107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.368674767123
  N      -3.691690     -3.278001      2.098330
  C      -3.755348     -4.170151      0.981116
  C      -2.981395     -5.465076      1.293388
  N      -3.546791     -6.045993      2.503025
  C      -4.779566     -6.760969      2.203473
  C      -5.643094     -6.768772      3.452688
  N      -5.756652     -5.422603      3.973503
  Mo     -4.032073     -4.379169      3.852652
  N      -2.711524     -5.394092      5.034852
  C      -1.801453     -6.132442      4.199451
  C      -2.597859     -6.931152      3.170054
  H      -1.177277     -6.840052      4.757870
  H      -1.102176     -5.459120      3.668166
  H      -3.156499     -7.696502      3.713365
  H      -1.938397     -7.430055      2.444144
  H      -6.611109     -7.211036      3.183288
  H      -5.189662     -7.439066      4.207664
  H      -5.319548     -6.220478      1.425566
  H      -4.573262     -7.780767      1.842424
  H      -3.383612     -3.753024      0.037280
  H      -4.807512     -4.422185      0.811668
  H      -1.937796     -5.206683      1.492246
  H      -3.013627     -6.177394      0.452906
  C       1.508646     -0.043018      1.689624
  C       0.315954     -0.975435      1.892568
  C      -0.627518     -1.120211      0.687147
  C      -1.226814      0.241112      0.312930
  C       0.166899     -1.623309     -0.531344
  C      -1.728603     -2.195381      0.914662
  C      -2.615105     -2.282403      2.187088
  C      -1.785215     -2.704920      3.421209
  C      -3.306661     -0.923378      2.422145
  C      -7.474521     -2.670239      0.859783
  C      -7.350718     -3.858497      1.808582
  C      -8.591722     -4.155456      2.664798
  C      -9.144207     -2.881886      3.316158
  C      -9.710911     -4.720236      1.770468
  C      -8.280764     -5.264476      3.699742
  C      -7.032671     -5.217584      4.645157
  C      -7.269966     -6.324958      5.708798
  C      -7.038952     -3.896560      5.410462
  C      -0.442901     -2.767588      9.992524
  C      -1.126527     -3.353070      8.757737
  C      -0.482649     -4.625685      8.171553
  C      -0.645603     -5.798385      9.139869
  C       1.022476     -4.386337      7.964214
  C      -1.046376     -4.939002      6.760186
  C      -2.469215     -5.507832      6.464582
  C      -3.572631     -4.717422      7.166352
  C      -2.618777     -6.987352      6.892878
  H       1.185447      0.963705      1.439197
  H       2.084549      0.008497      2.612339
  H       2.168513     -0.404126      0.905524
  H       0.700237     -1.963155      2.156727
  H      -0.258001     -0.602291      2.740310
  H      -2.033288      0.118809     -0.407051
  H      -1.614707      0.763535      1.180927
  H      -0.468445      0.870690     -0.147111
  H       0.712884     -2.534048     -0.290514
  H       0.879329     -0.876331     -0.870880
  H      -0.507799     -1.839511     -1.357786
  H      -2.407270     -2.079684      0.065246
  H      -1.237910     -3.167300      0.807485
  H      -1.481302     -1.865564      4.046528
  H      -0.889556     -3.246148      3.122610
  H      -2.427211     -3.387882      4.012156
  H      -4.173251     -1.071997      3.060427
  H      -2.640726     -0.196861      2.880949
  H      -3.667886     -0.527941      1.476615
  H      -6.556560     -2.572021      0.283457
  H      -8.298767     -2.798372      0.160907
  H      -7.624251     -1.743330      1.406349
  H      -6.487929     -3.697078      2.464569
  H      -7.143018     -4.753747      1.215565
  H      -9.666793     -2.282270      2.573831
  H      -9.857498     -3.134483      4.097908
  H      -8.358295     -2.272144      3.746384
  H     -10.582229     -4.976085      2.371033
  H      -9.381203     -5.618028      1.250005
  H     -10.019641     -3.991185      1.025212
  H      -8.229191     -6.200632      3.140060
  H      -9.154466     -5.347495      4.352073
  H      -6.363539     -6.461790      6.295692
  H      -7.533779     -7.277531      5.255962
  H      -8.076601     -6.036105      6.379094
  H      -8.041356     -3.684015      5.771060
  H      -6.377622     -3.968359      6.268970
  H      -6.712543     -3.101033      4.754247
  H      -0.349943     -3.509558     10.781301
  H       0.545117     -2.379684      9.759575
  H      -1.041752     -1.943554     10.377165
  H      -1.143290     -2.583564      7.981408
  H      -2.156672     -3.576813      9.029316
  H      -0.323344     -6.725674      8.672861
  H      -1.678808     -5.906269      9.456922
  H      -0.036139     -5.643006     10.027754
  H       1.486307     -5.258458      7.506601
  H       1.524280     -4.205021      8.910594
  H       1.189798     -3.531148      7.311942
  H      -0.343715     -5.640481      6.303954
  H      -0.978858     -4.012426      6.179085
  H      -3.679883     -5.019361      8.204741
  H      -3.355285     -3.655890      7.124629
  H      -4.499249     -4.925247      6.631994
  H      -3.497404     -7.397120      6.395494
  H      -1.755631     -7.587244      6.614367
  H      -2.760375     -7.081159      7.964312
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.385356530176
  N      -3.672186     -3.329988      2.107969
  C      -3.724033     -4.217069      0.961865
  C      -2.941811     -5.510275      1.259460
  N      -3.514535     -6.112189      2.482581
  C      -4.768772     -6.835268      2.174921
  C      -5.638500     -6.849812      3.420604
  N      -5.736113     -5.488954      3.951392
  Mo     -4.013746     -4.450744      3.847149
  N      -2.694021     -5.464357      5.026987
  C      -1.761483     -6.215395      4.196574
  C      -2.552492     -7.012213      3.162594
  H      -1.138822     -6.925820      4.765050
  H      -1.052655     -5.545029      3.668174
  H      -3.118921     -7.781958      3.701683
  H      -1.892367     -7.512209      2.432427
  H      -6.613517     -7.283779      3.145399
  H      -5.193657     -7.534242      4.172700
  H      -5.306515     -6.286159      1.393773
  H      -4.560069     -7.854994      1.804844
  H      -3.353318     -3.780568      0.022146
  H      -4.777718     -4.480376      0.778327
  H      -1.895068     -5.248929      1.464412
  H      -2.967924     -6.223514      0.412652
  C       1.490144     -0.001230      1.653791
  C       0.308318     -0.954197      1.866206
  C      -0.665329     -1.091864      0.677177
  C      -1.291764      0.273423      0.339444
  C       0.105608     -1.568879     -0.571176
  C      -1.749179     -2.187606      0.916010
  C      -2.602039     -2.300922      2.209446
  C      -1.729316     -2.724240      3.424753
  C      -3.315691     -0.959707      2.497326
  C      -7.492505     -2.635806      0.806227
  C      -7.357705     -3.822332      1.764271
  C      -8.578351     -4.102624      2.665608
  C      -9.089736     -2.809380      3.327985
  C      -9.734127     -4.654088      1.804732
  C      -8.267751     -5.219128      3.708246
  C      -7.003997     -5.224283      4.642714
  C      -7.277343     -6.317910      5.714315
  C      -6.904672     -3.893038      5.401255
  C      -0.503360     -2.721421      9.984113
  C      -1.166223     -3.337944      8.746381
  C      -0.505953     -4.623019      8.192944
  C      -0.675665     -5.780035      9.188709
  C       1.003959     -4.378439      7.997469
  C      -1.052985     -4.968661      6.777574
  C      -2.473474     -5.547361      6.477401
  C      -3.592203     -4.729617      7.140483
  C      -2.623041     -7.018973      6.942705
  H       1.151182      1.016395      1.425760
  H       2.093573      0.044379      2.569418
  H       2.144078     -0.340123      0.841670
  H       0.709033     -1.949953      2.108874
  H      -0.255782     -0.603721      2.740684
  H      -2.120510      0.153853     -0.370297
  H      -1.671961      0.782589      1.230993
  H      -0.546831      0.927828     -0.129851
  H       0.670992     -2.486424     -0.357826
  H       0.808806     -0.803849     -0.920841
  H      -0.592733     -1.781130     -1.391820
  H      -2.453272     -2.073194      0.078074
  H      -1.245136     -3.157790      0.781359
  H      -1.425179     -1.888335      4.065575
  H      -0.828416     -3.260122      3.105198
  H      -2.353200     -3.424602      4.033087
  H      -4.159077     -1.145260      3.174148
  H      -2.647048     -0.217326      2.951361
  H      -3.728496     -0.548965      1.568105
  H      -6.581350     -2.546629      0.199751
  H      -8.342886     -2.754327      0.121846
  H      -7.618156     -1.693915      1.353138
  H      -6.473580     -3.665779      2.393731
  H      -7.170174     -4.732276      1.171819
  H      -9.624532     -2.194487      2.593225
  H      -9.792927     -3.046174      4.137036
  H      -8.276725     -2.204852      3.741111
  H     -10.601882     -4.893751      2.434720
  H      -9.431294     -5.569101      1.277790
  H     -10.054723     -3.918495      1.056227
  H      -8.259940     -6.169192      3.152585
  H      -9.138984     -5.270943      4.379872
  H      -6.363157     -6.498050      6.294902
  H      -7.595109     -7.266758      5.265102
  H      -8.066901     -5.987401      6.400467
  H      -7.887705     -3.605974      5.789156
  H      -6.220388     -3.998438      6.251737
  H      -6.535024     -3.106588      4.733624
  H      -0.417075     -3.450558     10.799453
  H       0.496075     -2.330823      9.760637
  H      -1.113478     -1.884926     10.348415
  H      -1.178383     -2.581682      7.946067
  H      -2.208505     -3.562117      9.003523
  H      -0.338741     -6.725400      8.745577
  H      -1.721472     -5.892554      9.498303
  H      -0.075433     -5.601298     10.090003
  H       1.481706     -5.265310      7.560479
  H       1.500277     -4.170073      8.952679
  H       1.177911     -3.529603      7.321894
  H      -0.336924     -5.681559      6.341234
  H      -0.979693     -4.049679      6.173532
  H      -3.712052     -4.990978      8.197467
  H      -3.386116     -3.656456      7.061335
  H      -4.525782     -4.958408      6.609532
  H      -3.502897     -7.450651      6.446868
  H      -1.748067     -7.628795      6.686011
  H      -2.772811     -7.086403      8.024769
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.392442839439
  N      -3.696183     -3.377144      2.165062
  C      -3.749930     -4.249141      0.996946
  C      -2.970538     -5.545256      1.266774
  N      -3.540512     -6.165583      2.494164
  C      -4.814172     -6.881218      2.188946
  C      -5.684501     -6.896782      3.432580
  N      -5.751252     -5.530081      3.961345
  Mo     -4.027112     -4.524534      3.869936
  N      -2.705506     -5.537332      5.028615
  C      -1.772991     -6.296549      4.196499
  C      -2.574002     -7.083161      3.168830
  H      -1.152655     -7.011636      4.767198
  H      -1.059434     -5.630492      3.668377
  H      -3.150146     -7.852614      3.702142
  H      -1.928227     -7.583051      2.424489
  H      -6.671126     -7.307729      3.153191
  H      -5.258647     -7.595369      4.183614
  H      -5.344107     -6.318288      1.409123
  H      -4.609953     -7.898718      1.808147
  H      -3.383582     -3.792817      0.064437
  H      -4.805997     -4.508833      0.807308
  H      -1.919592     -5.294870      1.473396
  H      -3.004363     -6.254754      0.415310
  C       1.410258      0.044991      1.660219
  C       0.249372     -0.933177      1.883122
  C      -0.767361     -1.048564      0.725137
  C      -1.426619      0.319114      0.456374
  C      -0.035959     -1.474259     -0.566064
  C      -1.828688     -2.167867      0.967864
  C      -2.633861     -2.328952      2.283436
  C      -1.716549     -2.776684      3.460827
  C      -3.357839     -1.016208      2.653901
  C      -7.285101     -2.771690      0.687297
  C      -7.236481     -3.910424      1.710975
  C      -8.483891     -4.074666      2.609637
  C      -8.914638     -2.722248      3.215058
  C      -9.663959     -4.592930      1.760216
  C      -8.252829     -5.157721      3.706273
  C      -7.005176     -5.183449      4.651313
  C      -7.328567     -6.221510      5.759247
  C      -6.815035     -3.823207      5.344704
  C      -0.481379     -2.685658      9.918848
  C      -1.151610     -3.329277      8.697379
  C      -0.492193     -4.625981      8.163381
  C      -0.645373     -5.761804      9.189755
  C       1.015137     -4.379537      7.943833
  C      -1.056112     -5.003592      6.760131
  C      -2.478839     -5.589192      6.487051
  C      -3.594654     -4.749894      7.125727
  C      -2.622512     -7.048719      6.984790
  H       1.051652      1.069398      1.476834
  H       2.051586      0.073843      2.554713
  H       2.042568     -0.253897      0.810559
  H       0.669818     -1.934093      2.082271
  H      -0.289516     -0.623437      2.792228
  H      -2.280592      0.210992     -0.231099
  H      -1.788398      0.794595      1.378794
  H      -0.707447      1.006185     -0.015192
  H       0.549209     -2.394690     -0.404354
  H       0.648226     -0.687769     -0.918346
  H      -0.762640     -1.669817     -1.371455
  H      -2.562422     -2.040656      0.153632
  H      -1.316987     -3.129468      0.784623
  H      -1.399334     -1.956337      4.119325
  H      -0.822809     -3.308405      3.105994
  H      -2.308493     -3.487953      4.084082
  H      -4.162265     -1.246903      3.371132
  H      -2.682711     -0.272308      3.105385
  H      -3.829305     -0.575894      1.762115
  H      -6.358696     -2.766416      0.090790
  H      -8.132100     -2.871339     -0.010336
  H      -7.362260     -1.790583      1.179936
  H      -6.351178     -3.773603      2.347447
  H      -7.088599     -4.864685      1.172670
  H      -9.399940     -2.096262      2.450495
  H      -9.642788     -2.878930      4.027144
  H      -8.065688     -2.153540      3.620320
  H     -10.555997     -4.750458      2.389246
  H      -9.412418     -5.552026      1.278483
  H      -9.933245     -3.872761      0.971633
  H      -8.291037     -6.137799      3.198039
  H      -9.137971     -5.132370      4.366893
  H      -6.422896     -6.423357      6.352775
  H      -7.687687     -7.174190      5.340360
  H      -8.108237     -5.833062      6.432715
  H      -7.775624     -3.448863      5.726288
  H      -6.127848     -3.923346      6.197348
  H      -6.396987     -3.082159      4.642274
  H      -0.386659     -3.397392     10.754159
  H       0.520961     -2.298352      9.683977
  H      -1.088046     -1.838467     10.274764
  H      -1.175158     -2.590465      7.876677
  H      -2.196367     -3.549438      8.961546
  H      -0.307311     -6.720797      8.767195
  H      -1.690296     -5.876834      9.515724
  H      -0.035962     -5.559581     10.084580
  H       1.493178     -5.277584      7.520592
  H       1.526324     -4.143482      8.889323
  H       1.180058     -3.544004      7.243086
  H      -0.341230     -5.725927      6.328384
  H      -0.989184     -4.095969      6.133939
  H      -3.703923     -4.964009      8.198284
  H      -3.407453     -3.673014      6.998161
  H      -4.538946     -5.006471      6.622097
  H      -3.511542     -7.496382      6.512070
  H      -1.747276     -7.665011      6.727702
  H      -2.754623     -7.094672      8.074201
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.396851657009
  N      -3.648868     -3.460470      2.170737
  C      -3.675522     -4.328925      0.993187
  C      -2.903070     -5.620535      1.268378
  N      -3.496155     -6.242000      2.490391
  C      -4.777947     -6.951442      2.163852
  C      -5.673450     -6.956971      3.387873
  N      -5.720948     -5.587091      3.909638
  Mo     -4.000256     -4.609897      3.847881
  N      -2.693723     -5.604017      5.017860
  C      -1.748936     -6.379913      4.212124
  C      -2.541120     -7.167914      3.184429
  H      -1.143377     -7.091858      4.804224
  H      -1.021093     -5.724128      3.691515
  H      -3.137259     -7.930356      3.706463
  H      -1.896501     -7.674150      2.443362
  H      -6.664710     -7.348516      3.092863
  H      -5.277243     -7.662579      4.148096
  H      -5.281099     -6.382454      1.370627
  H      -4.567934     -7.968726      1.785817
  H      -3.294960     -3.863323      0.071434
  H      -4.726280     -4.589319      0.779575
  H      -1.854310     -5.378778      1.497710
  H      -2.925623     -6.335855      0.421716
  C       1.375792      0.080658      1.669259
  C       0.242669     -0.927504      1.892941
  C      -0.790538     -1.047572      0.749128
  C      -1.488324      0.307720      0.515841
  C      -0.069424     -1.433577     -0.559697
  C      -1.823275     -2.194021      0.989364
  C      -2.603033     -2.389946      2.310592
  C      -1.661170     -2.837423      3.470008
  C      -3.353328     -1.109974      2.724435
  C      -7.400218     -2.657343      0.672633
  C      -7.288369     -3.814869      1.668002
  C      -8.489611     -4.010691      2.618681
  C      -8.891036     -2.669961      3.268373
  C      -9.703655     -4.513345      1.810822
  C      -8.221691     -5.111811      3.690700
  C      -6.959018     -5.183056      4.610157
  C      -7.299504     -6.213046      5.713003
  C      -6.683912     -3.834015      5.296240
  C      -0.542753     -2.612758      9.854517
  C      -1.189848     -3.291480      8.641277
  C      -0.516700     -4.599286      8.150527
  C      -0.674576     -5.706387      9.207186
  C       0.990664     -4.350054      7.938708
  C      -1.066639     -5.017333      6.752923
  C      -2.483765     -5.614421      6.486066
  C      -3.605648     -4.759815      7.082313
  C      -2.626259     -7.056869      7.020240
  H       0.993799      1.101606      1.508943
  H       2.034722      0.112832      2.551690
  H       2.002477     -0.184175      0.802951
  H       0.685574     -1.923515      2.070933
  H      -0.288820     -0.650624      2.817655
  H      -2.349443      0.190497     -0.162550
  H      -1.853185      0.757947      1.450904
  H      -0.795122      1.025094      0.048601
  H       0.538089     -2.344393     -0.422963
  H       0.593359     -0.626919     -0.909814
  H      -0.802520     -1.632356     -1.359739
  H      -2.569596     -2.071743      0.184779
  H      -1.295379     -3.142638      0.782468
  H      -1.345405     -2.019568      4.133358
  H      -0.767642     -3.361528      3.101357
  H      -2.222381     -3.553864      4.112719
  H      -4.126045     -1.379646      3.465153
  H      -2.689885     -0.352492      3.172180
  H      -3.868407     -0.664828      1.858405
  H      -6.500924     -2.618425      0.036852
  H      -8.274479     -2.750407      0.006841
  H      -7.471812     -1.686405      1.188334
  H      -6.377557     -3.675665      2.266245
  H      -7.146561     -4.758990      1.108520
  H      -9.403776     -2.023313      2.538591
  H      -9.586505     -2.839163      4.107638
  H      -8.025495     -2.110306      3.652953
  H     -10.570891     -4.683861      2.471873
  H      -9.472111     -5.464263      1.301711
  H     -10.007399     -3.779527      1.046630
  H      -8.293135     -6.088425      3.177623
  H      -9.089898     -5.081462      4.375411
  H      -6.393426     -6.452649      6.292977
  H      -7.695923     -7.149857      5.288995
  H      -8.058069     -5.808053      6.402616
  H      -7.613303     -3.403031      5.699007
  H      -5.983473     -3.962349      6.134809
  H      -6.239109     -3.108019      4.590082
  H      -0.457225     -3.299159     10.713078
  H       0.463934     -2.228481      9.629121
  H      -1.154694     -1.756847     10.181699
  H      -1.207602     -2.577559      7.797575
  H      -2.239938     -3.508543      8.889654
  H      -0.325996     -6.677039      8.818665
  H      -1.722684     -5.822662      9.525676
  H      -0.078006     -5.476398     10.104965
  H       1.478779     -5.257520      7.546062
  H       1.493985     -4.081227      8.880608
  H       1.159801     -3.534314      7.214493
  H      -0.344961     -5.747885      6.344710
  H      -0.996392     -4.126424      6.102908
  H      -3.717235     -4.925142      8.164515
  H      -3.438401     -3.684692      6.907976
  H      -4.551038     -5.046830      6.596618
  H      -3.513171     -7.523396      6.560215
  H      -1.747377     -7.676226      6.780280
  H      -2.758064     -7.077046      8.111538
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.400528539959
  N      -3.662381     -3.504153      2.231465
  C      -3.687615     -4.365136      1.046452
  C      -2.933408     -5.665589      1.316262
  N      -3.534544     -6.283039      2.538103
  C      -4.826522     -6.978725      2.209090
  C      -5.735206     -6.962096      3.423624
  N      -5.751510     -5.588576      3.931782
  Mo     -4.022517     -4.654340      3.888385
  N      -2.715462     -5.648697      5.048034
  C      -1.782777     -6.444200      4.247229
  C      -2.589816     -7.224098      3.228493
  H      -1.188383     -7.160300      4.844657
  H      -1.045017     -5.802528      3.723577
  H      -3.199393     -7.976588      3.747999
  H      -1.961237     -7.738355      2.479612
  H      -6.733281     -7.326057      3.116541
  H      -5.371742     -7.674018      4.193785
  H      -5.310143     -6.405143      1.408412
  H      -4.623059     -7.998584      1.835307
  H      -3.298894     -3.894743      0.131083
  H      -4.739343     -4.610610      0.823635
  H      -1.881886     -5.443484      1.550940
  H      -2.965402     -6.382310      0.472058
  C       1.278873      0.142211      1.693690
  C       0.176562     -0.894737      1.922351
  C      -0.886480     -1.007708      0.806247
  C      -1.622248      0.334788      0.629923
  C      -0.194845     -1.342490     -0.530977
  C      -1.887974     -2.180558      1.045673
  C      -2.627534     -2.421439      2.379156
  C      -1.648237     -2.875771      3.504146
  C      -3.393647     -1.173831      2.848186
  C      -7.230508     -2.771798      0.549358
  C      -7.187010     -3.880052      1.601234
  C      -8.421201     -3.994536      2.521906
  C      -8.787999     -2.614769      3.103844
  C      -9.629699     -4.486911      1.702158
  C      -8.221997     -5.055248      3.645457
  C      -6.989827     -5.119908      4.599365
  C      -7.373308     -6.097463      5.731109
  C      -6.689828     -3.750572      5.225927
  C      -0.438928     -2.614348      9.797097
  C      -1.113115     -3.299720      8.605924
  C      -0.458323     -4.615767      8.113193
  C      -0.592771     -5.708795      9.185102
  C       1.042366     -4.375152      7.858496
  C      -1.048192     -5.045792      6.736750
  C      -2.473503     -5.638818      6.516669
  C      -3.572026     -4.777657      7.131846
  C      -2.607953     -7.071913      7.068852
  H       0.872671      1.157977      1.572220
  H       1.964332      0.167695      2.554541
  H       1.884611     -0.082342      0.802885
  H       0.642395     -1.885258      2.062281
  H      -0.332468     -0.657916      2.869400
  H      -2.496637      0.214357     -0.028652
  H      -1.975535      0.749183      1.584444
  H      -0.961652      1.083345      0.166992
  H       0.433292     -2.242857     -0.435345
  H       0.441451     -0.514926     -0.877197
  H      -0.943455     -1.535705     -1.316258
  H      -2.655307     -2.055593      0.262654
  H      -1.348748     -3.112721      0.802434
  H      -1.316214     -2.060061      4.161618
  H      -0.765241     -3.393699      3.104601
  H      -2.175518     -3.596237      4.174926
  H      -4.122382     -1.480153      3.617332
  H      -2.735343     -0.406961      3.284080
  H      -3.959964     -0.726200      2.017356
  H      -6.310932     -2.788161     -0.056452
  H      -8.083195     -2.867696     -0.141428
  H      -7.288155     -1.775476      1.013466
  H      -6.290751     -3.737220      2.220642
  H      -7.052627     -4.854391      1.096160
  H      -9.250256     -1.977649      2.334873
  H      -9.513708     -2.719733      3.926331
  H      -7.914317     -2.074882      3.493782
  H     -10.520332     -4.597420      2.342338
  H      -9.420120     -5.465826      1.241556
  H      -9.885620     -3.778154      0.899811
  H      -8.307896     -6.052326      3.178272
  H      -9.110549     -4.970877      4.297905
  H      -6.487485     -6.334067      6.340443
  H      -7.776710     -7.040271      5.330320
  H      -8.140103     -5.658314      6.388535
  H      -7.611150     -3.271987      5.589310
  H      -6.010606     -3.850812      6.082779
  H      -6.213350     -3.068151      4.498088
  H      -0.340340     -3.290689     10.660751
  H       0.565654     -2.240649      9.550637
  H      -1.035259     -1.750919     10.129679
  H      -1.146555     -2.596442      7.754913
  H      -2.159264     -3.506935      8.873855
  H      -0.256932     -6.684696      8.801736
