.781915      5.829292
  H      -1.051551     -4.897849      6.807925
  H      -1.898962     -6.813231      7.595444
  H      -3.625599     -7.132194      7.770665
  H      -2.602147     -6.859398      9.948201
  H      -1.901884     -5.318524      9.522471
  H      -4.502943     -5.778845     10.691542
  H      -3.820416     -4.235369     10.209615
  H      -5.940099     -4.514932      9.026854
  H      -5.476060     -6.105534      8.439823
  H      -4.193366     -3.418975      7.736248
  H      -5.184179     -4.391123      6.673518
  N      -4.485515     -3.075368      4.815068
  N      -4.702568     -2.002216      5.396139
  H      -4.030873     -1.862665      6.197182
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.099694473061
  N      -2.955430     -4.020625      2.507908
  C      -2.636328     -5.035004      1.496063
  C      -2.597615     -6.416956      2.129186
  N      -3.814336     -6.640085      2.950676
  C      -5.033789     -6.934059      2.140651
  C      -6.272472     -6.503559      2.915529
  N      -6.114888     -5.101698      3.346395
  Mo     -4.236358     -4.649189      3.960531
  N      -3.514357     -5.719827      5.544574
  C      -2.837211     -6.971707      5.176698
  C      -3.587768     -7.629989      4.033524
  H      -2.828669     -7.705749      6.010482
  H      -1.762619     -6.807198      4.899437
  H      -4.578771     -7.961472      4.399543
  H      -3.042979     -8.516818      3.650522
  H      -7.152562     -6.638629      2.240816
  H      -6.454283     -7.199544      3.786160
  H      -4.965524     -6.339263      1.198729
  H      -5.081097     -8.011701      1.874443
  H      -1.638174     -4.860288      1.031604
  H      -3.375718     -5.027586      0.647493
  H      -1.725963     -6.480210      2.813316
  H      -2.494208     -7.202924      1.354511
  C       0.809380     -0.364520      2.866948
  N      -0.585321     -0.011283      2.817399
  C      -1.414178     -0.725309      3.791121
  C      -1.662899     -2.198952      3.496607
  C      -2.454964     -2.616475      2.240081
  C      -1.485559     -2.479129      1.032473
  C      -2.102368     -2.574547     -0.368667
  C      -3.344876     -1.680582     -0.504009
  C      -4.326558     -1.938313      0.641859
  C      -3.647453     -1.671003      1.980025
  C      -9.862201     -6.478374      6.009202
  N      -8.504854     -6.772707      5.544120
  C      -7.522119     -5.738830      5.911575
  C      -7.663286     -4.399332      5.175907
  C      -7.391688     -4.366454      3.643333
  C      -8.630686     -4.934303      2.895307
  C      -8.592485     -4.840103      1.351402
  C      -7.683743     -3.691010      0.876118
  C      -7.815011     -2.512770      1.839824
  C      -7.255886     -2.869225      3.229653
  C      -2.226417     -0.710296      8.373755
  N      -2.333926     -1.820954      7.382518
  C      -1.778559     -3.101448      7.864847
  C      -1.960311     -4.241298      6.826956
  C      -3.201131     -5.200124      6.933727
  C      -2.843362     -6.367656      7.897431
  C      -2.772318     -5.970083      9.376055
  C      -4.081399     -5.277212      9.866997
  C      -5.094306     -5.161396      8.725042
  C      -4.468173     -4.484474      7.499057
  H       1.231744     -0.324233      3.878845
  H       1.386874      0.307085      2.216099
  H       0.942424     -1.372593      2.499545
  H      -0.675903      0.973714      2.979876
  H      -0.956569     -0.684764      4.798689
  H      -2.368292     -0.206388      3.871710
  H      -0.710184     -2.746653      3.481527
  H      -2.221132     -2.585927      4.358672
  H      -0.637162     -3.179958      1.142134
  H      -1.053349     -1.466731      1.145811
  H      -1.334277     -2.283078     -1.109657
  H      -2.389440     -3.613734     -0.613917
  H      -3.829065     -1.847421     -1.477170
  H      -3.036054     -0.616721     -0.476236
  H      -5.216803     -1.296121      0.540101
  H      -4.689484     -2.981700      0.606682
  H      -4.356915     -1.747810      2.812799
  H      -3.272268     -0.629956      1.968577
  H      -9.908922     -6.198288      7.082808
  H     -10.291617     -5.637674      5.427729
  H     -10.509455     -7.363008      5.849391
  H      -8.199910     -7.663883      5.959716
  H      -7.567204     -5.519579      7.002083
  H      -6.509306     -6.143679      5.717542
  H      -6.945400     -3.709501      5.640378
  H      -8.662713     -3.962521      5.364750
  H      -8.842374     -5.958657      3.233321
  H      -9.474257     -4.323979      3.264471
  H      -9.630346     -4.668142      0.985037
  H      -8.267427     -5.800372      0.892863
  H      -7.942825     -3.394331     -0.154577
  H      -6.631708     -4.028559      0.865161
  H      -8.885046     -2.235127      1.909922
  H      -7.290737     -1.618813      1.457856
  H      -6.190588     -2.614116      3.276653
  H      -7.743670     -2.243582      3.992975
  H      -2.889967     -0.930776      9.230938
  H      -2.566465      0.240850      7.935308
  H      -1.192020     -0.547966      8.756763
  H      -1.813824     -1.555512      6.520496
  H      -2.295322     -3.328931      8.815543
  H      -0.698033     -2.988500      8.118672
  H      -2.008827     -3.771611      5.829969
  H      -1.049069     -4.865955      6.814991
  H      -1.876611     -6.808022      7.609345
  H      -3.603496     -7.162679      7.786772
  H      -2.572712     -6.888857      9.968092
  H      -1.892888     -5.312310      9.539724
  H      -4.524526     -5.832115     10.720150
  H      -3.855067     -4.255509     10.243696
  H      -5.973940     -4.578572      9.051886
  H      -5.477251     -6.163163      8.456711
  H      -4.232827     -3.441799      7.758312
  H      -5.202168     -4.431874      6.692691
  N      -4.484430     -3.093042      4.816875
  N      -4.651367     -2.005575      5.399311
  H      -3.987487     -1.893165      6.173473
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.104846064551
  N      -2.962698     -4.019798      2.517571
  C      -2.649640     -5.034712      1.507960
  C      -2.606353     -6.415352      2.131454
  N      -3.814189     -6.633872      2.952458
  C      -5.023994     -6.928902      2.152670
  C      -6.255994     -6.494676      2.926573
  N      -6.107132     -5.097841      3.354528
  Mo     -4.235576     -4.645424      3.967575
  N      -3.512534     -5.720019      5.542788
  C      -2.838172     -6.964098      5.166519
  C      -3.585147     -7.620613      4.023569
  H      -2.823619     -7.691678      5.989065
  H      -1.777005     -6.798689      4.887864
  H      -4.565560     -7.952339      4.388723
  H      -3.043928     -8.501259      3.631609
  H      -7.123830     -6.630619      2.262632
  H      -6.435886     -7.177086      3.785632
  H      -4.961783     -6.344271      1.220041
  H      -5.065039     -8.003119      1.888828
  H      -1.662407     -4.862247      1.044984
  H      -3.384370     -5.026864      0.670397
  H      -1.736614     -6.480054      2.804458
  H      -2.507840     -7.201871      1.358063
  C       0.804378     -0.311813      2.919231
  N      -0.613921      0.024832      2.816186
  C      -1.450850     -0.685641      3.785596
  C      -1.677797     -2.182793      3.505208
  C      -2.461734     -2.621603      2.236234
  C      -1.495907     -2.502546      1.024923
  C      -2.109962     -2.609681     -0.378031
  C      -3.337157     -1.715204     -0.529311
  C      -4.317645     -1.950220      0.620745
  C      -3.647469     -1.675748      1.961705
  C      -9.860695     -6.464151      5.995733
  N      -8.506152     -6.761563      5.547577
  C      -7.528251     -5.734151      5.918343
  C      -7.658145     -4.402745      5.182347
  C      -7.385390     -4.369685      3.652403
  C      -8.619546     -4.938211      2.902301
  C      -8.576373     -4.837111      1.361075
  C      -7.676805     -3.687734      0.887127
  C      -7.813653     -2.515325      1.854983
  C      -7.255403     -2.872925      3.242613
  C      -2.210164     -0.774877      8.341829
  N      -2.305525     -1.854098      7.367477
  C      -1.770599     -3.136977      7.858031
  C      -1.953725     -4.261152      6.822973
  C      -3.199164     -5.204797      6.928227
  C      -2.856108     -6.372933      7.892189
  C      -2.782146     -5.969071      9.369494
  C      -4.075360     -5.263018      9.857471
  C      -5.089624     -5.138115      8.720215
  C      -4.459361     -4.474184      7.494625
  H       1.203644     -0.239518      3.956158
  H       1.388963      0.357896      2.274329
  H       0.976329     -1.342143      2.569051
  H      -0.732242      1.032062      2.957609
  H      -1.006860     -0.611306      4.818158
  H      -2.427642     -0.170488      3.830570
  H      -0.715488     -2.729938      3.513107
  H      -2.245015     -2.563173      4.362807
  H      -0.655958     -3.203411      1.144337
  H      -1.061424     -1.497415      1.124647
  H      -1.347060     -2.333879     -1.124115
  H      -2.401319     -3.641788     -0.606884
  H      -3.817284     -1.891618     -1.504608
  H      -3.024742     -0.659120     -0.517391
  H      -5.197109     -1.306392      0.507676
  H      -4.684783     -2.985037      0.598504
  H      -4.359788     -1.739108      2.794673
  H      -3.269699     -0.642449      1.940966
  H      -9.920889     -6.179426      7.066501
  H     -10.275459     -5.632855      5.407490
  H     -10.505995     -7.342435      5.833442
  H      -8.211853     -7.643264      5.969032
  H      -7.582364     -5.510830      7.005731
  H      -6.521613     -6.137745      5.734194
  H      -6.939448     -3.713510      5.649529
  H      -8.653828     -3.964098      5.367503
  H      -8.826143     -5.963523      3.236995
  H      -9.464665     -4.332845      3.269599
  H      -9.605891     -4.670368      0.995457
  H      -8.247152     -5.786477      0.903778
  H      -7.937178     -3.392586     -0.141449
  H      -6.625624     -4.017263      0.874032
  H      -8.882128     -2.243600      1.926809
  H      -7.295216     -1.620636      1.476148
  H      -6.193557     -2.611426      3.292637
  H      -7.750391     -2.253118      4.005055
  H      -2.877575     -0.989252      9.180640
  H      -2.531863      0.176627      7.889544
  H      -1.193236     -0.634211      8.748203
  H      -1.780479     -1.588240      6.532944
  H      -2.299251     -3.362377      8.796070
  H      -0.694571     -3.038792      8.125855
  H      -1.996204     -3.790389      5.832002
  H      -1.050704     -4.895656      6.814458
  H      -1.894846     -6.830733      7.604441
  H      -3.628133     -7.157399      7.785481
  H      -2.596522     -6.880551      9.961324
  H      -1.901651     -5.326066      9.532060
  H      -4.517069     -5.805355     10.708882
  H      -3.838319     -4.249580     10.228527
  H      -5.960005     -4.544053      9.046545
  H      -5.485473     -6.134710      8.454383
  H      -4.212192     -3.432196      7.750260
  H      -5.197880     -4.415226      6.690399
  N      -4.484938     -3.093833      4.826722
  N      -4.641987     -2.003884      5.406055
  H      -3.956093     -1.886780      6.194984
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.099834351939
  N      -2.978013     -4.001681      2.509785
  C      -2.662059     -5.028303      1.511908
  C      -2.611382     -6.404063      2.132724
  N      -3.810295     -6.612705      2.950428
  C      -5.007053     -6.917282      2.161725
  C      -6.229349     -6.478581      2.938604
  N      -6.100065     -5.081014      3.352995
  Mo     -4.239068     -4.624396      3.959306
  N      -3.522650     -5.686103      5.541816
  C      -2.852845     -6.939884      5.173404
  C      -3.589553     -7.594903      4.023741
  H      -2.847665     -7.666141      5.995362
  H      -1.790385     -6.783897      4.903744
  H      -4.575488     -7.918731      4.379234
  H      -3.048349     -8.479198      3.639523
  H      -7.086750     -6.628853      2.305205
  H      -6.381880     -7.137853      3.786184
  H      -4.955603     -6.350994      1.238814
  H      -5.037055     -7.987069      1.908076
  H      -1.698279     -4.864933      1.047314
  H      -3.391517     -5.027577      0.699289
  H      -1.749444     -6.460068      2.797851
  H      -2.509389     -7.196396      1.370822
  C       0.803573     -0.360037      2.922724
  N      -0.599175      0.004278      2.839241
  C      -1.445416     -0.707627      3.796693
  C      -1.698255     -2.178207      3.506994
  C      -2.474582     -2.604323      2.235216
  C      -1.493568     -2.476601      1.041463
  C      -2.085504     -2.598304     -0.368760
  C      -3.338828     -1.718612     -0.540510
  C      -4.329876     -1.968930      0.591944
  C      -3.673097     -1.668392      1.947513
  C      -9.827099     -6.455920      6.007764
  N      -8.482086     -6.761769      5.531117
  C      -7.499894     -5.735779      5.909029
  C      -7.654058     -4.401718      5.179910
  C      -7.383238     -4.368506      3.649704
  C      -8.605865     -4.956887      2.912282
  C      -8.561822     -4.854705      1.377754
  C      -7.687542     -3.700951      0.890645
  C      -7.841396     -2.531019      1.851618
  C      -7.271146     -2.872611      3.237264
  C      -2.171613     -0.836280      8.381244
  N      -2.305566     -1.890975      7.360979
  C      -1.770752     -3.148335      7.861257
  C      -1.957426     -4.254108      6.822235
  C      -3.207701     -5.177098      6.921825
  C      -2.872726     -6.339315      7.876883
  C      -2.799399     -5.945652      9.356497
  C      -4.084477     -5.249830      9.839147
  C      -5.091577     -5.116526      8.694333
  C      -4.460164     -4.448450      7.477279
  H       1.204650     -0.317729      3.954711
  H       1.400277      0.310009      2.286085
  H       0.947518     -1.385427      2.558133
  H      -0.691333      1.003431      2.998115
  H      -1.003153     -0.666045      4.803610
  H      -2.403060     -0.192733      3.863798
  H      -0.747798     -2.727510      3.512900
  H      -2.272649     -2.552282      4.359113
  H      -0.641223     -3.170058      1.176370
  H      -1.075176     -1.459785      1.149904
  H      -1.310787     -2.310154     -1.096354
  H      -2.355006     -3.646064     -0.602914
  H      -3.811415     -1.912263     -1.520259
  H      -3.047399     -0.643688     -0.525555
  H      -5.234949     -1.335391      0.456836
  H      -4.677399     -3.028215      0.569143
  H      -4.400723     -1.738490      2.762009
  H      -3.307516     -0.619623      1.930663
  H      -9.865823     -6.180353      7.091937
  H     -10.255028     -5.615781      5.441904
  H     -10.472264     -7.318740      5.839637
  H      -8.182920     -7.650679      5.932235
  H      -7.538645     -5.516222      7.002544
  H      -6.494105     -6.136148      5.705055
  H      -6.936276     -3.702399      5.648813
  H      -8.652510     -3.978175      5.366648
  H      -8.799851     -5.981599      3.249554
  H      -9.459544     -4.368615      3.275935
  H      -9.579185     -4.705782      1.018799
  H      -8.222364     -5.785533      0.932039
  H      -7.954910     -3.418304     -0.136538
  H      -6.634315     -4.010660      0.876294
  H      -8.909303     -2.278145      1.930562
  H      -7.342738     -1.637978      1.461460
  H      -6.213318     -2.598844      3.275809
  H      -7.773470     -2.259044      4.001491
  H      -2.847841     -1.055900      9.259795
  H      -2.497281      0.097320      7.925915
  H      -1.124946     -0.729745      8.777584
  H      -1.777336     -1.633061      6.502419
  H      -2.293549     -3.375185      8.803568
  H      -0.701111     -3.061582      8.130280
  H      -1.992744     -3.773879      5.836526
  H      -1.067498     -4.898537      6.805928
  H      -1.917786     -6.787978      7.590322
  H      -3.635911     -7.112563      7.759365
  H      -2.614063     -6.851667      9.940374
  H      -1.929330     -5.307100      9.526704
  H      -4.523726     -5.798133     10.678180
  H      -3.850476     -4.249459     10.217164
  H      -5.958196     -4.527979      9.016614
  H      -5.480868     -6.106561      8.425269
  H      -4.214364     -3.417800      7.743880
  H      -5.190353     -4.383849      6.665508
  N      -4.503960     -3.057602      4.806056
  N      -4.710250     -1.972833      5.372800
  H      -4.035716     -1.841200      6.183463
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.104857384440
  N      -2.969148     -4.014674      2.512522
  C      -2.655371     -5.031071      1.501970
  C      -2.608510     -6.411668      2.123375
  N      -3.816484     -6.627446      2.944764
  C      -5.026361     -6.923813      2.144237
  C      -6.254577     -6.492445      2.922729
  N      -6.105305     -5.091639      3.353192
  Mo     -4.236145     -4.640659      3.959201
  N      -3.513579     -5.709631      5.538352
  C      -2.844126     -6.969886      5.166615
  C      -3.595393     -7.621549      4.019883
  H      -2.835644     -7.705231      5.991526
  H      -1.772754     -6.812980      4.890115
  H      -4.587230     -7.946537      4.380847
  H      -3.056937     -8.510060      3.633205
  H      -7.126242     -6.630716      2.263729
  H      -6.426649     -7.177479      3.780806
  H      -4.967472     -6.337489      1.214219
  H      -5.067513     -7.998377      1.877894
  H      -1.673043     -4.861556      1.038022
  H      -3.389825     -5.023126      0.672368
  H      -1.739544     -6.473669      2.794654
  H      -2.508369     -7.199806      1.353478
  C       0.803466     -0.334107      2.945197
  N      -0.613737      0.006378      2.843519
  C      -1.453763     -0.711262      3.803068
  C      -1.690895     -2.192868      3.509883
  C      -2.467170     -2.617465      2.236259
  C      -1.490251     -2.494035      1.035059
  C      -2.091390     -2.604044     -0.374263
  C      -3.329184     -1.713386     -0.534900
  C      -4.318586     -1.955767      0.605163
  C      -3.656818     -1.672828      1.955786
  C      -9.838398     -6.473187      6.019200
  N      -8.483996     -6.763678      5.546084
  C      -7.504900     -5.733226      5.916672
  C      -7.652982     -4.396814      5.186188
  C      -7.384804     -4.364354      3.651965
  C      -8.618917     -4.937186      2.908378
  C      -8.579801     -4.840613      1.365542
  C      -7.684022     -3.690814      0.885457
  C      -7.823331     -2.515028      1.850667
  C      -7.257994     -2.866795      3.239712
  C      -2.218226     -0.805571      8.345592
  N      -2.313267     -1.870224      7.357583
  C      -1.777275     -3.144630      7.850687
  C      -1.949985     -4.254863      6.815448
  C      -3.195915     -5.190699      6.920629
  C      -2.856244     -6.350745      7.888761
  C      -2.781445     -5.943498      9.367002
  C      -4.066256     -5.235713      9.848332
  C      -5.079339     -5.112217      8.707996
  C      -4.449765     -4.454885      7.481369
  H       1.201845     -0.268644      3.983144
  H       1.390291      0.339136      2.305556
  H       0.973574     -1.364602      2.590228
  H      -0.728495      1.010534      2.995188
  H      -1.010392     -0.658484      4.823018
  H      -2.421454     -0.197337      3.861411
  H      -0.733987     -2.741432      3.515313
  H      -2.264983     -2.575288      4.359854
  H      -0.645148     -3.193565      1.161893
  H      -1.061836     -1.483939      1.143371
  H      -1.319348     -2.322240     -1.109314
  H      -2.373993     -3.642760     -0.609658
  H      -3.804057     -1.893966     -1.514287
  H      -3.024535     -0.650036     -0.516944
  H      -5.211342     -1.315900      0.481407
  H      -4.675434     -3.002286      0.578055
  H      -4.379643     -1.738070      2.778076
  H      -3.283529     -0.633675      1.940383
  H      -9.887951     -6.200127      7.096053
  H     -10.268118     -5.638597      5.448851
  H     -10.479768     -7.347110      5.855488
  H      -8.178952     -7.648816      5.953775
  H      -7.546884     -5.514058      7.009572
  H      -6.496048     -6.133108      5.712753
  H      -6.933131     -3.704191      5.653784
  H      -8.651572     -3.963766      5.376796
  H      -8.823219     -5.962618      3.246776
  H      -9.465543     -4.331606      3.275298
  H      -9.610529     -4.673673      1.001004
  H      -8.250290     -5.793015      0.911011
  H      -7.947213     -3.399031     -0.144458
  H      -6.632135     -4.017719      0.871859
  H      -8.892492     -2.246941      1.926392
  H      -7.310280     -1.621419      1.464387
  H      -6.196297     -2.604541      3.280532
  H      -7.752625     -2.245709      4.005634
  H      -2.885063     -1.033455      9.188467
  H      -2.545799      0.141221      7.893933
  H      -1.194723     -0.676308      8.753123
  H      -1.786366     -1.598277      6.530884
  H      -2.305511     -3.379788      8.782410
  H      -0.710090     -3.049165      8.125916
  H      -1.984530     -3.780855      5.826912
  H      -1.053253     -4.891914      6.810561
  H      -1.898571     -6.804448      7.605112
  H      -3.623727     -7.131520      7.781087
  H      -2.599763     -6.849448      9.962244
  H      -1.903220     -5.304495      9.529870
  H      -4.505052     -5.772258     10.700328
  H      -3.826677     -4.226323     10.213923
  H      -5.944249     -4.515458      9.030141
  H      -5.476186     -6.105913      8.446972
  H      -4.197100     -3.418580      7.739224
  H      -5.187442     -4.392417      6.675392
  N      -4.487683     -3.081628      4.811593
  N      -4.690844     -2.003635      5.390238
  H      -4.022659     -1.875232      6.191059
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.100176256115
  N      -2.970993     -4.014021      2.516711
  C      -2.657210     -5.030690      1.510473
  C      -2.608327     -6.410179      2.136542
  N      -3.806892     -6.633569      2.957189
  C      -5.010049     -6.935306      2.162195
  C      -6.246318     -6.500606      2.930423
  N      -6.109633     -5.107625      3.352458
  Mo     -4.241660     -4.645759      3.975545
  N      -3.514953     -5.719398      5.546921
  C      -2.834279     -6.936062      5.162089
  C      -3.563084     -7.603124      4.020032
  H      -2.805485     -7.647119      5.973852
  H      -1.797375     -6.755235      4.884954
  H      -4.520828     -7.947275      4.385666
  H      -3.013993     -8.465660      3.621434
  H      -7.107828     -6.642652      2.271493
  H      -6.422815     -7.174756      3.787886
  H      -4.947037     -6.356320      1.230016
  H      -5.044749     -8.007758      1.901320
  H      -1.672854     -4.850711      1.046705
  H      -3.393678     -5.030032      0.670508
  H      -1.740309     -6.466046      2.811083
  H      -2.504073     -7.199118      1.364340
  C       0.821327     -0.316088      2.891773
  N      -0.594329      0.020272      2.801803
  C      -1.426034     -0.690820      3.776032
  C      -1.663010     -2.188056      3.498535
  C      -2.458636     -2.622976      2.240353
  C      -1.509386     -2.500041      1.017083
  C      -2.141547     -2.599356     -0.372177
  C      -3.358745     -1.704003     -0.501885
  C      -4.321757     -1.939352      0.662457
  C      -3.635703     -1.676538      1.985300
  C      -9.901145     -6.430486      5.998643
  N      -8.558581     -6.750743      5.551942
  C      -7.563370     -5.735354      5.912941
  C      -7.673415     -4.413265      5.164636
  C      -7.388837     -4.386205      3.644413
  C      -8.616042     -4.957467      2.888211
  C      -8.560375     -4.850994      1.354977
  C      -7.653603     -3.704484      0.884705
  C      -7.795765     -2.532727      1.848997
  C      -7.250444     -2.894637      3.236313
  C      -2.189490     -0.718815      8.343874
  N      -2.296372     -1.829530      7.375261
  C      -1.747386     -3.113278      7.854732
  C      -1.953689     -4.258190      6.820775
  C      -3.201099     -5.211535      6.935511
  C      -2.850291     -6.391245      7.892324
  C      -2.784189     -5.998953      9.368838
  C      -4.096413     -5.302574      9.862972
  C      -5.107531     -5.175108      8.724822
  C      -4.472102     -4.492855      7.506170
  H       1.226960     -0.243157      3.922294
  H       1.403791      0.351326      2.240870
  H       0.985080     -1.343727      2.542612
  H      -0.709076      1.023416      2.944652
  H      -0.971687     -0.616460      4.806452
  H      -2.402922     -0.175524      3.831657
  H      -0.705946     -2.740443      3.500515
  H      -2.223571     -2.561826      4.364473
  H      -0.673276     -3.199617      1.122793
  H      -1.071568     -1.498340      1.108836
  H      -1.390902     -2.321945     -1.130807
  H      -2.439376     -3.625079     -0.596480
  H      -3.850039     -1.871682     -1.465301
  H      -3.039039     -0.655854     -0.494453
  H      -5.188692     -1.295659      0.567361
  H      -4.696268     -2.965044      0.649049
  H      -4.334970     -1.740925      2.829522
  H      -3.251292     -0.650310      1.960302
  H      -9.944619     -6.138693      7.069920
  H     -10.305848     -5.590709      5.402459
  H     -10.565316     -7.305798      5.841259
  H      -8.275845     -7.636472      5.981387
  H      -7.609875     -5.502666      6.993576
  H      -6.567377     -6.153868      5.738511
  H      -6.955095     -3.724575      5.631988
  H      -8.664754     -3.972294      5.333850
  H      -8.826755     -5.980255      3.218562
  H      -9.462342     -4.359578      3.249364
  H      -9.581957     -4.685337      0.989509
  H      -8.232088     -5.792488      0.901259
  H      -7.903131     -3.409762     -0.144024
  H      -6.601339     -4.035273      0.878908
  H      -8.864434     -2.256358      1.913907
  H      -7.268451     -1.640291      1.473885
  H      -6.188417     -2.639356      3.295667
  H      -7.746224     -2.276916      3.991290
  H      -2.838138     -0.925339      9.206667
  H      -2.530746      0.224788      7.900156
  H      -1.164410     -0.540528      8.722337
  H      -1.785849     -1.572342      6.505417
  H      -2.259651     -3.328039      8.814185
  H      -0.655812     -3.008939      8.095036
  H      -2.013117     -3.789701      5.825839
  H      -1.043913     -4.890593      6.795644
  H      -1.879609     -6.842356      7.601497
  H      -3.619016     -7.185050      7.780331
  H      -2.590029     -6.922512      9.952249
  H      -1.903401     -5.345974      9.536611
  H      -4.545227     -5.862171     10.709248
  H      -3.869547     -4.282191     10.246833
  H      -5.990763     -4.589404      9.054803
  H      -5.493573     -6.178753      8.448681
  H      -4.236202     -3.446036      7.768436
  H      -5.205803     -4.435360      6.700739
  N      -4.495088     -3.092875      4.829359
  N      -4.651073     -2.002546      5.409696
  H      -3.975424     -1.882240      6.197780
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105007727657
  N      -2.963605     -4.017008      2.513983
  C      -2.650470     -5.033296      1.505838
  C      -2.606051     -6.413638      2.130719
  N      -3.812426     -6.631919      2.953098
  C      -5.022295     -6.930463      2.159127
  C      -6.251620     -6.495091      2.936018
  N      -6.107838     -5.097147      3.355029
  Mo     -4.236762     -4.642117      3.966533
  N      -3.514377     -5.715186      5.542850
  C      -2.837833     -6.960828      5.170223
  C      -3.582402     -7.617794      4.025672
  H      -2.827038     -7.690188      5.996524
  H      -1.771612     -6.796652      4.894202
  H      -4.565405     -7.950552      4.389446
  H      -3.038663     -8.499083      3.635770
  H      -7.119843     -6.638066      2.281362
  H      -6.421993     -7.170051      3.797038
  H      -4.965116     -6.351317      1.226187
  H      -5.061014     -8.004514      1.900374
  H      -1.666040     -4.860765      1.040574
  H      -3.386439     -5.027271      0.671268
  H      -1.736047     -6.476365      2.802866
  H      -2.507511     -7.201560      1.359203
  C       0.808144     -0.331270      2.906581
  N      -0.599993      0.021136      2.819575
  C      -1.438344     -0.687459      3.788317
  C      -1.674790     -2.180112      3.504835
  C      -2.462072     -2.613402      2.236594
  C      -1.492931     -2.487110      1.029385
  C      -2.105696     -2.597038     -0.375700
  C      -3.345293     -1.703761     -0.528020
  C      -4.327681     -1.945280      0.617630
  C      -3.654932     -1.666088      1.961746
  C      -9.857804     -6.451019      6.000770
  N      -8.509949     -6.753209      5.550372
  C      -7.531041     -5.729735      5.916919
  C      -7.663249     -4.401697      5.178449
  C      -7.388278     -4.371905      3.649829
  C      -8.617345     -4.949094      2.900619
  C      -8.568570     -4.851662      1.361901
  C      -7.677267     -3.698686      0.883786
  C      -7.824403     -2.526017      1.846847
  C      -7.264403     -2.875626      3.236204
  C      -2.210161     -0.794731      8.355668
  N      -2.306324     -1.858125      7.369031
  C      -1.768145     -3.135159      7.859154
  C      -1.953830     -4.256969      6.821567
  C      -3.200505     -5.198946      6.926999
  C      -2.857111     -6.366472      7.888250
  C      -2.784813     -5.965096      9.366891
  C      -4.078662     -5.263439      9.856210
  C      -5.090697     -5.139244      8.716726
  C      -4.461018     -4.472131      7.491876
  H       1.211815     -0.275987      3.937360
  H       1.397288      0.336206      2.263844
  H       0.962639     -1.354618      2.547842
  H      -0.703133      1.022656      2.969378
  H      -0.991692     -0.622799      4.816060
  H      -2.408846     -0.168307      3.841041
  H      -0.715373     -2.730527      3.509605
  H      -2.240206     -2.561131      4.362600
  H      -0.644380     -3.186457      1.149532
  H      -1.063251     -1.474901      1.134844
  H      -1.338878     -2.315109     -1.116218
  H      -2.391234     -3.636942     -0.610236
  H      -3.827076     -1.883368     -1.504763
  H      -3.038385     -0.639238     -0.512205
  H      -5.215650     -1.301527      0.502240
  H      -4.690711     -2.987759      0.592091
  H      -4.368292     -1.732926      2.790837
  H      -3.280066     -0.625666      1.944061
  H      -9.915014     -6.163273      7.071067
  H     -10.269582     -5.622725      5.410426
  H     -10.503332     -7.324430      5.843065
  H      -8.219419     -7.633436      5.971522
  H      -7.580436     -5.505224      7.003936
  H      -6.528170     -6.133644      5.730023
  H      -6.947201     -3.708627      5.645164
  H      -8.658579     -3.966493      5.360439
  H      -8.819993     -5.973920      3.238092
  H      -9.466341     -4.348862      3.262735
  H      -9.594392     -4.695042      0.993765
  H      -8.231985     -5.796323      0.912534
  H      -7.937750     -3.409202     -0.146435
  H      -6.624421     -4.019180      0.873759
  H      -8.894406     -2.262534      1.917024
  H      -7.312401     -1.629625      1.464998
  H      -6.201997     -2.608013      3.286106
  H      -7.763783     -2.256054      3.997580
  H      -2.879312     -1.015755      9.199633
  H      -2.534751      0.152207      7.903386
  H      -1.191885     -0.657898      8.766710
  H      -1.782016     -1.588876      6.529115
  H      -2.294173     -3.360315      8.800392
  H      -0.690839     -3.037067      8.125124
  H      -1.996901     -3.785746      5.830149
  H      -1.050949     -4.891650      6.809843
  H      -1.895429     -6.821111      7.600123
  H      -3.626801     -7.151308      7.778176
  H      -2.597450     -6.876140      9.955453
  H      -1.907039     -5.320680      9.531448
  H      -4.520832     -5.808934     10.705454
  H      -3.843431     -4.250818     10.231118
  H      -5.962656     -4.549578      9.043161
  H      -5.481911     -6.136056      8.449148
  H      -4.216943     -3.431159      7.748482
  H      -5.197468     -4.414568      6.685433
  N      -4.483825     -3.086856      4.823474
  N      -4.641132     -1.996521      5.401427
  H      -3.955494     -1.880074      6.193457
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.100340170708
  N      -2.981937     -4.002994      2.506396
  C      -2.669508     -5.023560      1.500391
  C      -2.607759     -6.399855      2.116500
  N      -3.804852     -6.615526      2.942290
  C      -5.012749     -6.916695      2.146073
  C      -6.237971     -6.483631      2.925055
  N      -6.091723     -5.080443      3.354583
  Mo     -4.227607     -4.628189      3.953053
  N      -3.508389     -5.692803      5.538215
  C      -2.830040     -6.950258      5.164955
  C      -3.576624     -7.607545      4.016927
  H      -2.813896     -7.683945      5.988429
  H      -1.762561     -6.784667      4.887137
  H      -4.566159     -7.937469      4.377787
  H      -3.034281     -8.492785      3.629871
  H      -7.111287     -6.624650      2.272166
  H      -6.401690     -7.167853      3.780327
  H      -4.956455     -6.334827      1.218013
  H      -5.051639     -7.991113      1.881635
  H      -1.703670     -4.855837      1.029153
  H      -3.405505     -5.021541      0.689310
  H      -1.739335     -6.455722      2.776382
  H      -2.507712     -7.187464      1.349185
  C       0.811944     -0.365645      2.957245
  N      -0.611552     -0.026197      2.837642
  C      -1.456587     -0.737514      3.795946
  C      -1.700631     -2.204255      3.500587
  C      -2.476015     -2.623027      2.230346
  C      -1.511635     -2.507233      1.019276
  C      -2.116436     -2.613809     -0.382283
  C      -3.335180     -1.727579     -0.538119
  C      -4.316210     -1.964835      0.611888
  C      -3.656182     -1.684822      1.957571
  C      -9.842503     -6.530019      6.018895
  N      -8.468826     -6.809372      5.519845
  C      -7.482388     -5.767448      5.907631
  C      -7.639506     -4.408985      5.200235
  C      -7.370931     -4.358125      3.661097
  C      -8.602342     -4.924851      2.912770
  C      -8.568216     -4.811525      1.366328
  C      -7.678335     -3.656516      0.900220
  C      -7.814776     -2.490690      1.879735
  C      -7.246513     -2.855410      3.262787
  C      -2.200494     -0.773679      8.342505
  N      -2.309127     -1.872696      7.357965
  C      -1.790804     -3.151963      7.862352
  C      -1.953816     -4.258810      6.829763
  C      -3.201473     -5.180179      6.922256
  C      -2.880762     -6.341778      7.892185
  C      -2.811967     -5.936680      9.369271
  C      -4.090072     -5.221248      9.835303
  C      -5.093234     -5.081877      8.687814
  C      -4.449828     -4.431875      7.470958
  H       1.206241     -0.284327      4.007130
  H       1.398651      0.305364      2.313658
  H       0.992144     -1.408313      2.611533
  H      -0.733503      0.983734      2.982862
  H      -1.018370     -0.691664      4.808555
  H      -2.417768     -0.223473      3.856467
  H      -0.751572     -2.752400      3.501809
  H      -2.277746     -2.580035      4.352160
  H      -0.681476     -3.206158      1.142847
  H      -1.079405     -1.509677      1.114908
  H      -1.354930     -2.339459     -1.128760
  H      -2.406111     -3.639027     -0.604206
  H      -3.808449     -1.905414     -1.512006
  H      -3.025597     -0.677966     -0.529009
  H      -5.200285     -1.327087      0.491691
  H      -4.677540     -3.003305      0.593644
  H      -4.377257     -1.748202      2.786499
  H      -3.280651     -0.655349      1.935243
  H      -9.879643     -6.277484      7.106694
  H     -10.299022     -5.674414      5.481876
  H     -10.486391     -7.409890      5.834705
  H      -8.143229     -7.711588      5.903450
  H      -7.520675     -5.561768      7.009510
  H      -6.457246     -6.167546      5.687750
  H      -6.917723     -3.722523      5.677197
  H      -8.647764     -3.977817      5.400152
  H      -8.803520     -5.954832      3.240862
  H      -9.452687     -4.324777      3.289994
  H      -9.601758     -4.640413      1.003616
  H      -8.235880     -5.761377      0.896178
  H      -7.946079     -3.355440     -0.124085
  H      -6.627395     -3.981867      0.879855
  H      -8.881201     -2.223096      1.960864
  H      -7.303406     -1.596889      1.502373
  H      -6.188228     -2.594517      3.298894
  H      -7.739636     -2.241106      4.036155
  H      -2.880459     -0.985872      9.188265
  H      -2.516305      0.180966      7.886280
  H      -1.161449     -0.656719      8.735180
  H      -1.769257     -1.617028      6.536589
  H      -2.331625     -3.387546      8.784135
  H      -0.733614     -3.065017      8.150828
  H      -1.975530     -3.778300      5.844789
  H      -1.066376     -4.903853      6.830244
  H      -1.927763     -6.800748      7.618654
  H      -3.649482     -7.111147      7.776991
  H      -2.640807     -6.840576      9.968545
  H      -1.933889     -5.306183      9.537634
  H      -4.536082     -5.756028     10.677966
  H      -3.846320     -4.221280     10.201192
  H      -5.950861     -4.474639      9.000776
  H      -5.499929     -6.067537      8.425167
  H      -4.189933     -3.400428      7.732894
  H      -5.180440     -4.361664      6.660736
  N      -4.495384     -3.069291      4.804122
  N      -4.702651     -1.990206      5.375884
  H      -4.044419     -1.862912      6.175551
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105279217030
  N      -2.974539     -4.013934      2.510213
  C      -2.659678     -5.030887      1.500637
  C      -2.607447     -6.410324      2.124631
  N      -3.811087     -6.629885      2.948495
  C      -5.019771     -6.931597      2.151610
  C      -6.250584     -6.500198      2.928217
  N      -6.106131     -5.099252      3.354822
  Mo     -4.238253     -4.642733      3.962324
  N      -3.511874     -5.709890      5.539964
  C      -2.834277     -6.955046      5.162693
  C      -3.578834     -7.615929      4.021029
  H      -2.811571     -7.680669      5.982182
  H      -1.777784     -6.786500      4.880985
  H      -4.559758     -7.948583      4.385390
  H      -3.034858     -8.496182      3.631063
  H      -7.120257     -6.642417      2.269958
  H      -6.421157     -7.182012      3.787701
  H      -4.962301     -6.349411      1.219700
  H      -5.057941     -8.006041      1.889012
  H      -1.678516     -4.856632      1.033915
  H      -3.396774     -5.027794      0.670440
  H      -1.737575     -6.467455      2.795535
  H      -2.505316     -7.199304      1.355203
  C       0.811562     -0.329042      2.936094
  N      -0.606886      0.008212      2.839073
  C      -1.443934     -0.712246      3.799352
  C      -1.685186     -2.193945      3.504571
  C      -2.469220     -2.616775      2.235937
  C      -1.499494     -2.492113      1.029366
  C      -2.108956     -2.599222     -0.374219
  C      -3.343790     -1.706732     -0.525751
  C      -4.327204     -1.949202      0.619613
  C      -3.658377     -1.671265      1.964236
  C      -9.859030     -6.445539      6.016173
  N      -8.511619     -6.751371      5.548870
  C      -7.525298     -5.729744      5.917489
  C      -7.659673     -4.399795      5.179419
  C      -7.385672     -4.372944      3.648987
  C      -8.616933     -4.945926      2.901601
  C      -8.570720     -4.849288      1.361803
  C      -7.669607     -3.700979      0.883383
  C      -7.811130     -2.524108      1.846029
  C      -7.253054     -2.877934      3.236137
  C      -2.211724     -0.791068      8.348566
  N      -2.309972     -1.865801      7.362363
  C      -1.772417     -3.140124      7.854278
  C      -1.949670     -4.255643      6.819131
  C      -3.195417     -5.194665      6.924044
  C      -2.853067     -6.358642      7.888692
  C      -2.781340     -5.956663      9.367496
  C      -4.071683     -5.252570      9.851135
  C      -5.083770     -5.127898      8.710151
  C      -4.452985     -4.464314      7.485470
  H       1.213485     -0.262017      3.971158
  H       1.395796      0.345171      2.294218
  H       0.981080     -1.359446      2.581043
  H      -0.723176      1.012073      2.991846
  H      -0.995696     -0.661745      4.817037
  H      -2.411313     -0.198205      3.863417
  H      -0.729260     -2.743853      3.504770
  H      -2.255154     -2.575875      4.358158
  H      -0.656055     -3.192193      1.149719
  H      -1.068252     -1.483773      1.134773
  H      -1.342172     -2.318959     -1.115459
  H      -2.396531     -3.636308     -0.606242
  H      -3.823039     -1.883363     -1.501359
  H      -3.035677     -0.645222     -0.508719
  H      -5.216003     -1.307716      0.503386
  H      -4.688654     -2.992824      0.594303
  H      -4.375802     -1.737559      2.791086
  H      -3.282518     -0.633774      1.947641