  H      -1.631574     -5.820189      9.530413
  H       0.024409     -5.471364     10.065443
  H       1.516702     -5.288248      7.465472
  H       1.572317     -4.094919      8.780705
  H       1.195860     -3.570964      7.119831
  H      -0.342368     -5.782664      6.315303
  H      -0.990645     -4.162687      6.076847
  H      -3.638791     -4.912954      8.221237
  H      -3.427220     -3.706711      6.922000
  H      -4.534401     -5.087117      6.700127
  H      -3.511715     -7.538648      6.646137
  H      -1.742254     -7.697465      6.804474
  H      -2.700649     -7.083405      8.163274
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.403314182097
  N      -3.629347     -3.559312      2.232739
  C      -3.636193     -4.418460      1.047380
  C      -2.913076     -5.733175      1.335677
  N      -3.544136     -6.336503      2.548593
  C      -4.841901     -7.011993      2.200515
  C      -5.773599     -6.967654      3.398630
  N      -5.763941     -5.595647      3.904944
  Mo     -4.022510     -4.700390      3.877483
  N      -2.733860     -5.691682      5.055683
  C      -1.813085     -6.520856      4.275695
  C      -2.627033     -7.291604      3.253483
  H      -1.246415     -7.244431      4.888458
  H      -1.051770     -5.903840      3.755937
  H      -3.259039     -8.027539      3.768792
  H      -2.004541     -7.822468      2.511442
  H      -6.775176     -7.304636      3.074865
  H      -5.442949     -7.687245      4.176010
  H      -5.297982     -6.437140      1.385716
  H      -4.646494     -8.037289      1.838526
  H      -3.217655     -3.952852      0.143146
  H      -4.685949     -4.643856      0.796513
  H      -1.861818     -5.533485      1.589036
  H      -2.945506     -6.453255      0.495028
  C       1.222182      0.214500      1.711156
  C       0.154079     -0.856466      1.933422
  C      -0.927996     -0.967551      0.836882
  C      -1.703629      0.356953      0.712106
  C      -0.255630     -1.246389     -0.521994
  C      -1.894713     -2.171487      1.063335
  C      -2.609686     -2.465547      2.399538
  C      -1.608688     -2.929115      3.497710
  C      -3.394664     -1.249289      2.916457
  C      -7.156945     -2.814521      0.525009
  C      -7.152302     -3.899217      1.599988
  C      -8.395592     -3.967210      2.511565
  C      -8.725788     -2.575439      3.084696
  C      -9.614082     -4.430684      1.690588
  C      -8.222372     -5.025882      3.635432
  C      -6.989061     -5.105079      4.583065
  C      -7.377835     -6.071457      5.722320
  C      -6.652069     -3.743996      5.199251
  C      -0.400571     -2.565518      9.718563
  C      -1.084035     -3.269927      8.546324
  C      -0.454041     -4.611216      8.091641
  C      -0.601913     -5.668181      9.195074
  C       1.048458     -4.402160      7.825216
  C      -1.055228     -5.070823      6.729907
  C      -2.488522     -5.651554      6.525179
  C      -3.578948     -4.767237      7.118466
  C      -2.643570     -7.070251      7.107683
  H       0.786860      1.220683      1.626603
  H       1.925189      0.235462      2.556529
  H       1.813116      0.031959      0.802466
  H       0.647036     -1.837328      2.036600
  H      -0.340114     -0.661632      2.896537
  H      -2.583672      0.229623      0.064443
  H      -2.053698      0.731354      1.682568
  H      -1.074025      1.137957      0.262339
  H       0.395475     -2.132160     -0.464334
  H       0.352636     -0.394820     -0.856140
  H      -1.013337     -1.436171     -1.297658
  H      -2.676000     -2.046392      0.295354
  H      -1.337520     -3.082832      0.788193
  H      -1.259524     -2.112542      4.144637
  H      -0.735814     -3.444139      3.074409
  H      -2.112023     -3.649901      4.187139
  H      -4.087464     -1.589919      3.702571
  H      -2.745257     -0.474060      3.347763
  H      -3.999030     -0.801036      2.115563
  H      -6.234172     -2.869440     -0.071662
  H      -8.004338     -2.902108     -0.171233
  H      -7.191622     -1.807948      0.965770
  H      -6.256889     -3.766515      2.225103
  H      -7.036530     -4.885925      1.117368
  H      -9.159987     -1.928040      2.309722
  H      -9.461568     -2.653432      3.899624
  H      -7.840372     -2.062174      3.480520
  H     -10.509185     -4.512182      2.326738
  H      -9.430497     -5.417070      1.237772
  H      -9.846882     -3.721501      0.883470
  H      -8.324330     -6.021638      3.171298
  H      -9.110240     -4.927208      4.285491
  H      -6.494224     -6.314012      6.330218
  H      -7.790012     -7.011186      5.326188
  H      -8.139121     -5.625317      6.379589
  H      -7.555379     -3.243061      5.573448
  H      -5.962704     -3.854690      6.047726
  H      -6.174522     -3.076023      4.461823
  H      -0.319206     -3.218034     10.600636
  H       0.611947     -2.221020      9.466576
  H      -0.978307     -1.681087     10.024351
  H      -1.102665     -2.591444      7.676062
  H      -2.134066     -3.448110      8.814597
  H      -0.280564     -6.658904      8.841909
  H      -1.640528     -5.754638      9.543704
  H       0.018459     -5.413328     10.066912
  H       1.507390     -5.333463      7.460867
  H       1.585463     -4.100516      8.735065
  H       1.211787     -3.625517      7.061411
  H      -0.360990     -5.826248      6.325815
  H      -0.985866     -4.206290      6.048850
  H      -3.628877     -4.857246      8.212186
  H      -3.440283     -3.707042      6.862280
  H      -4.549040     -5.096138      6.717341
  H      -3.558478     -7.528310      6.702743
  H      -1.792873     -7.716069      6.848661
  H      -2.725922     -7.060457      8.201694
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.405748081824
  N      -3.585875     -3.606890      2.241994
  C      -3.573034     -4.464493      1.058823
  C      -2.885656     -5.794130      1.370430
  N      -3.550357     -6.380798      2.571623
  C      -4.849993     -7.036280      2.202015
  C      -5.806766     -6.964293      3.381399
  N      -5.777981     -5.593974      3.887180
  Mo     -4.019540     -4.734831      3.878288
  N      -2.747546     -5.723974      5.078344
  C      -1.841891     -6.585833      4.317211
  C      -2.662734     -7.347456      3.291710
  H      -1.303218     -7.317651      4.943845
  H      -1.057865     -5.994435      3.800508
  H      -3.314319     -8.066326      3.806577
  H      -2.044088     -7.896099      2.559675
  H      -6.808348     -7.276540      3.035274
  H      -5.509434     -7.691523      4.165356
  H      -5.277918     -6.462521      1.371344
  H      -4.664255     -8.068208      1.855222
  H      -3.116703     -4.007352      0.168565
  H      -4.619683     -4.668060      0.773566
  H      -1.835571     -5.615460      1.643188
  H      -2.917281     -6.516204      0.531616
  C       1.175450      0.285747      1.727765
  C       0.138135     -0.814596      1.949389
  C      -0.956789     -0.936028      0.867846
  C      -1.767773      0.369338      0.774258
  C      -0.300158     -1.176420     -0.505782
  C      -1.888657     -2.168215      1.089572
  C      -2.581830     -2.506546      2.428074
  C      -1.563043     -2.975248      3.502783
  C      -3.385566     -1.318423      2.982482
  C      -7.155258     -2.808079      0.489808
  C      -7.151113     -3.879370      1.577973
  C      -8.401274     -3.947405      2.478732
  C      -8.739898     -2.557139      3.048884
  C      -9.613127     -4.410574      1.647394
  C      -8.231895     -5.008734      3.599903
  C      -7.003671     -5.090459      4.555729
  C      -7.406041     -6.050910      5.696823
  C      -6.655245     -3.733923      5.170323
  C      -0.328087     -2.535573      9.651361
  C      -1.025393     -3.251808      8.495245
  C      -0.424678     -4.616521      8.071809
  C      -0.586720     -5.642193      9.201246
  C       1.079693     -4.443855      7.789998
  C      -1.044337     -5.096807      6.726615
  C      -2.489441     -5.653927      6.544643
  C      -3.561063     -4.738401      7.126249
  C      -2.669051     -7.055701      7.162454
  H       0.712409      1.280583      1.665428
  H       1.890290      0.311017      2.562469
  H       1.755226      0.131136      0.807497
  H       0.656375     -1.784351      2.029893
  H      -0.345973     -0.647788      2.922275
  H      -2.649935      0.229248      0.132919
  H      -2.117407      0.715621      1.754194
  H      -1.163908      1.174378      0.332863
  H       0.372765     -2.046704     -0.473689
  H       0.281800     -0.305326     -0.834878
  H      -1.065400     -1.371451     -1.271988
  H      -2.683351     -2.052718      0.333755
  H      -1.311533     -3.060331      0.793507
  H      -1.193932     -2.152474      4.130870
  H      -0.700458     -3.490878      3.058665
  H      -2.045431     -3.692216      4.208014
  H      -4.047871     -1.685884      3.782766
  H      -2.745729     -0.532984      3.407909
  H      -4.021495     -0.876287      2.204148
  H      -6.226471     -2.863277     -0.095911
  H      -7.994374     -2.913252     -0.213408
  H      -7.204024     -1.796980      0.917858
  H      -6.262582     -3.730954      2.208833
  H      -7.021627     -4.870283      1.108944
  H      -9.162205     -1.910298      2.267357
  H      -9.488231     -2.635952      3.851543
  H      -7.860390     -2.045073      3.457542
  H     -10.512503     -4.494004      2.276454
  H      -9.425151     -5.395623      1.194502
  H      -9.839376     -3.700359      0.840020
  H      -8.327260     -6.001471      3.129348
  H      -9.124568     -4.918386      4.244015
  H      -6.530444     -6.290523      6.316536
  H      -7.812725     -6.992266      5.299916
  H      -8.175755     -5.602640      6.341689
  H      -7.553251     -3.223024      5.542386
  H      -5.969089     -3.851935      6.020990
  H      -6.172869     -3.075016      4.430484
  H      -0.263310     -3.169508     10.547600
  H       0.691966     -2.220414      9.393157
  H      -0.886167     -1.631698      9.934566
  H      -1.029603     -2.593083      7.610039
  H      -2.079199     -3.400593      8.765753
  H      -0.283005     -6.646125      8.871891
  H      -1.625568     -5.701755      9.553371
  H       0.039927     -5.375745     10.064546
  H       1.518510     -5.393246      7.449559
  H       1.627931     -4.127202      8.687360
  H       1.251992     -3.692633      7.003774
  H      -0.368636     -5.874980      6.335808
  H      -0.960926     -4.249588      6.026813
  H      -3.581148     -4.781345      8.223290
  H      -3.421111     -3.692065      6.820205
  H      -4.543302     -5.079128      6.766031
  H      -3.601909     -7.497231      6.782136
  H      -1.840217     -7.729303      6.905271
  H      -2.732383     -7.019806      8.256863
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.407927614451
  N      -3.548301     -3.656853      2.242772
  C      -3.514689     -4.516282      1.063485
  C      -2.860100     -5.856321      1.400583
  N      -3.557393     -6.425392      2.590718
  C      -4.857234     -7.063518      2.199715
  C      -5.835963     -6.969007      3.360860
  N      -5.794090     -5.599652      3.869390
  Mo     -4.019829     -4.767926      3.874409
  N      -2.760201     -5.748721      5.097999
  C      -1.869542     -6.644106      4.357336
  C      -2.696474     -7.399017      3.330016
  H      -1.359889     -7.383291      4.999501
  H      -1.062596     -6.080702      3.843726
  H      -3.365339     -8.099673      3.848326
  H      -2.079795     -7.967639      2.611732
  H      -6.835245     -7.262167      2.992699
  H      -5.566246     -7.703920      4.147933
  H      -5.259030     -6.491132      1.354596
  H      -4.681771     -8.101993      1.867650
  H      -3.019006     -4.071047      0.188453
  H      -4.555413     -4.702641      0.741350
  H      -1.812255     -5.693378      1.691604
  H      -2.888419     -6.581082      0.563735
  C       1.107514      0.359517      1.752386
  C       0.099016     -0.769893      1.965093
  C      -1.002911     -0.901201      0.892219
  C      -1.850202      0.383135      0.829175
  C      -0.357313     -1.100731     -0.493389
  C      -1.896010     -2.162793      1.103973
  C      -2.563243     -2.546816      2.444512
  C      -1.519727     -3.013757      3.492622
  C      -3.384372     -1.388456      3.036943
  C      -7.111156     -2.821969      0.457855
  C      -7.131088     -3.886126      1.554226
  C      -8.385504     -3.923382      2.451704
  C      -8.691323     -2.526885      3.023941
  C      -9.606749     -4.354123      1.615611
  C      -8.242315     -4.992134      3.570153
  C      -7.019964     -5.091062      4.532774
  C      -7.435714     -6.052957      5.669110
  C      -6.661940     -3.741788      5.157454
  C      -0.248066     -2.507449      9.587791
  C      -0.963789     -3.231309      8.447076
  C      -0.401513     -4.622750      8.058714
  C      -0.585703     -5.613737      9.215520
  C       1.105947     -4.496422      7.767214
  C      -1.037158     -5.121667      6.728009
  C      -2.495036     -5.648164      6.560196
  C      -3.547361     -4.696058      7.122493
  C      -2.707426     -7.030032      7.214090
  H       0.617658      1.342584      1.710442
  H       1.828716      0.387863      2.581554
  H       1.681220      0.232467      0.824083
  H       0.641564     -1.728162      2.025453
  H      -0.380606     -0.630731      2.944656
  H      -2.731351      0.231158      0.188799
  H      -2.203492      0.698886      1.818153
  H      -1.270213      1.212783      0.401474
  H       0.338634     -1.953602     -0.485548
  H       0.197645     -0.208717     -0.813819
  H      -1.127608     -1.301879     -1.253117
  H      -2.704291     -2.060782      0.360066
  H      -1.295193     -3.032335      0.787800
  H      -1.129122     -2.181828      4.096115
  H      -0.668397     -3.529264      3.024789
  H      -1.979430     -3.726337      4.214217
  H      -4.013859     -1.781596      3.852410
  H      -2.753890     -0.591206      3.454539
  H      -4.053632     -0.956338      2.281091
  H      -6.181815     -2.901598     -0.124389
  H      -7.950796     -2.917128     -0.246413
  H      -7.141396     -1.807067      0.879267
  H      -6.241071     -3.752103      2.185586
  H      -7.020009     -4.882520      1.092383
  H      -9.088742     -1.867668      2.239330
  H      -9.449717     -2.588544      3.818831
  H      -7.801271     -2.040679      3.441808
  H     -10.509016     -4.416639      2.243195
  H      -9.442401     -5.342552      1.160250
  H      -9.812197     -3.635780      0.809759
  H      -8.347242     -5.979863      3.091853
  H      -9.137734     -4.895336      4.209589
  H      -6.566562     -6.293196      6.298333
  H      -7.838241     -6.994036      5.266785
  H      -8.212966     -5.603972      6.304454
  H      -7.556260     -3.226812      5.534000
  H      -5.977935     -3.875824      6.007771
  H      -6.175582     -3.083649      4.420546
  H      -0.205432     -3.121946     10.498829
  H       0.781688     -2.229646      9.324568
  H      -0.780264     -1.580566      9.845730
  H      -0.947490     -2.593070      7.546834
  H      -2.022168     -3.342414      8.718495
  H      -0.304258     -6.632484      8.912342
  H      -1.625891     -5.640005      9.568105
  H       0.047267     -5.337545     10.071272
  H       1.519659     -5.466358      7.453673
  H       1.664842     -4.167329      8.653715
  H       1.293017     -3.773078      6.958407
  H      -0.381834     -5.926244      6.355956
  H      -0.931551     -4.293700      6.008740
  H      -3.545267     -4.693628      8.220536
  H      -3.395851     -3.665766      6.769141
  H      -4.540260     -5.038498      6.794333
  H      -3.657293     -7.450456      6.852111
  H      -1.901919     -7.734993      6.966153
  H      -2.757964     -6.965076      8.307994
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.410004359428
  N      -3.504683     -3.702714      2.252033
  C      -3.452713     -4.564712      1.075414
  C      -2.834133     -5.915622      1.435832
  N      -3.565360     -6.466304      2.614694
  C      -4.866965     -7.084254      2.202416
  C      -5.864808     -6.970422      3.345784
  N      -5.810125     -5.601885      3.859253
  Mo     -4.017760     -4.796410      3.878904
  N      -2.770738     -5.771364      5.123602
  C      -1.898649     -6.703076      4.403688
  C      -2.733504     -7.448604      3.375259
  H      -1.421233     -7.450825      5.061490
  H      -1.067207     -6.172193      3.894381
  H      -3.421973     -8.127410      3.897677
  H      -2.120324     -8.040458      2.672817
  H      -6.861387     -7.245037      2.955746
  H      -5.622444     -7.714002      4.133685
  H      -5.242083     -6.510236      1.345668
  H      -4.705766     -8.128937      1.882110
  H      -2.915627     -4.133944      0.217675
  H      -4.485211     -4.732971      0.715661
  H      -1.788955     -5.770311      1.745150
  H      -2.860193     -6.642247      0.600207
  C       1.037217      0.451303      1.746927
  C       0.061643     -0.706762      1.967034
  C      -1.053025     -0.861013      0.910413
  C      -1.939995      0.398063      0.874176
  C      -0.425039     -1.025802     -0.488136
  C      -1.901593     -2.153425      1.120969
  C      -2.535981     -2.583083      2.466291
  C      -1.464636     -3.050540      3.485066
  C      -3.368310     -1.454305      3.100075
  C      -7.074269     -2.818971      0.427130
  C      -7.107108     -3.876883      1.530933
  C      -8.372145     -3.905298      2.415114
  C      -8.674381     -2.506514      2.984717
  C      -9.587688     -4.326158      1.564941
  C      -8.249963     -4.978887      3.533434
  C      -7.039373     -5.088635      4.510278
  C      -7.473756     -6.050830      5.639557
  C      -6.681898     -3.743002      5.146135
  C      -0.148385     -2.495538      9.530512
  C      -0.887060     -3.222789      8.405104
  C      -0.373840     -4.643345      8.055181
  C      -0.588258     -5.595998      9.239652
  C       1.136974     -4.574859      7.758670
  C      -1.026541     -5.156970      6.737888
  C      -2.499838     -5.641174      6.580835
  C      -3.522967     -4.642576      7.120092
  C      -2.755184     -6.998916      7.271178
  H       0.519126      1.420668      1.718527
  H       1.769235      0.492693      2.566343
  H       1.599405      0.343389      0.808754
  H       0.630484     -1.650757      2.013824
  H      -0.407601     -0.585430      2.953967
  H      -2.822345      0.228496      0.239074
  H      -2.292865      0.688857      1.871519
  H      -1.387850      1.250284      0.453090
  H       0.296080     -1.857853     -0.502339
  H       0.097865     -0.113422     -0.807128
  H      -1.203173     -1.240848     -1.236554
  H      -2.726267     -2.071280      0.392105
  H      -1.275819     -2.997029      0.783831
  H      -1.049632     -2.213689      4.065088
  H      -0.628312     -3.568047      2.990995
  H      -1.905545     -3.758229      4.220124
  H      -3.963523     -1.872466      3.929900
  H      -2.744267     -0.647950      3.510517
  H      -4.070438     -1.030539      2.369151
  H      -6.138298     -2.904674     -0.144211
  H      -7.906961     -2.919387     -0.285099
  H      -7.108508     -1.801236      0.842363
  H      -6.223686     -3.740652      2.170829
  H      -6.992480     -4.876703      1.076385
  H      -9.052667     -1.843643      2.193042
  H      -9.447793     -2.563428      3.765834
  H      -7.787073     -2.028676      3.418322
  H     -10.496770     -4.382775      2.183877
  H      -9.425770     -5.315543      1.109623
  H      -9.778408     -3.604547      0.757904
  H      -8.353692     -5.963142      3.046837
  H      -9.152366     -4.881640      4.163150
  H      -6.613959     -6.288199      6.283630
  H      -7.868223     -6.993492      5.231930
  H      -8.262811     -5.600034      6.259531
  H      -7.578137     -3.227251      5.518632
  H      -6.007101     -3.889964      6.001422
  H      -6.185685     -3.084422      4.416226
  H      -0.133337     -3.087535     10.457465
  H       0.892317     -2.264223      9.264063
  H      -0.647097     -1.542503      9.759754
  H      -0.844003     -2.607410      7.489537
  H      -1.949989     -3.287082      8.675485
  H      -0.335982     -6.630505      8.964174
  H      -1.629697     -5.581805      9.590407
  H       0.052034     -5.314003     10.088424
  H       1.518553     -5.566906      7.473380
  H       1.707517     -4.237792      8.635274
  H       1.344426     -3.881568      6.928376
  H      -0.396967     -5.992037      6.387977
  H      -0.891745     -4.351014      5.998434
  H      -3.501510     -4.596218      8.217142
  H      -3.347626     -3.632007      6.721106
  H      -4.528389     -4.972596      6.819629
  H      -3.723347     -7.391472      6.925554
  H      -1.978217     -7.739790      7.034913
  H      -2.793366     -6.903408      8.363665
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.412090395056
  N      -3.464555     -3.751296      2.263834
  C      -3.398317     -4.614476      1.087477
  C      -2.813665     -5.975445      1.465447
  N      -3.574417     -6.509879      2.634819
  C      -4.879129     -7.107788      2.204809
  C      -5.891500     -6.978546      3.333167
  N      -5.824022     -5.611255      3.853058
  Mo     -4.014588     -4.829366      3.884584
  N      -2.776171     -5.797637      5.143030
  C      -1.924956     -6.765523      4.443174
  C      -2.769548     -7.500939      3.415246
  H      -1.478500     -7.520673      5.115314
  H      -1.071009     -6.268264      3.937464
  H      -3.477498     -8.156887      3.941249
  H      -2.162432     -8.115923      2.727448
  H      -6.885580     -7.235957      2.924665
  H      -5.674476     -7.730719      4.120257
  H      -5.229988     -6.529735      1.340209
  H      -4.733185     -8.157362      1.892101
  H      -2.823596     -4.197272      0.247283
  H      -4.421870     -4.765183      0.694796
  H      -1.770922     -5.847516      1.790094
  H      -2.839541     -6.703139      0.630648
  C       0.952581      0.533068      1.757191
  C       0.010590     -0.654339      1.973681
  C      -1.117167     -0.823102      0.932729
  C      -2.043165      0.408741      0.937110
  C      -0.510480     -0.942457     -0.480204
  C      -1.919542     -2.145453      1.134481
  C      -2.510192     -2.622249      2.484975
  C      -1.403173     -3.091401      3.464874
  C      -3.346584     -1.525560      3.167618
  C      -7.011257     -2.820517      0.402892
  C      -7.068102     -3.875127      1.510042
  C      -8.343180     -3.884507      2.381049
  C      -8.627722     -2.481168      2.949684
  C      -9.556826     -4.284011      1.517458
  C      -8.251988     -4.963177      3.499339
  C      -7.055686     -5.090764      4.491720
  C      -7.512925     -6.052104      5.612170
  C      -6.697195     -3.749702      5.139992
  C      -0.059977     -2.470491      9.451290
  C      -0.813401     -3.210212      8.342326
  C      -0.350993     -4.660905      8.049148
  C      -0.607715     -5.562560      9.265682
  C       1.163958     -4.657435      7.762348
  C      -1.013143     -5.196944      6.744947
  C      -2.501035     -5.634772      6.594840
  C      -3.488906     -4.583627      7.101507
  C      -2.803985     -6.961597      7.325208
  H       0.408122      1.488618      1.751068
  H       1.695072      0.580676      2.567072
  H       1.503001      0.452729      0.808949
  H       0.605010     -1.583536      1.998378
  H      -0.447175     -0.558961      2.969417
  H      -2.928014      0.227473      0.308005
  H      -2.392529      0.665711      1.945668
  H      -1.521090      1.286699      0.529677
  H       0.234425     -1.752518     -0.523737
  H      -0.020609     -0.008517     -0.790584
  H      -1.296887     -1.166175     -1.217867
  H      -2.763369     -2.080406      0.425628
  H      -1.271934     -2.960261      0.769027
  H      -0.960811     -2.253750      4.023024
  H      -0.587314     -3.610723      2.938025
  H      -1.824156     -3.795772      4.212675
  H      -3.901001     -1.970238      4.013208
  H      -2.726160     -0.711797      3.569266
  H      -4.085602     -1.109262      2.468849
  H      -6.069698     -2.919154     -0.157919
  H      -7.837755     -2.914424     -0.317791
  H      -7.038750     -1.801065      0.815236
  H      -6.190360     -3.748022      2.159239
  H      -6.960199     -4.877966      1.059664
  H      -8.981909     -1.809964      2.153317
  H      -9.414646     -2.526704      3.718396
  H      -7.738671     -2.020194      3.398351
  H     -10.472733     -4.326960      2.127949
  H      -9.406439     -5.275343      1.061597
  H      -9.727499     -3.557518      0.709785
  H      -8.361187     -5.943828      3.005939
  H      -9.161772     -4.856804      4.117017
  H      -6.663861     -6.290191      6.270901
  H      -7.903037     -6.994480      5.198984
  H      -8.311600     -5.596671      6.216904
  H      -7.595305     -3.231809      5.506084
  H      -6.033948     -3.910817      6.001441
  H      -6.186451     -3.090343      4.420413
  H      -0.081130     -3.027298     10.399908
  H       0.992628     -2.291293      9.190546
  H      -0.523591     -1.490281      9.636577
  H      -0.734434     -2.629636      7.406411
  H      -1.881432     -3.222443      8.601272
  H      -0.386905     -6.613979      9.028805
  H      -1.651720     -5.501900      9.604876
  H       0.034183     -5.270797     10.110196
  H       1.511957     -5.672583      7.517025
  H       1.740016     -4.307887      8.630870
  H       1.400369     -4.002811      6.908395
  H      -0.410183     -6.064530      6.427809
  H      -0.844917     -4.420659      5.980537
  H      -3.453397     -4.491316      8.195443
  H      -3.282512     -3.597651      6.656401
  H      -4.507048     -4.892202      6.823216
  H      -3.789016     -7.325278      6.994718
  H      -2.057692     -7.738916      7.105656
  H      -2.831157     -6.832400      8.414892
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.414221848782
  N      -3.423054     -3.798316      2.287455
  C      -3.346202     -4.657639      1.106424
  C      -2.794882     -6.029779      1.492997
  N      -3.582943     -6.552966      2.651845
  C      -4.891337     -7.129839      2.203881
  C      -5.916475     -6.991135      3.318241
  N      -5.837606     -5.626919      3.849607
  Mo     -4.011113     -4.866785      3.896768
  N      -2.779983     -5.832471      5.159635
  C      -1.949535     -6.832910      4.478326
  C      -2.803678     -7.554872      3.448956
  H      -1.532744     -7.595862      5.162211
  H      -1.074929     -6.367667      3.977840
  H      -3.531382     -8.189239      3.974658
  H      -2.203571     -8.190232      2.773473
  H      -6.907724     -7.231393      2.891916
  H      -5.724957     -7.753709      4.101938
  H      -5.219205     -6.543785      1.335462
  H      -4.760564     -8.182359      1.892743
  H      -2.736032     -4.250621      0.285994
  H      -4.360261     -4.788243      0.683566
  H      -1.754716     -5.920462      1.832133
  H      -2.821601     -6.755301      0.656439
  C       0.871027      0.606297      1.756281
  C      -0.033525     -0.610652      1.973331
  C      -1.185647     -0.790276      0.960237
  C      -2.146830      0.413240      1.020089
  C      -0.616576     -0.859331     -0.471794
  C      -1.941966     -2.140163      1.154744
  C      -2.477222     -2.663197      2.511897
  C      -1.330465     -3.139783      3.443270
  C      -3.307480     -1.600688      3.251814
  C      -6.934066     -2.806933      0.393834
  C      -7.018006     -3.864813      1.496678
  C      -8.305748     -3.861711      2.349724
  C      -8.576415     -2.457161      2.923614
  C      -9.513164     -4.237875      1.467024
  C      -8.249612     -4.949406      3.463466
  C      -7.072258     -5.100118      4.475188
  C      -7.556708     -6.063396      5.581432
  C      -6.715897     -3.765752      5.141764
  C       0.020076     -2.425872      9.341607
  C      -0.744707     -3.189974      8.255802
  C      -0.337200     -4.670571      8.040927
  C      -0.642146     -5.502351      9.296403
  C       1.180739     -4.738080      7.775714
  C      -1.004428     -5.241333      6.752770
  C      -2.504419     -5.636210      6.605814
  C      -3.459945     -4.536720      7.071299
  C      -2.851509     -6.929141      7.374733
  H       0.301854      1.547294      1.783692
  H       1.633214      0.657367      2.547725
  H       1.397975      0.558694      0.792255
  H       0.586601     -1.523304      1.963941
  H      -0.466752     -0.545534      2.983205
  H      -3.041398      0.223828      0.406631
  H      -2.479740      0.633882      2.043350
  H      -1.659154      1.316609      0.624388
  H       0.149213     -1.646647     -0.555419
  H      -0.162190      0.095623     -0.773205
  H      -1.418176     -1.088538     -1.191638
  H      -2.810004     -2.090180      0.474073
  H      -1.279876     -2.925684      0.752794
  H      -0.857166     -2.308300      3.984154
  H      -0.541656     -3.661301      2.878208
  H      -1.734438     -3.842617      4.199806
  H      -3.816409     -2.073874      4.112188
  H      -2.687065     -0.782967      3.645335
  H      -4.085187     -1.188510      2.593343
  H      -5.984912     -2.912724     -0.153710
  H      -7.751055     -2.890082     -0.339220
  H      -6.957622     -1.788480      0.809537
  H      -6.149039     -3.749812      2.159667
  H      -6.913942     -4.867658      1.044604
  H      -8.905462     -1.773812      2.126362
  H      -9.378015     -2.496350      3.677775
  H      -7.688506     -2.013719      3.392391
  H     -10.437757     -4.271354      2.065364
  H      -9.371009     -5.228681      1.006803
  H      -9.663091     -3.504022      0.661329
  H      -8.362874     -5.924614      2.959470
  H      -9.169132     -4.834125      4.064988
  H      -6.720505     -6.305251      6.255855
  H      -7.942851     -7.003598      5.159159
  H      -8.365193     -5.604129      6.170675
  H      -7.617970     -3.247670      5.498348
  H      -6.068279     -3.942651      6.011544
  H      -6.185989     -3.102122      4.439368
  H      -0.042234     -2.930846     10.317328
  H       1.084040     -2.304695      9.092946
  H      -0.405149     -1.418832      9.466455
  H      -0.624207     -2.660988      7.294030
  H      -1.816322     -3.144302      8.495289
  H      -0.455648     -6.571213      9.113033
  H      -1.687773     -5.388959      9.617517
  H      -0.000789     -5.192077     10.134922
  H       1.493137     -5.776639      7.585835
  H       1.758602     -4.367007      8.634430
  H       1.451936     -4.135751      6.893683
  H      -0.426910     -6.140717      6.478545
  H      -0.802828     -4.503628      5.958118
  H      -3.417661     -4.397782      8.160067
  H      -3.224960     -3.577742      6.582009
  H      -4.487885     -4.824974      6.807976
  H      -3.849327     -7.268957      7.056178
  H      -2.132354     -7.737405      7.175027
  H      -2.871015     -6.767274      8.460390
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.416206706414
  N      -3.381798     -3.846966      2.314330
  C      -3.290941     -4.703671      1.130147
  C      -2.774636     -6.086550      1.526482
  N      -3.591925     -6.596243      2.671804
  C      -4.902229     -7.152408      2.203867
  C      -5.941362     -7.004015      3.302729
  N      -5.852992     -5.644048      3.845229
  Mo     -4.011917     -4.904037      3.910804
  N      -2.788786     -5.864954      5.175708
  C      -1.978445     -6.896198      4.517188
  C      -2.840541     -7.607307      3.486780
  H      -1.590890     -7.662871      5.214784
  H      -1.084704     -6.462202      4.022726
  H      -3.589124     -8.219315      4.009551
  H      -2.248107     -8.262831      2.823852
  H      -6.928864     -7.227892      2.858920
  H      -5.777027     -7.775193      4.084292
  H      -5.206969     -6.558617      1.332283
  H      -4.783989     -8.206651      1.892571
  H      -2.645425     -4.307208      0.331907
  H      -4.293484     -4.812362      0.675840
  H      -1.738874     -5.996957      1.883945
  H      -2.800381     -6.811622      0.689921
  C       0.795869      0.664457      1.758551
  C      -0.071966     -0.579069      1.974265
  C      -1.252790     -0.762926      0.994631
  C      -2.241851      0.412158      1.117992
  C      -0.729072     -0.778005     -0.455951
  C      -1.966206     -2.136772      1.178296
  C      -2.443266     -2.705641      2.538952
  C      -1.258630     -3.191638      3.416784
  C      -3.263709     -1.680490      3.337009
  C      -6.848284     -2.789062      0.392052
  C      -6.964123     -3.851713      1.486694
  C      -8.265250     -3.835696      2.318866
  C      -8.522968     -2.431543      2.900163
  C      -9.464344     -4.186228      1.415006
  C      -8.246516     -4.932780      3.424918
  C      -7.090954     -5.110362      4.457451
  C      -7.606515     -6.078152      5.544843
  C      -6.736173     -3.787071      5.146947
  C       0.086102     -2.378725      9.222612
  C      -0.688450     -3.169049      8.162758
  C      -0.325740     -4.669743      8.020690
  C      -0.663927     -5.432549      9.310869
  C       1.190963     -4.796177      7.771798
  C      -1.002162     -5.275726      6.753521
  C      -2.511599     -5.634997      6.616354
  C      -3.439968     -4.499355      7.047115
  C      -2.887970     -6.895563      7.421795
  H       0.207062      1.591056      1.827659
  H       1.582057      0.714860      2.526130
  H       1.292484      0.653460      0.777520
  H       0.570086     -1.474933      1.922098
  H      -0.472241     -0.547963      2.999650
  H      -3.148753      0.218800      0.524201
  H      -2.550919      0.594193      2.155824
  H      -1.788802      1.339464      0.736539
  H       0.053031     -1.542579     -0.586230
  H      -0.308663      0.196156     -0.744279
  H      -1.547777     -1.007941     -1.155835
  H      -2.858233     -2.098459      0.528623
  H      -1.295388     -2.892294      0.735972
  H      -0.754106     -2.369372      3.942584
  H      -0.501524     -3.716075      2.813081
  H      -1.647289     -3.893558      4.180193
  H      -3.728762     -2.184842      4.205675
  H      -2.645130     -0.860767      3.727867
  H      -4.075619     -1.270153      2.720724
  H      -5.891491     -2.902112     -0.140773
  H      -7.653657     -2.857249     -0.355034
  H      -6.866376     -1.772764      0.813014
  H      -6.105375     -3.752325      2.165609
  H      -6.865266     -4.853334      1.030927
  H      -8.825445     -1.734420      2.104497
  H      -9.339205     -2.464827      3.638676
  H      -7.637697     -2.007285      3.390958
  H     -10.398200     -4.210896      1.999006
  H      -9.329988     -5.175310      0.949095
  H      -9.592955     -3.444713      0.612598
  H      -8.364084     -5.901599      2.909780
  H      -9.176579     -4.806877      4.007505
  H      -6.785939     -6.328622      6.235073
  H      -7.989607     -7.013306      5.109232
  H      -8.424170     -5.617012      6.119729
  H      -7.641751     -3.267995      5.492188
  H      -6.106745     -3.980780      6.026417
  H      -6.184225     -3.118335      4.467030
  H      -0.005881     -2.832764     10.220875
  H       1.156641     -2.303357      8.984891
  H      -0.307991     -1.353955      9.292378
  H      -0.539147     -2.690784      7.178764
  H      -1.760427     -3.077482      8.385444
  H      -0.505399     -6.513608      9.180600
  H      -1.708151     -5.275753      9.618345
  H      -0.020266     -5.099756     10.138712
  H       1.471939     -5.851760      7.635042
  H       1.773979     -4.401993      8.616391
  H       1.487442     -4.246286      6.863918
  H      -0.448253     -6.200777      6.517698
  H      -0.777278     -4.577307      5.930172
  H      -3.388508     -4.319286      8.129368
  H      -3.190873     -3.564228      6.520293
  H      -4.475906     -4.775812      6.801457
  H      -3.896065     -7.220083      7.120413
  H      -2.190184     -7.725932      7.237279
  H      -2.895013     -6.705105      8.502873
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.418023182446
  N      -3.343468     -3.890669      2.337269
  C      -3.229696     -4.749883      1.156934
  C      -2.748918     -6.140301      1.571362
  N      -3.597354     -6.631491      2.699828
  C      -4.905027     -7.171444      2.210137
  C      -5.960677     -7.010208      3.291273
  N      -5.866169     -5.654421      3.839851
  Mo     -4.016128     -4.930145      3.923236
  N      -2.800241     -5.877269      5.195485
  C      -2.009198     -6.939059      4.565664
  C      -2.876093     -7.645901      3.535532
  H      -1.651594     -7.703640      5.280664
  H      -1.097421     -6.535946      4.077972
  H      -3.644490     -8.235114      4.055562
  H      -2.290914     -8.322269      2.887225
  H      -6.942985     -7.220358      2.829902
  H      -5.823405     -7.785855      4.073938
  H      -5.187669     -6.574609      1.333184
  H      -4.793946     -8.227111      1.901129
  H      -2.548365     -4.365299      0.383200
  H      -4.217262     -4.839167      0.666909
  H      -1.720094     -6.068166      1.951634
  H      -2.769737     -6.869393      0.738632
  C       0.706213      0.732265      1.730875
  C      -0.124219     -0.533506      1.958766
  C      -1.329023     -0.735759      1.012658
  C      -2.344422      0.409705      1.180506
  C      -0.847741     -0.715446     -0.452154
  C      -1.997165     -2.131842      1.196367
  C      -2.418185     -2.739803      2.559496
  C      -1.201385     -3.230964      3.385717
  C      -3.231869     -1.753149      3.409798
  C      -6.755798     -2.779487      0.384566
  C      -6.907976     -3.842680      1.472723
  C      -8.221947     -3.807888      2.282851
  C      -8.465324     -2.403372      2.868298
  C      -9.412177     -4.131665      1.358123
  C      -8.241502     -4.910844      3.381788
  C      -7.108819     -5.112504      4.435514
  C      -7.657234     -6.084079      5.503728
  C      -6.754320     -3.802513      5.146541
  C       0.162088     -2.375435      9.164825
  C      -0.628934     -3.167219      8.119660
  C      -0.307930     -4.680182      8.012585
  C      -0.666581     -5.402872      9.319224
  C       1.203982     -4.854884      7.768026
  C      -1.000434     -5.296706      6.760476
  C      -2.519231     -5.620224      6.632378
  C      -3.423983     -4.458725      7.041165
  C      -2.921076     -6.854946      7.463839
  H       0.098990      1.643924      1.828010
  H       1.513817      0.794090      2.474674
  H       1.173599      0.744546      0.736057
  H       0.537637     -1.412461      1.877342
  H      -0.492442     -0.522458      2.996043
  H      -3.259845      0.202910      0.605366
  H      -2.632126      0.566311      2.227436
  H      -1.925825      1.354915      0.805004
  H      -0.050407     -1.456936     -0.617195
  H      -0.461155      0.273065     -0.737034
  H      -1.679781     -0.956035     -1.131687
  H      -2.908817     -2.112460      0.573652
  H      -1.316770     -2.858134      0.721886
  H      -0.669313     -2.414229      3.892338
  H      -0.476338     -3.760491      2.748854
  H      -1.571067     -3.930936      4.158269
  H      -3.654331     -2.288031      4.282386
  H      -2.619293     -0.929890      3.800711
  H      -4.073438     -1.347347      2.832880
  H      -5.792204     -2.904966     -0.132254
  H      -7.548556     -2.832184     -0.376543
  H      -6.765211     -1.764302      0.807699
  H      -6.059866     -3.759889      2.167192
  H      -6.817567     -4.844239      1.016088
  H      -8.739280     -1.694558      2.073223
  H      -9.295760     -2.426538      3.590683
  H      -7.582705     -1.999616      3.379961
  H     -10.355157     -4.144533      1.926908
  H      -9.287409     -5.119592      0.887985
  H      -9.517612     -3.384132      0.558394
  H      -8.363465     -5.874523      2.859053
  H      -9.181706     -4.772544      3.944519
  H      -6.855078     -6.344463      6.210978
  H      -8.036289     -7.013508      5.053595
  H      -8.484540     -5.622404      6.063406
  H      -7.661475     -3.278471      5.478366
  H      -6.144602     -4.011120      6.036907
  H      -6.180166     -3.132562      4.488200
  H       0.051727     -2.802050     10.172945
  H       1.235480     -2.336132      8.932671
  H      -0.202204     -1.338564      9.208060
  H      -0.463062     -2.715750      7.125870
  H      -1.698432     -3.040905      8.334938
  H      -0.533657     -6.489979      9.216485
  H      -1.706610     -5.214063      9.622383
  H      -0.015982     -5.065529     10.139344
  H       1.454982     -5.920691      7.657551
  H       1.797937     -4.456786      8.602530
  H       1.515957     -4.336344      6.847502
  H      -0.471458     -6.240977      6.545170
  H      -0.757649     -4.625135      5.920976
  H      -3.361358     -4.251396      8.117680
  H      -3.169706     -3.540151      6.489291
  H      -4.466792     -4.726604      6.813479
  H      -3.938873     -7.162217      7.178665
  H      -2.244413     -7.703985      7.288291
  H      -2.913986     -6.645783      8.541037
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.419725284225
  N      -3.305839     -3.936076      2.349968
  C      -3.168182     -4.803756      1.179640
  C      -2.723616     -6.198467      1.617371
  N      -3.601720     -6.665955      2.729842
  C      -4.905650     -7.192084      2.221133
  C      -5.976589     -7.013939      3.284997
  N      -5.875138     -5.660812      3.834402
  Mo     -4.018479     -4.950848      3.930507
  N      -2.807986     -5.880190      5.213398
  C      -2.038260     -6.973906      4.613984
  C      -2.910442     -7.679913      3.587394
  H      -1.710469     -7.732778      5.347966
  H      -1.110378     -6.602798      4.131224
  H      -3.695906     -8.245602      4.108203
  H      -2.333951     -8.378636      2.954870
  H      -6.954012     -7.211509      2.807827
  H      -5.864711     -7.791067      4.070551
  H      -5.169003     -6.596243      1.337253
  H      -4.800536     -8.249733      1.916919
  H      -2.453082     -4.434322      0.429412
  H      -4.139436     -4.877329      0.654504
  H      -1.702274     -6.141934      2.019367
  H      -2.739929     -6.934824      0.791115
  C       0.610850      0.788704      1.720886
  C      -0.181369     -0.501306      1.944644
  C      -1.408018     -0.712989      1.029747
  C      -2.448095      0.399288      1.254667
  C      -0.971891     -0.647221     -0.448000
  C      -2.031601     -2.129593      1.202956
  C      -2.395822     -2.774538      2.565464
  C      -1.149133     -3.268220      3.338576
  C      -3.198937     -1.821916      3.463468
  C      -6.675807     -2.764265      0.370513
  C      -6.856173     -3.827240      1.453427
  C      -8.181327     -3.779631      2.244272
  C      -8.417336     -2.375332      2.832000
  C      -9.361784     -4.084742      1.301078
  C      -8.231936     -4.886292      3.337609
  C      -7.121463     -5.107496      4.411398
  C      -7.702177     -6.080905      5.461634
  C      -6.765298     -3.809937      5.140478
  C       0.239056     -2.377796      9.116581
  C      -0.565778     -3.169156      8.083027
  C      -0.286358     -4.692269      8.010682
  C      -0.668287     -5.375241      9.331350
  C       1.220522     -4.914472      7.775070
  C      -0.992753     -5.316800      6.771557
  C      -2.520178     -5.602083      6.648070
  C      -3.397849     -4.415361      7.038945
  C      -2.953271     -6.812576      7.500284
  H      -0.014383      1.683033      1.856072
  H       1.438574      0.855343      2.441772
  H       1.048781      0.835016      0.714020
  H       0.498124     -1.362132      1.824767
  H      -0.518169     -0.521887      2.992249
  H      -3.372065      0.182612      0.697561
  H      -2.712052      0.520276      2.312508
  H      -2.065420      1.365208      0.895028
  H      -0.162164     -1.364382     -0.654086
  H      -0.618332      0.356587     -0.721269
  H      -1.817573     -0.893046     -1.108174
  H      -2.960311     -2.125345      0.605362
  H      -1.343708     -2.825546      0.695983
  H      -0.589390     -2.454035      3.819741
  H      -0.458782     -3.806526      2.671469
  H      -1.495861     -3.964985      4.122795
  H      -3.577273     -2.382409      4.340139
  H      -2.590199     -0.994489      3.851204
  H      -4.068120     -1.421805      2.925653
  H      -5.706025     -2.898413     -0.131740
  H      -7.456985     -2.807342     -0.402798
  H      -6.681042     -1.749498      0.794569
  H      -6.017645     -3.754984      2.160611
  H      -6.769848     -4.829000      0.996842
  H      -8.668378     -1.658639      2.036717
  H      -9.259940     -2.390999      3.540084
  H      -7.538694     -1.986359      3.361387
  H     -10.312753     -4.089961      1.856200
  H      -9.241935     -5.071497      0.827399
  H      -9.448902     -3.332737      0.503645
  H      -8.356094     -5.846652      2.809679
  H      -9.180765     -4.738065      3.883068
  H      -6.918651     -6.351207      6.185408
  H      -8.077701     -7.004979      4.998133
  H      -8.538306     -5.617623      6.006227
  H      -7.671910     -3.276326      5.457708
  H      -6.176169     -4.031534      6.041939
  H      -6.168955     -3.142788      4.500091
  H       0.108258     -2.777958     10.132775
  H       1.315043     -2.374314      8.893699
  H      -0.094755     -1.330072      9.133887
  H      -0.381010     -2.743810      7.081236
  H      -1.633283     -3.010359      8.286654
  H      -0.562084     -6.467206      9.254663
  H      -1.703913     -5.153970      9.626847
  H      -0.012488     -5.036050     10.146508
  H       1.442494     -5.988894      7.690076
  H       1.823615     -4.513721      8.601520
  H       1.548976     -4.426165      6.844223
  H      -0.490002     -6.279376      6.577721
  H      -0.730566     -4.671499      5.917717
  H      -3.324959     -4.189521      8.111071
  H      -3.134106     -3.510846      6.469862
  H      -4.447310     -4.669242      6.825032
  H      -3.980850     -7.096334      7.226605
  H      -2.301401     -7.682341      7.334835
  H      -2.934332     -6.588377      8.573962
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.421401930573
  N      -3.268463     -3.980916      2.367627
  C      -3.108047     -4.853861      1.205087
  C      -2.696665     -6.252362      1.660986
  N      -3.602608     -6.700445      2.757474
  C      -4.902387     -7.213134      2.228292
  C      -5.989743     -7.021200      3.273774
  N      -5.881722     -5.671216      3.826849
  Mo     -4.019932     -4.974594      3.939569
  N      -2.814167     -5.887721      5.231796
  C      -2.063210     -7.010553      4.659655
  C      -2.938762     -7.714788      3.634702
  H      -1.763165     -7.763983      5.410711
  H      -1.121077     -6.667914      4.182584
  H      -3.739107     -8.260382      4.155130
  H      -2.369601     -8.432884      3.016375
  H      -6.961552     -7.205363      2.779284
  H      -5.903219     -7.801429      4.059979
  H      -5.146884     -6.616735      1.338865
  H      -4.801827     -8.271859      1.925863
  H      -2.361633     -4.495910      0.478186
  H      -4.063452     -4.913736      0.647613
  H      -1.682618     -6.210507      2.083047
  H      -2.708096     -6.993497      0.838928
  C       0.511083      0.846627      1.681366
  C      -0.238910     -0.467411      1.912189
  C      -1.494796     -0.693745      1.040287
  C      -2.556875      0.386096      1.324519
  C      -1.116558     -0.588685     -0.452759
  C      -2.073490     -2.130248      1.210993
  C      -2.372205     -2.810309      2.575149
  C      -1.094002     -3.307809      3.290168
  C      -3.158622     -1.895117      3.527294
  C      -6.582822     -2.736040      0.365977
  C      -6.794628     -3.803100      1.439094
  C      -8.131239     -3.743112      2.210605
  C      -8.355058     -2.341099      2.807611
  C      -9.301872     -4.022316      1.246795
  C      -8.216843     -4.857940      3.293559
  C      -7.130419     -5.105865      4.386590
  C      -7.745764     -6.083369      5.414516
  C      -6.768362     -3.824003      5.138163
  C       0.296807     -2.376255      9.072129
  C      -0.515284     -3.172583      8.049005
  C      -0.272531     -4.704367      8.016222
  C      -0.681062     -5.346292      9.350149
  C       1.230618     -4.969364      7.796826
  C      -0.986545     -5.340454      6.787972
  C      -2.520473     -5.591646      6.665499
  C      -3.372431     -4.380991      7.038004
  C      -2.984154     -6.779190      7.535871
  H      -0.131720      1.722630      1.857063
  H       1.365164      0.922922      2.371264
  H       0.909648      0.923711      0.658807
  H       0.456609     -1.309662      1.750893
  H      -0.534829     -0.515898      2.972304
  H      -3.494160      0.154785      0.795229
  H      -2.787539      0.478744      2.393997
  H      -2.213949      1.370201      0.971594
  H      -0.297167     -1.282016     -0.703178
  H      -0.798145      0.429026     -0.720613
  H      -1.981149     -0.842779     -1.085599
  H      -3.022471     -2.141165      0.644729
  H      -1.384116     -2.797954      0.667628
  H      -0.505880     -2.497938      3.746154
  H      -0.440548     -3.853549      2.590826
  H      -1.415330     -4.003499      4.085120
  H      -3.485601     -2.484619      4.408390