  H      -9.905829     -6.167836      7.092492
  H     -10.277045     -5.608830      5.440592
  H     -10.508582     -7.313050      5.853437
  H      -8.217354     -7.636801      5.960859
  H      -7.567366     -5.504025      7.006935
  H      -6.522952     -6.138304      5.722766
  H      -6.938890     -3.708322      5.647260
  H      -8.654504     -3.962899      5.361384
  H      -8.824474     -5.969765      3.238668
  H      -9.463958     -4.341958      3.264643
  H      -9.598985     -4.682124      0.995821
  H      -8.241820     -5.800488      0.909781
  H      -7.927499     -3.409443     -0.146983
  H      -6.616656     -4.029632      0.873682
  H      -8.880716     -2.252412      1.917256
  H      -7.292548     -1.631842      1.461394
  H      -6.191245     -2.620193      3.281708
  H      -7.746831     -2.256102      3.998119
  H      -2.874348     -1.015880      9.198666
  H      -2.544583      0.153351      7.899680
  H      -1.185430     -0.648847      8.747275
  H      -1.785087     -1.596879      6.525519
  H      -2.299471     -3.372123      8.790012
  H      -0.701312     -3.043163      8.124170
  H      -1.987102     -3.781538      5.830147
  H      -1.051208     -4.891229      6.810847
  H      -1.892307     -6.809119      7.604516
  H      -3.618872     -7.142257      7.777826
  H      -2.597405     -6.866471      9.959061
  H      -1.903419     -5.314838      9.532817
  H      -4.512427     -5.794961     10.700890
  H      -3.835226     -4.241777     10.221250
  H      -5.952586     -4.534344      9.033519
  H      -5.477130     -6.123401      8.445729
  H      -4.205601     -3.426542      7.744774
  H      -5.188807     -4.403758      6.678473
  N      -4.491222     -3.083304      4.813259
  N      -4.685601     -2.002727      5.391088
  H      -4.017546     -1.874686      6.192013
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.102791939418
  N      -2.963857     -4.014015      2.512414
  C      -2.665910     -5.033053      1.505928
  C      -2.624236     -6.414646      2.129432
  N      -3.824179     -6.624627      2.961693
  C      -5.041252     -6.920474      2.181808
  C      -6.253315     -6.479071      2.973037
  N      -6.108863     -5.081600      3.374193
  Mo     -4.230611     -4.630866      3.972828
  N      -3.508143     -5.710814      5.547498
  C      -2.834014     -6.964639      5.175201
  C      -3.590900     -7.616047      4.031096
  H      -2.829665     -7.704978      6.008537
  H      -1.754075     -6.802883      4.898109
  H      -4.576706     -7.946178      4.400038
  H      -3.053602     -8.502482      3.637866
  H      -7.125425     -6.629029      2.343627
  H      -6.401274     -7.139199      3.834038
  H      -4.996164     -6.341887      1.251610
  H      -5.082130     -7.994776      1.925554
  H      -1.686214     -4.867625      1.032708
  H      -3.408270     -5.020505      0.680101
  H      -1.748896     -6.485213      2.791597
  H      -2.538490     -7.203254      1.358543
  C       0.794028     -0.337068      2.908604
  N      -0.609056      0.016553      2.809854
  C      -1.452302     -0.681938      3.783650
  C      -1.674700     -2.179276      3.501796
  C      -2.457349     -2.618118      2.228808
  C      -1.488020     -2.502560      1.019486
  C      -2.099076     -2.609903     -0.390490
  C      -3.327606     -1.710496     -0.549293
  C      -4.308125     -1.940694      0.599230
  C      -3.639311     -1.666181      1.945845
  C      -9.883339     -6.543233      5.933747
  N      -8.501616     -6.801944      5.508824
  C      -7.547392     -5.752709      5.913953
  C      -7.683165     -4.406487      5.192681
  C      -7.390569     -4.357837      3.668125
  C      -8.610583     -4.933447      2.904358
  C      -8.542981     -4.833959      1.367694
  C      -7.676622     -3.667295      0.901995
  C      -7.838258     -2.508571      1.875764
  C      -7.275007     -2.857574      3.261571
  C      -2.163699     -0.781422      8.352961
  N      -2.289353     -1.845754      7.371291
  C      -1.745263     -3.126302      7.860160
  C      -1.945420     -4.255910      6.819677
  C      -3.198032     -5.193636      6.931456
  C      -2.864366     -6.363063      7.895516
  C      -2.792586     -5.955341      9.371976
  C      -4.087141     -5.250471      9.863177
  C      -5.094179     -5.120196      8.723897
  C      -4.457939     -4.459416      7.497613
  H       1.190496     -0.278597      3.944311
  H       1.385132      0.324602      2.263320
  H       0.949014     -1.357343      2.555066
  H      -0.714806      1.016918      2.950265
  H      -1.014619     -0.604930      4.824700
  H      -2.428198     -0.161858      3.821206
  H      -0.710533     -2.722765      3.507696
  H      -2.239083     -2.564408      4.358288
  H      -0.645531     -3.207132      1.145253
  H      -1.054035     -1.494297      1.120801
  H      -1.333483     -2.335580     -1.132829
  H      -2.389801     -3.643353     -0.622994
  H      -3.807417     -1.888955     -1.529527
  H      -3.014822     -0.652507     -0.537621
  H      -5.185318     -1.293549      0.481627
  H      -4.676276     -2.973421      0.576318
  H      -4.350530     -1.725244      2.778555
  H      -3.259510     -0.632744      1.922961
  H      -9.967145     -6.274789      7.001310
  H     -10.315299     -5.703772      5.353347
  H     -10.509670     -7.444663      5.746905
  H      -8.192019     -7.693777      5.914269
  H      -7.635732     -5.543144      6.998355
  H      -6.520953     -6.139075      5.748881
  H      -6.980913     -3.712154      5.671176
  H      -8.691493     -3.981770      5.369554
  H      -8.812097     -5.960067      3.238478
  H      -9.463891     -4.336104      3.257712
  H      -9.558751     -4.701732      0.984316
  H      -8.180963     -5.763443      0.926821
  H      -7.943450     -3.376329     -0.125517
  H      -6.624757     -3.969165      0.889627
  H      -8.907868     -2.262494      1.945269
  H      -7.340348     -1.604008      1.504834
  H      -6.214328     -2.581418      3.310903
  H      -7.779224     -2.243198      4.024960
  H      -2.819783     -0.995229      9.205694
  H      -2.492752      0.166047      7.899436
  H      -1.138785     -0.657119      8.746593
  H      -1.776247     -1.590726      6.518445
  H      -2.265040     -3.345829      8.808864
  H      -0.660059     -3.027583      8.121181
  H      -2.001482     -3.785865      5.824541
  H      -1.038458     -4.895541      6.797086
  H      -1.903568     -6.828999      7.608436
  H      -3.641405     -7.145354      7.787986
  H      -2.605453     -6.864522      9.962862
  H      -1.914632     -5.310394      9.532558
  H      -4.534524     -5.798611     10.708684
  H      -3.850498     -4.238683     10.243736
  H      -5.962479     -4.521471      9.050977
  H      -5.495124     -6.115350      8.457789
  H      -4.209191     -3.416221      7.752340
  H      -5.194029     -4.404080      6.691941
  N      -4.467776     -3.074234      4.829422
  N      -4.595293     -1.973899      5.404921
  H      -3.925417     -1.892085      6.213865
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105362728845
  N      -2.968163     -4.017424      2.509759
  C      -2.662868     -5.033517      1.498739
  C      -2.611944     -6.412898      2.119405
  N      -3.810410     -6.631022      2.949899
  C      -5.022920     -6.933687      2.161424
  C      -6.248084     -6.500428      2.945652
  N      -6.104584     -5.098706      3.358808
  Mo     -4.234063     -4.641064      3.962569
  N      -3.509534     -5.710223      5.541012
  C      -2.827529     -6.954040      5.165814
  C      -3.572225     -7.614873      4.022320
  H      -2.809935     -7.684004      5.991525
  H      -1.763333     -6.783474      4.886772
  H      -4.551344     -7.952437      4.388913
  H      -3.025925     -8.492733      3.631295
  H      -7.122718     -6.650154      2.299209
  H      -6.407040     -7.173758      3.811013
  H      -4.971251     -6.353525      1.229058
  H      -5.060783     -8.007703      1.901482
  H      -1.686205     -4.863671      1.027759
  H      -3.402498     -5.026220      0.674734
  H      -1.738753     -6.475005      2.782808
  H      -2.518158     -7.200053      1.347383
  C       0.799061     -0.327212      2.923528
  N      -0.614195      0.013451      2.829054
  C      -1.451117     -0.701663      3.793579
  C      -1.680341     -2.189389      3.502282
  C      -2.464671     -2.619822      2.232599
  C      -1.494427     -2.498176      1.025592
  C      -2.102352     -2.602976     -0.379793
  C      -3.335017     -1.709843     -0.532696
  C      -4.319954     -1.950035      0.611968
  C      -3.652778     -1.673520      1.957333
  C      -9.862534     -6.453118      5.992171
  N      -8.510720     -6.758097      5.542989
  C      -7.530746     -5.736764      5.920994
  C      -7.658431     -4.404351      5.185371
  C      -7.383453     -4.371495      3.654044
  C      -8.614468     -4.941306      2.902293
  C      -8.563255     -4.843699      1.361089
  C      -7.678998     -3.684795      0.887930
  C      -7.822843     -2.517304      1.860436
  C      -7.255299     -2.874113      3.243775
  C      -2.203751     -0.782417      8.352472
  N      -2.311305     -1.860883      7.369996
  C      -1.774200     -3.138155      7.861991
  C      -1.952819     -4.257242      6.825113
  C      -3.198321     -5.196590      6.925464
  C      -2.858058     -6.363101      7.888889
  C      -2.784735     -5.959505      9.366264
  C      -4.077952     -5.259560      9.851927
  C      -5.088369     -5.130514      8.710579
  C      -4.457096     -4.466846      7.486434
  H       1.198756     -0.267265      3.958651
  H       1.384445      0.346450      2.283561
  H       0.965922     -1.351587      2.563755
  H      -0.728071      1.015002      2.979335
  H      -1.006769     -0.641227      4.819459
  H      -2.422978     -0.188190      3.848814
  H      -0.718931     -2.732710      3.502088
  H      -2.243645     -2.576628      4.358381
  H      -0.653240     -3.200043      1.146504
  H      -1.061575     -1.491655      1.131169
  H      -1.334668     -2.322987     -1.120224
  H      -2.389840     -3.637644     -0.614417
  H      -3.812729     -1.886699     -1.509406
  H      -3.026175     -0.650240     -0.516232
  H      -5.205610     -1.306702      0.495722
  H      -4.683997     -2.990561      0.585529
  H      -4.370030     -1.738717      2.785333
  H      -3.276267     -0.636896      1.940368
  H      -9.920771     -6.165432      7.064670
  H     -10.275336     -5.622290      5.403440
  H     -10.509036     -7.325461      5.830985
  H      -8.221844     -7.643450      5.957869
  H      -7.587336     -5.514029      7.010318
  H      -6.525235     -6.143712      5.737883
  H      -6.937567     -3.717276      5.654845
  H      -8.653697     -3.964034      5.369301
  H      -8.823884     -5.965212      3.238725
  H      -9.461930     -4.335043      3.263991
  H      -9.591005     -4.692627      0.989529
  H      -8.217428     -5.787875      0.909135
  H      -7.946312     -3.390029     -0.137921
  H      -6.625592     -4.002865      0.869850
  H      -8.891929     -2.255010      1.938285
  H      -7.314552     -1.618881      1.481714
  H      -6.193992     -2.612736      3.283912
  H      -7.745923     -2.254438      4.009787
  H      -2.870251     -0.997189      9.201294
  H      -2.528576      0.166535      7.900929
  H      -1.176939     -0.648950      8.750900
  H      -1.787461     -1.598146      6.529249
  H      -2.302327     -3.366844      8.799312
  H      -0.701315     -3.040474      8.132716
  H      -1.990713     -3.783826      5.834919
  H      -1.052071     -4.892627      6.818069
  H      -1.897613     -6.817671      7.603631
  H      -3.626947     -7.145566      7.778585
  H      -2.594517     -6.867392      9.959089
  H      -1.908834     -5.313661      9.527932
  H      -4.520503     -5.808212     10.696770
  H      -3.843869     -4.250874     10.229772
  H      -5.957376     -4.537054      9.034340
  H      -5.482860     -6.125035      8.444643
  H      -4.211021     -3.427477      7.743630
  H      -5.192815     -4.408286      6.679712
  N      -4.484843     -3.085108      4.817178
  N      -4.650854     -1.998054      5.397303
  H      -3.981543     -1.889857      6.201642
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.104257280386
  N      -2.975672     -4.012147      2.528379
  C      -2.663380     -5.027546      1.517567
  C      -2.623004     -6.412843      2.140574
  N      -3.829603     -6.627350      2.958701
  C      -5.037122     -6.920541      2.160432
  C      -6.267109     -6.485571      2.932266
  N      -6.118544     -5.086764      3.363525
  Mo     -4.248877     -4.638688      3.973864
  N      -3.519997     -5.709890      5.547262
  C      -2.853530     -6.958595      5.167053
  C      -3.605083     -7.616072      4.029180
  H      -2.831684     -7.680798      5.980475
  H      -1.802898     -6.796787      4.883434
  H      -4.588421     -7.939985      4.393602
  H      -3.068287     -8.502753      3.639020
  H      -7.131865     -6.618590      2.268646
  H      -6.447741     -7.170181      3.784785
  H      -4.975978     -6.336842      1.232443
  H      -5.079191     -7.994806      1.895959
  H      -1.674281     -4.855059      1.059084
  H      -3.396967     -5.016570      0.678889
  H      -1.753808     -6.479018      2.813926
  H      -2.526039     -7.201464      1.370655
  C       0.821921     -0.332390      2.912182
  N      -0.597358      0.008484      2.815583
  C      -1.433495     -0.703422      3.784072
  C      -1.686043     -2.185320      3.506486
  C      -2.471499     -2.613521      2.243032
  C      -1.500431     -2.494189      1.037492
  C      -2.108449     -2.606443     -0.366829
  C      -3.340566     -1.708712     -0.525911
  C      -4.324553     -1.941719      0.617998
  C      -3.655061     -1.663041      1.963358
  C      -9.868090     -6.514940      5.966894
  N      -8.493656     -6.778653      5.514361
  C      -7.531418     -5.728359      5.907235
  C      -7.680502     -4.390607      5.178908
  C      -7.398239     -4.360561      3.654536
  C      -8.627125     -4.934459      2.904239
  C      -8.569195     -4.847628      1.370727
  C      -7.649419     -3.708658      0.888931
  C      -7.798872     -2.520556      1.835825
  C      -7.262499     -2.866783      3.241431
  C      -2.204907     -0.807538      8.356622
  N      -2.294637     -1.861622      7.364166
  C      -1.758944     -3.136169      7.848559
  C      -1.946363     -4.248498      6.811882
  C      -3.192013     -5.190220      6.929568
  C      -2.841068     -6.352550      7.892176
  C      -2.764690     -5.952888      9.371709
  C      -4.050059     -5.241223      9.864678
  C      -5.070781     -5.126358      8.731743
  C      -4.449380     -4.462104      7.501812
  H       1.228453     -0.255871      3.945478
  H       1.405752      0.336398      2.262689
  H       0.989291     -1.370103      2.567448
  H      -0.708827      1.017334      2.958976
  H      -0.982598     -0.648373      4.797054
  H      -2.395314     -0.185249      3.846963
  H      -0.736476     -2.742327      3.511255
  H      -2.256646     -2.557579      4.364554
  H      -0.655562     -3.194337      1.161715
  H      -1.068567     -1.483543      1.141039
  H      -1.339447     -2.331846     -1.106362
  H      -2.397267     -3.646107     -0.595830
  H      -3.821403     -1.889803     -1.501619
  H      -3.029930     -0.644864     -0.514348
  H      -5.210982     -1.295035      0.495946
  H      -4.690661     -2.985708      0.596265
  H      -4.372924     -1.721405      2.787391
  H      -3.274618     -0.625832      1.943714
  H      -9.939236     -6.254263      7.043539
  H     -10.306541     -5.675390      5.402146
  H     -10.494522     -7.404020      5.781858
  H      -8.179074     -7.667452      5.918308
  H      -7.597230     -5.510010      6.996016
  H      -6.510169     -6.114818      5.722726
  H      -6.970677     -3.688395      5.650927
  H      -8.682868     -3.966208      5.358689
  H      -8.839603     -5.956161      3.244027
  H      -9.471862     -4.326723      3.255127
  H      -9.592000     -4.674457      0.997836
  H      -8.248444     -5.804478      0.933933
  H      -7.889751     -3.423485     -0.150960
  H      -6.596375     -4.047079      0.898964
  H      -8.871805     -2.243165      1.888177
  H      -7.269634     -1.631942      1.448487
  H      -6.197470     -2.602553      3.310561
  H      -7.774407     -2.245772      3.995492
  H      -2.865800     -1.043925      9.205837
  H      -2.533485      0.134887      7.906997
  H      -1.185633     -0.667118      8.763914
  H      -1.774183     -1.579960      6.530200
  H      -2.280422     -3.368755      8.789185
  H      -0.685919     -3.040632      8.109839
  H      -1.994479     -3.774012      5.823425
  H      -1.046338     -4.883016      6.790902
  H      -1.880505     -6.800497      7.602436
  H      -3.604184     -7.138712      7.784447
  H      -2.586815     -6.866843      9.956033
  H      -1.881828     -5.318032      9.537614
  H      -4.486184     -5.773935     10.725607
  H      -3.808136     -4.224199     10.224713
  H      -5.941608     -4.536320      9.062216
  H      -5.460436     -6.125765      8.470343
  H      -4.203696     -3.422602      7.759048
  H      -5.192063     -4.404825      6.698780
  N      -4.488643     -3.072292      4.823978
  N      -4.690266     -1.994140      5.400152
  H      -4.018942     -1.853308      6.190305
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105384892408
  N      -2.968521     -4.013383      2.516612
  C      -2.647781     -5.030215      1.509779
  C      -2.602604     -6.409561      2.135456
  N      -3.813936     -6.626571      2.949826
  C      -5.018278     -6.920718      2.144266
  C      -6.250788     -6.489713      2.915053
  N      -6.107132     -5.093750      3.348831
  Mo     -4.240297     -4.640918      3.964150
  N      -3.520747     -5.711578      5.543495
  C      -2.852807     -6.965631      5.173264
  C      -3.596786     -7.616787      4.023894
  H      -2.849819     -7.696466      5.996806
  H      -1.784705     -6.809655      4.902725
  H      -4.585993     -7.942216      4.381112
  H      -3.056793     -8.502646      3.637432
  H      -7.113756     -6.625524      2.252458
  H      -6.429076     -7.172766      3.766870
  H      -4.953716     -6.335668      1.215808
  H      -5.057358     -7.993932      1.877957
  H      -1.661874     -4.856914      1.051281
  H      -3.378082     -5.026202      0.672589
  H      -1.737054     -6.469063      2.812926
  H      -2.497485     -7.198821      1.366242
  C       0.818402     -0.341327      2.921332
  N      -0.595544      0.007378      2.825104
  C      -1.437366     -0.702393      3.789956
  C      -1.683092     -2.187664      3.506070
  C      -2.466956     -2.616007      2.239291
  C      -1.499799     -2.489567      1.030999
  C      -2.112903     -2.600821     -0.370272
  C      -3.346713     -1.710525     -0.521073
  C      -4.326749     -1.950060      0.627584
  C      -3.655369     -1.672595      1.968594
  C      -9.850512     -6.475126      5.998777
  N      -8.499797     -6.768214      5.533842
  C      -7.520205     -5.743789      5.909625
  C      -7.659460     -4.408948      5.180006
  C      -7.387869     -4.371878      3.649591
  C      -8.618749     -4.945270      2.902073
  C      -8.574488     -4.841506      1.362433
  C      -7.674831     -3.695463      0.887541
  C      -7.817431     -2.521354      1.852262
  C      -7.262992     -2.875066      3.242583
  C      -2.204221     -0.792285      8.355336
  N      -2.308337     -1.860556      7.365947
  C      -1.769740     -3.137852      7.850660
  C      -1.958754     -4.251816      6.811514
  C      -3.202180     -5.192251      6.925139
  C      -2.856469     -6.354978      7.890827
  C      -2.779969     -5.952131      9.368469
  C      -4.064774     -5.235769      9.854624
  C      -5.083332     -5.118233      8.719919
  C      -4.458758     -4.459760      7.489852
  H       1.220745     -0.275071      3.955541
  H       1.407951      0.325286      2.276296
  H       0.978632     -1.372770      2.569910
  H      -0.703135      1.012324      2.972844
  H      -0.991688     -0.643991      4.811800
  H      -2.404292     -0.182961      3.845401