  H      -2.551410     -1.065105      3.911525
  H      -4.058449     -1.499449      3.036231
  H      -5.606966     -2.879867     -0.121983
  H      -7.352219     -2.763869     -0.420069
  H      -6.580661     -1.723328      0.795322
  H      -5.965352     -3.746141      2.158943
  H      -6.714711     -4.803407      0.978054
  H      -8.580921     -1.612036      2.015603
  H      -9.209611     -2.349497      3.501642
  H      -7.478829     -1.972346      3.356140
  H     -10.261247     -4.019813      1.787605
  H      -9.189185     -5.006064      0.764857
  H      -9.367681     -3.261612      0.455323
  H      -8.345483     -5.812871      2.756819
  H      -9.173666     -4.699620      3.822669
  H      -6.981392     -6.369325      6.152994
  H      -8.120972     -6.998924      4.933908
  H      -8.588787     -5.617757      5.946539
  H      -7.671851     -3.277427      5.442643
  H      -6.201006     -4.063944      6.049681
  H      -6.147385     -3.159566      4.517363
  H       0.143317     -2.747215     10.096788
  H       1.375811     -2.405738      8.863040
  H      -0.009605     -1.319261      9.059566
  H      -0.308738     -2.776306      7.038991
  H      -1.581901     -2.984922      8.235426
  H      -0.598842     -6.442515      9.301202
  H      -1.713876     -5.094853      9.632726
  H      -0.024547     -5.003129     10.163213
  H       1.427735     -6.051130      7.740076
  H       1.838123     -4.562556      8.617172
  H       1.577556     -4.511940      6.856439
  H      -0.506679     -6.319392      6.618086
  H      -0.705556     -4.720813      5.920121
  H      -3.293492     -4.140565      8.106855
  H      -3.095683     -3.489034      6.456316
  H      -4.427668     -4.618208      6.831854
  H      -4.020071     -7.040046      7.270010
  H      -2.355588     -7.668459      7.382235
  H      -2.956448     -6.540585      8.606378
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.422480597545
  N      -3.214102     -4.018231      2.391568
  C      -3.030281     -4.896969      1.237006
  C      -2.663426     -6.300430      1.712248
  N      -3.606354     -6.725710      2.787522
  C      -4.901793     -7.219137      2.230326
  C      -6.010512     -7.010298      3.251294
  N      -5.895299     -5.662933      3.809495
  Mo     -4.020736     -4.988801      3.948851
  N      -2.822540     -5.886036      5.254714
  C      -2.098085     -7.043329      4.714836
  C      -2.978637     -7.741680      3.689992
  H      -1.833196     -7.790098      5.484573
  H      -1.140013     -6.738397      4.246942
  H      -3.797283     -8.260374      4.209027
  H      -2.418355     -8.483300      3.091664
  H      -6.973501     -7.178262      2.732280
  H      -5.955376     -7.794448      4.036547
  H      -5.118504     -6.621598      1.333075
  H      -4.811531     -8.280190      1.931997
  H      -2.245644     -4.556858      0.540936
  H      -3.963249     -4.940252      0.640647
  H      -1.659676     -6.276760      2.159678
  H      -2.669117     -7.044616      0.892799
  C       0.401843      0.910639      1.705150
  C      -0.306478     -0.424074      1.922382
  C      -1.572681     -0.676737      1.079381
  C      -2.651589      0.355178      1.410696
  C      -1.242583     -0.536172     -0.408840
  C      -2.101646     -2.129061      1.233364
  C      -2.330189     -2.840182      2.590965
  C      -1.014245     -3.331412      3.238652
  C      -3.087289     -1.963467      3.593993
  C      -6.561930     -2.758778      0.293745
  C      -6.778887     -3.808296      1.381882
  C      -8.110563     -3.724684      2.161672
  C      -8.315560     -2.314072      2.754769
  C      -9.283991     -3.999463      1.205062
  C      -8.212554     -4.829640      3.248318
  C      -7.145114     -5.087215      4.352082
  C      -7.785948     -6.060675      5.366184
  C      -6.780169     -3.813708      5.119908
  C       0.401714     -2.391845      9.010730
  C      -0.435541     -3.188475      8.007367
  C      -0.245206     -4.721339      8.016027
  C      -0.670695     -5.312290      9.360837
  C       1.247396     -5.037195      7.807820
  C      -0.981220     -5.363876      6.805442
  C      -2.521472     -5.570248      6.682350
  C      -3.338728     -4.330506      7.027277
  C      -3.020731     -6.724823      7.571079
  H      -0.253886      1.759722      1.908876
  H       1.265368      1.004735      2.374860
  H       0.771437      1.014098      0.685118
  H       0.399800     -1.239344      1.731571
  H      -0.573086     -0.496910      2.979004
  H      -3.593274      0.103164      0.898555
  H      -2.855598      0.417904      2.480535
  H      -2.347233      1.351895      1.076824
  H      -0.418024     -1.195527     -0.690931
  H      -0.959124      0.491411     -0.661151
  H      -2.115515     -0.806467     -1.021694
  H      -3.065115     -2.161666      0.695971
  H      -1.412092     -2.761262      0.658483
  H      -0.396691     -2.521675      3.656483
  H      -0.402567     -3.881995      2.503840
  H      -1.300246     -4.024065      4.046064
  H      -3.358146     -2.572795      4.476121
  H      -2.479377     -1.131685      3.972469
  H      -4.011906     -1.578798      3.153118
  H      -5.593014     -2.921345     -0.202441
  H      -7.335043     -2.793049     -0.483454
  H      -6.545306     -1.735528      0.710362
  H      -5.946506     -3.748276      2.093866
  H      -6.712555     -4.819160      0.931316
  H      -8.530213     -1.588527      1.963570
  H      -9.169119     -2.304464      3.449855
  H      -7.437066     -1.953657      3.299576
  H     -10.241183     -3.981846      1.750729
  H      -9.183662     -4.989263      0.725583
  H      -9.342447     -3.243959      0.411526
  H      -8.345674     -5.786604      2.712720
  H      -9.170244     -4.659119      3.770743
  H      -7.037399     -6.351227      6.116283
  H      -8.158645     -6.974298      4.878462
  H      -8.634296     -5.588607      5.884804
  H      -7.681050     -3.256332      5.415214
  H      -6.232275     -4.066732      6.039073
  H      -6.138609     -3.154354      4.513206
  H       0.233582     -2.725597     10.040435
  H       1.477375     -2.461823      8.810487
  H       0.134000     -1.330900      8.967899
  H      -0.213620     -2.829050      6.991728
  H      -1.493771     -2.964870      8.181352
  H      -0.621330     -6.406461      9.340651
  H      -1.694715     -5.026001      9.633429
  H      -0.003435     -4.967460     10.164550
  H       1.409764     -6.120649      7.780761
  H       1.870169     -4.627881      8.615502
  H       1.605755     -4.618491      6.859420
  H      -0.532644     -6.357691      6.662156
  H      -0.680934     -4.776995      5.925478
  H      -3.250851     -4.072918      8.084243
  H      -3.038639     -3.463131      6.430977
  H      -4.400490     -4.533888      6.829206
  H      -4.063660     -6.953042      7.308592
  H      -2.421931     -7.635378      7.435791
  H      -2.983276     -6.470320      8.635002
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.423974459783
  N      -3.159294     -4.063251      2.420427
  C      -2.953018     -4.950178      1.276245
  C      -2.625563     -6.356797      1.769917
  N      -3.602653     -6.758784      2.824827
  C      -4.893141     -7.234250      2.240942
  C      -6.024742     -7.003314      3.235815
  N      -5.902268     -5.656426      3.791204
  Mo     -4.016329     -5.010776      3.961108
  N      -2.830384     -5.891172      5.285278
  C      -2.129372     -7.080005      4.779155
  C      -3.011551     -7.775094      3.752730
  H      -1.896302     -7.816621      5.567533
  H      -1.157628     -6.809296      4.321111
  H      -3.849284     -8.268192      4.266530
  H      -2.459230     -8.537752      3.174205
  H      -6.977952     -7.156565      2.694487
  H      -6.001633     -7.786187      4.024308
  H      -5.080940     -6.637630      1.335196
  H      -4.811206     -8.297839      1.948724
  H      -2.139921     -4.627308      0.607969
  H      -3.863922     -4.980526      0.649361
  H      -1.632951     -6.349337      2.241555
  H      -2.625172     -7.106308      0.955480
  C       0.285973      0.987755      1.695356
  C      -0.362569     -0.386522      1.907285
  C      -1.665492     -0.648831      1.114547
  C      -2.778248      0.338239      1.535966
  C      -1.407888     -0.439780     -0.396980
  C      -2.136249     -2.125980      1.254312
  C      -2.290169     -2.872480      2.607869
  C      -0.937807     -3.350497      3.188582
  C      -3.022013     -2.035164      3.659442
  C      -6.529604     -2.786355      0.217497
  C      -6.752522     -3.815731      1.320661
  C      -8.080425     -3.706004      2.102053
  C      -8.267377     -2.288076      2.684890
  C      -9.252570     -3.974353      1.147145
  C      -8.201142     -4.796273      3.195821
  C      -7.153680     -5.061470      4.312250
  C      -7.825050     -6.024014      5.317456
  C      -6.782141     -3.794678      5.086492
  C       0.525029     -2.412107      8.949241
  C      -0.338065     -3.204142      7.964986
  C      -0.218443     -4.753150      8.025957
  C      -0.684316     -5.281735      9.391821
  C       1.266184     -5.148104      7.834118
  C      -0.974594     -5.403533      6.831883
  C      -2.524310     -5.553762      6.709020
  C      -3.300185     -4.275619      7.025300
  C      -3.067988     -6.671764      7.621511
  H      -0.401377      1.812420      1.965714
  H       1.184308      1.082828      2.328189
  H       0.606690      1.148292      0.648672
  H       0.372199     -1.176726      1.650806
  H      -0.580628     -0.510982      2.983952
  H      -3.737870      0.073749      1.057834
  H      -2.939070      0.348860      2.625586
  H      -2.528758      1.365019      1.219748
  H      -0.565316     -1.065762     -0.745948
  H      -1.173379      0.611087     -0.631443
  H      -2.303776     -0.713856     -0.979344
  H      -3.118931     -2.175411      0.753056
  H      -1.447040     -2.721869      0.636532
  H      -0.301673     -2.538865      3.569599
  H      -0.364284     -3.899948      2.423140
  H      -1.181968     -4.041526      4.010979
  H      -3.237372     -2.665868      4.540747
  H      -2.417144     -1.198712      4.032115
  H      -3.970520     -1.661608      3.269340
  H      -5.568984     -2.967613     -0.284529
  H      -7.305142     -2.825535     -0.553009
  H      -6.499224     -1.755799      0.619724
  H      -5.917980     -3.754824      2.027953
  H      -6.699863     -4.834413      0.882192
  H      -8.465433     -1.566365      1.890027
  H      -9.122486     -2.257490      3.376922
  H      -7.387723     -1.938456      3.229639
  H     -10.209432     -3.940435      1.691589
  H      -9.163127     -4.968328      0.673791
  H      -9.299247     -3.225197      0.349367
  H      -8.340472     -5.756321      2.667075
  H      -9.160185     -4.609571      3.709279
  H      -7.094734     -6.321390      6.081601
  H      -8.198501     -6.934970      4.825992
  H      -8.677723     -5.540934      5.820044
  H      -7.677833     -3.220801      5.368395
  H      -6.254847     -4.056394      6.014296
  H      -6.119074     -3.146335      4.490343
  H       0.323914     -2.704056      9.991783
  H       1.605144     -2.543055      8.761717
  H       0.308618     -1.332881      8.865843
  H      -0.084587     -2.886939      6.937856
  H      -1.392749     -2.923570      8.121714
  H      -0.682333     -6.384223      9.410786
  H      -1.701468     -4.939143      9.650735
  H      -0.008657     -4.938922     10.188107
  H       1.380266     -6.246187      7.847509
  H       1.901613     -4.737008      8.630275
  H       1.654390     -4.778336      6.868810
  H      -0.563861     -6.422833      6.721516
  H      -0.644347     -4.854473      5.933240
  H      -3.203682     -3.992940      8.074065
  H      -2.971355     -3.434614      6.408250
  H      -4.369540     -4.442281      6.838001
  H      -4.119525     -6.864571      7.365039
  H      -2.503086     -7.609078      7.505751
  H      -3.020213     -6.396380      8.679532
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.422978835829
  N      -3.136019     -4.120033      2.420689
  C      -2.906483     -5.011760      1.283689
  C      -2.602689     -6.422464      1.793609
  N      -3.603981     -6.810718      2.836234
  C      -4.892364     -7.273021      2.233765
  C      -6.037016     -7.029011      3.213092
  N      -5.906022     -5.682621      3.767275
  Mo     -4.016714     -5.056983      3.953630
  N      -2.839170     -5.927943      5.298160
  C      -2.152572     -7.138966      4.804514
  C      -3.037975     -7.831466      3.777489
  H      -1.936285     -7.874659      5.602127
  H      -1.168605     -6.887654      4.348197
  H      -3.890342     -8.309720      4.289081
  H      -2.490381     -8.608064      3.208997
  H      -6.985310     -7.172530      2.658938
  H      -6.029535     -7.812321      4.003217
  H      -5.062122     -6.674556      1.324786
  H      -4.816093     -8.337817      1.944453
  H      -2.070119     -4.693800      0.630600
  H      -3.808060     -5.036430      0.629426
  H      -1.615131     -6.425509      2.282083
  H      -2.597609     -7.175513      0.982601
  C       0.229890      1.013427      1.695387
  C      -0.411866     -0.357329      1.910986
  C      -1.710736     -0.636652      1.120630
  C      -2.837673      0.333455      1.542660
  C      -1.453441     -0.415901     -0.388250
  C      -2.155145     -2.131653      1.257095
  C      -2.288795     -2.909634      2.612104
  C      -0.920689     -3.379035      3.168984
  C      -3.034848     -2.095118      3.701464
  C      -6.488674     -2.748368      0.233961
  C      -6.725852     -3.791023      1.321020
  C      -8.055293     -3.657568      2.093879
  C      -8.192917     -2.244136      2.697614
  C      -9.245809     -3.857994      1.119224
  C      -8.204211     -4.771112      3.170021
  C      -7.153033     -5.074837      4.287400
  C      -7.843533     -6.045120      5.276438
  C      -6.753505     -3.824431      5.076184
  C       0.490581     -2.377205      8.916221
  C      -0.354471     -3.194977      7.934066
  C      -0.208239     -4.738973      8.010562
  C      -0.652255     -5.256187      9.394258
  C       1.268960     -5.111217      7.815132
  C      -0.965320     -5.417116      6.822535
  C      -2.513773     -5.567725      6.723244
  C      -3.263142     -4.266702      7.040199
  C      -3.060462     -6.668350      7.673151
  H      -0.457878      1.829601      1.954262
  H       1.123543      1.121770      2.329320
  H       0.549020      1.165232      0.655839
  H       0.324790     -1.140858      1.658333
  H      -0.627413     -0.478575      2.983107
  H      -3.786558      0.055637      1.059128
  H      -3.004421      0.336458      2.628076
  H      -2.599987      1.367055      1.235690
  H      -0.601430     -1.029679     -0.741999
  H      -1.231657      0.641147     -0.616176
  H      -2.342271     -0.699058     -0.972089
  H      -3.138863     -2.190252      0.763220
  H      -1.451726     -2.712923      0.622941
  H      -0.288560     -2.559119      3.533919
  H      -0.352938     -3.922440      2.395235
  H      -1.130809     -4.069610      4.004951
  H      -3.215570     -2.754126      4.597932
  H      -2.440525     -1.247697      4.069808
  H      -4.018368     -1.720430      3.339356
  H      -5.538402     -2.944486     -0.276276
  H      -7.278357     -2.754468     -0.533790
  H      -6.430004     -1.733072      0.647881
  H      -5.881027     -3.766828      2.030528
  H      -6.701571     -4.796277      0.871022
  H      -8.353032     -1.482062      1.904386
  H      -9.062254     -2.201393      3.374097
  H      -7.289819     -1.946112      3.269237
  H     -10.209559     -3.807977      1.650941
  H      -9.187704     -4.841614      0.626538
  H      -9.261950     -3.079450      0.336662
  H      -8.369051     -5.719631      2.629260
  H      -9.161677     -4.573401      3.683479
  H      -7.118853     -6.368133      6.043253
  H      -8.231342     -6.942364      4.769002
  H      -8.691333     -5.559159      5.779609
  H      -7.637504     -3.232643      5.358529
  H      -6.230621     -4.112818      6.003565
  H      -6.078626     -3.180056      4.489470
  H       0.302850     -2.660267      9.968700
  H       1.561429     -2.488859      8.729287
  H       0.254122     -1.306663      8.821992
  H      -0.116110     -2.885172      6.898019
  H      -1.405505     -2.931780      8.088918
  H      -0.630268     -6.360247      9.428643
  H      -1.667259     -4.929367      9.648327
  H       0.017295     -4.888957     10.191864
  H       1.398493     -6.207821      7.841207
  H       1.901766     -4.678521      8.608490
  H       1.639486     -4.748011      6.836146
  H      -0.556431     -6.442086      6.725263
  H      -0.643769     -4.880748      5.905004
  H      -3.126978     -3.944239      8.104024
  H      -2.926894     -3.433142      6.377293
  H      -4.348972     -4.437195      6.887070
  H      -4.124036     -6.856961      7.441355
  H      -2.512239     -7.618914      7.560840
  H      -2.987322     -6.365468      8.735573
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.425403744505
  N      -3.108718     -4.124249      2.432370
  C      -2.857506     -5.018428      1.301999
  C      -2.582854     -6.425848      1.820323
  N      -3.604192     -6.799408      2.846308
  C      -4.882771     -7.255772      2.226423
  C      -6.035287     -7.011219      3.189045
  N      -5.911222     -5.667722      3.752383
  Mo     -4.022684     -5.041028      3.954595
  N      -2.842039     -5.899808      5.303755
  C      -2.172097     -7.122104      4.826703
  C      -3.056850     -7.813418      3.799849
  H      -1.975532     -7.849775      5.631905
  H      -1.183830     -6.892635      4.380935
  H      -3.913669     -8.275401      4.309438
  H      -2.514591     -8.600292      3.245021
  H      -6.970819     -7.152670      2.620134
  H      -6.038937     -7.794443      3.971174
  H      -5.037921     -6.658678      1.319146
  H      -4.809811     -8.320272      1.936823
  H      -1.994444     -4.711892      0.678962
  H      -3.734018     -5.037767      0.617776
  H      -1.606990     -6.435158      2.324037
  H      -2.570856     -7.180547      1.011021
  C       0.173270      1.005519      1.687182
  C      -0.442089     -0.372330      1.890912
  C      -1.765810     -0.645946      1.137995
  C      -2.871364      0.302497      1.611043
  C      -1.572833     -0.410940     -0.371572
  C      -2.188901     -2.134921      1.264349
  C      -2.272497     -2.910466      2.607340
  C      -0.883694     -3.358690      3.113178
  C      -2.984870     -2.117582      3.707747
  C      -6.453560     -2.774799      0.213582
  C      -6.703866     -3.801019      1.319082
  C      -8.034334     -3.649045      2.086588
  C      -8.155468     -2.237100      2.689566
  C      -9.223237     -3.833669      1.106960
  C      -8.198699     -4.760064      3.161296
  C      -7.152972     -5.069356      4.276772
  C      -7.841543     -6.040970      5.255943
  C      -6.752472     -3.825581      5.080255
  C       0.522518     -2.401330      8.898678
  C      -0.326658     -3.204185      7.915239
  C      -0.217171     -4.743044      8.021856
  C      -0.685151     -5.230080      9.397433
  C       1.251079     -5.153303      7.854500
  C      -0.975243     -5.413279      6.838990
  C      -2.515127     -5.549062      6.722424
  C      -3.250245     -4.264395      7.042407
  C      -3.063792     -6.637772      7.649051
  H      -0.513913      1.806645      1.997964
  H       1.091093      1.102265      2.291499
  H       0.446409      1.186872      0.633602
  H       0.292420     -1.140155      1.589165
  H      -0.613624     -0.521895      2.973082
  H      -3.831421      0.029746      1.150085
  H      -2.995324      0.288417      2.698246
  H      -2.651336      1.328739      1.316320
  H      -0.740638     -1.010941     -0.759422
  H      -1.364137      0.638225     -0.588854
  H      -2.480692     -0.688882     -0.930756
  H      -3.178078     -2.211401      0.792763
  H      -1.501805     -2.697398      0.615774
  H      -0.241866     -2.529335      3.434115
  H      -0.348305     -3.906963      2.327270
  H      -1.056226     -4.041409      3.961011
  H      -3.130938     -2.773545      4.590843
  H      -2.390061     -1.265410      4.066176
  H      -3.968870     -1.763126      3.375226
  H      -5.503734     -2.990965     -0.294375
  H      -7.241939     -2.782735     -0.558726
  H      -6.385754     -1.755355      0.613243
  H      -5.863598     -3.775520      2.035008
  H      -6.684953     -4.811698      0.881790
  H      -8.298108     -1.474496      1.893901
  H      -9.028301     -2.182320      3.359519
  H      -7.253891     -1.952665      3.267487
  H     -10.186551     -3.774416      1.635974
  H      -9.173664     -4.814243      0.611764
  H      -9.227665     -3.053280      0.326198
  H      -8.367342     -5.705402      2.617032
  H      -9.154094     -4.557628      3.672695
  H      -7.120601     -6.363249      6.021906
  H      -8.225730     -6.937076      4.744028
  H      -8.688346     -5.555619      5.757823
  H      -7.631909     -3.233444      5.366812
  H      -6.234986     -4.125143      6.004700
  H      -6.073370     -3.181799      4.502981
  H       0.303802     -2.659890      9.948956
  H       1.596269     -2.553741      8.739308
  H       0.319360     -1.327683      8.776133
  H      -0.060295     -2.917053      6.882050
  H      -1.374531     -2.908391      8.042353
  H      -0.684464     -6.325170      9.445625
  H      -1.695373     -4.878505      9.628069
  H      -0.017726     -4.871903     10.196536
  H       1.357060     -6.243280      7.897305
  H       1.885599     -4.730237      8.645508
  H       1.635251     -4.813138      6.883331
  H      -0.575126     -6.429096      6.755737
  H      -0.651875     -4.891236      5.928703
  H      -3.112849     -3.977098      8.087465
  H      -2.902910     -3.444953      6.417697
  H      -4.330511     -4.394303      6.874663
  H      -4.122167     -6.804011      7.404817
  H      -2.527856     -7.582273      7.537523
  H      -2.986938     -6.351262      8.704512
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.422194636707
  N      -3.098602     -4.132204      2.451453
  C      -2.829475     -5.029461      1.328884
  C      -2.570695     -6.436086      1.859020
  N      -3.609769     -6.796593      2.873734
  C      -4.884543     -7.244372      2.238086
  C      -6.051445     -6.990726      3.186450
  N      -5.921626     -5.648524      3.750312
  Mo     -4.035481     -5.028559      3.968574
  N      -2.873193     -5.888697      5.327752
  C      -2.207493     -7.123755      4.873128
  C      -3.085107     -7.812983      3.840596
  H      -2.027304     -7.847130      5.689935
  H      -1.209244     -6.907662      4.437066
  H      -3.956664     -8.262471      4.340234
  H      -2.543438     -8.609740      3.297275
  H      -6.985214     -7.121055      2.604857
  H      -6.075409     -7.776503      3.972665
  H      -5.021741     -6.643709      1.326638
  H      -4.812987     -8.309640      1.949371
  H      -1.958380     -4.727773      0.719858
  H      -3.692051     -5.045089      0.632527
  H      -1.601651     -6.451253      2.376980
  H      -2.553427     -7.196456      1.055668
  C       0.058294      1.096620      1.785510
  C      -0.525346     -0.312535      1.956432
  C      -1.815876     -0.632381      1.187709
  C      -2.955050      0.274028      1.659990
  C      -1.603111     -0.373133     -0.294589
  C      -2.204376     -2.143557      1.293060
  C      -2.273585     -2.915377      2.622209
  C      -0.884956     -3.352668      3.113749
  C      -2.982361     -2.134899      3.708199
  C      -6.390279     -2.870451      0.119144
  C      -6.676180     -3.850569      1.271862
  C      -8.012771     -3.664586      2.033659
  C      -8.144760     -2.237756      2.590358
  C      -9.185611     -3.887659      1.073369
  C      -8.189665     -4.739832      3.138725
  C      -7.162613     -5.034280      4.265013
  C      -7.868204     -5.987097      5.258316
  C      -6.759309     -3.785699      5.049963
  C       0.730261     -2.438847      8.821422
  C      -0.189369     -3.214228      7.873174
  C      -0.174858     -4.777017      7.993870
  C      -0.666378     -5.218101      9.385810
  C       1.288263     -5.278733      7.790626
  C      -0.988105     -5.441134      6.841503
  C      -2.551716     -5.519700      6.744061
  C      -3.258433     -4.191451      7.041471
  C      -3.157453     -6.584526      7.695012
  H      -0.645663      1.872207      2.075426
  H       0.943501      1.232162      2.402059
  H       0.356261      1.289789      0.768894
  H       0.225405     -1.052163      1.670047
  H      -0.716704     -0.473782      3.011598
  H      -3.899135     -0.033691      1.189301
  H      -3.099485      0.239445      2.735111
  H      -2.763107      1.327197      1.387906
  H      -0.749180     -0.937668     -0.674146
  H      -1.425008      0.697386     -0.495419
  H      -2.489972     -0.684284     -0.858608
  H      -3.195579     -2.247400      0.823595
  H      -1.507003     -2.689274      0.649412
  H      -0.242377     -2.519610      3.422241
  H      -0.362061     -3.905575      2.326263
  H      -1.042517     -4.031388      3.965180
  H      -3.126730     -2.786982      4.568521
  H      -2.399251     -1.276955      4.070540
  H      -3.947134     -1.796015      3.376458
  H      -5.428314     -3.123356     -0.367828
  H      -7.158894     -2.897154     -0.664552
  H      -6.317507     -1.827098      0.476701
  H      -5.852469     -3.801680      1.994868
  H      -6.654519     -4.887106      0.874335
  H      -8.295661     -1.523783      1.781308
  H      -9.010129     -2.157846      3.267407
  H      -7.265534     -1.923544      3.139616
  H     -10.143038     -3.811431      1.611655
  H      -9.130662     -4.884874      0.610457
  H      -9.195703     -3.141714      0.270818
  H      -8.353013     -5.699319      2.620166
  H      -9.151908     -4.518714      3.639481
  H      -7.159170     -6.305870      6.034135
  H      -8.251496     -6.886735      4.757553
  H      -8.719884     -5.487677      5.748609
  H      -7.634402     -3.176749      5.323989
  H      -6.254067     -4.079517      5.980281
  H      -6.064270     -3.156555      4.466465
  H       0.507732     -2.682444      9.864707
  H       1.807990     -2.648060      8.636890
  H       0.588024     -1.348561      8.704698
  H       0.083811     -2.950727      6.834720
  H      -1.230122     -2.858352      8.025590
  H      -0.733872     -6.322491      9.449745
  H      -1.664187     -4.801501      9.642983
  H       0.038564     -4.879805     10.156108
  H       1.326567     -6.386702      7.845772
  H       1.962561     -4.873863      8.557329
  H       1.695178     -4.976539      6.806384
  H      -0.633538     -6.491441      6.769977
  H      -0.635078     -4.947610      5.913613
  H      -3.135599     -3.887417      8.082470
  H      -2.884411     -3.385787      6.405783
  H      -4.336540     -4.297944      6.870025
  H      -4.226994     -6.720685      7.457681
  H      -2.651984     -7.567180      7.598278
  H      -3.082730     -6.278831      8.745799
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.203956309741
  N      -3.079999     -4.148484      2.469512
  C      -2.818572     -5.039217      1.342241
  C      -2.565671     -6.453733      1.860058
  N      -3.602411     -6.814160      2.874942
  C      -4.882776     -7.246026      2.236169
  C      -6.052750     -6.986726      3.181812
  N      -5.903558     -5.647778      3.753995
  Mo     -4.012569     -5.049472      3.979214
  N      -2.863790     -5.928257      5.332984
  C      -2.203508     -7.164849      4.875189
  C      -3.086259     -7.841342      3.836641
  H      -2.029872     -7.894721      5.687720
  H      -1.201290     -6.952111      4.444862
  H      -3.965623     -8.285475      4.329571
  H      -2.551640     -8.640891      3.289098
  H      -6.991128     -7.098760      2.595354
  H      -6.092800     -7.781611      3.965962
  H      -5.008674     -6.632800      1.329332
  H      -4.821137     -8.310268      1.938455
  H      -1.954566     -4.734534      0.735953
  H      -3.679361     -5.045997      0.651558
  H      -1.594647     -6.480072      2.373810
  H      -2.559392     -7.211112      1.054764
  C       0.063232      1.085572      1.708589
  C      -0.508577     -0.329882      1.897146
  C      -1.847381     -0.622546      1.174698
  C      -2.986417      0.291137      1.718004
  C      -1.696249     -0.331526     -0.344617
  C      -2.233595     -2.134081      1.286710
  C      -2.255619     -2.929444      2.632405
  C      -0.842807     -3.382868      3.090221
  C      -2.947264     -2.158556      3.770626
  C      -6.362799     -2.884273      0.087898
  C      -6.649531     -3.847681      1.251354
  C      -7.975343     -3.638211      2.029848
  C      -8.083187     -2.200513      2.577371
  C      -9.158935     -3.860907      1.093810
  C      -8.159677     -4.701879      3.144048
  C      -7.137647     -5.010355      4.270722
  C      -7.861926     -5.953531      5.267634
  C      -6.715225     -3.764163      5.048785
  C       0.623657     -2.438548      8.852223
  C      -0.270382     -3.236522      7.900712
  C      -0.195046     -4.768439      8.007478
  C      -0.641627     -5.228084      9.386285
  C       1.264434     -5.203199      7.806862
  C      -0.994246     -5.446723      6.854476
  C      -2.550172     -5.558048      6.751745
  C      -3.276432     -4.241283      7.037075
  C      -3.138700     -6.627258      7.706894
  H      -0.642837      1.865650      2.051497
  H       0.988707      1.199596      2.291817
  H       0.316395      1.304822      0.656965
  H       0.243753     -1.072179      1.560162
  H      -0.651641     -0.514264      2.980039
  H      -3.959233      0.002082      1.282524
  H      -3.086488      0.233564      2.819144
  H      -2.811371      1.357522      1.443867
  H      -0.843867     -0.901186     -0.779944
  H      -1.528774      0.746560     -0.545942
  H      -2.614763     -0.622411     -0.881022
  H      -3.253349     -2.221685      0.849712
  H      -1.553335     -2.678913      0.599120
  H      -0.180698     -2.557789      3.397250
  H      -0.338744     -3.942340      2.275438
  H      -0.983551     -4.060173      3.950020
  H      -3.055491     -2.832665      4.653332
  H      -2.352825     -1.306339      4.121363
  H      -3.952404     -1.805667      3.474149
  H      -5.410389     -3.152632     -0.408606
  H      -7.137599     -2.910321     -0.681349
  H      -6.271734     -1.833451      0.433959
  H      -5.820408     -3.797150      1.960677
  H      -6.643741     -4.893315      0.864022
  H      -8.237445     -1.498285      1.772531
  H      -8.936893     -2.100620      3.265694
  H      -7.199995     -1.888218      3.106719
  H     -10.106780     -3.767527      1.648537
  H      -9.121276     -4.867856      0.638586
  H      -9.173676     -3.125712      0.288674
  H      -8.338336     -5.666288      2.635700
  H      -9.119976     -4.460580      3.646174
  H      -7.159563     -6.284751      6.045453
  H      -8.258316     -6.847637      4.768220
  H      -8.709445     -5.440438      5.756694
  H      -7.582423     -3.137097      5.319132
  H      -6.215272     -4.063196      5.979947
  H      -6.006111     -3.145064      4.462702
  H       0.439567     -2.690189      9.884395
  H       1.684592     -2.590492      8.669309
  H       0.437640     -1.381588      8.750067
  H      -0.035545     -2.962566      6.871854
  H      -1.302070     -2.936142      8.055694
  H      -0.666011     -6.316366      9.442361
  H      -1.639172     -4.859793      9.643019
  H       0.055974     -4.869782     10.156110
  H       1.342276     -6.288737      7.852128
  H       1.930184     -4.786597      8.574539
  H       1.639362     -4.883802      6.834124
  H      -0.615726     -6.478813      6.782924
  H      -0.663319     -4.948152      5.929965
  H      -3.156584     -3.928988      8.080995
  H      -2.919568     -3.427499      6.390762
  H      -4.349341     -4.370556      6.859381
  H      -4.198688     -6.781584      7.466171
  H      -2.620638     -7.599862      7.618407
  H      -3.073078     -6.321607      8.755721
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.408369077322
  N      -3.075327     -4.159516      2.476507
  C      -2.825939     -5.041104      1.340271
  C      -2.570651     -6.461655      1.842504
  N      -3.597225     -6.828496      2.861556
  C      -4.881006     -7.250945      2.226147
  C      -6.046259     -6.997293      3.175846
  N      -5.887541     -5.662375      3.759313
  Mo     -3.994146     -5.074778      3.983611
  N      -2.840516     -5.966424      5.328820
  C      -2.184842     -7.196214      4.850485
  C      -3.076394     -7.862123      3.809868
  H      -2.007817     -7.934057      5.650835
  H      -1.186525     -6.980554      4.418870
  H      -3.951286     -8.308258      4.304022
  H      -2.547415     -8.656731      3.251967
  H      -6.985301     -7.101034      2.590196
  H      -6.087256     -7.798591      3.952191
  H      -5.005929     -6.628706      1.328528
  H      -4.825556     -8.312348      1.918091
  H      -1.968134     -4.732096      0.732727
  H      -3.689781     -5.042776      0.655595
  H      -1.595839     -6.493032      2.346685
  H      -2.573223     -7.212536      1.031489
  C       0.099634      1.054018      1.611868
  C      -0.471311     -0.353044      1.829771
  C      -1.854662     -0.616141      1.142750
  C      -2.978309      0.322711      1.717804
  C      -1.746980     -0.317453     -0.412558
  C      -2.248960     -2.120157      1.270826
  C      -2.244761     -2.937241      2.636748
  C      -0.812899     -3.400861      3.076065
  C      -2.919737     -2.163486      3.826396
  C      -6.376731     -2.864596      0.126135
  C      -6.640717     -3.838028      1.269818
  C      -7.952873     -3.612296      2.057347
  C      -8.017247     -2.170331      2.612327
  C      -9.153498     -3.808295      1.116707
  C      -8.148103     -4.682836      3.170468
  C      -7.112445     -5.015041      4.289148
  C      -7.836655     -5.958269      5.285174
  C      -6.667057     -3.773404      5.069043
  C       0.443094     -2.421853      8.879771
  C      -0.392813     -3.254106      7.910036
  C      -0.236198     -4.756254      8.026737
  C      -0.664019     -5.235289      9.394123
  C       1.219622     -5.116505      7.863060
  C      -0.986282     -5.453629      6.858379
  C      -2.524341     -5.603035      6.748868
  C      -3.257454     -4.303055      7.039631
  C      -3.084620     -6.681295      7.693173
  H      -0.608516      1.846575      1.996073
  H       1.066478      1.144084      2.171210
  H       0.314624      1.286281      0.514404
  H       0.276991     -1.111066      1.456616
  H      -0.570855     -0.544787      2.947246
  H      -3.973167      0.056167      1.308030
  H      -3.045497      0.267184      2.839479
  H      -2.794478      1.377623      1.432115
  H      -0.903762     -0.906238     -0.882911
  H      -1.571376      0.752095     -0.622763
  H      -2.689704     -0.588978     -0.933563
  H      -3.283584     -2.195113      0.854643
  H      -1.578621     -2.668078      0.551520
  H      -0.142745     -2.577072      3.382122
  H      -0.312808     -3.961383      2.244178
  H      -0.936860     -4.079544      3.940017
  H      -3.004529     -2.864144      4.733665
  H      -2.311447     -1.320761      4.170373
  H      -3.969563     -1.785705      3.559726
  H      -5.445605     -3.124669     -0.390569
  H      -7.172816     -2.877273     -0.624055
  H      -6.272213     -1.827485      0.487231
  H      -5.796108     -3.804419      1.966347
  H      -6.653638     -4.872644      0.872730
  H      -8.159676     -1.447726      1.805421
  H      -8.864915     -2.055764      3.306149
  H      -7.104177     -1.886203      3.145093
  H     -10.107262     -3.695375      1.665163
  H      -9.135051     -4.819331      0.664470
  H      -9.146449     -3.057683      0.276738
  H      -8.349397     -5.641391      2.656455
  H      -9.098763     -4.430041      3.682199
  H      -7.128290     -6.302395      6.055941
  H      -8.247968     -6.845324      4.781970
  H      -8.672679     -5.440517      5.783512
  H      -7.525318     -3.139858      5.348284
  H      -6.159615     -4.082728      5.995049
  H      -5.959272     -3.158027      4.479019
  H       0.266596     -2.671311      9.922782
  H       1.489915     -2.523418      8.716653
  H       0.205256     -1.387784      8.764460
  H      -0.164190     -2.975639      6.881328
  H      -1.421559     -3.007148      8.043890
  H      -0.632333     -6.309670      9.448278
  H      -1.665621     -4.918554      9.622678
  H       0.001124     -4.849961     10.184205
  H       1.352902     -6.180721      7.910806
  H       1.850961     -4.671908      8.645639
  H       1.573584     -4.777604      6.899995
  H      -0.569893     -6.455958      6.787096
  H      -0.680514     -4.943875      5.941547
  H      -3.127636     -3.995428      8.092952
  H      -2.904088     -3.481352      6.390655
  H      -4.333894     -4.441999      6.859454
  H      -4.135847     -6.848763      7.447849
  H      -2.555185     -7.632041      7.599875
  H      -3.020209     -6.383015      8.743875
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.425691237427
  N      -3.084359     -4.142582      2.468363
  C      -2.815528     -5.033581      1.341669
  C      -2.563852     -6.446942      1.859822
  N      -3.602081     -6.809870      2.871903
  C      -4.878065     -7.242292      2.231476
  C      -6.047088     -6.988151      3.175352
  N      -5.904361     -5.652164      3.751434
  Mo     -4.017161     -5.048242      3.979548
  N      -2.861957     -5.930067      5.340330
  C      -2.204773     -7.162512      4.869985
  C      -3.085756     -7.835823      3.829020
  H      -2.030232     -7.894808      5.677032
  H      -1.205722     -6.948928      4.439132
  H      -3.960955     -8.282152      4.321377
  H      -2.549796     -8.631222      3.279793
  H      -6.977630     -7.102611      2.588599
  H      -6.083333     -7.780551      3.952444
  H      -5.003036     -6.629978      1.329297
  H      -4.814804     -8.305060      1.932109
  H      -1.943559     -4.727036      0.738890
  H      -3.674743     -5.043548      0.641430
  H      -1.594862     -6.471800      2.376621
  H      -2.553050     -7.202128      1.051709
  C       0.060121      1.072831      1.675640
  C      -0.515685     -0.326401      1.879447
  C      -1.854835     -0.620183      1.153624
  C      -2.979771      0.306124      1.671598
  C      -1.703160     -0.355688     -0.370189
  C      -2.240543     -2.123205      1.281043
  C      -2.265602     -2.915239      2.631695
  C      -0.851480     -3.353522      3.092908
  C      -2.962971     -2.141815      3.768603
  C      -6.374220     -2.877528      0.135146
  C      -6.650662     -3.853604      1.274241
  C      -7.970206     -3.630622      2.042940
  C      -8.043826     -2.197164      2.599689
  C      -9.167650     -3.826669      1.084087
  C      -8.170563     -4.703173      3.150705
  C      -7.134151     -5.019352      4.272130
  C      -7.845652     -5.964836      5.265385
  C      -6.705137     -3.773636      5.049508
  C       0.575116     -2.428657      8.856835
  C      -0.300278     -3.241123      7.897777
  C      -0.205430     -4.781854      8.018306
  C      -0.659943     -5.249422      9.406929
  C       1.257271     -5.205699      7.833937
  C      -0.987702     -5.461675      6.856183
  C      -2.534806     -5.575588      6.759707
  C      -3.249546     -4.270081      7.070201
  C      -3.106535     -6.649880      7.700240
  H      -0.645244      1.857886      2.008707
  H       0.990030      1.186021      2.264448
  H       0.314131      1.275225      0.611486
  H       0.233078     -1.076662      1.552581
  H      -0.657789     -0.494525      2.970020
  H      -3.949858      0.018848      1.235066
  H      -3.081764      0.271814      2.768851
  H      -2.790620      1.346336      1.381736
  H      -0.858618     -0.934307     -0.790902
  H      -1.529250      0.705687     -0.585026
  H      -2.621350     -0.649876     -0.908237
  H      -3.249759     -2.216413      0.843208
  H      -1.557673     -2.670017      0.602219
  H      -0.206566     -2.516410      3.390559
  H      -0.338247     -3.907840      2.289490
  H      -0.969291     -4.028239      3.956464
  H      -3.071147     -2.817546      4.654391
  H      -2.371790     -1.284723      4.117232
  H      -3.973661     -1.791956      3.467069
  H      -5.434697     -3.138596     -0.367175
  H      -7.165143     -2.887528     -0.631930
  H      -6.275906     -1.847331      0.498208
  H      -5.810114     -3.821587      1.986124
  H      -6.657025     -4.881159      0.878699
  H      -8.181088     -1.466348      1.782311
  H      -8.898070     -2.089477      3.284699
  H      -7.126248     -1.915157      3.148085
  H     -10.123363     -3.721540      1.621037
  H      -9.142248     -4.829708      0.629519
  H      -9.164372     -3.071582      0.236879
  H      -8.362928     -5.658668      2.633566
  H      -9.121542     -4.461123      3.656643
  H      -7.134140     -6.297311      6.037958
  H      -8.244051     -6.857603      4.760785
  H      -8.686241     -5.457701      5.759557
  H      -7.566786     -3.150917      5.323660
  H      -6.196784     -4.073311      5.978683
  H      -6.007352     -3.158958      4.459008
  H       0.377359     -2.675594      9.915740
  H       1.642781     -2.585080      8.676685
  H       0.377572     -1.353151      8.734363
  H      -0.053419     -2.969374      6.853199
  H      -1.341710     -2.938242      8.042792
  H      -0.673645     -6.346968      9.465849
  H      -1.663279     -4.886275      9.648589
  H       0.024019     -4.885699     10.191263
  H       1.349217     -6.299446      7.885151
  H       1.907848     -4.777938      8.611933
  H       1.635890     -4.880128      6.851823
  H      -0.602908     -6.488973      6.778454
  H      -0.661242     -4.955343      5.933152
  H      -3.109730     -3.979919      8.123515
  H      -2.890906     -3.449998      6.435725
  H      -4.331133     -4.392518      6.897627
  H      -4.168111     -6.798376      7.461755
  H      -2.592599     -7.610240      7.595164
  H      -3.027459     -6.354001      8.754982
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.421551152481
  N      -3.081974     -4.143709      2.482953
  C      -2.804811     -5.040965      1.364742
  C      -2.568351     -6.455886      1.890682
  N      -3.618447     -6.806047      2.898643
  C      -4.898084     -7.227466      2.254056
  C      -6.073334     -6.954844      3.190685
  N      -5.916019     -5.618232      3.760285
  Mo     -4.027682     -5.029236      3.994109
  N      -2.890936     -5.921316      5.359224
  C      -2.241233     -7.166662      4.903934
  C      -3.120834     -7.837627      3.863849
  H      -2.077569     -7.897398      5.718897
  H      -1.233925     -6.965368      4.475587
  H      -4.010392     -8.271324      4.349513
  H      -2.589393     -8.645229      3.321886
  H      -7.005577     -7.056037      2.599721
  H      -6.127859     -7.746052      3.972898
  H      -5.008367     -6.612636      1.347957
  H      -4.843239     -8.293152      1.958021
  H      -1.927235     -4.739117      0.768600
  H      -3.656772     -5.046096      0.659083
  H      -1.602731     -6.489400      2.415089
  H      -2.559674     -7.216134      1.087926
  C      -0.050694      1.144452      1.769687
  C      -0.593335     -0.289568      1.938432
  C      -1.903071     -0.614355      1.202181
  C      -3.058596      0.270720      1.734962
  C      -1.740989     -0.322669     -0.296103
  C      -2.260067     -2.136119      1.306090
  C      -2.276635     -2.915262      2.637764
  C      -0.865412     -3.335285      3.091471
  C      -2.979729     -2.155762      3.740432
  C      -6.266513     -3.017103      0.022752
  C      -6.607217     -3.922089      1.229377
  C      -7.937146     -3.638343      1.987413
  C      -8.006626     -2.177019      2.472172
  C      -9.124724     -3.875951      1.060144
  C      -8.158511     -4.659267      3.136584
  C      -7.141912     -4.958223      4.267907
  C      -7.875345     -5.875295      5.280695
  C      -6.701107     -3.703231      5.019367
  C       0.711594     -2.488171      8.836420
  C      -0.212473     -3.263543      7.897700
  C      -0.158524     -4.803825      7.987991
  C      -0.585328     -5.269180      9.373316
  C       1.301773     -5.255213      7.752819
  C      -0.996676     -5.465797      6.852847
  C      -2.560596     -5.559943      6.776375
  C      -3.272629     -4.239792      7.082861
  C      -3.148159     -6.624995      7.738047
  H      -0.769642      1.904131      2.096893
  H       0.852409      1.279786      2.361878
  H       0.216295      1.366762      0.742067
  H       0.176986     -1.007340      1.611723
  H      -0.752830     -0.483295      3.002198
  H      -4.014405     -0.041473      1.290374
  H      -3.174382      0.209261      2.821217
  H      -2.904786      1.344604      1.463970
  H      -0.879390     -0.867803     -0.715383
  H      -1.600392      0.763325     -0.492824
  H      -2.643780     -0.635757     -0.832878
  H      -3.268032     -2.245689      0.869029
  H      -1.573812     -2.672525      0.637562
  H      -0.226336     -2.493047      3.380233
  H      -0.359927     -3.889002      2.292110
  H      -0.968433     -4.003536      3.960897
  H      -3.090566     -2.809140      4.601588
  H      -2.403496     -1.287874      4.088797
  H      -3.950999     -1.833992      3.426926
  H      -5.307909     -3.343134     -0.444845
  H      -7.030224     -3.047620     -0.762105
  H      -6.146497     -1.953079      0.322423
  H      -5.785136     -3.862592      1.950279
  H      -6.626276     -4.985943      0.891725
  H      -8.140639     -1.503110      1.632527
  H      -8.860905     -2.020330      3.157932
  H      -7.111938     -1.869766      2.986056
  H     -10.077562     -3.716628      1.603103
  H      -9.110976     -4.913129      0.673665
  H      -9.117448     -3.194519      0.171293
  H      -8.356336     -5.635384      2.659156
  H      -9.116100     -4.382307      3.628020
  H      -7.176062     -6.203326      6.062383
  H      -8.279737     -6.773107      4.793971
  H      -8.718115     -5.345749      5.761264
  H      -7.556736     -3.054991      5.277746
  H      -6.203792     -3.993128      5.955121
  H      -5.983634     -3.109937      4.419423
  H       0.547437     -2.755433      9.861771
  H       1.778600     -2.648807      8.630683
  H       0.533386     -1.424253      8.755384
  H      -0.001497     -2.981313      6.867483
  H      -1.246264     -2.948732      8.077318
  H      -0.627261     -6.362346      9.421734
  H      -1.581022     -4.889505      9.651844
  H       0.132490     -4.926998     10.128317
  H       1.363263     -6.348033      7.786186
  H       1.987990     -4.858059      8.509415
  H       1.669701     -4.935357      6.774079
  H      -0.638303     -6.508937      6.768168
  H      -0.670003     -4.966805      5.925455
  H      -3.138230     -3.942685      8.130029
  H      -2.918804     -3.422673      6.444159
  H      -4.350401     -4.362950      6.912021
  H      -4.218636     -6.768801      7.512883
  H      -2.644399     -7.607564      7.638354
  H      -3.062910     -6.318878      8.790247
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.425760756433
  N      -3.065449     -4.146774      2.478783
  C      -2.790232     -5.037391      1.355751
  C      -2.561980     -6.454859      1.875148
  N      -3.609186     -6.806795      2.879792
  C      -4.886693     -7.220596      2.230579
  C      -6.056661     -6.956198      3.168670
  N      -5.899568     -5.625872      3.754413
  Mo     -4.007729     -5.039546      3.987559
  N      -2.862009     -5.937521      5.347968
  C      -2.223097     -7.178658      4.876970
  C      -3.111146     -7.840394      3.835319
  H      -2.061508     -7.915503      5.681638
  H      -1.218330     -6.980245      4.449495
  H      -3.993975     -8.273830      4.326637
  H      -2.584445     -8.645847      3.288932
  H      -6.985032     -7.054712      2.571863
  H      -6.108118     -7.754054      3.939996
  H      -4.996987     -6.601189      1.330499
  H      -4.838546     -8.283501      1.927029
  H      -1.901259     -4.739480      0.770451
  H      -3.636598     -5.035606      0.636275
  H      -1.596630     -6.490927      2.396427
  H      -2.556490     -7.208084      1.065611
  C      -0.019683      1.131342      1.693283
  C      -0.574735     -0.281550      1.898332
  C      -1.897153     -0.616235      1.171026
  C      -3.025702      0.279918      1.660546
  C      -1.740090     -0.371793     -0.321976
  C      -2.263593     -2.123219      1.297256
  C      -2.265881     -2.912405      2.636364
  C      -0.840009     -3.326376      3.073720
  C      -2.960036     -2.155073      3.775657
  C      -6.344162     -2.928369      0.080380
  C      -6.637447     -3.867926      1.251843
  C      -7.952680     -3.620560      2.022917
  C      -8.008884     -2.177219      2.546962
  C      -9.153330     -3.836239      1.087977
  C      -8.152499     -4.668984      3.151357
  C      -7.121789     -4.984885      4.274955
  C      -7.838918     -5.923910      5.271456
  C      -6.681304     -3.740226      5.053291