  H      -0.729468     -2.742590      3.511963
  H      -2.255574     -2.561217      4.362259
  H      -0.653210     -3.185313      1.150176
  H      -1.071728     -1.479470      1.133479
  H      -1.349101     -2.321261     -1.114651
  H      -2.399593     -3.637747     -0.598579
  H      -3.828116     -1.889825     -1.494472
  H      -3.038608     -0.650221     -0.508778
  H      -5.212285     -1.308460      0.513402
  H      -4.690157     -2.990875      0.605767
  H      -4.370313     -1.738410      2.797826
  H      -3.279222     -0.636219      1.950223
  H      -9.901831     -6.206858      7.076095
  H     -10.271272     -5.635186      5.427431
  H     -10.495964     -7.346926      5.828742
  H      -8.201725     -7.656053      5.940677
  H      -7.567057     -5.526978      6.999970
  H      -6.514121     -6.144834      5.714847
  H      -6.941556     -3.717718      5.650032
  H      -8.656866     -3.976707      5.366759
  H      -8.820289     -5.971359      3.236262
  H      -9.467169     -4.346016      3.269104
  H      -9.599194     -4.671692      0.998478
  H      -8.248227     -5.787506      0.906548
  H      -7.931061     -3.404136     -0.142343
  H      -6.624540     -4.023324      0.879207
  H      -8.885626     -2.251679      1.921572
  H      -7.300319     -1.628863      1.471178
  H      -6.203096     -2.609059      3.296288
  H      -7.766420     -2.259022      4.003355
  H      -2.867036     -1.014932      9.206217
  H      -2.532084      0.154863      7.907685
  H      -1.178193     -0.657624      8.755110
  H      -1.787068     -1.590187      6.526506
  H      -2.291305     -3.368140      8.791636
  H      -0.694936     -3.042681      8.112900
  H      -2.010671     -3.774195      5.824205
  H      -1.058211     -4.887198      6.788698
  H      -1.896950     -6.808719      7.603314
  H      -3.623776     -7.138524      7.784579
  H      -2.604318     -6.865119      9.958598
  H      -1.895129     -5.318813      9.533521
  H      -4.503310     -5.766700     10.713730
  H      -3.821906     -4.220698     10.213115
  H      -5.952083     -4.524474      9.045357
  H      -5.475948     -6.116153      8.461942
  H      -4.210436     -3.419358      7.742619
  H      -5.198745     -4.403130      6.686213
  N      -4.492504     -3.083471      4.815428
  N      -4.677938     -2.001338      5.390612
  H      -4.003043     -1.870300      6.183307
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.104498318127
  N      -2.969529     -4.017974      2.516447
  C      -2.666033     -5.036664      1.508503
  C      -2.617946     -6.414403      2.126731
  N      -3.814948     -6.629093      2.954836
  C      -5.024538     -6.931592      2.167095
  C      -6.254860     -6.494643      2.946096
  N      -6.110423     -5.092756      3.359649
  Mo     -4.239553     -4.637231      3.964979
  N      -3.518272     -5.708299      5.543137
  C      -2.834623     -6.944698      5.164924
  C      -3.574445     -7.608816      4.023019
  H      -2.812546     -7.669319      5.985693
  H      -1.779402     -6.770973      4.885314
  H      -4.546037     -7.948855      4.389523
  H      -3.027348     -8.482127      3.629746
  H      -7.128432     -6.643003      2.294479
  H      -6.420501     -7.167277      3.813576
  H      -4.970561     -6.353724      1.234406
  H      -5.061203     -8.004659      1.908385
  H      -1.692843     -4.871918      1.040288
  H      -3.401672     -5.029043      0.688366
  H      -1.747322     -6.477478      2.787709
  H      -2.524827     -7.202251      1.356002
  C       0.781261     -0.323691      2.934611
  N      -0.626308      0.025270      2.834285
  C      -1.469305     -0.683337      3.797472
  C      -1.688817     -2.177375      3.510127
  C      -2.466650     -2.619249      2.233201
  C      -1.485217     -2.505740      1.033351
  C      -2.077889     -2.618830     -0.384404
  C      -3.318996     -1.727490     -0.555943
  C      -4.314452     -1.963719      0.579878
  C      -3.659515     -1.672677      1.937648
  C      -9.855070     -6.486522      5.985938
  N      -8.493796     -6.774434      5.537005
  C      -7.522184     -5.739730      5.917996
  C      -7.662874     -4.403409      5.186416
  C      -7.389817     -4.365669      3.653687
  C      -8.623181     -4.934166      2.902781
  C      -8.580505     -4.830225      1.359553
  C      -7.689124     -3.672497      0.889005
  C      -7.828839     -2.505768      1.862565
  C      -7.263702     -2.865966      3.247380
  C      -2.168537     -0.773374      8.351203
  N      -2.287791     -1.856816      7.370984
  C      -1.768938     -3.144848      7.863140
  C      -1.956183     -4.261893      6.826664
  C      -3.203779     -5.198253      6.927357
  C      -2.863149     -6.365989      7.888484
  C      -2.784595     -5.963981      9.366139
  C      -4.077347     -5.265412      9.854627
  C      -5.090244     -5.132251      8.715014
  C      -4.460511     -4.467146      7.491118
  H       1.174391     -0.270409      3.971940
  H       1.373667      0.346255      2.298606
  H       0.942879     -1.343831      2.573136
  H      -0.735380      1.024328      2.984064
  H      -1.031494     -0.615975      4.830325
  H      -2.444020     -0.168104      3.842179
  H      -0.721619     -2.717965      3.518584
  H      -2.250551     -2.563240      4.366454
  H      -0.640226     -3.207844      1.167665
  H      -1.056869     -1.496632      1.142219
  H      -1.301262     -2.339672     -1.114618
  H      -2.356751     -3.656468     -0.624767
  H      -3.788358     -1.913863     -1.541353
  H      -3.017465     -0.663373     -0.538564
  H      -5.206882     -1.322137      0.448148
  H      -4.670518     -3.009171      0.552660
  H      -4.385014     -1.733833      2.759398
  H      -3.288890     -0.631424      1.920736
  H      -9.918594     -6.198255      7.059314
  H     -10.281693     -5.659646      5.396838
  H     -10.490156     -7.371563      5.823597
  H      -8.191986     -7.658778      5.949949
  H      -7.580877     -5.519579      7.009055
  H      -6.509432     -6.136677      5.731138
  H      -6.944408     -3.712667      5.655637
  H      -8.661485     -3.968981      5.375183
  H      -8.830103     -5.960523      3.235658
  H      -9.469676     -4.328430      3.271237
  H      -9.614308     -4.668222      0.992477
  H      -8.242906     -5.779183      0.898785
  H      -7.955231     -3.373233     -0.137086
  H      -6.635657     -3.995575      0.871585
  H      -8.898060     -2.239887      1.939003
  H      -7.316579     -1.607568      1.485050
  H      -6.202146     -2.601465      3.292033
  H      -7.758668     -2.249213      4.014739
  H      -2.841912     -0.975912      9.192881
  H      -2.476004      0.186325      7.901467
  H      -1.138148     -0.655879      8.753668
  H      -1.757262     -1.600125      6.536420
  H      -2.303237     -3.367997      8.796347
  H      -0.695394     -3.060706      8.137334
  H      -1.993834     -3.787799      5.837775
  H      -1.058728     -4.901270      6.818279
  H      -1.904097     -6.823828      7.599960
  H      -3.636585     -7.145673      7.779773
  H      -2.592012     -6.872301      9.958375
  H      -1.907770     -5.318337      9.526197
  H      -4.518798     -5.816230     10.697851
  H      -3.842288     -4.258943     10.235177
  H      -5.957866     -4.537281      9.041171
  H      -5.488113     -6.125479      8.447482
  H      -4.211856     -3.428872      7.749133
  H      -5.197567     -4.404562      6.685910
  N      -4.481961     -3.080281      4.823362
  N      -4.629526     -1.986678      5.405200
  H      -3.952221     -1.887511      6.206388
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105330798053
  N      -2.970743     -4.016497      2.506024
  C      -2.662478     -5.034361      1.495990
  C      -2.614058     -6.415022      2.119000
  N      -3.813067     -6.631467      2.950508
  C      -5.027686     -6.932899      2.163255
  C      -6.251981     -6.499113      2.949738
  N      -6.105881     -5.095937      3.364134
  Mo     -4.232443     -4.639831      3.961600
  N      -3.507571     -5.710562      5.539387
  C      -2.826073     -6.954533      5.162795
  C      -3.573487     -7.616501      4.022107
  H      -2.803918     -7.682575      5.986659
  H      -1.765770     -6.782732      4.880108
  H      -4.551976     -7.952823      4.390516
  H      -3.028858     -8.495529      3.630126
  H      -7.128567     -6.647606      2.302558
  H      -6.409710     -7.174320      3.815874
  H      -4.977828     -6.350755      1.230866
  H      -5.066874     -8.007270      1.901973
  H      -1.681410     -4.863513      1.026186
  H      -3.402118     -5.027311      0.667223
  H      -1.740195     -6.478869      2.783449
  H      -2.521432     -7.202607      1.347287
  C       0.793542     -0.310218      2.918207
  N      -0.624455      0.018436      2.827335
  C      -1.453899     -0.705466      3.792264
  C      -1.680043     -2.190379      3.497271
  C      -2.465453     -2.619175      2.229249
  C      -1.495323     -2.499465      1.022503
  C      -2.102779     -2.604592     -0.381979
  C      -3.333266     -1.710837     -0.536322
  C      -4.317843     -1.950282      0.608844
  C      -3.651787     -1.673107      1.953422
  C      -9.861381     -6.455838      6.004463
  N      -8.507515     -6.754506      5.548716
  C      -7.528191     -5.727963      5.923750
  C      -7.659906     -4.397147      5.185995
  C      -7.383553     -4.367785      3.656281
  C      -8.613353     -4.938681      2.904837
  C      -8.558381     -4.846331      1.366048
  C      -7.668416     -3.689062      0.889542
  C      -7.813779     -2.518002      1.855951
  C      -7.252299     -2.872308      3.243482
  C      -2.207345     -0.794526      8.358039
  N      -2.304966     -1.862567      7.368936
  C      -1.772701     -3.139254      7.865801
  C      -1.949540     -4.258667      6.827564
  C      -3.197515     -5.196978      6.925383
  C      -2.862282     -6.363765      7.889000
  C      -2.792995     -5.958983      9.366912
  C      -4.089084     -5.267364      9.850382
  C      -5.093583     -5.132069      8.704391
  C      -4.455956     -4.466271      7.484799
  H       1.196839     -0.246983      3.952407
  H       1.371409      0.370462      2.278098
  H       0.968106     -1.334524      2.557184
  H      -0.745584      1.019802      2.979144
  H      -1.004455     -0.648113      4.811484
  H      -2.425877     -0.198559      3.855863
  H      -0.717469     -2.728788      3.492004
  H      -2.241051     -2.581711      4.353153
  H      -0.656898     -3.202235      1.144760
  H      -1.060840     -1.493735      1.125935
  H      -1.334795     -2.325411     -1.122342
  H      -2.391804     -3.639136     -0.615010
  H      -3.811167     -1.888626     -1.512122
  H      -3.023027     -0.651564     -0.521935
  H      -5.201927     -1.307570      0.492159
  H      -4.681999     -2.990097      0.583366
  H      -4.368989     -1.738746      2.780858
  H      -3.275039     -0.636874      1.935415
  H      -9.916410     -6.169631      7.077567
  H     -10.282118     -5.625381      5.419854
  H     -10.504842     -7.331477      5.844126
  H      -8.212243     -7.640132      5.961373
  H      -7.583065     -5.503095      7.012851
  H      -6.520857     -6.132581      5.739762
  H      -6.940490     -3.706972      5.653750
  H      -8.655284     -3.959397      5.368894
  H      -8.825346     -5.961148      3.242957
  H      -9.459990     -4.331253      3.262518
  H      -9.586680     -4.695693      0.993576
  H      -8.213483     -5.793332      0.919425
  H      -7.931755     -3.395439     -0.138833
  H      -6.613942     -4.010330      0.875487
  H      -8.884178     -2.252638      1.928858
  H      -7.300731     -1.621649      1.474791
  H      -6.189517     -2.612376      3.288254
  H      -7.745427     -2.251197      4.006871
  H      -2.881548     -1.016239      9.200738
  H      -2.530089      0.152222      7.903486
  H      -1.186577     -0.664282      8.769295
  H      -1.774697     -1.597245      6.531738
  H      -2.306900     -3.366660      8.800721
  H      -0.699687     -3.044545      8.143892
  H      -1.985170     -3.785142      5.836331
  H      -1.049169     -4.895005      6.821435
  H      -1.902117     -6.819912      7.605446
  H      -3.632769     -7.145166      7.777087
  H      -2.598722     -6.863870      9.960061
  H      -1.922723     -5.308140      9.529700
  H      -4.534296     -5.823819     10.687778
  H      -3.858813     -4.262395     10.237770
  H      -5.961473     -4.537460      9.027394
  H      -5.490856     -6.124175      8.433128
  H      -4.208459     -3.428865      7.746847
  H      -5.188038     -4.404224      6.675521
  N      -4.478178     -3.081258      4.817886
  N      -4.635693     -1.990278      5.397905
  H      -3.960365     -1.885751      6.202243
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.104500463272
  N      -2.964648     -4.013433      2.522052
  C      -2.660713     -5.024339      1.505594
  C      -2.612064     -6.407176      2.125305
  N      -3.817233     -6.626773      2.946551
  C      -5.024568     -6.924346      2.149659
  C      -6.247802     -6.491935      2.926833
  N      -6.106941     -5.095340      3.349094
  Mo     -4.241817     -4.642778      3.965508
  N      -3.516790     -5.713338      5.541928
  C      -2.846612     -6.964713      5.167560
  C      -3.595846     -7.616807      4.021269
  H      -2.837087     -7.696918      5.990610
  H      -1.778714     -6.806272      4.891627
  H      -4.586085     -7.941549      4.382648
  H      -3.057188     -8.503639      3.633764
  H      -7.110171     -6.635395      2.278209
  H      -6.414506     -7.165495      3.778922
  H      -4.967973     -6.344556      1.220579
  H      -5.064492     -7.999033      1.888869
  H      -1.679931     -4.850453      1.039284
  H      -3.399112     -5.014723      0.676057
  H      -1.740604     -6.468986      2.796064
  H      -2.515057     -7.194644      1.353060
  C       0.846149     -0.366901      2.938778
  N      -0.567606     -0.012175      2.828292
  C      -1.417710     -0.713844      3.790903
  C      -1.672860     -2.196885      3.507074
  C      -2.460801     -2.616237      2.243115
  C      -1.494240     -2.486196      1.034602
  C      -2.112836     -2.586673     -0.365229
  C      -3.347503     -1.687762     -0.507962
  C      -4.326026     -1.932910      0.639337
  C      -3.646498     -1.665148      1.979177
  C      -9.846082     -6.468801      5.995423
  N      -8.489465     -6.760232      5.547781
  C      -7.516494     -5.727635      5.920051
  C      -7.659800     -4.398093      5.179852
  C      -7.389399     -4.372105      3.649449
  C      -8.620504     -4.951498      2.906626
  C      -8.574789     -4.856257      1.366534
  C      -7.687884     -3.707118      0.883423
  C      -7.832728     -2.530385      1.846921
  C      -7.266255     -2.877308      3.234015
  C      -2.236279     -0.768573      8.328777
  N      -2.326770     -1.857145      7.354906
  C      -1.780766     -3.131573      7.839666
  C      -1.957697     -4.249311      6.809882
  C      -3.196933     -5.196194      6.922715
  C      -2.842770     -6.360413      7.886590
  C      -2.771090     -5.962724      9.364679
  C      -4.059902     -5.244833      9.850583
  C      -5.080793     -5.134128      8.718412
  C      -4.458946     -4.469630      7.489306
  H       1.241711     -0.292171      3.977133
  H       1.442732      0.291132      2.292005
  H       1.007219     -1.403814      2.596179
  H      -0.673882      0.996002      2.971406
  H      -0.976195     -0.657684      4.816925
  H      -2.381353     -0.185996      3.841130
  H      -0.724405     -2.759104      3.509957
  H      -2.243739     -2.569628      4.363775
  H      -0.646744     -3.187053      1.147142
  H      -1.060419     -1.476007      1.144538
  H      -1.347944     -2.306176     -1.108170
  H      -2.404939     -3.624576     -0.599664
  H      -3.833978     -1.858284     -1.481463
  H      -3.035771     -0.624613     -0.487458
  H      -5.214550     -1.287707      0.529899
  H      -4.689488     -2.977364      0.611663
  H      -4.359222     -1.731599      2.808447
  H      -3.266144     -0.628203      1.965923
  H      -9.910207     -6.192161      7.068917
  H     -10.264939     -5.635865      5.410875
  H     -10.485920     -7.346773      5.828324
  H      -8.190574     -7.642009      5.969977
  H      -7.566581     -5.503461      7.007286
  H      -6.507245     -6.125203      5.730673
  H      -6.942529     -3.700580      5.645072
  H      -8.658956     -3.966054      5.363238
  H      -8.819709     -5.976268      3.247033
  H      -9.470202     -4.352084      3.269022
  H      -9.595829     -4.700315      1.001087
  H      -8.238943     -5.797719      0.918538
  H      -7.951412     -3.422274     -0.146085
  H      -6.637401     -4.026419      0.868954
  H      -8.901457     -2.267458      1.923407
  H      -7.324996     -1.635383      1.460400
  H      -6.206173     -2.613110      3.277948
  H      -7.761843     -2.254984      3.994850
  H      -2.891188     -0.990446      9.181502
  H      -2.571854      0.175175      7.880137
  H      -1.210420     -0.607918      8.718826
  H      -1.808789     -1.582489      6.518177
  H      -2.299806     -3.364638      8.779196
  H      -0.711376     -3.024037      8.096825
  H      -1.999964     -3.778540      5.822897
  H      -1.057515     -4.880643      6.800416
  H      -1.879135     -6.806274      7.601673
  H      -3.603017     -7.149175      7.777004
  H      -2.597161     -6.881328      9.952642
  H      -1.883699     -5.329445      9.533539
  H      -4.497529     -5.772414     10.714809
  H      -3.819064     -4.224331     10.202582
  H      -5.955311     -4.544136      9.043632
  H      -5.466914     -6.136199      8.459809
  H      -4.214847     -3.427221      7.742699
  H      -5.200783     -4.411659      6.686845
  N      -4.495804     -3.083413      4.808688
  N      -4.721311     -2.018518      5.385981
  H      -4.056686     -1.864183      6.175850
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105300556253
  N      -2.970869     -4.012089      2.519191
  C      -2.658705     -5.027798      1.509908
  C      -2.605029     -6.405765      2.132279
  N      -3.811316     -6.625681      2.951034
  C      -5.016065     -6.924571      2.148323
  C      -6.250925     -6.494405      2.918330
  N      -6.107867     -5.096737      3.350759
  Mo     -4.242403     -4.640158      3.965791
  N      -3.519640     -5.708666      5.544118
  C      -2.845741     -6.957755      5.171588
  C      -3.587066     -7.613474      4.023844
  H      -2.836229     -7.687096      5.993914
  H      -1.781104     -6.795875      4.898625
  H      -4.572184     -7.944372      4.382677
  H      -3.043118     -8.495503      3.635946
  H      -7.115646     -6.631688      2.252610
  H      -6.431507     -7.178791      3.773699
  H      -4.952947     -6.341877      1.217666
  H      -5.052901     -7.998175      1.884461
  H      -1.681708     -4.854733      1.043839
  H      -3.394186     -5.024731      0.683995
  H      -1.737394     -6.461843      2.803808
  H      -2.501294     -7.194720      1.362873
  C       0.820061     -0.352755      2.923303
  N      -0.588306      0.007280      2.832577
  C      -1.433271     -0.699817      3.796531
  C      -1.681632     -2.187307      3.510629
  C      -2.467184     -2.615236      2.240690
  C      -1.500297     -2.493812      1.031030
  C      -2.113013     -2.601384     -0.372663
  C      -3.340286     -1.703746     -0.523954
  C      -4.323007     -1.938406      0.623370
  C      -3.652858     -1.665969      1.968131
  C      -9.851698     -6.481924      5.999014
  N      -8.498687     -6.774335      5.537276
  C      -7.520020     -5.746200      5.911015
  C      -7.661049     -4.410698      5.181014
  C      -7.389521     -4.374618      3.649892
  C      -8.621023     -4.948425      2.902172
  C      -8.579581     -4.844574      1.360921
  C      -7.680289     -3.696445      0.886378
  C      -7.821537     -2.522295      1.852250
  C      -7.263729     -2.876847      3.241791
  C      -2.200811     -0.796135      8.351045
  N      -2.305339     -1.860227      7.361226
  C      -1.766083     -3.134058      7.848358
  C      -1.957221     -4.249500      6.812014
  C      -3.202022     -5.189211      6.925753
  C      -2.856993     -6.351851      7.891058
  C      -2.785172     -5.951956      9.369401
  C      -4.069377     -5.231601      9.853556
  C      -5.086029     -5.117720      8.717627
  C      -4.459936     -4.458013      7.488891
  H       1.223959     -0.295908      3.955280
  H       1.413662      0.310826      2.279443
  H       0.969697     -1.381004      2.567660
  H      -0.687477      1.010692      2.984162
  H      -0.988057     -0.642736      4.822020
  H      -2.399758     -0.175361      3.850075
  H      -0.728013     -2.745783      3.517934
  H      -2.253926     -2.560425      4.367227
  H      -0.657207     -3.193845      1.150158
  H      -1.067846     -1.486864      1.134455
  H      -1.348103     -2.327553     -1.117192
  H      -2.405656     -3.634888     -0.602096
  H      -3.820516     -1.879009     -1.499456
  H      -3.026898     -0.646876     -0.508697
  H      -5.205901     -1.291378      0.508454
  H      -4.690772     -2.976948      0.598023
  H      -4.369379     -1.728800      2.796802
  H      -3.273318     -0.631261      1.952763
  H      -9.906024     -6.210524      7.075201
  H     -10.273026     -5.644273      5.424750
  H     -10.495715     -7.356516      5.829702
  H      -8.199557     -7.659913      5.948456
  H      -7.566434     -5.528385      7.001535
  H      -6.512736     -6.146286      5.714647
  H      -6.943201     -3.718916      5.650290
  H      -8.658982     -3.977839      5.368809
  H      -8.821853     -5.975331      3.236360
  H      -9.469625     -4.348222      3.270052
  H      -9.607214     -4.674313      0.996540
  H      -8.252543     -5.793102      0.903532
  H      -7.938038     -3.403793     -0.143676
  H      -6.629255     -4.025074      0.877089
  H      -8.890322     -2.253806      1.923557
  H      -7.306229     -1.628111      1.470794
  H      -6.203020     -2.611974      3.292020
  H      -7.763700     -2.259649      4.004630
  H      -2.862448     -1.017387      9.205307
  H      -2.528122      0.147879      7.900656
  H      -1.175614     -0.662000      8.752376
  H      -1.785109     -1.590152      6.519342
  H      -2.284630     -3.361258      8.792658
  H      -0.690274     -3.038183      8.106500
  H      -2.007009     -3.775291      5.822999
  H      -1.056818     -4.885571      6.792130
  H      -1.896638     -6.803691      7.605637
  H      -3.622133     -7.136018      7.781361
  H      -2.615308     -6.867419      9.957015
  H      -1.898390     -5.322500      9.539524
  H      -4.509489     -5.757688     10.716106
  H      -3.825236     -4.213710     10.207743
  H      -5.956555     -4.525822      9.041851
  H      -5.475906     -6.116633      8.458386
  H      -4.213300     -3.417785      7.742649
  H      -5.198252     -4.401136      6.683795
  N      -4.497314     -3.082317      4.816131
  N      -4.688278     -2.001914      5.392239
  H      -4.013868     -1.868097      6.182054
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.104423920169
  N      -2.969156     -4.017608      2.502498
  C      -2.645199     -5.038298      1.498612
  C      -2.610275     -6.420084      2.129400
  N      -3.817814     -6.631017      2.952214
  C      -5.028492     -6.928760      2.160040
  C      -6.256425     -6.489772      2.939786
  N      -6.110390     -5.089069      3.354767
  Mo     -4.236066     -4.638464      3.956547
  N      -3.519599     -5.711335      5.538239
  C      -2.841344     -6.955629      5.164705
  C      -3.585574     -7.615708      4.022964
  H      -2.824366     -7.681696      5.987520
  H      -1.782589     -6.786917      4.886019
  H      -4.563273     -7.948663      4.388123
  H      -3.042888     -8.495260      3.631785
  H      -7.129163     -6.634005      2.289787
  H      -6.419770     -7.162332      3.803222
  H      -4.973123     -6.347961      1.228689
  H      -5.067465     -8.002177      1.899897
  H      -1.648529     -4.868545      1.041459
  H      -3.376450     -5.029988      0.651730
  H      -1.741221     -6.486748      2.804091
  H      -2.512313     -7.209359      1.360479
  C       0.789331     -0.309821      2.920254
  N      -0.631319      0.016628      2.823369
  C      -1.461370     -0.705176      3.789550
  C      -1.687786     -2.187665      3.497077
  C      -2.468562     -2.618009      2.229258
  C      -1.493184     -2.490959      1.027987
  C      -2.095166     -2.603169     -0.378718
  C      -3.339345     -1.719719     -0.538002
  C      -4.325425     -1.967127      0.604668
  C      -3.662700     -1.680043      1.951184
  C      -9.850027     -6.471149      5.999954
  N      -8.494683     -6.762768      5.539283
  C      -7.520212     -5.731094      5.914717
  C      -7.660897     -4.399808      5.180540
  C      -7.387613     -4.365019      3.650711
  C      -8.616012     -4.939526      2.901903
  C      -8.564720     -4.842358      1.364125
  C      -7.675832     -3.685760      0.888125
  C      -7.824032     -2.516870      1.853531
  C      -7.264601     -2.868865      3.241057
  C      -2.180345     -0.785984      8.377075
  N      -2.293274     -1.858194      7.382308
  C      -1.774996     -3.150518      7.872028
  C      -1.959193     -4.263164      6.825134
  C      -3.207379     -5.197083      6.923157
  C      -2.873297     -6.362814      7.887690
  C      -2.790865     -5.954124      9.365977
  C      -4.079719     -5.257802      9.851505
  C      -5.092243     -5.120443      8.709440
  C      -4.459947     -4.460844      7.485129
  H       1.191907     -0.239171      3.958033
  H       1.366472      0.369875      2.278007
  H       0.967966     -1.338681      2.564232
  H      -0.754944      1.019817      2.971522
  H      -1.013318     -0.647795      4.805999
  H      -2.430759     -0.199671      3.853245
  H      -0.725795     -2.724759      3.493995
  H      -2.252066     -2.577817      4.350756
  H      -0.646690     -3.187155      1.154383
  H      -1.068070     -1.479342      1.133482
  H      -1.324345     -2.315596     -1.114133
  H      -2.372762     -3.643667     -0.614258
  H      -3.815946     -1.905958     -1.515043
  H      -3.039460     -0.653410     -0.524967
  H      -5.216612     -1.331594      0.484690
  H      -4.681043     -3.012513      0.580026
  H      -4.381918     -1.751203      2.776344
  H      -3.293185     -0.638936      1.932570
  H      -9.902790     -6.185927      7.075226
  H     -10.278207     -5.641319      5.419123
  H     -10.489440     -7.349414      5.838321
  H      -8.191929     -7.647248      5.949092
  H      -7.574428     -5.508305      7.004777
  H      -6.510247     -6.129528      5.727900
  H      -6.944482     -3.707601      5.648065
  H      -8.658073     -3.968903      5.365996
  H      -8.822469     -5.962990      3.237723
  H      -9.464106     -4.338054      3.263587
  H      -9.593033     -4.689551      0.996156
  H      -8.222937     -5.786370      0.913664
  H      -7.938418     -3.392822     -0.139426
  H      -6.621344     -4.004951      0.875328
  H      -8.893964     -2.253868      1.925087
  H      -7.312292     -1.621104      1.472771
  H      -6.203285     -2.601836      3.290385
  H      -7.765825     -2.252733      4.003124
  H      -2.865773     -1.001416      9.206199
  H      -2.487508      0.180139      7.933232
  H      -1.152849     -0.680487      8.789084
  H      -1.753740     -1.596778      6.556336
  H      -2.316351     -3.380598      8.799435
  H      -0.701237     -3.069709      8.158511
  H      -2.001473     -3.780030      5.837714
  H      -1.061406     -4.903966      6.808549
  H      -1.916725     -6.826437      7.597720
  H      -3.652435     -7.139483      7.782989
  H      -2.597702     -6.855934      9.962516
  H      -1.917047     -5.307724      9.522978
  H      -4.519316     -5.809615     10.690947
  H      -3.843554     -4.256866     10.233700
  H      -5.954691     -4.522766      9.033868
  H      -5.495497     -6.109495      8.443488
  H      -4.205791     -3.424679      7.744307
  H      -5.196229     -4.398061      6.678854
  N      -4.474492     -3.081770      4.820041
  N      -4.589012     -1.974673      5.393675
  H      -3.897866     -1.885040      6.194816
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105428603704
  N      -2.969410     -4.014962      2.511396
  C      -2.660493     -5.032694      1.502106
  C      -2.612249     -6.412458      2.123349
  N      -3.813487     -6.629257      2.949722
  C      -5.025184     -6.927588      2.157876
  C      -6.250110     -6.495301      2.941438
  N      -6.105645     -5.094370      3.360900
  Mo     -4.234153     -4.639445      3.963709
  N      -3.511754     -5.712022      5.541312
  C      -2.835451     -6.959410      5.166468
  C      -3.581556     -7.616393      4.021308
  H      -2.821748     -7.689668      5.989987
  H      -1.771232     -6.793821      4.889575
  H      -4.563749     -7.949579      4.385221
  H      -3.038730     -8.497223      3.630714
  H      -7.122315     -6.641924      2.292827
  H      -6.410911     -7.171285      3.802958
  H      -4.972229     -6.344082      1.227616
  H      -5.064926     -8.001547      1.894142
  H      -1.682167     -4.862349      1.034837
  H      -3.396971     -5.026745      0.674849
  H      -1.741041     -6.475084      2.789631
  H      -2.517275     -7.200171      1.351740
  C       0.803037     -0.316571      2.916802
  N      -0.614008      0.017224      2.822377
  C      -1.447076     -0.700902      3.788220
  C      -1.678438     -2.187129      3.498920
  C      -2.464719     -2.617535      2.231982
  C      -1.495743     -2.496710      1.024237
  C      -2.105630     -2.604528     -0.379997
  C      -3.339188     -1.711356     -0.533969
  C      -4.321509     -1.950430      0.612614
  C      -3.652225     -1.671153      1.956369
  C      -9.854146     -6.462602      6.002248
  N      -8.499641     -6.757892      5.547254
  C      -7.522733     -5.728718      5.921571
  C      -7.659532     -4.397591      5.184732
  C      -7.384668     -4.367803      3.655021
  C      -8.615478     -4.939852      2.905327
  C      -8.564726     -4.845069      1.366280
  C      -7.669395     -3.692408      0.889059
  C      -7.813055     -2.518576      1.853362
  C      -7.254746     -2.872175      3.242956
  C      -2.209785     -0.788492      8.353826
  N      -2.303602     -1.862136      7.368712
  C      -1.772994     -3.140874      7.862551
  C      -1.951962     -4.259194      6.825363
  C      -3.199092     -5.198954      6.926499
  C      -2.860308     -6.365945      7.890244
  C      -2.790697     -5.963024      9.368264
  C      -4.085565     -5.264104      9.852332
  C      -5.093703     -5.133894      8.709528
  C      -4.458599     -4.468554      7.487409
  H       1.205049     -0.249590      3.951324
  H       1.384760      0.358321      2.274024
  H       0.974366     -1.343685      2.561035
  H      -0.732008      1.019665      2.971371
  H      -0.998420     -0.641378      4.808505
  H      -2.418079     -0.189968      3.848788
  H      -0.718022     -2.730586      3.496967
  H      -2.240581     -2.572051      4.356802
  H      -0.653511     -3.197769      1.146044
  H      -1.063332     -1.488726      1.127570
  H      -1.338874     -2.325250     -1.121152
  H      -2.393206     -3.640802     -0.611950
  H      -3.819235     -1.890670     -1.509515
  H      -3.030542     -0.650324     -0.520459
  H      -5.207430     -1.308031      0.495685
  H      -4.684021     -2.991909      0.589359
  H      -4.367898     -1.735595      2.784757
  H      -3.275889     -0.634032      1.937057
  H      -9.911226     -6.179091      7.076104
  H     -10.275898     -5.631585      5.418226
  H     -10.495598     -7.339705      5.839897
  H      -8.201789     -7.642318      5.961995
  H      -7.575180     -5.504911      7.010691
  H      -6.514909     -6.130317      5.734402
  H      -6.941405     -3.704583      5.652423
  H      -8.656268     -3.962886      5.368095
  H      -8.824634     -5.963209      3.242840
  H      -9.462148     -4.334303      3.265761
  H      -9.592692     -4.686892      0.996936
  H      -8.227311     -5.793431      0.917024
  H      -7.929703     -3.400007     -0.140506
  H      -6.616127     -4.017123      0.877486
  H      -8.883096     -2.250008      1.924109
  H      -7.296821     -1.624115      1.471146
  H      -6.192505     -2.610782      3.291537
  H      -7.751361     -2.251711      4.004784
  H      -2.882315     -1.008963      9.195985
  H      -2.531508      0.158378      7.900020
  H      -1.189592     -0.651027      8.763942
  H      -1.773191     -1.594788      6.533597
  H      -2.306183     -3.368578      8.797255
  H      -0.701159     -3.046429      8.137557
  H      -1.989921     -3.784977      5.835838
  H      -1.052331     -4.895515      6.816559
  H      -1.899109     -6.820398      7.606296
  H      -3.629273     -7.149013      7.778942
  H      -2.602043     -6.872224      9.960159
  H      -1.915365     -5.316702      9.532819
  H      -4.530206     -5.813944     10.696030
  H      -3.852357     -4.255066     10.231623
  H      -5.963435     -4.539363      9.033203
  H      -5.489233     -6.128858      8.441178
  H      -4.211763     -3.429377      7.746531
  H      -5.192426     -4.407498      6.679639
  N      -4.480496     -3.080912      4.818618
  N      -4.649937     -1.994973      5.399241
  H      -3.975332     -1.880218      6.199370
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105114591246
  N      -2.964921     -4.014633      2.515664
  C      -2.644920     -5.030000      1.506677
  C      -2.600251     -6.409785      2.133889
  N      -3.811127     -6.625543      2.950732
  C      -5.015179     -6.924059      2.147711
  C      -6.250805     -6.491792      2.916375
  N      -6.107534     -5.095026      3.346657
  Mo     -4.241549     -4.639948      3.961373
  N      -3.519876     -5.706686      5.541027
  C      -2.844971     -6.952811      5.166836
  C      -3.587620     -7.611769      4.024989
  H      -2.828472     -7.676953      5.987097
  H      -1.787209     -6.789123      4.887848
  H      -4.572047     -7.939023      4.387300
  H      -3.045178     -8.495525      3.637770
  H      -7.115397     -6.628663      2.251319
  H      -6.431852     -7.174026      3.772490
  H      -4.951073     -6.342963      1.216690
  H      -5.051880     -7.997110      1.885863
  H      -1.653730     -4.856612      1.048172
  H      -3.377303     -5.023226      0.666053
  H      -1.732767     -6.469865      2.810915
  H      -2.495850     -7.199607      1.365795
  C       0.813814     -0.358285      2.940068
  N      -0.593645      0.000468      2.836972
  C      -1.442982     -0.702632      3.799719
  C      -1.684950     -2.189701      3.512490
  C      -2.465195     -2.617206      2.240196
  C      -1.494026     -2.491847      1.034052
  C      -2.102339     -2.601534     -0.371641
  C      -3.336280     -1.710362     -0.525269
  C      -4.321612     -1.951713      0.619204
  C      -3.655492     -1.673690      1.965500
  C      -9.855171     -6.474750      6.006231
  N      -8.504127     -6.772733      5.539440
  C      -7.519627     -5.750027      5.910833
  C      -7.659129     -4.411840      5.182551
  C      -7.389487     -4.373399      3.649560
  C      -8.620280     -4.948142      2.902843
  C      -8.579379     -4.841366      1.360160
  C      -7.693409     -3.688798      0.886607
  C      -7.834982     -2.519867      1.858620
  C      -7.268864     -2.874541      3.242897
  C      -2.195088     -0.797326      8.353997
  N      -2.307911     -1.862141      7.360894
  C      -1.766926     -3.137166      7.845631
  C      -1.957513     -4.248175      6.806186
  C      -3.200695     -5.186215      6.921274
  C      -2.855508     -6.347597      7.886505
  C      -2.781430     -5.947023      9.363854
  C      -4.064999     -5.230995      9.847957
  C      -5.081454     -5.110129      8.712174
  C      -4.455135     -4.451246      7.485591
  H       1.209868     -0.296980      3.976731
  H       1.410210      0.302205      2.296911
  H       0.968031     -1.386978      2.588965
  H      -0.696596      1.004432      2.983754
  H      -1.004644     -0.642484      4.830682
  H      -2.410797     -0.178053      3.845200
  H      -0.729839     -2.744254      3.520150
  H      -2.257887     -2.566781      4.366131
  H      -0.647858     -3.188813      1.155740
  H      -1.065667     -1.483083      1.139813
  H      -1.335365     -2.322660     -1.113129
  H      -2.389239     -3.637214     -0.603607
  H      -3.813474     -1.887908     -1.502151
  H      -3.028794     -0.650968     -0.507721
  H      -5.210815     -1.311295      0.501963
  H      -4.680904     -2.994260      0.592530
  H      -4.374415     -1.740176      2.792391
  H      -3.281558     -0.636726      1.950847
  H      -9.903288     -6.203224      7.081390
  H     -10.276521     -5.635387      5.432482
  H     -10.504261     -7.347362      5.842074
  H      -8.207621     -7.660532      5.948954
  H      -7.561723     -5.534691      7.001587
  H      -6.513290     -6.153655      5.709689
  H      -6.938999     -3.723682      5.651500
  H      -8.657134     -3.976631      5.373266
  H      -8.817255     -5.976354      3.236302
  H      -9.470771     -4.351001      3.273305
  H      -9.604236     -4.679813      0.995825
  H      -8.244709     -5.782610      0.901288
  H      -7.959143     -3.396270     -0.139913
  H      -6.643432     -4.009267      0.869510
  H      -8.902225     -2.257566      1.936560
  H      -7.327407     -1.623379      1.478635
  H      -6.210184     -2.607552      3.286802
  H      -7.766270     -2.258585      4.008283
  H      -2.857351     -1.016835      9.208008
  H      -2.522101      0.151499      7.908122
  H      -1.164783     -0.672273      8.751196
  H      -1.788872     -1.593835      6.519943
  H      -2.285150     -3.366921      8.787892
  H      -0.691801     -3.042838      8.105799
  H      -2.010700     -3.770993      5.818800
  H      -1.056624     -4.884155      6.782577
  H      -1.897023     -6.801021      7.600873
  H      -3.621224     -7.129301      7.778063
  H      -2.607015     -6.858868      9.952789
  H      -1.898077     -5.315752      9.531687
  H      -4.503588     -5.761550     10.704567
  H      -3.822034     -4.218271     10.208215
  H      -5.948829     -4.515714      9.036500
  H      -5.475046     -6.105297      8.451275
  H      -4.203067     -3.413605      7.742513
  H      -5.195071     -4.388513      6.681370
  N      -4.496740     -3.082447      4.808692
  N      -4.695504     -2.005724      5.386247
  H      -4.031289     -1.877425      6.185127
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105451298777
  N      -2.970122     -4.013335      2.517154
  C      -2.652651     -5.030545      1.510519
  C      -2.606085     -6.410061      2.135235
  N      -3.814401     -6.627097      2.951882
  C      -5.019016     -6.923573      2.149651
  C      -6.252827     -6.491165      2.919969
  N      -6.109592     -5.094114      3.350719
  Mo     -4.241920     -4.640504      3.964333
  N      -3.521689     -5.710843      5.543535
  C      -2.850145     -6.961447      5.172426
  C      -3.592440     -7.615305      4.023993
  H      -2.843840     -7.691320      5.995695
  H      -1.784038     -6.801754      4.900923
  H      -4.577737     -7.944223      4.382290
  H      -3.050601     -8.498144      3.635820
  H      -7.117078     -6.628090      2.256454
  H      -6.431663     -7.173404      3.774675
  H      -4.956097     -6.341060      1.220036
  H      -5.056802     -7.996842      1.885877
  H      -1.670037     -4.858040      1.049392
  H      -3.384677     -5.026271      0.677486
  H      -1.739672     -6.469403      2.809768
  H      -2.502805     -7.199437      1.366394
  C       0.815328     -0.341175      2.921505
  N      -0.597165      0.009290      2.827096
  C      -1.438271     -0.700719      3.792577
  C      -1.682808     -2.186961      3.507497
  C      -2.467434     -2.615306      2.239451
  C      -1.498916     -2.490650      1.031847
  C      -2.109296     -2.600125     -0.371373
  C      -3.342891     -1.707735     -0.523745
  C      -4.325442     -1.947585      0.622615
  C      -3.655939     -1.669966      1.966420
  C      -9.852522     -6.480988      5.994919
  N      -8.499183     -6.773109      5.533268