  C       0.599438     -2.455051      8.831567
  C      -0.265881     -3.252421      7.867765
  C      -0.189974     -4.804599      8.019230
  C      -0.676219     -5.247917      9.415253
  C       1.277534     -5.269061      7.854329
  C      -0.967130     -5.488035      6.863808
  C      -2.521364     -5.587072      6.761889
  C      -3.226321     -4.269408      7.080859
  C      -3.103694     -6.656827      7.711071
  H      -0.733962      1.894726      2.009944
  H       0.898851      1.272368      2.280484
  H       0.231491      1.327660      0.653538
  H       0.186859     -1.005724      1.585091
  H      -0.720331     -0.446840      2.967609
  H      -3.982924     -0.031491      1.213689
  H      -3.133700      0.256815      2.737597
  H      -2.847718      1.320397      1.369335
  H      -0.894406     -0.929630     -0.720398
  H      -1.579081      0.691159     -0.538458
  H      -2.645625     -0.691269     -0.857640
  H      -3.275908     -2.240356      0.863758
  H      -1.578491     -2.659891      0.624357
  H      -0.196920     -2.473962      3.344498
  H      -0.336882     -3.878345      2.259541
  H      -0.923982     -3.995992      3.947174
  H      -3.047517     -2.824518      4.656815
  H      -2.377181     -1.290354      4.118076
  H      -3.965269     -1.823905      3.482732
  H      -5.400957     -3.216355     -0.409100
  H      -7.127579     -2.951836     -0.686857
  H      -6.231689     -1.884530      0.414985
  H      -5.800913     -3.818860      1.959883
  H      -6.656253     -4.910337      0.881852
  H      -8.147852     -1.477436      1.721485
  H      -8.855100     -2.044489      3.236137
  H      -7.100737     -1.888030      3.072423
  H     -10.101295     -3.696317      1.631522
  H      -9.142037     -4.860137      0.678646
  H      -9.154525     -3.144081      0.209639
  H      -8.355260     -5.630625      2.647485
  H      -9.099764     -4.411604      3.657365
  H      -7.130434     -6.254278      6.043642
  H      -8.241326     -6.816814      4.769555
  H      -8.678848     -5.410088      5.763827
  H      -7.538118     -3.105932      5.325907
  H      -6.176722     -4.043594      5.983225
  H      -5.976606     -3.133014      4.459189
  H       0.369530     -2.695831      9.886928
  H       1.680013     -2.640570      8.674341
  H       0.416644     -1.372390      8.687084
  H       0.002063     -2.986957      6.822811
  H      -1.312951     -2.921606      7.995989
  H      -0.701710     -6.347952      9.492515
  H      -1.686540     -4.855952      9.638297
  H      -0.002487     -4.890481     10.200910
  H       1.357438     -6.369478      7.926729
  H       1.919993     -4.848076      8.632453
  H       1.675714     -4.963263      6.870204
  H      -0.585525     -6.524225      6.807056
  H      -0.633850     -4.992141      5.934006
  H      -3.087253     -3.989552      8.122970
  H      -2.854073     -3.455837      6.455931
  H      -4.303958     -4.369497      6.906012
  H      -4.172786     -6.791007      7.479801
  H      -2.602235     -7.635430      7.608389
  H      -3.015638     -6.359836      8.761186
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.423883350853
  N      -3.061839     -4.172927      2.479735
  C      -2.764937     -5.065691      1.358229
  C      -2.535822     -6.477713      1.891687
  N      -3.598156     -6.828366      2.889066
  C      -4.866642     -7.247317      2.222111
  C      -6.052752     -6.988810      3.145788
  N      -5.912402     -5.657811      3.731539
  Mo     -4.023507     -5.062725      3.988703
  N      -2.887315     -5.950765      5.374390
  C      -2.233609     -7.186566      4.908678
  C      -3.105103     -7.856372      3.858595
  H      -2.070445     -7.917773      5.719386
  H      -1.230827     -6.982372      4.486802
  H      -3.988719     -8.293062      4.343982
  H      -2.566366     -8.657037      3.322264
  H      -6.971543     -7.096219      2.539368
  H      -6.106464     -7.783309      3.919839
  H      -4.969413     -6.630463      1.318364
  H      -4.807547     -8.308907      1.921441
  H      -1.864352     -4.768215      0.780441
  H      -3.604842     -5.071962      0.624782
  H      -1.574696     -6.507469      2.425805
  H      -2.514170     -7.234407      1.084612
  C       0.007140      1.100877      1.658256
  C      -0.547169     -0.306161      1.868466
  C      -1.885316     -0.627545      1.154541
  C      -3.021849      0.287288      1.675444
  C      -1.745807     -0.365882     -0.375081
  C      -2.248261     -2.139851      1.294429
  C      -2.262926     -2.928154      2.641480
  C      -0.851927     -3.331209      3.103229
  C      -2.963657     -2.159350      3.765665
  C      -6.370082     -2.849637      0.135654
  C      -6.647333     -3.838045      1.253703
  C      -7.961675     -3.603211      2.018861
  C      -7.990275     -2.177783      2.598417
  C      -9.173680     -3.754673      1.047308
  C      -8.181060     -4.687267      3.119294
  C      -7.143015     -5.026790      4.242932
  C      -7.857614     -5.979740      5.221482
  C      -6.712232     -3.788091      5.033556
  C       0.625459     -2.411611      8.841088
  C      -0.281782     -3.242309      7.908449
  C      -0.195265     -4.783150      8.025946
  C      -0.622296     -5.244672      9.427504
  C       1.257182     -5.206945      7.806395
  C      -1.001807     -5.472665      6.874078
  C      -2.546829     -5.592947      6.792426
  C      -3.251008     -4.287711      7.117735
  C      -3.098342     -6.666552      7.736358
  H      -0.709802      1.878113      1.996727
  H       0.938258      1.225009      2.242431
  H       0.250798      1.304339      0.586341
  H       0.211930     -1.046850      1.535963
  H      -0.679641     -0.472446      2.961603
  H      -3.989577     -0.014129      1.244027
  H      -3.116219      0.253934      2.779184
  H      -2.845794      1.328953      1.382250
  H      -0.891228     -0.934526     -0.805424
  H      -1.589384      0.698526     -0.593947
  H      -2.662149     -0.676973     -0.907052
  H      -3.251726     -2.255127      0.862837
  H      -1.561352     -2.680798      0.616852
  H      -0.231131     -2.476365      3.378444
  H      -0.331484     -3.877900      2.315573
  H      -0.945048     -4.000669      3.971527
  H      -3.071324     -2.832202      4.638114
  H      -2.387218     -1.293036      4.118296
  H      -3.963450     -1.821773      3.461000
  H      -5.440432     -3.109389     -0.370036
  H      -7.171793     -2.837137     -0.628108
  H      -6.255276     -1.836583      0.515841
  H      -5.798859     -3.828653      1.965279
  H      -6.672623     -4.850857      0.844938
  H      -8.101993     -1.415373      1.784972
  H      -8.845487     -2.062007      3.278092
  H      -7.047663     -1.940618      3.164277
  H     -10.133314     -3.614294      1.571995
  H      -9.183488     -4.762069      0.602678
  H      -9.140377     -3.015372      0.197192
  H      -8.396316     -5.633590      2.594480
  H      -9.125094     -4.432357      3.627673
  H      -7.147270     -6.318593      5.994889
  H      -8.256095     -6.866099      4.704461
  H      -8.697611     -5.477798      5.715071
  H      -7.572118     -3.166194      5.301951
  H      -6.209680     -4.094941      5.965141
  H      -6.013169     -3.173543      4.449246
  H       0.451368     -2.645700      9.913671
  H       1.680680     -2.572480      8.629240
  H       0.435257     -1.332500      8.716590
  H      -0.058160     -2.977606      6.856631
  H      -1.311903     -2.935845      8.081972
  H      -0.640414     -6.342917      9.485164
  H      -1.614665     -4.882523      9.691569
  H       0.083546     -4.874321     10.198009
  H       1.342060     -6.300900      7.855306
  H       1.930282     -4.772060      8.573949
  H       1.613327     -4.884854      6.813339
  H      -0.616629     -6.494264      6.793868
  H      -0.693767     -4.969927      5.943779
  H      -3.093497     -4.000113      8.176452
  H      -2.882429     -3.468601      6.479786
  H      -4.338358     -4.399815      6.949528
  H      -4.161561     -6.816009      7.508509
  H      -2.587684     -7.617938      7.622049
  H      -2.999854     -6.371470      8.791672
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.425671607973
  N      -3.062141     -4.151392      2.502768
  C      -2.765701     -5.039880      1.381687
  C      -2.544241     -6.456272      1.903944
  N      -3.603486     -6.805131      2.898981
  C      -4.874632     -7.214115      2.233449
  C      -6.057213     -6.947716      3.157625
  N      -5.904065     -5.620210      3.746251
  Mo     -4.015724     -5.039473      4.003492
  N      -2.890254     -5.940554      5.377412
  C      -2.245336     -7.181930      4.918819
  C      -3.120347     -7.840654      3.863948
  H      -2.093586     -7.916513      5.730299
  H      -1.235492     -6.985458      4.504260
  H      -4.013192     -8.269963      4.340727
  H      -2.589912     -8.646588      3.325493
  H      -6.978071     -7.043231      2.553432
  H      -6.120955     -7.743832      3.928948
  H      -4.972146     -6.591679      1.334684
  H      -4.821485     -8.275164      1.926930
  H      -1.871924     -4.739637      0.811093
  H      -3.597937     -5.039212      0.652937
  H      -1.584167     -6.495753      2.435274
  H      -2.532959     -7.211638      1.096601
  C      -0.040106      1.088840      1.675611
  C      -0.607677     -0.300765      1.872016
  C      -1.959243     -0.592308      1.180889
  C      -3.075984      0.318381      1.758931
  C      -1.864345     -0.308937     -0.351151
  C      -2.324273     -2.096643      1.303380
  C      -2.280421     -2.901611      2.651178
  C      -0.839663     -3.311584      3.061512
  C      -2.968391     -2.161008      3.817096
  C      -6.262328     -3.011683      0.027624
  C      -6.593274     -3.922997      1.220477
  C      -7.912978     -3.625682      1.982324
  C      -7.940892     -2.169869      2.492119
  C      -9.112499     -3.818427      1.042241
  C      -8.150164     -4.654699      3.124595
  C      -7.130338     -4.970988      4.253159
  C      -7.857563     -5.901369      5.248355
  C      -6.697161     -3.726967      5.023904
  C       0.698005     -2.469586      8.839621
  C      -0.222751     -3.261275      7.903001
  C      -0.179236     -4.809521      8.021902
  C      -0.628324     -5.253621      9.419367
  C       1.277440     -5.280990      7.806694
  C      -1.002025     -5.485318      6.881020
  C      -2.557802     -5.585230      6.793611
  C      -3.270287     -4.276862      7.106966
  C      -3.128706     -6.652301      7.745860
  H      -0.723400      1.866677      2.031886
  H       0.894023      1.194573      2.243008
  H       0.179686      1.291881      0.615875
  H       0.126557     -1.038574      1.514297
  H      -0.713856     -0.476789      2.959631
  H      -4.053659      0.038079      1.342251
  H      -3.141133      0.258891      2.867280
  H      -2.910468      1.369728      1.482764
  H      -1.032437     -0.877361     -0.813726
  H      -1.707353      0.754689     -0.554672
  H      -2.796858     -0.594798     -0.864783
  H      -3.350722     -2.192585      0.903060
  H      -1.665975     -2.632674      0.588799
  H      -0.198361     -2.461137      3.324025
  H      -0.349159     -3.864065      2.241115
  H      -0.903622     -3.978915      3.940461
  H      -3.020815     -2.847613      4.709121
  H      -2.389115     -1.287006      4.146213
  H      -4.003863     -1.835869      3.553383
  H      -5.318385     -3.337710     -0.450859
  H      -7.038877     -3.027809     -0.748691
  H      -6.128196     -1.959058      0.339778
  H      -5.762707     -3.879125      1.936810
  H      -6.628012     -4.977349      0.873385
  H      -8.046008     -1.464609      1.655369
  H      -8.796953     -2.003194      3.171873
  H      -7.022601     -1.905303      3.027665
  H     -10.066377     -3.624673      1.573485
  H      -9.136732     -4.857747      0.659578
  H      -9.071008     -3.141640      0.161091
  H      -8.369308     -5.623327      2.641443
  H      -9.098223     -4.363992      3.621021
  H      -7.158197     -6.231972      6.028911
  H      -8.254589     -6.793712      4.746549
  H      -8.701339     -5.385229      5.731470
  H      -7.552305     -3.089558      5.283198
  H      -6.202917     -4.022393      5.958909
  H      -5.986681     -3.127909      4.432806
  H       0.503527     -2.709891      9.891463
  H       1.768038     -2.663228      8.643728
  H       0.537873     -1.385281      8.720261
  H       0.013975     -2.996340      6.860650
  H      -1.258149     -2.923910      8.067869
  H      -0.675815     -6.353504      9.485497
  H      -1.621814     -4.858966      9.684448
  H       0.085038     -4.902962     10.180543
  H       1.332401     -6.381923      7.863480
  H       1.957304     -4.870285      8.568188
  H       1.657530     -4.977018      6.816237
  H      -0.635062     -6.525008      6.811884
  H      -0.675721     -4.993869      5.947307
  H      -3.129493     -3.989926      8.156301
  H      -2.911464     -3.458764      6.477248
  H      -4.348255     -4.390668      6.929620
  H      -4.195166     -6.794830      7.522199
  H      -2.624727     -7.621198      7.639779
  H      -3.033619     -6.353505      8.797241
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.424941578990
  N      -3.041966     -4.166166      2.495794
  C      -2.754150     -5.057204      1.377997
  C      -2.545506     -6.476214      1.899907
  N      -3.606290     -6.815696      2.895109
  C      -4.881889     -7.212461      2.231477
  C      -6.058587     -6.939782      3.157856
  N      -5.893895     -5.613206      3.749649
  Mo     -4.000242     -5.042986      4.000644
  N      -2.875672     -5.954719      5.370619
  C      -2.246938     -7.205295      4.905165
  C      -3.132637     -7.856822      3.856366
  H      -2.099844     -7.943848      5.712294
  H      -1.234970     -7.020335      4.484263
  H      -4.028213     -8.276731      4.338624
  H      -2.610737     -8.671473      3.316891
  H      -6.981501     -7.026923      2.552906
  H      -6.125647     -7.738805      3.925606
  H      -4.975210     -6.587231      1.334540
  H      -4.841579     -8.274773      1.922884
  H      -1.855933     -4.766560      0.811344
  H      -3.584082     -5.048602      0.647055
  H      -1.585280     -6.522518      2.428629
  H      -2.541322     -7.230534      1.091676
  C      -0.112976      1.192114      1.676644
  C      -0.622864     -0.255710      1.886485
  C      -1.947322     -0.622749      1.182327
  C      -3.092013      0.245128      1.694537
  C      -1.814270     -0.365929     -0.305701
  C      -2.286995     -2.140854      1.311375
  C      -2.260988     -2.920670      2.641541
  C      -0.827480     -3.305872      3.060482
  C      -2.951620     -2.176128      3.768957
  C      -6.286589     -2.972062      0.041483
  C      -6.604763     -3.883623      1.232844
  C      -7.913447     -3.599893      2.002550
  C      -7.936595     -2.154675      2.515165
  C      -9.116513     -3.791027      1.071095
  C      -8.132641     -4.632272      3.140409
  C      -7.111798     -4.959774      4.266603
  C      -7.847529     -5.891746      5.261057
  C      -6.660053     -3.719690      5.046819
  C       0.614803     -2.492240      8.817204
  C      -0.259775     -3.281679      7.861269
  C      -0.183383     -4.822865      8.014838
  C      -0.657887     -5.259919      9.406592
  C       1.280431     -5.285620      7.850913
  C      -0.967307     -5.506301      6.868618
  C      -2.526908     -5.594288      6.781046
  C      -3.217723     -4.260243      7.097134
  C      -3.114330     -6.654558      7.751633
  H      -0.853741      1.933431      2.014066
  H       0.811634      1.359568      2.246754
  H       0.118136      1.413568      0.635189
  H       0.159135     -0.957282      1.553611
  H      -0.750425     -0.435986      2.954729
  H      -4.047440     -0.085980      1.256708
  H      -3.190811      0.213842      2.765114
  H      -2.939849      1.298425      1.406710
  H      -0.964370     -0.903931     -0.715850
  H      -1.677762      0.707998     -0.520093
  H      -2.721067     -0.703106     -0.825605
  H      -3.303183     -2.272847      0.895334
  H      -1.612115     -2.671682      0.632864
  H      -0.194840     -2.441956      3.311036
  H      -0.331566     -3.856786      2.245563
  H      -0.883819     -3.969967      3.938040
  H      -3.028625     -2.836945      4.635899
  H      -2.381508     -1.300019      4.105775
  H      -3.943907     -1.866467      3.480199
  H      -5.347450     -3.293001     -0.440293
  H      -7.066675     -2.989315     -0.727938
  H      -6.148393     -1.923337      0.356377
  H      -5.770140     -3.839681      1.942208
  H      -6.644999     -4.933078      0.880080
  H      -8.053576     -1.460923      1.685921
  H      -8.781456     -1.996120      3.198811
  H      -7.030056     -1.884485      3.039893
  H     -10.056319     -3.609995      1.607575
  H      -9.140315     -4.820688      0.685040
  H      -9.091527     -3.119058      0.186148
  H      -8.356678     -5.593988      2.647854
  H      -9.072810     -4.348466      3.644558
  H      -7.147860     -6.231141      6.038243
  H      -8.257779     -6.780040      4.757604
  H      -8.686521     -5.367316      5.748775
  H      -7.510975     -3.070092      5.312534
  H      -6.165455     -4.029670      5.979989
  H      -5.941054     -3.120804      4.455217
  H       0.394153     -2.729962      9.863349
  H       1.690812     -2.678506      8.658232
  H       0.435841     -1.420158      8.675565
  H      -0.001056     -3.019577      6.818901
  H      -1.303434     -2.951355      7.994324
  H      -0.684309     -6.353503      9.486313
  H      -1.665149     -4.868158      9.631229
  H       0.019659     -4.902169     10.185334
  H       1.361500     -6.378611      7.927716
  H       1.925122     -4.864663      8.622435
  H       1.671376     -4.986838      6.869130
  H      -0.591959     -6.547417      6.818699
  H      -0.635003     -5.020641      5.932696
  H      -3.070309     -3.967056      8.143087
  H      -2.836686     -3.450945      6.458784
  H      -4.298993     -4.355104      6.926164
  H      -4.191616     -6.784445      7.538966
  H      -2.623396     -7.647204      7.651056
  H      -3.009261     -6.343617      8.801245
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.427168438951
  N      -3.018643     -4.197414      2.508145
  C      -2.709784     -5.089495      1.393520
  C      -2.522203     -6.511041      1.929004
  N      -3.602277     -6.841124      2.911803
  C      -4.873404     -7.229700      2.230188
  C      -6.066287     -6.949025      3.140464
  N      -5.898567     -5.625410      3.738086
  Mo     -4.000656     -5.066978      4.007911
  N      -2.888103     -5.977113      5.393190
  C      -2.260260     -7.230982      4.935697
  C      -3.142630     -7.882049      3.882119
  H      -2.123725     -7.968127      5.747984
  H      -1.244033     -7.051936      4.522195
  H      -4.044012     -8.296151      4.360459
  H      -2.620169     -8.700496      3.349772
  H      -6.984184     -7.025946      2.519921
  H      -6.152472     -7.752831      3.908509
  H      -4.949944     -6.602711      1.328549
  H      -4.834598     -8.292379      1.923677
  H      -1.785827     -4.803631      0.845085
  H      -3.528317     -5.073456      0.633820
  H      -1.566992     -6.565153      2.474681
  H      -2.510445     -7.267800      1.122609
  C      -0.132634      1.191846      1.640126
  C      -0.645467     -0.240921      1.866901
  C      -1.978034     -0.616502      1.176480
  C      -3.139028      0.247528      1.711709
  C      -1.865704     -0.347993     -0.333149
  C      -2.295427     -2.145193      1.318380
  C      -2.248225     -2.941565      2.657540
  C      -0.810847     -3.325426      3.068326
  C      -2.940403     -2.202950      3.806458
  C      -6.269153     -2.942610      0.042748
  C      -6.590128     -3.872538      1.211857
  C      -7.893359     -3.567772      1.987153
  C      -7.874157     -2.121306      2.523676
  C      -9.114349     -3.708935      1.047541
  C      -8.140638     -4.615123      3.114269
  C      -7.120682     -4.967350      4.244169
  C      -7.867238     -5.905952      5.223573
  C      -6.666593     -3.735546      5.036664
  C       0.642327     -2.432853      8.792737
  C      -0.264178     -3.264126      7.871700
  C      -0.186683     -4.809440      8.025698
  C      -0.626159     -5.239286      9.439228
  C       1.268421     -5.259357      7.821961
  C      -0.991190     -5.510621      6.887822
  C      -2.540458     -5.623887      6.804987
  C      -3.249527     -4.325579      7.134950
  C      -3.093595     -6.696465      7.749342
  H      -0.865077      1.937514      1.962765
  H       0.790225      1.367340      2.210658
  H       0.098178      1.390966      0.595461
  H       0.130006     -0.948762      1.538175
  H      -0.763491     -0.404968      2.941434
  H      -4.099926     -0.088944      1.286323
  H      -3.226961      0.203420      2.799598
  H      -3.001900      1.307857      1.423719
  H      -1.000269     -0.879819     -0.766865
  H      -1.749674      0.732435     -0.554585
  H      -2.780299     -0.694180     -0.842086
  H      -3.317710     -2.283353      0.916706
  H      -1.615193     -2.667873      0.621339
  H      -0.179264     -2.458378      3.306960
  H      -0.318744     -3.881282      2.256052
  H      -0.858705     -3.983846      3.951116
  H      -3.002958     -2.876568      4.679188
  H      -2.375034     -1.324062      4.143378
  H      -3.949816     -1.890779      3.530366
  H      -5.342149     -3.265988     -0.451877
  H      -7.062612     -2.933606     -0.718761
  H      -6.112704     -1.905927      0.376325
  H      -5.744648     -3.856940      1.916039
  H      -6.651588     -4.912283      0.844979
  H      -7.969386     -1.395502      1.700243
  H      -8.719899     -1.951406      3.207697
  H      -6.940651     -1.889829      3.060742
  H     -10.057811     -3.500697      1.581768
  H      -9.174409     -4.738796      0.649139
  H      -9.060965     -3.017924      0.175002
  H      -8.384883     -5.571039      2.614866
  H      -9.079418     -4.315697      3.617423
  H      -7.172627     -6.255389      6.004793
  H      -8.276856     -6.788514      4.707762
  H      -8.707587     -5.385367      5.707951
  H      -7.516120     -3.084911      5.297833
  H      -6.178762     -4.054209      5.972843
  H      -5.942688     -3.136822      4.454736
  H       0.462329     -2.651119      9.861242
  H       1.701189     -2.607657      8.590211
  H       0.459486     -1.357736      8.648878
  H      -0.040417     -3.015713      6.813010
  H      -1.295655     -2.943125      8.039863
  H      -0.652543     -6.339084      9.524090
  H      -1.622424     -4.855061      9.691961
  H       0.074294     -4.863209     10.203701
  H       1.347142     -6.357542      7.902131
  H       1.937047     -4.817054      8.580548
  H       1.633799     -4.966325      6.819337
  H      -0.607958     -6.537785      6.826473
  H      -0.680946     -5.022814      5.949726
  H      -3.100431     -4.060654      8.175758
  H      -2.889163     -3.507566      6.522681
  H      -4.326843     -4.427015      6.958722
  H      -4.158637     -6.837486      7.527753
  H      -2.587457     -7.658220      7.636141
  H      -2.989290     -6.409111      8.797420
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.424790181011
  N      -3.042044     -4.162221      2.518339
  C      -2.726946     -5.048344      1.399106
  C      -2.524114     -6.463029      1.926027
  N      -3.598750     -6.805818      2.907232
  C      -4.859124     -7.205259      2.219865
  C      -6.051285     -6.943278      3.128378
  N      -5.907179     -5.621884      3.730960
  Mo     -4.018620     -5.042133      4.013401
  N      -2.906764     -5.948010      5.404498
  C      -2.269125     -7.191724      4.945111
  C      -3.135191     -7.842636      3.879404
  H      -2.127748     -7.925724      5.754780
  H      -1.259910     -7.003582      4.539007
  H      -4.031650     -8.264156      4.348763
  H      -2.603502     -8.650188      3.350133
  H      -6.959302     -7.034282      2.508963
  H      -6.126141     -7.742676      3.890384
  H      -4.942053     -6.579668      1.324184
  H      -4.806691     -8.263461      1.908214
  H      -1.811649     -4.757098      0.855802
  H      -3.538026     -5.042257      0.645523
  H      -1.572291     -6.505518      2.468261
  H      -2.504015     -7.216201      1.116252
  C      -0.081301      1.092565      1.642174
  C      -0.625063     -0.302346      1.847216
  C      -1.986627     -0.607606      1.181172
  C      -3.087361      0.300322      1.763725
  C      -1.920164     -0.339888     -0.353111