  C      -7.521778     -5.744432      5.908687
  C      -7.663519     -4.409499      5.179371
  C      -7.390547     -4.372473      3.649423
  C      -8.620423     -4.947009      2.900960
  C      -8.576572     -4.842970      1.361249
  C      -7.677674     -3.694689      0.886570
  C      -7.820757     -2.521077      1.851241
  C      -7.265996     -2.874886      3.242266
  C      -2.193539     -0.789409      8.354385
  N      -2.298677     -1.858118      7.364758
  C      -1.768550     -3.138989      7.851678
  C      -1.959130     -4.252799      6.812863
  C      -3.203610     -5.192075      6.925332
  C      -2.858949     -6.354912      7.890770
  C      -2.781341     -5.951090      9.369016
  C      -4.066722     -5.236916      9.855728
  C      -5.084676     -5.119312      8.719842
  C      -4.459773     -4.460133      7.489776
  H       1.218535     -0.277627      3.955299
  H       1.404731      0.325786      2.276936
  H       0.973696     -1.371517      2.568515
  H      -0.703374      1.013972      2.975602
  H      -0.992086     -0.642497      4.815363
  H      -2.405134     -0.180880      3.848157
  H      -0.728208     -2.741081      3.512665
  H      -2.253532     -2.562772      4.363785
  H      -0.653760     -3.188276      1.152278
  H      -1.069377     -1.481606      1.135589
  H      -1.343199     -2.321206     -1.113625
  H      -2.396639     -3.636708     -0.602022
  H      -3.822977     -1.886240     -1.498777
  H      -3.034292     -0.647082     -0.509253
  H      -5.212291     -1.305273      0.506660
  H      -4.688105     -2.989413      0.598596
  H      -4.372252     -1.735513      2.794321
  H      -3.279732     -0.632782      1.949317
  H      -9.906403     -6.207240      7.071173
  H     -10.275409     -5.644547      5.419944
  H     -10.495380     -7.356171      5.826567
  H      -8.199508     -7.658701      5.943401
  H      -7.569749     -5.526543      6.999002
  H      -6.513929     -6.143399      5.713726
  H      -6.947289     -3.716634      5.649262
  H      -8.661571     -3.978608      5.366059
  H      -8.821352     -5.973673      3.234493
  H      -9.469199     -4.348221      3.267883
  H      -9.602740     -4.674480      0.996558
  H      -8.248834     -5.789767      0.905535
  H      -7.934625     -3.402387     -0.143642
  H      -6.626477     -4.022223      0.878278
  H      -8.889613     -2.252280      1.920117
  H      -7.304069     -1.627621      1.470229
  H      -6.205255     -2.607996      3.296303
  H      -7.769756     -2.259015      4.003806
  H      -2.862850     -1.008732      9.200276
  H      -2.513294      0.161937      7.906388
  H      -1.168471     -0.661213      8.759078
  H      -1.771797     -1.589842      6.528436
  H      -2.294969     -3.366643      8.790334
  H      -0.693928     -3.049220      8.117842
  H      -2.009739     -3.775018      5.825658
  H      -1.059748     -4.889206      6.790614
  H      -1.899720     -6.809735      7.602253
  H      -3.627957     -7.137774      7.784931
  H      -2.603780     -6.862761      9.959879
  H      -1.897321     -5.316139      9.533035
  H      -4.505171     -5.769208     10.714410
  H      -3.824400     -4.222162     10.215470
  H      -5.953405     -4.526610      9.045018
  H      -5.477197     -6.116621      8.460920
  H      -4.211551     -3.420391      7.743274
  H      -5.199011     -4.403075      6.685529
  N      -4.491291     -3.082808      4.817971
  N      -4.664109     -1.996429      5.393843
  H      -3.983860     -1.870455      6.183861
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105369131289
  N      -2.966028     -4.017566      2.505748
  C      -2.665700     -5.033745      1.491678
  C      -2.615756     -6.414392      2.111742
  N      -3.811914     -6.630872      2.947281
  C      -5.029223     -6.932683      2.163925
  C      -6.247389     -6.499562      2.956668
  N      -6.102076     -5.095537      3.365147
  Mo     -4.228982     -4.639342      3.960817
  N      -3.504261     -5.711414      5.538175
  C      -2.821467     -6.953672      5.158760
  C      -3.570279     -7.616083      4.019152
  H      -2.796260     -7.681772      5.980739
  H      -1.762989     -6.780432      4.873987
  H      -4.548574     -7.952973      4.389354
  H      -3.025650     -8.494860      3.626584
  H      -7.125257     -6.653860      2.320154
  H      -6.395122     -7.169223      3.823593
  H      -4.983615     -6.349900      1.231977
  H      -5.069670     -8.007493      1.902333
  H      -1.687463     -4.864778      1.018382
  H      -3.408278     -5.024351      0.667467
  H      -1.739293     -6.479339      2.771784
  H      -2.527357     -7.200909      1.338360
  C       0.799005     -0.309335      2.923396
  N      -0.620148      0.016371      2.828745
  C      -1.450505     -0.707614      3.791708
  C      -1.674492     -2.191908      3.494552
  C      -2.460935     -2.621082      2.226734
  C      -1.490354     -2.502376      1.019809
  C      -2.100359     -2.607953     -0.386411
  C      -3.331876     -1.711126     -0.541287
  C      -4.315266     -1.948271      0.604880
  C      -3.647025     -1.672460      1.950450
  C      -9.855042     -6.443625      6.009324
  N      -8.498732     -6.743983      5.562719
  C      -7.520644     -5.714755      5.934110
  C      -7.652071     -4.387081      5.189436
  C      -7.379807     -4.365206      3.658056
  C      -8.613688     -4.936722      2.911406
  C      -8.562543     -4.850582      1.370730
  C      -7.676632     -3.692770      0.889474
  C      -7.818814     -2.519576      1.856322
  C      -7.247996     -2.871542      3.239249
  C      -2.232096     -0.791541      8.358732
  N      -2.320222     -1.864057      7.371841
  C      -1.777283     -3.137315      7.865751
  C      -1.948500     -4.257865      6.828960
  C      -3.194859     -5.199997      6.924553
  C      -2.856139     -6.368309      7.887139
  C      -2.794999     -5.969362      9.364914
  C      -4.095571     -5.279087      9.844966
  C      -5.097895     -5.143847      8.698254
  C      -4.457410     -4.472301      7.483750
  H       1.199476     -0.242406      3.958735
  H       1.377636      0.369893      2.282978
  H       0.977088     -1.333552      2.564257
  H      -0.744449      1.016310      2.981072
  H      -1.001618     -0.651175      4.811393
  H      -2.423562     -0.200879      3.855901
  H      -0.710764     -2.729818      3.487570
  H      -2.232311     -2.584097      4.351296
  H      -0.649073     -3.206708      1.142208
  H      -1.055916     -1.494764      1.125008
  H      -1.332569     -2.330698     -1.126841
  H      -2.390556     -3.643085     -0.619845
  H      -3.811604     -1.889047     -1.518428
  H      -3.021184     -0.651086     -0.526502
  H      -5.198643     -1.303227      0.488098
  H      -4.680322     -2.987789      0.579248
  H      -4.363858     -1.736180      2.778472
  H      -3.269241     -0.636704      1.932952
  H      -9.916060     -6.151905      7.080187
  H     -10.273375     -5.616745      5.416728
  H     -10.497383     -7.321617      5.851520
  H      -8.203863     -7.626496      5.984843
  H      -7.575276     -5.485085      7.021764
  H      -6.513033     -6.120075      5.752645
  H      -6.929673     -3.696383      5.653486
  H      -8.647341     -3.946415      5.371743
  H      -8.826830     -5.957249      3.254004
  H      -9.459242     -4.325891      3.268865
  H      -9.593389     -4.704051      1.000144
  H      -8.214571     -5.798774      0.924400
  H      -7.945420     -3.401441     -0.137276
  H      -6.621805     -4.012380      0.869552
  H      -8.889019     -2.255702      1.936362
  H      -7.310170     -1.622510      1.471471
  H      -6.186122     -2.616209      3.274398
  H      -7.732258     -2.245964      4.002729
  H      -2.900686     -1.017173      9.201991
  H      -2.562941      0.151688      7.905102
  H      -1.211686     -0.647887      8.768344
  H      -1.793113     -1.593434      6.536281
  H      -2.305967     -3.368198      8.802315
  H      -0.705836     -3.033397      8.139418
  H      -1.980873     -3.786897      5.837414
  H      -1.046699     -4.892261      6.828441
  H      -1.892463     -6.818348      7.607977
  H      -3.620663     -7.153379      7.770020
  H      -2.602361     -6.878449      9.955531
  H      -1.924844     -5.318478      9.533919
  H      -4.542452     -5.836491     10.680935
  H      -3.868866     -4.272701     10.232688
  H      -5.969798     -4.550661      9.020281
  H      -5.492015     -6.137692      8.422717
  H      -4.212077     -3.434430      7.749766
  H      -5.188157     -4.406733      6.673594
  N      -4.475640     -3.080270      4.813726
  N      -4.651010     -1.997383      5.397534
  H      -3.985480     -1.891615      6.208137
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105458048396
  N      -2.970398     -4.015226      2.510442
  C      -2.663952     -5.031758      1.499323
  C      -2.612237     -6.411328      2.121669
  N      -3.812367     -6.629158      2.950645
  C      -5.024672     -6.930458      2.160149
  C      -6.250468     -6.497636      2.942826
  N      -6.106107     -5.096016      3.360685
  Mo     -4.235430     -4.639920      3.963043
  N      -3.509975     -5.709785      5.540567
  C      -2.830171     -6.954268      5.164308
  C      -3.576881     -7.614915      4.022810
  H      -2.809913     -7.682552      5.987393
  H      -1.769240     -6.784849      4.882992
  H      -4.557720     -7.948873      4.389445
  H      -3.032972     -8.495307      3.631960
  H      -7.123377     -6.644442      2.292750
  H      -6.412665     -7.173812      3.805869
  H      -4.972351     -6.349128      1.228020
  H      -5.063480     -8.004962      1.899270
  H      -1.685552     -4.860221      1.028543
  H      -3.404094     -5.025827      0.673449
  H      -1.739182     -6.472032      2.786979
  H      -2.517223     -7.199448      1.350580
  C       0.807636     -0.331147      2.920526
  N      -0.606892      0.009437      2.826581
  C      -1.442491     -0.706133      3.792207
  C      -1.677787     -2.192006      3.500536
  C      -2.465058     -2.618315      2.232677
  C      -1.496610     -2.497191      1.024520
  C      -2.107786     -2.600952     -0.379401
  C      -3.338492     -1.703882     -0.530346
  C      -4.321691     -1.943791      0.615474
  C      -3.651492     -1.669512      1.960036
  C      -9.858774     -6.459854      6.004931
  N      -8.504614     -6.758105      5.549651
  C      -7.525706     -5.729983      5.921781
  C      -7.661477     -4.398743      5.183957
  C      -7.385562     -4.369478      3.654047
  C      -8.614291     -4.943013      2.903167
  C      -8.560159     -4.848709      1.364099
  C      -7.671759     -3.692435      0.887437
  C      -7.819217     -2.520868      1.853528
  C      -7.256775     -2.873331      3.241440
  C      -2.216761     -0.788044      8.354677
  N      -2.309455     -1.860407      7.367295
  C      -1.773891     -3.137113      7.859876
  C      -1.951640     -4.255204      6.823249
  C      -3.197327     -5.195555      6.924958
  C      -2.856514     -6.361869      7.887867
  C      -2.787802     -5.961048      9.366473
  C      -4.081695     -5.261155      9.849823
  C      -5.090637     -5.133213      8.707318
  C      -4.456890     -4.466311      7.486413
  H       1.210244     -0.266236      3.954955
  H       1.391846      0.340406      2.276794
  H       0.973591     -1.358655      2.565235
  H      -0.720672      1.012283      2.976235
  H      -0.994331     -0.648742      4.814678
  H      -2.412254     -0.191176      3.851604
  H      -0.718853     -2.738647      3.498132
  H      -2.241335     -2.577481      4.356996
  H      -0.656049     -3.200388      1.144127
  H      -1.061573     -1.490859      1.129702
  H      -1.340707     -2.323439     -1.121002
  H      -2.399381     -3.635632     -0.612514
  H      -3.818865     -1.878802     -1.506281
  H      -3.026795     -0.644227     -0.513191
  H      -5.207109     -1.299329      0.500593
  H      -4.686037     -2.984783      0.588769
  H      -4.367611     -1.734501      2.788222
  H      -3.273343     -0.633026      1.943808
  H      -9.915033     -6.176049      7.078201
  H     -10.278981     -5.628366      5.420605
  H     -10.502508     -7.335524      5.843614
  H      -8.208171     -7.642082      5.966405
  H      -7.576735     -5.505532      7.010759
  H      -6.518220     -6.133281      5.733424
  H      -6.943164     -3.706313      5.651527
  H      -8.658401     -3.962826      5.366968
  H      -8.822509     -5.966717      3.240918
  H      -9.462422     -4.338368      3.261444
  H      -9.585844     -4.697077      0.991900
  H      -8.216600     -5.793808      0.917544
  H      -7.934364     -3.400844     -0.141627
  H      -6.618191     -4.011816      0.874644
  H      -8.889465     -2.258078      1.926602
  H      -7.308802     -1.623930      1.471758
  H      -6.194343     -2.611477      3.286388
  H      -7.751445     -2.252309      4.004743
  H      -2.887810     -1.011217      9.198180
  H      -2.542430      0.158768      7.902765
  H      -1.195150     -0.649778      8.763242
  H      -1.780403     -1.590914      6.532259
  H      -2.303694     -3.366248      8.796136
  H      -0.701644     -3.039819      8.131905
  H      -1.989460     -3.781780      5.833635
  H      -1.051587     -4.890713      6.815445
  H      -1.894764     -6.814158      7.604071
  H      -3.623573     -7.145630      7.775119
  H      -2.601392     -6.871060      9.956895
  H      -1.911864     -5.316772      9.533526
  H      -4.524806     -5.808240     10.695393
  H      -3.848212     -4.251477     10.226040
  H      -5.961142     -4.540849      9.030583
  H      -5.483732     -6.128115      8.438431
  H      -4.210042     -3.428051      7.747963
  H      -5.191246     -4.403686      6.678567
  N      -4.483620     -3.081252      4.815849
  N      -4.658457     -1.996945      5.395834
  H      -3.983934     -1.878706      6.194306
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105400452124
  N      -2.966237     -4.012961      2.520001
  C      -2.640220     -5.030878      1.516300
  C      -2.601243     -6.411156      2.142722
  N      -3.815416     -6.625692      2.950978
  C      -5.015111     -6.918159      2.142669
  C      -6.252390     -6.485584      2.907030
  N      -6.110240     -5.091764      3.343699
  Mo     -4.243932     -4.639947      3.963331
  N      -3.529770     -5.711611      5.544477
  C      -2.864346     -6.966427      5.176897
  C      -3.602903     -7.615139      4.023049
  H      -2.868982     -7.696833      5.999753
  H      -1.795172     -6.814038      4.913132
  H      -4.590884     -7.940903      4.375404
  H      -3.062375     -8.499326      3.636749
  H      -7.111180     -6.617936      2.239159
  H      -6.438378     -7.168640      3.756513
  H      -4.946547     -6.335002      1.215858
  H      -5.051976     -7.989888      1.876577
  H      -1.651476     -4.858809      1.064693
  H      -3.364959     -5.025773      0.674601
  H      -1.739561     -6.472176      2.824020
  H      -2.493733     -7.201210      1.374999
  C       0.817232     -0.340817      2.919835
  N      -0.594914      0.011688      2.824405
  C      -1.437931     -0.695649      3.790334
  C      -1.684005     -2.182258      3.509816
  C      -2.466182     -2.614225      2.241968
  C      -1.497015     -2.487317      1.034961
  C      -2.106093     -2.602746     -0.368047
  C      -3.343466     -1.716175     -0.522655
  C      -4.325541     -1.956086      0.624420
  C      -3.657219     -1.673035      1.967190
  C      -9.841001     -6.495002      5.989983
  N      -8.487297     -6.781783      5.526362
  C      -7.512471     -5.751589      5.903418
  C      -7.659543     -4.414444      5.179175
  C      -7.391713     -4.372714      3.648004
  C      -8.625620     -4.946255      2.903745
  C      -8.594223     -4.834902      1.361944
  C      -7.686828     -3.692902      0.888112
  C      -7.821980     -2.517625      1.853369
  C      -7.270070     -2.874245      3.244398
  C      -2.181874     -0.793700      8.357124
  N      -2.293723     -1.857683      7.364830
  C      -1.767724     -3.141261      7.848600
  C      -1.965906     -4.251700      6.807157
  C      -3.209384     -5.190670      6.925138
  C      -2.863196     -6.351380      7.892585
  C      -2.782546     -5.945564      9.369981
  C      -4.064430     -5.225115      9.857503
  C      -5.085527     -5.111595      8.724352
  C      -4.463699     -4.456555      7.490432
  H       1.219786     -0.276633      3.953581
  H       1.408481      0.324405      2.274946
  H       0.974431     -1.371949      2.568307
  H      -0.699431      1.016836      2.971327
  H      -0.993286     -0.635413      4.813118
  H      -2.404071     -0.174976      3.843646
  H      -0.730498     -2.737887      3.518869
  H      -2.257177     -2.553431      4.366932
  H      -0.648044     -3.179866      1.156714
  H      -1.072647     -1.476023      1.137043
  H      -1.340704     -2.321797     -1.110655
  H      -2.388341     -3.641286     -0.596654
  H      -3.822873     -1.899695     -1.496806
  H      -3.038994     -0.654372     -0.511712
  H      -5.214516     -1.316971      0.506784
  H      -4.685222     -2.999230      0.603677
  H      -4.373827     -1.739358      2.795001
  H      -3.283923     -0.635056      1.948210
  H      -9.894736     -6.225107      7.067309
  H     -10.266760     -5.657517      5.417896
  H     -10.481577     -7.371931      5.819173
  H      -8.184599     -7.667552      5.934107
  H      -7.558696     -5.538096      6.994638
  H      -6.503886     -6.146611      5.704356
  H      -6.943652     -3.721756      5.649255
  H      -8.658328     -3.986572      5.370086
  H      -8.821654     -5.974941      3.234537
  H      -9.473753     -4.350175      3.280362
  H      -9.624205     -4.652036      1.005615
  H      -8.279514     -5.784944      0.895483
  H      -7.942332     -3.398736     -0.141497
  H      -6.637474     -4.028470      0.879349
  H      -8.889402     -2.242081      1.922180
  H      -7.299879     -1.627024      1.472576
  H      -6.211034     -2.605266      3.302367
  H      -7.777402     -2.261798      4.005633
  H      -2.852572     -1.010116      9.202920
  H      -2.495276      0.159967      7.910247
  H      -1.156244     -0.673959      8.763043
  H      -1.767048     -1.589925      6.528383
  H      -2.292829     -3.367910      8.788311
  H      -0.692008     -3.056518      8.112730
  H      -2.025200     -3.770359      5.821534
  H      -1.066345     -4.888655      6.775082
  H      -1.905466     -6.807835      7.602485
  H      -3.632755     -7.133759      7.790448
  H      -2.608707     -6.857441      9.961456
  H      -1.895604     -5.314664      9.532449
  H      -4.501433     -5.751018     10.721337
  H      -3.818639     -4.208307     10.210662
  H      -5.953217     -4.517934      9.050340
  H      -5.478579     -6.110010      8.469665
  H      -4.214384     -3.415985      7.739626
  H      -5.204623     -4.401718      6.687675
  N      -4.493331     -3.083619      4.818046
  N      -4.666435     -1.998181      5.394064
  H      -3.984074     -1.869706      6.180030
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105464351691
  N      -2.968288     -4.014369      2.514988
  C      -2.652445     -5.031876      1.507694
  C      -2.606366     -6.411040      2.131900
  N      -3.813824     -6.627367      2.950608
  C      -5.020532     -6.923216      2.150070
  C      -6.251873     -6.491429      2.924327
  N      -6.107799     -5.093478      3.352989
  Mo     -4.238944     -4.639954      3.963272
  N      -3.519077     -5.711061      5.542452
  C      -2.846803     -6.960871      5.170096
  C      -3.590167     -7.615538      4.022915
  H      -2.838253     -7.690087      5.992723
  H      -1.782241     -6.799965      4.896785
  H      -4.574871     -7.945023      4.382717
  H      -3.048293     -8.498140      3.634308
  H      -7.118405     -6.630693      2.264721
  H      -6.425836     -7.172487      3.780712
  H      -4.959640     -6.338878      1.220616
  H      -5.059465     -7.996570      1.884869
  H      -1.669848     -4.860536      1.045811
  H      -3.385005     -5.026974      0.675100
  H      -1.738999     -6.471532      2.805011
  H      -2.504962     -7.199949      1.362271