  C      -2.338957     -2.107554      1.314689
  C      -2.271917     -2.900941      2.659395
  C      -0.829017     -3.279427      3.057970
  C      -2.940247     -2.159659      3.826765
  C      -6.289288     -2.963608      0.047032
  C      -6.596886     -3.897988      1.210567
  C      -7.908656     -3.617710      1.966617
  C      -7.921820     -2.183240      2.508212
  C      -9.104725     -3.774873      0.999975
  C      -8.152535     -4.662729      3.092903
  C      -7.137853     -4.989844      4.229682
  C      -7.861553     -5.936078      5.203186
  C      -6.723307     -3.754262      5.022214
  C       0.735498     -2.490654      8.837742
  C      -0.201784     -3.275244      7.908487
  C      -0.171845     -4.816657      8.029712
  C      -0.622514     -5.253172      9.424596
  C       1.277906     -5.298898      7.814035
  C      -1.003365     -5.493555      6.892419
  C      -2.560553     -5.578580      6.817772
  C      -3.245854     -4.242209      7.124417
  C      -3.136872     -6.632093      7.791906
  H      -0.775480      1.865551      2.029756
  H       0.869816      1.198190      2.191950
  H       0.108501      1.309468      0.557684
  H       0.112109     -1.037174      1.465822
  H      -0.703397     -0.481109      2.949153
  H      -4.067894      0.017260      1.359203
  H      -3.131801      0.248777      2.877210
  H      -2.920593      1.334637      1.484308
  H      -1.098493     -0.908417     -0.823714
  H      -1.765072      0.710740     -0.562092
  H      -2.855789     -0.634683     -0.855921
  H      -3.361578     -2.219870      0.930740
  H      -1.690407     -2.640248      0.595681
  H      -0.206368     -2.413729      3.294299
  H      -0.338110     -3.828470      2.248991
  H      -0.871203     -3.940919      3.937352
  H      -2.982821     -2.842503      4.712534
  H      -2.362911     -1.284171      4.153588
  H      -3.975507     -1.839836      3.572681
  H      -5.355461     -3.263916     -0.437559
  H      -7.075097     -2.968877     -0.728915
  H      -6.161598     -1.933769      0.386055
  H      -5.761724     -3.868719      1.930709
  H      -6.630573     -4.930208      0.840914
  H      -8.013017     -1.454978      1.677341
  H      -8.776667     -2.029380      3.181624
  H      -6.995083     -1.943797      3.066428
  H     -10.057641     -3.580931      1.515520
  H      -9.142167     -4.796304      0.599399
  H      -9.040524     -3.082162      0.131291
  H      -8.373956     -5.616275      2.590399
  H      -9.095278     -4.380758      3.588401
  H      -7.164060     -6.265659      5.986869
  H      -8.245252     -6.824610      4.684872
  H      -8.710716     -5.435462      5.683444
  H      -7.582978     -3.132707      5.275875
  H      -6.237813     -4.055368      5.960289
  H      -6.016732     -3.145645      4.444549
  H       0.541302     -2.722469      9.891764
  H       1.798304     -2.697873      8.637210
  H       0.588437     -1.407585      8.712450
  H       0.035365     -3.015298      6.870825
  H      -1.229768     -2.929093      8.079250
  H      -0.678588     -6.347918      9.489853
  H      -1.608647     -4.851070      9.688705
  H       0.097614     -4.905960     10.183757
  H       1.324466     -6.393400      7.871345
  H       1.965699     -4.890089      8.572095
  H       1.653575     -4.998692      6.827844
  H      -0.644068     -6.534611      6.830665
  H      -0.678795     -5.013174      5.952309
  H      -3.088504     -3.927645      8.187878
  H      -2.858086     -3.432723      6.461609
  H      -4.334851     -4.342628      6.953827
  H      -4.210405     -6.764535      7.583414
  H      -2.647631     -7.608117      7.689167
  H      -3.022800     -6.315288      8.844333
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.428274279492
  N      -3.030997     -4.182603      2.517678
  C      -2.729185     -5.068826      1.399518
  C      -2.531198     -6.488125      1.919770
  N      -3.599377     -6.823904      2.906539
  C      -4.869306     -7.210843      2.227921
  C      -6.055329     -6.936415      3.142154
  N      -5.889089     -5.616275      3.744664
  Mo     -3.996852     -5.057011      4.016842
  N      -2.890771     -5.979712      5.396044
  C      -2.261453     -7.226306      4.931019
  C      -3.140019     -7.869042      3.869511
  H      -2.123162     -7.966605      5.736956
  H      -1.247944     -7.042151      4.521955
  H      -4.041894     -8.284340      4.339990
  H      -2.619246     -8.682440      3.332673
  H      -6.970631     -7.013427      2.528317
  H      -6.137435     -7.738312      3.904085
  H      -4.950112     -6.580664      1.335010
  H      -4.827773     -8.269999      1.913094
  H      -1.823335     -4.778207      0.850684
  H      -3.544539     -5.055583      0.656951
  H      -1.575432     -6.540443      2.453803
  H      -2.525936     -7.242100      1.111376
  C      -0.172732      1.191617      1.623086
  C      -0.675306     -0.243662      1.837489
  C      -2.016533     -0.609029      1.164455
  C      -3.161226      0.263307      1.717220
  C      -1.924462     -0.343264     -0.350646
  C      -2.336569     -2.132217      1.307398
  C      -2.266486     -2.920336      2.649372
  C      -0.818791     -3.293703      3.042484
  C      -2.942813     -2.181173      3.806946
  C      -6.207849     -3.021243      0.020186
  C      -6.559182     -3.921709      1.215193
  C      -7.859429     -3.574121      1.989504
  C      -7.810793     -2.117949      2.508576
  C      -9.081567     -3.700280      1.056315
  C      -8.124428     -4.604830      3.127068
  C      -7.107808     -4.956112      4.254427
  C      -7.852527     -5.889520      5.235449
  C      -6.652690     -3.724367      5.041352
  C       0.632152     -2.484433      8.828359
  C      -0.258240     -3.286840      7.884596
  C      -0.189056     -4.827860      8.032172
  C      -0.648333     -5.262404      9.428860
  C       1.268532     -5.288082      7.849210
  C      -0.987709     -5.519682      6.889796
  C      -2.541610     -5.622121      6.808542
  C      -3.243118     -4.307143      7.131827
  C      -3.104459     -6.687666      7.772778
  H      -0.901929      1.940692      1.984578
  H       0.764423      1.346660      2.176471
  H       0.034689      1.413512      0.559442
  H       0.097373     -0.951685      1.478224
  H      -0.772731     -0.425154      2.923616
  H      -4.125539     -0.063978      1.302015
  H      -3.234962      0.217535      2.811275
  H      -3.020144      1.319488      1.434841
  H      -1.073551     -0.882436     -0.796726
  H      -1.800019      0.727736     -0.568615
  H      -2.842308     -0.681098     -0.853595
  H      -3.361578     -2.270418      0.921853
  H      -1.670214     -2.657403      0.601043
  H      -0.193604     -2.425218      3.275873
  H      -0.331248     -3.844751      2.226117
  H      -0.849707     -3.953826      3.928259
  H      -2.990909     -2.859488      4.685078
  H      -2.372191     -1.301923      4.135016
  H      -3.965981     -1.866850      3.546467
  H      -5.281681     -3.382640     -0.466938
  H      -6.996557     -3.006646     -0.746158
  H      -6.026745     -1.975408      0.329540
  H      -5.716462     -3.911669      1.922043
  H      -6.641686     -4.972560      0.869186
  H      -7.888342     -1.398142      1.676813
  H      -8.655607     -1.917595      3.192673
  H      -6.872965     -1.900990      3.040572
  H     -10.020143     -3.460382      1.590052
  H      -9.166463     -4.735148      0.672001
  H      -9.009527     -3.022134      0.181434
  H      -8.379534     -5.563475      2.639770
  H      -9.060116     -4.287055      3.627357
  H      -7.159104     -6.238744      6.014433
  H      -8.262278     -6.770895      4.721921
  H      -8.690391     -5.367540      5.720759
  H      -7.499023     -3.070561      5.299581
  H      -6.166121     -4.037629      5.976167
  H      -5.928558     -3.130834      4.458401
  H       0.415624     -2.708118      9.888538
  H       1.705306     -2.683995      8.657430
  H       0.464445     -1.401403      8.676714
  H      -0.009716     -3.031101      6.838842
  H      -1.297218     -2.954039      8.029148
  H      -0.676599     -6.356937      9.508021
  H      -1.646323     -4.874502      9.668122
  H       0.043690     -4.899809     10.200691
  H       1.342630     -6.381737      7.924264
  H       1.927991     -4.863598      8.615243
  H       1.650042     -4.991096      6.861303
  H      -0.611029     -6.556506      6.837539
  H      -0.667322     -5.036895      5.949393
  H      -3.093687     -4.019401      8.186967
  H      -2.873059     -3.487972      6.498724
  H      -4.325249     -4.413440      6.955883
  H      -4.176920     -6.828656      7.567016
  H      -2.605761     -7.660334      7.661750
  H      -2.990862     -6.382929      8.824086
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.424610990054
  N      -3.000569     -4.181159      2.536502
  C      -2.682270     -5.066290      1.418933
  C      -2.507538     -6.491454      1.950597
  N      -3.597880     -6.821602      2.923157
  C      -4.865425     -7.194444      2.225222
  C      -6.063396     -6.915322      3.127068
  N      -5.892334     -5.598426      3.739529
  Mo     -3.991405     -5.051562      4.028361
  N      -2.901101     -5.983790      5.422427
  C      -2.279579     -7.240669      4.960367
  C      -3.157701     -7.873223      3.892751
  H      -2.160158     -7.989974      5.769367
  H      -1.253027     -7.070903      4.557867
  H      -4.069585     -8.279015      4.362725
  H      -2.636235     -8.697371      3.364338
  H      -6.975777     -6.978714      2.493301
  H      -6.162909     -7.727559      3.885762
  H      -4.926475     -6.557677      1.327145
  H      -4.835269     -8.255181      1.909722
  H      -1.742482     -4.783909      0.890554
  H      -3.486914     -5.041618      0.640358
  H      -1.556092     -6.551267      2.504297
  H      -2.492237     -7.241752      1.137981
  C      -0.144315      1.176285      1.602169
  C      -0.660270     -0.238598      1.854609
  C      -2.006060     -0.622157      1.184596
  C      -3.159037      0.239405      1.725881
  C      -1.928490     -0.377574     -0.329481
  C      -2.317983     -2.139036      1.345368
  C      -2.246539     -2.920007      2.684446
  C      -0.798748     -3.277420      3.085127
  C      -2.935270     -2.186003      3.828234
  C      -6.282666     -2.931611      0.025602
  C      -6.584992     -3.848217      1.199050
  C      -7.885520     -3.574986      1.958565
  C      -7.902464     -2.150905      2.484946
  C      -9.075845     -3.742287      1.006561
  C      -8.119409     -4.609274      3.090503
  C      -7.117426     -4.947738      4.236291
  C      -7.872812     -5.888712      5.211375
  C      -6.679756     -3.716830      5.033223
  C       0.687397     -2.463397      8.783462
  C      -0.237511     -3.287944      7.874559
  C      -0.166400     -4.834831      8.028521
  C      -0.594835     -5.258110      9.449901
  C       1.289046     -5.298077      7.806257
  C      -0.988918     -5.532773      6.902566
  C      -2.548304     -5.630693      6.827994
  C      -3.249955     -4.313723      7.157497
  C      -3.119452     -6.699766      7.783847
  H      -0.860572      1.921034      1.916859
  H       0.788076      1.357255      2.160705
  H       0.065296      1.347156      0.561527
  H       0.105321     -0.943209      1.528243
  H      -0.759508     -0.382865      2.927331
  H      -4.129286     -0.097631      1.313095
  H      -3.226494      0.204210      2.812774
  H      -3.029176      1.294335      1.425460
  H      -1.072299     -0.910663     -0.770368
  H      -1.818660      0.696997     -0.566991
  H      -2.857376     -0.728566     -0.818279
  H      -3.349046     -2.287236      0.959129
  H      -1.651261     -2.665465      0.646768
  H      -0.176392     -2.393648      3.305308
  H      -0.304096     -3.829117      2.264652
  H      -0.821761     -3.931495      3.971081
  H      -2.992270     -2.848463      4.696560
  H      -2.375076     -1.301871      4.159993
  H      -3.935593     -1.888774      3.549883
  H      -5.349887     -3.232998     -0.450257
  H      -7.061929     -2.949515     -0.747043
  H      -6.154364     -1.900088      0.355101
  H      -5.753420     -3.807114      1.913008
  H      -6.620785     -4.881490      0.836466
  H      -8.008588     -1.457645      1.656230
  H      -8.744670     -1.999586      3.159155
  H      -7.003024     -1.890932      3.024673
  H     -10.011607     -3.546526      1.528297
  H      -9.115943     -4.760634      0.620133
  H      -9.024126     -3.071181      0.125252
  H      -8.346036     -5.560066      2.587017
  H      -9.058841     -4.324982      3.586197
  H      -7.185815     -6.231552      6.003944
  H      -8.271195     -6.773443      4.691569
  H      -8.724838     -5.369412      5.684501
  H      -7.533907     -3.068351      5.282512
  H      -6.206214     -4.038490      5.977182
  H      -5.947958     -3.116967      4.454455
  H       0.527009     -2.687610      9.840295
  H       1.739985     -2.631935      8.567998
  H       0.502817     -1.399966      8.651792
  H      -0.029886     -3.035917      6.815722
  H      -1.265341     -2.965554      8.061347
  H      -0.630091     -6.360092      9.538817
  H      -1.589751     -4.862243      9.715938
  H       0.118556     -4.883523     10.201266
  H       1.358600     -6.400726      7.892522
  H       1.970206     -4.857236      8.553728
  H       1.648473     -5.014209      6.796038
  H      -0.613462     -6.568615      6.842282
  H      -0.675753     -5.047465      5.961466
  H      -3.106565     -4.051288      8.191279
  H      -2.874181     -3.500908      6.547988
  H      -4.324552     -4.400797      6.977280
  H      -4.192853     -6.824882      7.569470
  H      -2.625579     -7.683584      7.673101
  H      -3.010917     -6.405878      8.828629
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.429042586663
  N      -3.004571     -4.197414      2.537407
  C      -2.676672     -5.084673      1.423016
  C      -2.504687     -6.506653      1.957269
  N      -3.597943     -6.832710      2.926259
  C      -4.861381     -7.207798      2.225339
  C      -6.062425     -6.927710      3.122359
  N      -5.895953     -5.611703      3.733645
  Mo     -3.999797     -5.062102      4.027619
  N      -2.907973     -5.984232      5.422387
  C      -2.286138     -7.241118      4.967129
  C      -3.160589     -7.879679      3.900610
  H      -2.165051     -7.981624      5.778813
  H      -1.265121     -7.071458      4.565159
  H      -4.071716     -8.283114      4.367392
  H      -2.640245     -8.702770      3.374635
  H      -6.969956     -6.993495      2.489924
  H      -6.164855     -7.734991      3.880972
  H      -4.922068     -6.574124      1.328666
  H      -4.824689     -8.267350      1.910008
  H      -1.736253     -4.803374      0.902170
  H      -3.473389     -5.061017      0.642562
  H      -1.557130     -6.566536      2.514081
  H      -2.486369     -7.260650      1.148319
  C      -0.219408      1.207164      1.619081
  C      -0.704989     -0.231117      1.846472
  C      -2.046733     -0.615816      1.184906
  C      -3.191199      0.243153      1.739600
  C      -1.972933     -0.361313     -0.326532
  C      -2.349007     -2.137485      1.334248
  C      -2.256724     -2.925804      2.672858
  C      -0.804144     -3.279407      3.053620
  C      -2.934434     -2.198584      3.836462
  C      -6.211003     -2.996685      0.004885
  C      -6.555194     -3.905605      1.185358
  C      -7.851275     -3.564531      1.958300
  C      -7.797450     -2.116998      2.487090
  C      -9.069626     -3.678416      1.016909
  C      -8.123608     -4.597578      3.091106
  C      -7.119244     -4.953958      4.230192
  C      -7.875780     -5.891025      5.200012
  C      -6.673436     -3.726640      5.030057
  C       0.708398     -2.482320      8.788448
  C      -0.220776     -3.290719      7.874762
  C      -0.171921     -4.834201      8.027838
  C      -0.617921     -5.253434      9.436173
  C       1.280037     -5.312816      7.819006
  C      -0.995863     -5.525265      6.900541
  C      -2.552355     -5.617773      6.829924
  C      -3.245530     -4.296498      7.148840
  C      -3.117507     -6.676898      7.796556
  H      -0.954033      1.946742      1.978767
  H       0.720246      1.379410      2.165406
  H      -0.023832      1.421335      0.557679
  H       0.071108     -0.930079      1.488564
  H      -0.793036     -0.403538      2.929134
  H      -4.155747     -0.092845      1.329035
  H      -3.255167      0.202384      2.829146
  H      -3.059740      1.294307      1.452911
  H      -1.125103     -0.893393     -0.774117
  H      -1.859469      0.707790     -0.550278
  H      -2.893052     -0.710293     -0.819264
  H      -3.376032     -2.287726      0.959370
  H      -1.686442     -2.656009      0.621283
  H      -0.185414     -2.399243      3.266449
  H      -0.320096     -3.832025      2.236329
  H      -0.818506     -3.932277      3.941649
  H      -2.967464     -2.878010      4.711910
  H      -2.373694     -1.311363      4.161383
  H      -3.958112     -1.898984      3.583610
  H      -5.288564     -3.346589     -0.482497
  H      -7.000528     -2.979199     -0.760413
  H      -6.031863     -1.959280      0.327001
  H      -5.711810     -3.901513      1.891642
  H      -6.640067     -4.947841      0.828189
  H      -7.871478     -1.396704      1.658931
  H      -8.639485     -1.920699      3.169040
  H      -6.862790     -1.904901      3.024690
  H     -10.005656     -3.434318      1.546373
  H      -9.162259     -4.707507      0.627390
  H      -8.988301     -2.998604      0.144069
  H      -8.378488     -5.551170      2.595026
  H      -9.059657     -4.280524      3.586817
  H      -7.189979     -6.239855      5.987261
  H      -8.278643     -6.772128      4.678585
  H      -8.720644     -5.370738      5.676638
  H      -7.522647     -3.075584      5.281272
  H      -6.198865     -4.045771      5.970828
  H      -5.942461     -3.131075      4.456383
  H       0.523886     -2.697876      9.847489
  H       1.768011     -2.679632      8.586892
  H       0.547924     -1.407310      8.645555
  H       0.007162     -3.045194      6.822805
  H      -1.250015     -2.950473      8.046994
  H      -0.666397     -6.350255      9.521648
  H      -1.608262     -4.848283      9.694686
  H       0.095825     -4.891595     10.191012
  H       1.337431     -6.409460      7.900371
  H       1.961564     -4.884989      8.569378
  H       1.650981     -5.029314      6.821123
  H      -0.628046     -6.560513      6.843633
  H      -0.681113     -5.047453      5.959296
  H      -3.094794     -4.011836      8.196294
  H      -2.869559     -3.484195      6.517684
  H      -4.326894     -4.392165      6.973646
  H      -4.189428     -6.808915      7.590438
  H      -2.624347     -7.651723      7.688146
  H      -3.001057     -6.373413      8.843350
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.425835123567
  N      -3.011860     -4.185112      2.538212
  C      -2.719033     -5.063553      1.416860
  C      -2.526499     -6.483916      1.919888
  N      -3.590146     -6.821326      2.903809
  C      -4.859018     -7.195279      2.219759
  C      -6.043301     -6.921760      3.130202
  N      -5.871157     -5.607416      3.745028
  Mo     -3.977545     -5.062756      4.030779
  N      -2.888397     -6.010354      5.408807
  C      -2.263584     -7.248594      4.930866
  C      -3.139768     -7.874572      3.856732
  H      -2.129635     -7.995329      5.724670
  H      -1.252845     -7.062729      4.531270
  H      -4.042511     -8.288235      4.317096
  H      -2.623060     -8.683126      3.315658
  H      -6.953472     -6.987449      2.512408
  H      -6.133092     -7.728006      3.881085
  H      -4.933994     -6.558379      1.335964
  H      -4.823717     -8.251273      1.894703
  H      -1.823137     -4.775053      0.877394
  H      -3.525041     -5.044406      0.683122
  H      -1.572689     -6.541019      2.446273
  H      -2.529233     -7.231835      1.106442
  C      -0.179897      1.153835      1.546743
  C      -0.692990     -0.249461      1.793681
  C      -2.054597     -0.614351      1.155529
  C      -3.198565      0.256009      1.758675
  C      -2.015004     -0.336747     -0.380671
  C      -2.361171     -2.136685      1.310500
  C      -2.256712     -2.915737      2.654742
  C      -0.798541     -3.265422      3.028163
  C      -2.915974     -2.176879      3.813246
  C      -6.192906     -3.018626      0.023470
  C      -6.538897     -3.912921      1.217453
  C      -7.827036     -3.556720      1.993372
  C      -7.762009     -2.111329      2.515686
  C      -9.044938     -3.663902      1.055565
  C      -8.098016     -4.581753      3.129836
  C      -7.084827     -4.941276      4.255483
  C      -7.833276     -5.870719      5.232772
  C      -6.622320     -3.712573      5.043693
  C       0.558556     -2.486151      8.829617
  C      -0.301521     -3.305466      7.878720
  C      -0.206251     -4.839286      8.048254
  C      -0.664913     -5.268469      9.447010
  C       1.250565     -5.278018      7.889989
  C      -0.982883     -5.548076      6.901930
  C      -2.531616     -5.657529      6.819119
  C      -3.234120     -4.344014      7.144482
  C      -3.082687     -6.723520      7.788021
  H      -0.882603      1.908473      1.889293
  H       0.760113      1.319706      2.088412
  H       0.009066      1.333120      0.486895
  H       0.056046     -0.965248      1.431417
  H      -0.758067     -0.402489      2.883949
  H      -4.177631     -0.067069      1.371447
  H      -3.237502      0.193449      2.870295
  H      -3.077783      1.321641      1.476553
  H      -1.160527     -0.869886     -0.868080
  H      -1.914983      0.741714     -0.603514
  H      -2.950092     -0.677152     -0.856826
  H      -3.393817     -2.276515      0.952150
  H      -1.713882     -2.663613      0.586156
  H      -0.185734     -2.386481      3.245492
  H      -0.313587     -3.810328      2.209348
  H      -0.801377     -3.922869      3.916108
  H      -2.957091     -2.847448      4.686181
  H      -2.343580     -1.297241      4.135327
  H      -3.935887     -1.866815      3.559809
  H      -5.275831     -3.382851     -0.465414
  H      -6.984156     -2.999696     -0.741625
  H      -6.003870     -1.980899      0.333357
  H      -5.693858     -3.911936      1.922575
  H      -6.633111     -4.956075      0.869149
  H      -7.833996     -1.393820      1.683213
  H      -8.597136     -1.905515      3.201612
  H      -6.823773     -1.905306      3.048492
  H      -9.975659     -3.407405      1.584925
  H      -9.147342     -4.690949      0.673274
  H      -8.956522     -2.990814      0.182310
  H      -8.364087     -5.533354      2.639828
  H      -9.024822     -4.257338      3.632967
  H      -7.142587     -6.223975      6.010434
  H      -8.246075     -6.748699      4.717042
  H      -8.667449     -5.345300      5.718026
  H      -7.462582     -3.053129      5.301379
  H      -6.139279     -4.027754      5.977355
  H      -5.896139     -3.125452      4.460720
  H       0.318743     -2.691089      9.903583
  H       1.636898     -2.693654      8.682188
  H       0.385715     -1.398191      8.643122
  H      -0.043414     -3.058683      6.829073
  H      -1.344229     -2.980006      8.002233
  H      -0.670382     -6.358623      9.537019
  H      -1.665804     -4.895846      9.666729
  H       0.009688     -4.890591     10.227880
  H       1.345486     -6.365145      7.980517
  H       1.892395     -4.837277      8.660802
  H       1.628720     -4.985350      6.900780
  H      -0.598047     -6.585880      6.866803
  H      -0.663344     -5.072987      5.952078
  H      -3.082212     -4.053062      8.207339
  H      -2.861270     -3.520631      6.507022
  H      -4.317186     -4.453696      6.964689
  H      -4.155566     -6.868093      7.590609
  H      -2.582780     -7.692721      7.674262
  H      -2.960433     -6.415160      8.840217
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.429431182816
  N      -3.004856     -4.187349      2.550060
  C      -2.693300     -5.068168      1.431101
  C      -2.513179     -6.491685      1.949127
  N      -3.593888     -6.823129      2.924422
  C      -4.860773     -7.191370      2.228349
  C      -6.055152     -6.911443      3.130128
  N      -5.880691     -5.598205      3.745569
  Mo     -3.984682     -5.059407      4.041256
  N      -2.907765     -6.006304      5.432663
  C      -2.283464     -7.254319      4.963476
  C      -3.156690     -7.879077      3.886582
  H      -2.162092     -8.004941      5.765321
  H      -1.261472     -7.077551      4.567304
  H      -4.069384     -8.285938      4.345462