  C       0.810117     -0.331173      2.922333
  N      -0.604287      0.012532      2.827095
  C      -1.442860     -0.700780      3.791907
  C      -1.681526     -2.186712      3.504608
  C      -2.465911     -2.616610      2.236567
  C      -1.496721     -2.493193      1.029263
  C      -2.106862     -2.604360     -0.375089
  C      -3.341133     -1.712451     -0.529553
  C      -4.323328     -1.950956      0.617292
  C      -3.654626     -1.671726      1.961589
  C      -9.851471     -6.472656      5.999347
  N      -8.497701     -6.766524      5.540126
  C      -7.519882     -5.737852      5.914121
  C      -7.660113     -4.404311      5.181778
  C      -7.388007     -4.370201      3.651305
  C      -8.618998     -4.944323      2.903936
  C      -8.574353     -4.843668      1.364028
  C      -7.677838     -3.694358      0.887703
  C      -7.820104     -2.520515      1.852496
  C      -7.262528     -2.873581      3.241846
  C      -2.199904     -0.792109      8.358564
  N      -2.301900     -1.860349      7.368019
  C      -1.769156     -3.140213      7.854868
  C      -1.957353     -4.254079      6.815169
  C      -3.202187     -5.193737      6.925040
  C      -2.858762     -6.357634      7.890017
  C      -2.784776     -5.954986      9.367943
  C      -4.073369     -5.245816      9.853158
  C      -5.087977     -5.123571      8.715129
  C      -4.459306     -4.461917      7.488596
  H       1.212034     -0.266089      3.956774
  H       1.397027      0.338691      2.278788
  H       0.974088     -1.360106      2.568317
  H      -0.715523      1.015967      2.976192
  H      -0.996407     -0.642355      4.813935
  H      -2.411562     -0.184619      3.849176
  H      -0.724414     -2.736461      3.507424
  H      -2.249071     -2.565966      4.361274
  H      -0.650832     -3.191009      1.151381
  H      -1.067909     -1.483272      1.132565
  H      -1.340787     -2.325815     -1.117089
  H      -2.393450     -3.641234     -0.605310
  H      -3.821030     -1.892716     -1.505185
  H      -3.033316     -0.651562     -0.516413
  H      -5.209529     -1.308874      0.500197
  H      -4.685676     -2.992256      0.594330
  H      -4.371100     -1.736594      2.789593
  H      -3.279062     -0.634702      1.943470
  H      -9.906194     -6.195160      7.074498
  H     -10.273766     -5.638132      5.420658
  H     -10.494397     -7.348540      5.833833
  H      -8.198776     -7.651501      5.952921
  H      -7.568329     -5.517824      7.003940
  H      -6.512193     -6.138030      5.721101
  H      -6.942372     -3.711875      5.650203
  H      -8.657690     -3.971663      5.368047
  H      -8.821747     -5.969799      3.239321
  H      -9.467177     -4.343641      3.269561
  H      -9.601249     -4.679026      0.998943
  H      -8.243351     -5.790401      0.909718
  H      -7.937078     -3.402710     -0.141670
  H      -6.626272     -4.020628      0.876959
  H      -8.888943     -2.252062      1.923578
  H      -7.304507     -1.626929      1.470446
  H      -6.201920     -2.608674      3.292672
  H      -7.763111     -2.256017      4.003272
  H      -2.869350     -1.012893      9.203513
  H      -2.521452      0.158096      7.910415
  H      -1.175635     -0.661873      8.764961
  H      -1.775185     -1.590996      6.532188
  H      -2.295357     -3.368958      8.793168
  H      -0.695009     -3.048469      8.122116
  H      -2.006511     -3.776374      5.827618
  H      -1.057190     -4.890278      6.794702
  H      -1.898709     -6.811619      7.603555
  H      -3.626799     -7.140816      7.781984
  H      -2.604096     -6.866194      9.958631
  H      -1.903776     -5.316840      9.533117
  H      -4.513755     -5.783682     10.706489
  H      -3.834296     -4.233204     10.219275
  H      -5.957113     -4.530073      9.039816
  H      -5.481595     -6.119960      8.452464
  H      -4.211001     -3.422616      7.744856
  H      -5.196746     -4.402395      6.683173
  N      -4.487183     -3.081911      4.816783
  N      -4.660378     -1.996677      5.394834
  H      -3.983946     -1.875951      6.190103
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105449005961
  N      -2.970917     -4.014682      2.510062
  C      -2.663953     -5.031015      1.498660
  C      -2.612982     -6.411462      2.121065
  N      -3.812682     -6.629212      2.950278
  C      -5.024825     -6.931347      2.160985
  C      -6.249674     -6.498426      2.944536
  N      -6.106309     -5.096765      3.360882
  Mo     -4.235741     -4.639941      3.962842
  N      -3.510330     -5.710063      5.540369
  C      -2.830321     -6.954687      5.163993
  C      -3.576709     -7.615130      4.021980
  H      -2.810251     -7.683388      5.986933
  H      -1.769213     -6.785050      4.883167
  H      -4.557438     -7.949534      4.388334
  H      -3.032605     -8.495320      3.630903
  H      -7.122338     -6.646412      2.296906
  H      -6.409727     -7.172897      3.807283
  H      -4.973750     -6.350696      1.229254
  H      -5.062775     -8.005699      1.900508
  H      -1.684198     -4.858887      1.028590
  H      -3.404062     -5.024411      0.671398
  H      -1.739841     -6.472531      2.786369
  H      -2.518193     -7.199698      1.350219
  C       0.807535     -0.333328      2.921893
  N      -0.606298      0.008756      2.827657
  C      -1.442796     -0.705833      3.793054
  C      -1.677669     -2.191839      3.500793
  C      -2.465115     -2.617792      2.232773
  C      -1.496791     -2.496708      1.024333
  C      -2.107532     -2.599126     -0.379093
  C      -3.338061     -1.702103     -0.528912
  C      -4.321930     -1.943010      0.616511
  C      -3.651630     -1.668850      1.960839
  C      -9.858853     -6.461234      6.004826
  N      -8.504913     -6.759875      5.549066
  C      -7.525752     -5.731992      5.921382
  C      -7.661818     -4.400194      5.184438
  C      -7.386025     -4.370307      3.654186
  C      -8.615204     -4.943093      2.902852
  C      -8.562127     -4.848055      1.363310
  C      -7.670584     -3.692748      0.887478
  C      -7.817281     -2.520482      1.853180
  C      -7.256761     -2.873740      3.242213
  C      -2.215872     -0.786744      8.351187
  N      -2.308340     -1.859736      7.364545
  C      -1.774597     -3.136692      7.858729
  C      -1.951870     -4.255277      6.822894
  C      -3.197575     -5.195607      6.924876
  C      -2.857034     -6.361528      7.888164
  C      -2.788191     -5.960406      9.366973
  C      -4.081105     -5.259107      9.850154
  C      -5.090281     -5.132228      8.707783
  C      -4.456939     -4.466134      7.486134
  H       1.209741     -0.269001      3.956441
  H       1.392621      0.337210      2.278227
  H       0.972311     -1.360408      2.566516
  H      -0.719362      1.011277      2.977515
  H      -0.995270     -0.648277      4.816424
  H      -2.412849     -0.190216      3.851637
  H      -0.718458     -2.738406      3.498382
  H      -2.241436     -2.577381      4.357024
  H      -0.657593     -3.200103      1.142955
  H      -1.060946     -1.491612      1.129679
  H      -1.340040     -2.321284     -1.120704
  H      -2.399492     -3.633402     -0.612835
  H      -3.818172     -1.876277     -1.504564
  H      -3.026213     -0.642669     -0.510873
  H      -5.208313     -1.298965      0.502122
  H      -4.685690     -2.984638      0.589074
  H      -4.367859     -1.734135      2.788954
  H      -3.273458     -0.632240      1.944874
  H      -9.915006     -6.177671      7.078204
  H     -10.278760     -5.629566      5.421097
  H     -10.502783     -7.336469      5.843106
  H      -8.208724     -7.643942      5.965398
  H      -7.576216     -5.508083      7.010697
  H      -6.518460     -6.135362      5.731912
  H      -6.943582     -3.708095      5.652347
  H      -8.658729     -3.964310      5.367890
  H      -8.823572     -5.967072      3.240093
  H      -9.463136     -4.337994      3.261939
  H      -9.588937     -4.693172      0.991218
  H      -8.220913     -5.795169      0.915489
  H      -7.931754     -3.400320     -0.142196
  H      -6.617022     -4.014366      0.875990
  H      -8.887662     -2.255982      1.924860
  H      -7.304939     -1.624065      1.471627
  H      -6.194183     -2.611946      3.288443
  H      -7.752347     -2.252996      4.005538
  H      -2.887867     -1.010045      9.194287
  H      -2.540317      0.159531      7.897968
  H      -1.195060     -0.648401      8.760437
  H      -1.778203     -1.590873      6.529289
  H      -2.305857     -3.365318      8.794427
  H      -0.702832     -3.039852      8.132037
  H      -1.989253     -3.782003      5.833447
  H      -1.052432     -4.890762      6.815245
  H      -1.895469     -6.814092      7.604263
  H      -3.624316     -7.145233      7.775631
  H      -2.603247     -6.870512      9.957475
  H      -1.911583     -5.317256      9.534285
  H      -4.524049     -5.804625     10.696959
  H      -3.846781     -4.249038     10.224809
  H      -5.960465     -4.539728      9.031002
  H      -5.483400     -6.127250      8.439791
  H      -4.209941     -3.427884      7.747139
  H      -5.191365     -4.404095      6.678367
  N      -4.483788     -3.081349      4.815907
  N      -4.658578     -1.997012      5.396298
  H      -3.983181     -1.878956      6.194040
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105467687385
  N      -2.968401     -4.015246      2.512573
  C      -2.657296     -5.032282      1.503396
  C      -2.609064     -6.411925      2.126879
  N      -3.812788     -6.628639      2.950740
  C      -5.022125     -6.927363      2.155816
  C      -6.250830     -6.494579      2.934110
  N      -6.106784     -5.094896      3.356599
  Mo     -4.236881     -4.640111      3.962945
  N      -3.514790     -5.710581      5.541605
  C      -2.838671     -6.957688      5.167690
  C      -3.583126     -7.615250      4.022916
  H      -2.825056     -7.686470      5.990806
  H      -1.775546     -6.792725      4.891024
  H      -4.565623     -7.947301      4.385877
  H      -3.039932     -8.496405      3.633192
  H      -7.120478     -6.637801      2.279689
  H      -6.418854     -7.172514      3.794008
  H      -4.965662     -6.345311      1.225066
  H      -5.060625     -8.001077      1.893412
  H      -1.676437     -4.860976      1.037335
  H      -3.393558     -5.026496      0.673782
  H      -1.738877     -6.472867      2.796151
  H      -2.511088     -7.200559      1.356660
  C       0.809420     -0.330606      2.918516
  N      -0.605219      0.010711      2.824978
  C      -1.440976     -0.704002      3.791308
  C      -1.678276     -2.189922      3.502229
  C      -2.464521     -2.617828      2.234617
  C      -1.495955     -2.495113      1.026704
  C      -2.106793     -2.602158     -0.377051
  C      -3.339423     -1.707813     -0.529051
  C      -4.322033     -1.947591      0.617296
  C      -3.652185     -1.671007      1.961358
  C      -9.854187     -6.467161      6.001193
  N      -8.499965     -6.763095      5.544576
  C      -7.521847     -5.734603      5.917915
  C      -7.660024     -4.401939      5.183234
  C      -7.386550     -4.369848      3.652855
  C      -8.617110     -4.943115      2.904069
  C      -8.569450     -4.844591      1.364016
  C      -7.676606     -3.691879      0.887923
  C      -7.820132     -2.519464      1.854255
  C      -7.259434     -2.873230      3.242275
  C      -2.210599     -0.790265      8.356735
  N      -2.306641     -1.859764      7.367338
  C      -1.772593     -3.137963      7.857307
  C      -1.955590     -4.254138      6.819147
  C      -3.200414     -5.194604      6.925049
  C      -2.857911     -6.359532      7.889139
  C      -2.786904     -5.957646      9.367370
  C      -4.078582     -5.253449      9.851492
  C      -5.090136     -5.129107      8.710996
  C      -4.459004     -4.464513      7.487352
  H       1.212881     -0.264619      3.952472
  H       1.393758      0.340142      2.273728
  H       0.974592     -1.359193      2.564593
  H      -0.718116      1.014172      2.973730
  H      -0.992640     -0.646099      4.813076
  H      -2.409885     -0.188580      3.850543
  H      -0.720443     -2.738047      3.501903
  H      -2.243324     -2.572493      4.359219
  H      -0.652794     -3.195475      1.146986
  H      -1.064010     -1.487097      1.131056
  H      -1.340230     -2.323758     -1.118936
  H      -2.395842     -3.637996     -0.608946
  H      -3.819734     -1.885160     -1.504533
  H      -3.029712     -0.647475     -0.513718
  H      -5.208189     -1.304452      0.501725
  H      -4.685270     -2.989007      0.592304
  H      -4.368294     -1.736302      2.789545
  H      -3.275339     -0.634148      1.944266
  H      -9.910039     -6.186223      7.075252
  H     -10.275484     -5.634295      5.419249
  H     -10.497322     -7.343232      5.837764
  H      -8.202295     -7.647498      5.959637
  H      -7.571669     -5.512758      7.007358
  H      -6.514146     -6.136175      5.727120
  H      -6.941901     -3.709764      5.651209
  H      -8.657258     -3.967593      5.368284
  H      -8.822333     -5.968000      3.240198
  H      -9.465127     -4.340398      3.267432
  H      -9.596639     -4.685204      0.996221
  H      -8.233032     -5.790990      0.911896
  H      -7.938115     -3.399518     -0.140922
  H      -6.624139     -4.015419      0.875316
  H      -8.889505     -2.253330      1.927134
  H      -7.306990     -1.624134      1.472648
  H      -6.198107     -2.610133      3.289612
  H      -7.756322     -2.254219      4.005147
  H      -2.881878     -1.012482      9.200053
  H      -2.533680      0.158266      7.906468
  H      -1.188375     -0.656282      8.765719
  H      -1.778022     -1.589985      6.532420
  H      -2.300752     -3.366557      8.794710
  H      -0.699262     -3.043517      8.127069
  H      -1.999596     -3.778590      5.830575
  H      -1.055225     -4.889640      6.804683
  H      -1.896853     -6.812348      7.604028
  H      -3.625091     -7.143361      7.778806
  H      -2.603084     -6.868198      9.958004
  H      -1.908640     -5.316059      9.533514
  H      -4.520359     -5.795921     10.701186
  H      -3.842741     -4.241896     10.222491
  H      -5.960365     -4.536817      9.034787
  H      -5.482758     -6.125007      8.445144
  H      -4.211900     -3.425679      7.746301
  H      -5.194670     -4.403646      6.680551
  N      -4.484972     -3.081944      4.816123
  N      -4.659094     -1.997650      5.395706
  H      -3.982969     -1.878039      6.192017
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105464312494
  N      -2.969262     -4.014036      2.514635
  C      -2.654253     -5.031196      1.506624
  C      -2.607826     -6.410831      2.130575
  N      -3.814431     -6.627361      2.950326
  C      -5.021633     -6.924057      2.151087
  C      -6.251795     -6.492306      2.926619
  N      -6.108085     -5.093958      3.353755
  Mo     -4.239226     -4.639944      3.963144
  N      -3.518477     -5.710992      5.542057
  C      -2.845550     -6.960566      5.169083
  C      -3.589660     -7.615668      4.022480
  H      -2.835612     -7.690002      5.991526
  H      -1.781325     -6.798810      4.894883
  H      -4.574268     -7.945307      4.382983
  H      -3.047910     -8.498401      3.633612
  H      -7.118772     -6.632802      2.268986
  H      -6.423624     -7.172285      3.783340
  H      -4.962159     -6.340098      1.221615
  H      -5.060339     -7.997582      1.886287
  H      -1.671396     -4.859509      1.044219
  H      -3.387596     -5.025826      0.673960
  H      -1.739792     -6.471473      2.803029
  H      -2.507143     -7.199678      1.360850
  C       0.808598     -0.330097      2.923734
  N      -0.605833      0.013480      2.829604
  C      -1.444371     -0.700932      3.793501
  C      -1.681802     -2.187053      3.504691
  C      -2.466432     -2.616527      2.236370
  C      -1.497302     -2.493802      1.028884
  C      -2.107522     -2.604250     -0.375500
  C      -3.340854     -1.711428     -0.529601
  C      -4.323394     -1.949699      0.617141
  C      -3.654790     -1.671037      1.961661
  C      -9.852442     -6.471129      5.999604
  N      -8.498612     -6.765674      5.541021
  C      -7.520822     -5.736774      5.914551
  C      -7.660954     -4.403711      5.181578
  C      -7.388300     -4.370509      3.651209
  C      -8.618942     -4.944745      2.903373
  C      -8.572726     -4.845605      1.363702
  C      -7.675257     -3.696395      0.887108
  C      -7.818445     -2.521763      1.850743
  C      -7.262141     -2.874088      3.241113
  C      -2.197932     -0.791997      8.358585
  N      -2.300323     -1.860654      7.367939
  C      -1.768797     -3.140983      7.855131
  C      -1.956548     -4.254466      6.815412
  C      -3.201644     -5.193819      6.924822
  C      -2.858635     -6.357652      7.889809
  C      -2.785020     -5.955209      9.367967
  C      -4.073223     -5.245749      9.852895
  C      -5.087597     -5.123369      8.714618
  C      -4.458673     -4.461823      7.488227
  H       1.210385     -0.266952      3.957852
  H       1.395701      0.340700      2.281437
  H       0.972443     -1.357891      2.567785
  H      -0.717101      1.016248      2.980250
  H      -0.997924     -0.642784      4.815792
  H      -2.414002     -0.185290      3.850980
  H      -0.723941     -2.736344      3.507057
  H      -2.249150     -2.567223      4.360861
  H      -0.652220     -3.192284      1.150788
  H      -1.067695     -1.484533      1.132296
  H      -1.341336     -2.326448     -1.117662
  H      -2.395139     -3.640574     -0.605757
  H      -3.820616     -1.890852     -1.505397
  H      -3.032264     -0.651064     -0.515815
  H      -5.209511     -1.307392      0.500228
  H      -4.685843     -2.990880      0.593697
  H      -4.371480     -1.735604      2.789619
  H      -3.278813     -0.634299      1.943897
  H      -9.907623     -6.192291      7.074468
  H     -10.274369     -5.637483      5.419915
  H     -10.495309     -7.347044      5.834867
  H      -8.200072     -7.650137      5.954739
  H      -7.569247     -5.515994      7.004332
  H      -6.513242     -6.137053      5.721552
  H      -6.943384     -3.710998      5.649930
  H      -8.658517     -3.970962      5.367337
  H      -8.822510     -5.969830      3.239384
  H      -9.467055     -4.343324      3.267523
  H      -9.599554     -4.681318      0.997427
  H      -8.241290     -5.793144      0.910931
  H      -7.933569     -3.405137     -0.142855
  H      -6.623386     -4.022893      0.877501
  H      -8.887577     -2.253078      1.920579
  H      -7.302231     -1.628414      1.468325
  H      -6.201089     -2.609285      3.292754
  H      -7.763431     -2.255977      4.002025
  H      -2.867834     -1.013057      9.203493
  H      -2.518729      0.158496      7.910321
  H      -1.173555     -0.662145      8.764847
  H      -1.772879     -1.591340      6.532364
  H      -2.295865     -3.369958      8.792849
  H      -0.695119     -3.049556      8.123202
  H      -2.004947     -3.776498      5.828044
  H      -1.056852     -4.890955      6.795229
  H      -1.898571     -6.811589      7.603637
  H      -3.626692     -7.140727      7.781352
  H      -2.605070     -6.866409      9.958532
  H      -1.903948     -5.317559      9.533645
  H      -4.513753     -5.783287     10.706278
  H      -3.833833     -4.233323     10.218907
  H      -5.956502     -4.529634      9.039182
  H      -5.481490     -6.119576      8.451895
  H      -4.210061     -3.422723      7.744794
  H      -5.196049     -4.402041      6.682685
  N      -4.487300     -3.081779      4.816868
  N      -4.660162     -1.996528      5.395171
  H      -3.983390     -1.875959      6.189831
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105469067989
  N      -2.968851     -4.014600      2.513142
  C      -2.655759     -5.031829      1.504674
  C      -2.608264     -6.411300      2.128519
  N      -3.813376     -6.627928      2.950469
  C      -5.021756     -6.925690      2.153465
  C      -6.251144     -6.493524      2.930603
  N      -6.107327     -5.094437      3.355364
  Mo     -4.237839     -4.639883      3.962891
  N      -3.516476     -5.710644      5.541755
  C      -2.841792     -6.958812      5.168302
  C      -3.585955     -7.615284      4.022651
  H      -2.829844     -7.687817      5.991090
  H      -1.778243     -6.795261      4.892809
  H      -4.569389     -7.946295      4.384448
  H      -3.043345     -8.497085      3.633327
  H      -7.119624     -6.635573      2.274791
  H      -6.420754     -7.172464      3.789037
  H      -4.963886     -6.342587      1.223317
  H      -5.060353     -7.999300      1.889794
  H      -1.674038     -4.860375      1.040291
  H      -3.390589     -5.026440      0.673708
  H      -1.739162     -6.471909      2.799309
  H      -2.508859     -7.200104      1.358601
  C       0.809716     -0.332183      2.921310
  N      -0.604612      0.010744      2.826453
  C      -1.442164     -0.702915      3.791818
  C      -1.679677     -2.188743      3.502910
  C      -2.465323     -2.617169      2.235133
  C      -1.496610     -2.494227      1.027334
  C      -2.107215     -2.602549     -0.376497
  C      -3.340447     -1.709094     -0.529103
  C      -4.322898     -1.948630      0.617469
  C      -3.653345     -1.671009      1.961527
  C      -9.853105     -6.469467      6.000760
  N      -8.499125     -6.764695      5.542997
  C      -7.521155     -5.736047      5.916428
  C      -7.660438     -4.403019      5.182709
  C      -7.387333     -4.370131      3.652271
  C      -8.617940     -4.943746      2.903846
  C      -8.571098     -4.844672      1.363893
  C      -7.676098     -3.693587      0.887752
  C      -7.819401     -2.520256      1.852978
  C      -7.260785     -2.873484      3.242099
  C      -2.206234     -0.790854      8.357540
  N      -2.304165     -1.859829      7.367534
  C      -1.771131     -3.138921      7.856297
  C      -1.956147     -4.253917      6.817356
  C      -3.200988     -5.194072      6.924913
  C      -2.858210     -6.358502      7.889440
  C      -2.786064     -5.956320      9.367680
  C      -4.076230     -5.249812      9.852176
  C      -5.089051     -5.126402      8.712665
  C      -4.458908     -4.463180      7.487723
  H       1.211901     -0.266810      3.955825
  H       1.395759      0.337747      2.277332
  H       0.974197     -1.360693      2.567208
  H      -0.716658      1.013949      2.975566
  H      -0.995103     -0.644861      4.814176
  H      -2.411201     -0.186934      3.849849
  H      -0.721939     -2.737377      3.503611
  H      -2.245672     -2.570269      4.359633
  H      -0.652751     -3.193696      1.148038
  H      -1.065645     -1.485785      1.131314
  H      -1.340805     -2.324097     -1.118515
  H      -2.395487     -3.638710     -0.607814
  H      -3.820676     -1.887378     -1.504587
  H      -3.031408     -0.648538     -0.514404
  H      -5.209342     -1.306087      0.501485
  H      -4.685545     -2.990195      0.593191
  H      -4.369580     -1.736129      2.789674
  H      -3.276919     -0.634099      1.944045
  H      -9.908521     -6.189684      7.075213
  H     -10.274750     -5.636120      5.420037
  H     -10.496143     -7.345370      5.836691
  H      -8.200998     -7.649221      5.957287
  H      -7.570256     -5.514915      7.006077
  H      -6.513473     -6.136962      5.724421
  H      -6.942650     -3.710562      5.650923
  H      -8.657928     -3.969562      5.368168
  H      -8.822332     -5.968812      3.239790
  H      -9.466020     -4.341676      3.267784
  H      -9.598140     -4.682819      0.996822
  H      -8.237082     -5.791597      0.911254
  H      -7.936123     -3.401618     -0.141599
  H      -6.623975     -4.018537      0.876545
  H      -8.888628     -2.252883      1.924410
  H      -7.304763     -1.625854      1.471110
  H      -6.199630     -2.609474      3.291463
  H      -7.759840     -2.255022      4.004149
  H      -2.877078     -1.013025      9.201281
  H      -2.528552      0.158234      7.908007
  H      -1.183458     -0.658069      8.765831
  H      -1.775863     -1.589996      6.532428
  H      -2.298922     -3.367759      8.793779
  H      -0.697673     -3.045758      8.125472
  H      -2.002436     -3.777135      5.829396
  H      -1.056002     -4.889723      6.800013
  H      -1.897542     -6.811772      7.603797
  H      -3.625761     -7.142112      7.779978
  H      -2.603974     -6.867197      9.958300
  H      -1.906538     -5.316443      9.533634
  H      -4.517448     -5.790126     10.703518
  H      -3.838863     -4.237843     10.220966
  H      -5.958705     -4.533479      9.036833
  H      -5.482221     -6.122492      8.448269
  H      -4.211170     -3.424177      7.745557
  H      -5.195310     -4.402908      6.681478
  N      -4.485783     -3.081740      4.816346
  N      -4.658870     -1.996949      5.395440
  H      -3.982325     -1.877179      6.191074
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105468411836
  N      -2.968457     -4.015319      2.513074
  C      -2.657032     -5.032305      1.503884
  C      -2.609145     -6.412077      2.127412
  N      -3.813125     -6.628660      2.950863
  C      -5.022236     -6.927199      2.155633
  C      -6.250997     -6.494476      2.933687
  N      -6.107042     -5.094910      3.356436
  Mo     -4.237234     -4.640260      3.963041
  N      -3.515202     -5.710780      5.541709
  C      -2.839436     -6.958254      5.167912
  C      -3.584002     -7.615523      4.022985
  H      -2.826217     -7.687207      5.990986
  H      -1.776095     -6.793679      4.891480
  H      -4.566785     -7.947184      4.385717
  H      -3.041088     -8.496958      3.633338
  H      -7.120334     -6.637536      2.279100
  H      -6.419237     -7.172444      3.793265
  H      -4.965620     -6.345005      1.225072
  H      -5.060726     -8.000897      1.893027
  H      -1.675742     -4.860913      1.038254
  H      -3.393069     -5.026401      0.673730
  H      -1.739148     -6.473077      2.797021
  H      -2.511003     -7.200776      1.357297
  C       0.807786     -0.327672      2.918155
  N      -0.607130      0.012684      2.826052
  C      -1.441982     -0.703359      3.792241
  C      -1.678553     -2.189552      3.502791
  C      -2.464749     -2.617808      2.234956
  C      -1.496105     -2.495459      1.027045
  C      -2.106772     -2.602914     -0.376951
  C      -3.339031     -1.708352     -0.529375
  C      -4.321893     -1.947713      0.616841
  C      -3.652493     -1.670984      1.961219
  C      -9.854491     -6.466572      6.000979
  N      -8.500265     -6.762889      5.544500
  C      -7.522039     -5.734354      5.917690
  C      -7.660270     -4.401858      5.183013
  C      -7.386820     -4.369979      3.652661
  C      -8.617330     -4.943351      2.903914
  C      -8.569371     -4.845175      1.363990
  C      -7.675661     -3.693011      0.887722
  C      -7.819321     -2.520085      1.853378
  C      -7.259566     -2.873488      3.241965
  C      -2.207629     -0.790908      8.357366
  N      -2.304811     -1.860293      7.367545
  C      -1.771671     -3.139107      7.857072
  C      -1.955641     -4.254657      6.818657
  C      -3.200546     -5.194728      6.925039
  C      -2.858147     -6.359523      7.889217
  C      -2.787095     -5.957789      9.367462
  C      -4.078345     -5.252862      9.851428
  C      -5.090018     -5.128593      8.711054
  C      -4.458873     -4.464246      7.487366
  H       1.211920     -0.262405      3.951529
  H       1.391398      0.344092      2.273633
  H       0.973185     -1.355796      2.563349
  H      -0.720397      1.015930      2.975548
  H      -0.993038     -0.645528      4.813622
  H      -2.411357     -0.188737      3.852161
  H      -0.720301     -2.737355      3.502477
  H      -2.243419     -2.572424      4.359641
  H      -0.652852     -3.195767      1.147731
  H      -1.064332     -1.487393      1.131226
  H      -1.340190     -2.325048     -1.118869
  H      -2.396026     -3.638573     -0.608555
  H      -3.819030     -1.885609     -1.505067
  H      -3.029147     -0.648321     -0.513944
  H      -5.207917     -1.304571      0.500953
  H      -4.685063     -2.988951      0.591852
  H      -4.368845     -1.736005      2.789255
  H      -3.275732     -0.634176      1.944161
  H      -9.910394     -6.185151      7.075005
  H     -10.275659     -5.633951      5.418786
  H     -10.497688     -7.342646      5.837774
  H      -8.202752     -7.647106      5.959899
  H      -7.571566     -5.512318      7.007155
  H      -6.514475     -6.135931      5.726603
  H      -6.942158     -3.709626      5.650966
  H      -8.657420     -3.967541      5.368027
  H      -8.822586     -5.968154      3.240191
  H      -9.465330     -4.340611      3.266970
  H      -9.596408     -4.685294      0.996053
  H      -8.233478     -5.791879      0.912270
  H      -7.936502     -3.400928     -0.141427
  H      -6.623216     -4.017020      0.875799
  H      -8.888723     -2.253506      1.925534
  H      -7.305578     -1.625108      1.471558
  H      -6.198192     -2.610291      3.290154
  H      -7.757167     -2.254435      4.004388
  H      -2.878840     -1.013053      9.200813
  H      -2.530163      0.158139      7.907647
  H      -1.185038     -0.657853      8.765896
  H      -1.776111     -1.590599      6.532646
  H      -2.299843     -3.367680      8.794386
  H      -0.698345     -3.045533      8.126686
  H      -2.000347     -3.778532      5.830486
  H      -1.055604     -4.890471      6.803043
  H      -1.897179     -6.812535      7.604126
  H      -3.625459     -7.143160      7.778913
  H      -2.604043     -6.868513      9.957967
  H      -1.908468     -5.316881      9.533887
  H      -4.520099     -5.794677     10.701447
  H      -3.842061     -4.241302     10.221825
  H      -5.960093     -4.536083      9.034796
  H      -5.482808     -6.124424      8.445398
  H      -4.211392     -3.425528      7.746362
  H      -5.194602     -4.403125      6.680619
  N      -4.485088     -3.081912      4.816219
  N      -4.658862     -1.997562      5.395843
  H      -3.982739     -1.878271      6.192010
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105469406127
  N      -2.968732     -4.014903      2.512995
  C      -2.656445     -5.032044      1.504224
  C      -2.608748     -6.411654      2.127971
  N      -3.813317     -6.628230      2.950630
  C      -5.022037     -6.926355      2.154453
  C      -6.251118     -6.493958      2.932039
  N      -6.107244     -5.094649      3.355874
  Mo     -4.237585     -4.640031      3.962902
  N      -3.515933     -5.710687      5.541714
  C      -2.840779     -6.958556      5.168102
  C      -3.585134     -7.615388      4.022779
  H      -2.828239     -7.687542      5.990995
  H      -1.777338     -6.794548      4.892182
  H      -4.568291     -7.946673      4.384999
  H      -3.042402     -8.497041      3.633309
  H      -7.120014     -6.636480      2.276818
  H      -6.420073     -7.172463      3.790997
  H      -4.964766     -6.343646      1.224134
  H      -5.060575     -8.000001      1.891244
  H      -1.674965     -4.860627      1.039238
  H      -3.391851     -5.026441      0.673683
  H      -1.739229     -6.472407      2.798217
  H      -2.509936     -7.200456      1.358019
  C       0.808833     -0.330105      2.919922
  N      -0.605838      0.011520      2.826384
  C      -1.442085     -0.703334      3.792080
  C      -1.679053     -2.189280      3.502711
  C      -2.465041     -2.617510      2.234968
  C      -1.496421     -2.494790      1.027068
  C      -2.107190     -2.602759     -0.376787
  C      -3.339977     -1.708752     -0.529216
  C      -4.322480     -1.948165      0.617324
  C      -3.652876     -1.671001      1.961465
  C      -9.853774     -6.468163      6.000847
  N      -8.499686     -6.763892      5.543663
  C      -7.521609     -5.735281      5.916921
  C      -7.660473     -4.402486      5.182769
  C      -7.387142     -4.370055      3.652387
  C      -8.617662     -4.943587      2.903773
  C      -8.570247     -4.844960      1.363831
  C      -7.675685     -3.693484      0.887654
  C      -7.819182     -2.520249      1.852968
  C      -7.260255     -2.873482      3.241959
  C      -2.206951     -0.791032      8.357952
  N      -2.304300     -1.859968      7.367756
  C      -1.771281     -3.139020      7.856670
  C      -1.955979     -4.254070      6.817779
  C      -3.200772     -5.194273      6.924945
  C      -2.858065     -6.358806      7.889349
  C      -2.786456     -5.956853      9.367640
  C      -4.077045     -5.250976      9.851884
  C      -5.089409     -5.127318      8.712001
  C      -4.458868     -4.463595      7.487580
  H       1.211899     -0.264791      3.953921
  H       1.393729      0.340710      2.275732
  H       0.973845     -1.358378      2.565401
  H      -0.718566      1.014686      2.975792
  H      -0.994113     -0.645465      4.813997
  H      -2.411365     -0.188033      3.851099
  H      -0.721023     -2.737460      3.502771
  H      -2.244439     -2.571562      4.359483
  H      -0.652746     -3.194601      1.147706
  H      -1.065151     -1.486445      1.131131
  H      -1.340752     -2.324622     -1.118846
  H      -2.395964     -3.638719     -0.608165
  H      -3.820230     -1.886570     -1.504756
  H      -3.030512     -0.648415     -0.514236
  H      -5.208703     -1.305342      0.501474
  H      -4.685400     -2.989559      0.592787
  H      -4.369118     -1.736048      2.789618
  H      -3.276220     -0.634198      1.944160
  H      -9.909400     -6.187555      7.075060
  H     -10.275215     -5.635217      5.419367
  H     -10.496884     -7.344158      5.837294
  H      -8.201856     -7.648231      5.958553
  H      -7.570866     -5.513761      7.006479
  H      -6.513982     -6.136464      5.725257
  H      -6.942583     -3.710102      5.650883
  H      -8.657846     -3.968691      5.367986
  H      -8.822440     -5.968529      3.239881
  H      -9.465720     -4.341208      3.267251
  H      -9.597258     -4.683895      0.996301
  H      -8.235455     -5.791848      0.911660
  H      -7.935945     -3.401512     -0.141656
  H      -6.623433     -4.018092      0.876271
  H      -8.888478     -2.253157      1.924571
  H      -7.304835     -1.625658      1.471106
  H      -6.199009     -2.609797      3.290956
  H      -7.758830     -2.254761      4.004077
  H      -2.878152     -1.013428      9.201367
  H      -2.529282      0.158168      7.908483
  H      -1.184320     -0.658182      8.766619
  H      -1.775652     -1.589971      6.532921
  H      -2.299238     -3.367830      8.794075
  H      -0.697871     -3.045773      8.126015
  H      -2.001904     -3.777362      5.829831
  H      -1.055859     -4.889820      6.800785
  H      -1.897230     -6.811837      7.603955
  H      -3.625413     -7.142514      7.779492
  H      -2.604076     -6.867690      9.958177
  H      -1.907293     -5.316608      9.533892
  H      -4.518453     -5.791815     10.702770
  H      -3.840112     -4.239127     10.221229
  H      -5.959260     -4.534625      9.035992
  H      -5.482360     -6.123325      8.447086
  H      -4.211242     -3.424729      7.745966
  H      -5.194985     -4.402959      6.681108
  N      -4.485378     -3.081786      4.816252
  N      -4.658608     -1.997240      5.395693
  H      -3.982163     -1.877716      6.191498
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661760-JQQF/orca E -5878.105469671106
  N      -2.968652     -4.014871      2.513126
  C      -2.655785     -5.032110      1.504600
  C      -2.608330     -6.411573      2.128517
  N      -3.813347     -6.628061      2.950631
  C      -5.021839     -6.925830      2.153848
  C      -6.251129     -6.493607      2.931136
  N      -6.107289     -5.094461      3.355613
  Mo     -4.237683     -4.639949      3.962878
  N      -3.516335     -5.710714      5.541796
  C      -2.841570     -6.958840      5.168372
  C      -3.585813     -7.615377      4.022806
  H      -2.829560     -7.687841      5.991221
  H      -1.778003     -6.795245      4.892806
  H      -4.569196     -7.946373      4.384710
  H      -3.043236     -8.497179      3.633451
  H      -7.119729     -6.635816      2.275517
  H      -6.420509     -7.172406      3.789728
  H      -4.964145     -6.342776      1.223701
  H      -5.060451     -7.999433      1.890245
  H      -1.674068     -4.860717      1.040070
  H      -3.390754     -5.026677      0.673681
  H      -1.739148     -6.472215      2.799220
  H      -2.509099     -7.200439      1.358648
  C       0.808694     -0.330027      2.919783
  N      -0.605956      0.011660      2.826147
  C      -1.442229     -0.703035      3.791921
  C      -1.679115     -2.188990      3.502705
  C      -2.465087     -2.617434      2.235009
  C      -1.496498     -2.494701      1.027078
  C      -2.107180     -2.602865     -0.376750
  C      -3.340122     -1.709087     -0.529240
  C      -4.322636     -1.948616      0.617268
  C      -3.653081     -1.671107      1.961396
  C      -9.853362     -6.468489      6.000669
  N      -8.499249     -6.764108      5.543451
  C      -7.521244     -5.735417      5.916777
  C      -7.660357     -4.402573      5.182808
  C      -7.387216     -4.370013      3.652392
  C      -8.617851     -4.943585      2.903974
  C      -8.570750     -4.844855      1.364031
  C      -7.675710     -3.693831      0.887769
  C      -7.818999     -2.520361      1.852840
  C      -7.260495     -2.873458      3.242027
  C      -2.206483     -0.791403      8.358562
  N      -2.303832     -1.860015      7.368035
  C      -1.771039     -3.139320      7.856597
  C      -1.956271     -4.254017      6.817412
  C      -3.200988     -5.194208      6.924951
  C      -2.858182     -6.358677      7.889406
  C      -2.786451     -5.956748      9.367689
  C      -4.076858     -5.250478      9.851958
  C      -5.089411     -5.126974      8.712240
  C      -4.458995     -4.463412      7.487666
  H       1.211706     -0.264545      3.953853
  H       1.393635      0.340625      2.275480
  H       0.973710     -1.358357      2.565422
  H      -0.718668      1.014802      2.975474
  H      -0.994311     -0.645067      4.813858
  H      -2.411517     -0.187747      3.850889
  H      -0.721051     -2.737112      3.502813
  H      -2.244432     -2.571193      4.359552
  H      -0.652792     -3.194327      1.147744
  H      -1.065385     -1.486374      1.131038
  H      -1.340760     -2.324680     -1.118819
  H      -2.395782     -3.638864     -0.608058
  H      -3.820322     -1.887051     -1.504771
  H      -3.030841     -0.648697     -0.514290
  H      -5.209104     -1.306037      0.501308
  H      -4.685254     -2.990178      0.592853
  H      -4.369339     -1.736169      2.789524
  H      -3.276596     -0.634211      1.943978
  H      -9.909032     -6.187998      7.074936
  H     -10.274830     -5.635483      5.419324
  H     -10.496412     -7.344492      5.836965
  H      -8.201348     -7.648467      5.958280
  H      -7.570384     -5.514019      7.006369
  H      -6.513593     -6.136438      5.724921
  H      -6.942512     -3.710107      5.650922
  H      -8.657784     -3.968968      5.368146
  H      -8.822434     -5.968553      3.240076
  H      -9.465895     -4.341334      3.267672
  H      -9.597742     -4.683207      0.996761
  H      -8.236557     -5.791848      0.911687
  H      -7.935714     -3.401979     -0.141617
  H      -6.623582     -4.018811      0.876599
  H      -8.888221     -2.252915      1.924184
  H      -7.304293     -1.626032      1.470894
  H      -6.199328     -2.609571      3.291487
  H      -7.759547     -2.254864      4.003925
  H      -2.877751     -1.013992      9.201859
  H      -2.528690      0.157880      7.909296
  H      -1.183903     -0.658731      8.767385
  H      -1.775095     -1.589826      6.533347
  H      -2.298944     -3.368199      8.793981
  H      -0.697605     -3.046424      8.125871
  H      -2.002984     -3.776861      5.829712
  H      -1.056151     -4.889811      6.799458
  H      -1.897375     -6.811784      7.603917
  H      -3.625576     -7.142376      7.779680
  H      -2.604397     -6.867714      9.958171
  H      -1.907055     -5.316803      9.533998
  H      -4.518209     -5.790973     10.703090
  H      -3.839712     -4.238541     10.220944
  H      -5.959228     -4.534202      9.036290
  H      -5.482409     -6.123039      8.447526
  H      -4.211277     -3.424513      7.745909
  H      -5.195190     -4.402825      6.681268
  N      -4.485378     -3.081703      4.816297
  N      -4.658114     -1.997081      5.395729
  H      -3.981449     -1.877687      6.191337