  H      -2.638047     -8.696345      3.352836
  H      -6.964264     -6.970461      2.502455
  H      -6.157146     -7.720745      3.883906
  H      -4.923606     -6.552486      1.338717
  H      -4.827842     -8.248913      1.906186
  H      -1.772284     -4.782305      0.902559
  H      -3.494378     -5.043674      0.670832
  H      -1.562009     -6.552900      2.492389
  H      -2.505976     -7.241647      1.136922
  C      -0.243057      1.219463      1.557194
  C      -0.720885     -0.218473      1.803383
  C      -2.069133     -0.613456      1.156026
  C      -3.219990      0.249369      1.714455
  C      -2.007232     -0.368718     -0.365721
  C      -2.365614     -2.136228      1.326164
  C      -2.261256     -2.912732      2.674050
  C      -0.802564     -3.257396      3.053356
  C      -2.935541     -2.178264      3.835427
  C      -6.174594     -3.023644      0.000827
  C      -6.529523     -3.914468      1.194879
  C      -7.821111     -3.553822      1.963415
  C      -7.757874     -2.108664      2.478864
  C      -9.033947     -3.660045      1.020861
  C      -8.102566     -4.574335      3.104486
  C      -7.100023     -4.932745      4.243517
  C      -7.859414     -5.865161      5.215576
  C      -6.646873     -3.706745      5.036354
  C       0.657848     -2.499965      8.828478
  C      -0.250992     -3.309656      7.901016
  C      -0.178791     -4.851273      8.042901
  C      -0.612568     -5.284433      9.450841
  C       1.276328     -5.307429      7.831650
  C      -0.995770     -5.548606      6.911178
  C      -2.551864     -5.652287      6.841665
  C      -3.257266     -4.340675      7.172678
  C      -3.107934     -6.721839      7.805579
  H      -0.980419      1.960878      1.913440
  H       0.700203      1.399391      2.096609
  H      -0.053351      1.424749      0.489237
  H       0.057862     -0.918890      1.444401
  H      -0.799850     -0.383616      2.892511
  H      -4.188534     -0.091888      1.315101
  H      -3.277161      0.213071      2.810107
  H      -3.095400      1.302361      1.417335
  H      -1.154109     -0.901603     -0.817633
  H      -1.902111      0.700015     -0.603618
  H      -2.931206     -0.726791     -0.848179
  H      -3.399089     -2.290019      0.963990
  H      -1.708111     -2.661867      0.611700
  H      -0.191026     -2.372280      3.267070
  H      -0.313109     -3.805000      2.233983
  H      -0.803832     -3.910367      3.944889
  H      -2.967785     -2.852139      4.717268
  H      -2.370700     -1.290843      4.151905
  H      -3.965386     -1.877322      3.582054
  H      -5.253831     -3.389575     -0.479398
  H      -6.960230     -3.005190     -0.769800
  H      -5.987334     -1.986412      0.310096
  H      -5.689153     -3.913136      1.904680
  H      -6.622527     -4.957850      0.849150
  H      -7.824313     -1.397532      1.641896
  H      -8.597599     -1.899566      3.158874
  H      -6.825344     -1.900792      3.015141
  H      -9.964720     -3.398940      1.546539
  H      -9.138297     -4.686884      0.641787
  H      -8.940311     -2.989695      0.146689
  H      -8.365805     -5.527000      2.616437
  H      -9.034953     -4.246153      3.599039
  H      -7.175162     -6.218115      6.003254
  H      -8.265501     -6.743501      4.694657
  H      -8.702319     -5.341581      5.691832
  H      -7.490968     -3.048337      5.284115
  H      -6.173882     -4.026215      5.977437
  H      -5.912981     -3.118076      4.459300
  H       0.464390     -2.722831      9.889488
  H       1.724143     -2.692778      8.637537
  H       0.486529     -1.421314      8.683037
  H      -0.026103     -3.051742      6.852624
  H      -1.285363     -2.983611      8.068576
  H      -0.640785     -6.381520      9.531547
  H      -1.606069     -4.898226      9.709810
  H       0.094971     -4.915284     10.209579
  H       1.348886     -6.404229      7.909656
  H       1.951506     -4.875228      8.585511
  H       1.641066     -5.015280      6.832165
  H      -0.621235     -6.588423      6.856292
  H      -0.682261     -5.067376      5.964471
  H      -3.113067     -4.066421      8.225098
  H      -2.886391     -3.517655      6.552880
  H      -4.336128     -4.443841      6.989935
  H      -4.183499     -6.859135      7.608412
  H      -2.611018     -7.696195      7.686229
  H      -2.985573     -6.420884      8.855619
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.428137034547
  N      -2.982532     -4.210242      2.565279
  C      -2.631413     -5.093514      1.450301
  C      -2.481254     -6.518046      1.987570
  N      -3.593421     -6.839567      2.939101
  C      -4.849374     -7.200461      2.217756
  C      -6.060723     -6.919613      3.100061
  N      -5.895117     -5.611616      3.726738
  Mo     -3.998469     -5.072098      4.044279
  N      -2.920287     -6.000694      5.446855
  C      -2.306742     -7.262267      4.992420
  C      -3.176293     -7.891292      3.917434
  H      -2.199726     -8.005023      5.803323
  H      -1.282601     -7.103739      4.597469
  H      -4.094275     -8.285171      4.376724
  H      -2.657679     -8.719310      3.397052
  H      -6.957988     -6.972867      2.452557
  H      -6.181529     -7.732155      3.849175
  H      -4.892860     -6.560721      1.323605
  H      -4.816795     -8.257517      1.895018
  H      -1.662363     -4.819822      0.959946
  H      -3.406867     -5.058129      0.638131
  H      -1.542851     -6.585109      2.563291
  H      -2.450324     -7.268110      1.174924
  C      -0.289854      1.210736      1.565938
  C      -0.763353     -0.211699      1.825322
  C      -2.116226     -0.619137      1.195293
  C      -3.258964      0.224100      1.772603
  C      -2.085291     -0.372803     -0.320106
  C      -2.389264     -2.141387      1.356985
  C      -2.257186     -2.923658      2.693359
  C      -0.793778     -3.243467      3.050184
  C      -2.927961     -2.206856      3.864239
  C      -6.146851     -3.023878     -0.016444
  C      -6.522188     -3.933164      1.153511
  C      -7.798342     -3.539240      1.943349
  C      -7.666398     -2.090236      2.485212
  C      -9.037201     -3.586729      1.012299
  C      -8.109069     -4.573331      3.068879
  C      -7.119195     -4.957702      4.215349
  C      -7.891440     -5.905363      5.160027
  C      -6.675706     -3.745019      5.045439
  C       0.721580     -2.495105      8.760278
  C      -0.208685     -3.302900      7.853394
  C      -0.170816     -4.845114      8.029698
  C      -0.629203     -5.245294      9.438674
  C       1.280084     -5.346380      7.831057
  C      -0.997475     -5.535016      6.911416
  C      -2.553409     -5.622133      6.847629
  C      -3.235695     -4.291372      7.158632
  C      -3.114674     -6.671615      7.825542
  H      -1.013938      1.944494      1.915661
  H       0.655847      1.405155      2.096193
  H      -0.118530      1.394410      0.507076
  H       0.003436     -0.905149      1.466569
  H      -0.822457     -0.359441      2.908196
  H      -4.229100     -0.121933      1.380960
  H      -3.297701      0.183000      2.864294
  H      -3.146805      1.273677      1.481806
  H      -1.240703     -0.894679     -0.785771
  H      -1.993747      0.695094     -0.551938
  H      -3.013113     -0.737190     -0.789888
  H      -3.420332     -2.313388      1.005015
  H      -1.735291     -2.651362      0.631944
  H      -0.190482     -2.348211      3.239410
  H      -0.313695     -3.791831      2.228943
  H      -0.778989     -3.889971      3.939809
  H      -2.951845     -2.886572      4.725534
  H      -2.377782     -1.315820      4.193336
  H      -3.939529     -1.916847      3.620597
  H      -5.242591     -3.407409     -0.515558
  H      -6.944913     -2.965530     -0.769858
  H      -5.916215     -1.994869      0.315377
  H      -5.668824     -3.974407      1.847264
  H      -6.661984     -4.969774      0.786107
  H      -7.713174     -1.355281      1.666797
  H      -8.495501     -1.860098      3.174942
  H      -6.712961     -1.925453      3.016631
  H      -9.957908     -3.301163      1.551561
  H      -9.187534     -4.610365      0.610190
  H      -8.927762     -2.898106      0.148872
  H      -8.389461     -5.519417      2.564713
  H      -9.039361     -4.231367      3.560526
  H      -7.214526     -6.265913      5.949687
  H      -8.293427     -6.778347      4.620773
  H      -8.738043     -5.388179      5.633804
  H      -7.525084     -3.092975      5.292434
  H      -6.216889     -4.082568      5.989877
  H      -5.931196     -3.145067      4.493018
  H       0.521677     -2.690575      9.820861
  H       1.781065     -2.710340      8.573446
  H       0.572870     -1.422729      8.594225
  H       0.033233     -3.071656      6.799346
  H      -1.238558     -2.948975      8.014426
  H      -0.689598     -6.339337      9.536245
  H      -1.618753     -4.821706      9.688972
  H       0.085451     -4.886957     10.189487
  H       1.326944     -6.439439      7.922960
  H       1.963569     -4.923324      8.575688
  H       1.657672     -5.075362      6.837709
  H      -0.631228     -6.563240      6.859149
  H      -0.689220     -5.064315      5.973105
  H      -3.075477     -3.994267      8.204778
  H      -2.855385     -3.486030      6.511660
  H      -4.321437     -4.386751      6.990589
  H      -4.186706     -6.800041      7.626439
  H      -2.625663     -7.647742      7.720825
  H      -2.989793     -6.362792      8.867498
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.429915634932
  N      -2.959566     -4.222087      2.575503
  C      -2.619353     -5.107453      1.466417
  C      -2.481771     -6.533285      1.996671
  N      -3.593806     -6.844030      2.945928
  C      -4.851438     -7.191935      2.222660
  C      -6.061208     -6.899694      3.101035
  N      -5.882887     -5.592969      3.728546
  Mo     -3.982667     -5.073031      4.050755
  N      -2.921932     -6.016291      5.453610
  C      -2.320078     -7.285027      5.004048
  C      -3.193518     -7.902249      3.923212
  H      -2.227052     -8.029762      5.814659
  H      -1.290194     -7.136594      4.617837
  H      -4.120967     -8.285167      4.374736
  H      -2.685069     -8.736746      3.403597
  H      -6.957780     -6.941085      2.453431
  H      -6.192989     -7.712843      3.846657
  H      -4.888335     -6.549067      1.333047
  H      -4.826180     -8.248908      1.896878
  H      -1.664477     -4.839496      0.978517
  H      -3.388835     -5.066278      0.668023
  H      -1.544888     -6.610011      2.566379
  H      -2.464148     -7.285641      1.186560
  C      -0.363329      1.249304      1.579995
  C      -0.801973     -0.201281      1.814313
  C      -2.146510     -0.623319      1.192929
  C      -3.297925      0.203997      1.791632
  C      -2.125341     -0.361619     -0.320575
  C      -2.399980     -2.154024      1.349339
  C      -2.237778     -2.934198      2.683565
  C      -0.764957     -3.251106      3.010518
  C      -2.885148     -2.221782      3.868849
  C      -6.124706     -3.041136     -0.032345
  C      -6.499711     -3.930404      1.151132
  C      -7.770898     -3.528795      1.933163
  C      -7.649223     -2.085961      2.461535
  C      -8.994871     -3.585757      0.998407
  C      -8.084227     -4.544035      3.066196
  C      -7.102665     -4.920808      4.213861
  C      -7.885167     -5.852771      5.166043
  C      -6.652147     -3.704840      5.028325
  C       0.709080     -2.494822      8.751024
  C      -0.218721     -3.319749      7.851392
  C      -0.171123     -4.858036      8.034285
  C      -0.612454     -5.251506      9.450697
  C       1.274828     -5.344448      7.834923
  C      -0.999242     -5.562052      6.918782
  C      -2.555206     -5.643317      6.856274
  C      -3.238025     -4.315509      7.168764
  C      -3.119723     -6.690060      7.837138
  H      -1.103505      1.970881      1.959095
  H       0.579669      1.446988      2.101391
  H      -0.199237      1.466769      0.516931
  H      -0.020695     -0.880241      1.431322
  H      -0.855354     -0.376628      2.897873
  H      -4.261889     -0.152323      1.403432
  H      -3.334522      0.146681      2.885425
  H      -3.201719      1.266894      1.516631
  H      -1.276178     -0.870223     -0.799737
  H      -2.050066      0.713864     -0.543246
  H      -3.047072     -0.735750     -0.785522
  H      -3.432627     -2.332573      1.014292
  H      -1.752691     -2.657003      0.613100
  H      -0.156206     -2.355513      3.181676
  H      -0.303731     -3.809341      2.184690
  H      -0.729731     -3.888582      3.907998
  H      -2.870838     -2.900197      4.746739
  H      -2.327982     -1.323750      4.170434
  H      -3.926345     -1.942610      3.654075
  H      -5.221813     -3.429942     -0.523070
  H      -6.915717     -2.993360     -0.793191
  H      -5.899144     -2.011456      0.285551
  H      -5.652030     -3.963400      1.850572
  H      -6.636762     -4.968234      0.796122
  H      -7.694894     -1.365925      1.635914
  H      -8.474445     -1.851128      3.147547
  H      -6.706342     -1.914177      2.993202
  H      -9.911997     -3.291376      1.530241
  H      -9.142747     -4.607457      0.610201
  H      -8.878746     -2.912053      0.129857
  H      -8.364644     -5.491579      2.573646
  H      -9.011459     -4.194222      3.552488
  H      -7.216497     -6.213346      5.960540
  H      -8.288824     -6.726693      4.634114
  H      -8.730884     -5.325354      5.632861
  H      -7.494114     -3.039448      5.267950
  H      -6.199524     -4.033797      5.974741
  H      -5.901383     -3.119709      4.470251
  H       0.517034     -2.678550      9.820434
  H       1.766657     -2.709130      8.560898
  H       0.557906     -1.420195      8.574473
  H       0.008897     -3.096875      6.791842
  H      -1.245572     -2.974014      8.015028
  H      -0.660028     -6.344485      9.556426
  H      -1.598827     -4.841333      9.701585
  H       0.101892     -4.878991     10.200315
  H       1.330057     -6.437779      7.940458
  H       1.958283     -4.904450      8.576484
  H       1.642186     -5.083141      6.829526
  H      -0.639034     -6.601649      6.879401
  H      -0.686495     -5.102910      5.966169
  H      -3.085333     -4.025621      8.217384
  H      -2.858845     -3.506163      6.533205
  H      -4.320607     -4.407690      6.993192
  H      -4.194117     -6.815262      7.645209
  H      -2.635849     -7.669055      7.730986
  H      -2.988732     -6.378989      8.881059
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.429374537659
  N      -2.983166     -4.195979      2.597634
  C      -2.662655     -5.068200      1.476337
  C      -2.497575     -6.493484      1.984461
  N      -3.589022     -6.823470      2.945337
  C      -4.848412     -7.170728      2.226015
  C      -6.053437     -6.890134      3.110993
  N      -5.872993     -5.589075      3.749480
  Mo     -3.977527     -5.071218      4.075453
  N      -2.927438     -6.041876      5.474350
  C      -2.309409     -7.287272      4.998320
  C      -3.174977     -7.890553      3.902636
  H      -2.204732     -8.047284      5.791942
  H      -1.282265     -7.116391      4.618225
  H      -4.095981     -8.290052      4.346320
  H      -2.659029     -8.707119      3.369398
  H      -6.951456     -6.926883      2.464184
  H      -6.179545     -7.709640      3.850506
  H      -4.891237     -6.521037      1.343615
  H      -4.821367     -8.223672      1.891424
  H      -1.733916     -4.785895      0.969004
  H      -3.446727     -5.033550      0.704035
  H      -1.552859     -6.563096      2.533690
  H      -2.489230     -7.236570      1.166463
  C      -0.348951      1.259089      1.460372
  C      -0.791280     -0.175791      1.756513
  C      -2.159411     -0.612538      1.153644
  C      -3.320910      0.230986      1.719807
  C      -2.148728     -0.393844     -0.378851
  C      -2.418233     -2.136690      1.357027
  C      -2.268147     -2.902335      2.710122
  C      -0.793603     -3.206494      3.065235
  C      -2.940725     -2.176750      3.878487
  C      -6.076858     -3.078318     -0.038220
  C      -6.473502     -3.950577      1.162048
  C      -7.740522     -3.515938      1.939147
  C      -7.592950     -2.073821      2.450599
  C      -8.963206     -3.545482      1.000480
  C      -8.075079     -4.525793      3.081988
  C      -7.093495     -4.920327      4.235303
  C      -7.881494     -5.863717      5.177642
  C      -6.635764     -3.717093      5.059361
  C       0.676454     -2.528668      8.819553
  C      -0.241619     -3.332435      7.900013
  C      -0.172328     -4.875963      8.048481
  C      -0.599590     -5.300884      9.463047
  C       1.281897     -5.338055      7.828328
  C      -1.000264     -5.579334      6.928093
  C      -2.557458     -5.683660      6.877287
  C      -3.259854     -4.370281      7.212174
  C      -3.106340     -6.748821      7.854993
  H      -1.092534      1.989198      1.819224
  H       0.617377      1.468421      1.967888
  H      -0.199629      1.442487      0.378600
  H      -0.004307     -0.862891      1.390227
  H      -0.831568     -0.322290      2.855307
  H      -4.298641     -0.135326      1.350765
  H      -3.347323      0.211218      2.816048
  H      -3.224074      1.275664      1.398807
  H      -1.292910     -0.916193     -0.845448
  H      -2.072585      0.669175     -0.644054
  H      -3.085899     -0.779591     -0.827878
  H      -3.459929     -2.318978      1.023220
  H      -1.766479     -2.657304      0.631039
  H      -0.204224     -2.301282      3.253151
  H      -0.302790     -3.746305      2.241642
  H      -0.750588     -3.851019      3.963840
  H      -2.953605     -2.848512      4.756831
  H      -2.390058     -1.276552      4.184621
  H      -3.975467     -1.893268      3.636795
  H      -5.174311     -3.492270     -0.519517
  H      -6.863491     -3.020220     -0.807651
  H      -5.837702     -2.050772      0.267191
  H      -5.628613     -3.998783      1.866133
  H      -6.628282     -4.987726      0.817676
  H      -7.612599     -1.355884      1.607822
  H      -8.426428     -1.814606      3.128253
  H      -6.647195     -1.922870      2.989406
  H      -9.875391     -3.230543      1.530804
  H      -9.131254     -4.561929      0.616926
  H      -8.829258     -2.873753      0.135645
  H      -8.368957     -5.468749      2.592549
  H      -9.002759     -4.163332      3.566197
  H      -7.214476     -6.237023      5.975605
  H      -8.285828     -6.728226      4.632960
  H      -8.730402     -5.341688      5.644070
  H      -7.473936     -3.048657      5.297783
  H      -6.187064     -4.066300      6.005791
  H      -5.879821     -3.128291      4.508052
  H       0.486858     -2.751418      9.875997
  H       1.743110     -2.727916      8.624749
  H       0.509079     -1.451834      8.674394
  H      -0.018864     -3.075540      6.851454
  H      -1.277133     -3.000795      8.073310
  H      -0.633678     -6.399142      9.548957
  H      -1.590562     -4.906751      9.728937
  H       0.116321     -4.931442     10.212987
  H       1.352499     -6.435275      7.912685
  H       1.963312     -4.903250      8.573621
  H       1.640727     -5.052237      6.824799
  H      -0.627259     -6.622363      6.874289
  H      -0.695523     -5.102117      5.974112
  H      -3.112965     -4.098810      8.263772
  H      -2.885396     -3.548122      6.594589
  H      -4.339230     -4.469649      7.030257
  H      -4.188704     -6.882229      7.676186
  H      -2.615873     -7.728701      7.731555
  H      -2.966299     -6.440002      8.903617
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.430419300154
  N      -2.968198     -4.198681      2.575388
  C      -2.639962     -5.075938      1.455967
  C      -2.479435     -6.503029      1.976533
  N      -3.577245     -6.827040      2.939156
  C      -4.840174     -7.173386      2.224964
  C      -6.043316     -6.886573      3.114105
  N      -5.860618     -5.581586      3.744354
  Mo     -3.963668     -5.065362      4.061993
  N      -2.923317     -6.039721      5.470451
  C      -2.300937     -7.287065      4.993061
  C      -3.165165     -7.894400      3.900741
  H      -2.195369     -8.048739      5.788507
  H      -1.272648     -7.116445      4.608313
  H      -4.088572     -8.291544      4.347455
  H      -2.647476     -8.715551      3.369564
  H      -6.943831     -6.925079      2.473677
  H      -6.167091     -7.701792      3.858096
  H      -4.883629     -6.525558      1.339618
  H      -4.815702     -8.228811      1.894710
  H      -1.696538     -4.797886      0.950778
  H      -3.424765     -5.038001      0.671278
  H      -1.534439     -6.573313      2.532677
  H      -2.464924     -7.250619      1.161827
  C      -0.346695      1.266220      1.474239
  C      -0.790934     -0.174324      1.753668
  C      -2.133927     -0.614253      1.128061
  C      -3.295514      0.236977      1.681227
  C      -2.092397     -0.401181     -0.397504
  C      -2.396469     -2.140265      1.330063
  C      -2.259787     -2.898501      2.685423
  C      -0.790344     -3.189284      3.056428
  C      -2.946622     -2.170035      3.842266
  C      -6.147911     -3.076749     -0.045789
  C      -6.515732     -3.953022      1.151834
  C      -7.763356     -3.521815      1.954640
  C      -7.604349     -2.080707      2.466301
  C      -9.006234     -3.555816      1.042302
  C      -8.071657     -4.525855      3.103108
  C      -7.075610     -4.910183      4.241456
  C      -7.848813     -5.844915      5.199395
  C      -6.612716     -3.696295      5.051199
  C       0.654104     -2.534997      8.856235
  C      -0.264314     -3.337466      7.934622
  C      -0.187206     -4.879680      8.064635
  C      -0.614543     -5.325774      9.467499
  C       1.270369     -5.333558      7.841627
  C      -1.008045     -5.566411      6.934904
  C      -2.561294     -5.685298      6.875961
  C      -3.278372     -4.381597      7.213355
  C      -3.093700     -6.763689      7.838786
  H      -1.092740      1.999241      1.818831
  H       0.595113      1.478102      2.001056
  H      -0.170768      1.446684      0.403898
  H      -0.001850     -0.863314      1.402237
  H      -0.857236     -0.316107      2.843803
  H      -4.258785     -0.126245      1.292231
  H      -3.345779      0.214530      2.777987
  H      -3.189572      1.289562      1.370266
  H      -1.237518     -0.929983     -0.849573
  H      -2.007543      0.664683     -0.655501
  H      -3.013016     -0.784410     -0.863436
  H      -3.430603     -2.322094      0.989305
  H      -1.741287     -2.667258      0.612063
  H      -0.212143     -2.278965      3.250007
  H      -0.286614     -3.724575      2.241761
  H      -0.751778     -3.830959      3.955415
  H      -2.962704     -2.840129      4.727055
  H      -2.401957     -1.262893      4.142429
  H      -3.982616     -1.894397      3.591832
  H      -5.254021     -3.479400     -0.542413
  H      -6.948031     -3.022398     -0.800205
  H      -5.909342     -2.051832      0.261766
  H      -5.655738     -4.001925      1.836748
  H      -6.679241     -4.986290      0.804542
  H      -7.652721     -1.366890      1.631245
  H      -8.413310     -1.826475      3.165516
  H      -6.647592     -1.923206      2.978951
  H      -9.904876     -3.238020      1.590275
  H      -9.184728     -4.573239      0.663493
  H      -8.890685     -2.887847      0.173035
  H      -8.372292     -5.471096      2.619492
  H      -8.987565     -4.161948      3.602437
  H      -7.171321     -6.210433      5.986798
  H      -8.259389     -6.714665      4.667092
  H      -8.689527     -5.317770      5.675108
  H      -7.449866     -3.029394      5.298193
  H      -6.151180     -4.030828      5.991939
  H      -5.868428     -3.111489      4.485322
  H       0.459631     -2.758681      9.917012
  H       1.722473     -2.735981      8.659321
  H       0.487712     -1.453087      8.710550
  H      -0.043400     -3.071184      6.888550
  H      -1.300838     -3.011896      8.113276
  H      -0.646459     -6.422056      9.537068
  H      -1.607746     -4.937103      9.737503
  H       0.100591     -4.967670     10.220321
  H       1.345394     -6.427874      7.909677
  H       1.949766     -4.909237      8.591173
  H       1.629398     -5.032675      6.847567
  H      -0.622934     -6.594969      6.863671
  H      -0.712246     -5.072300      5.996804
  H      -3.137311     -4.112221      8.268983
  H      -2.912043     -3.550548      6.597225
  H      -4.354540     -4.495231      7.024671
  H      -4.164307     -6.912233      7.644761
  H      -2.584622     -7.728039      7.714528
  H      -2.969678     -6.468023      8.886265
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.429612695782
  N      -2.936639     -4.208643      2.618612
  C      -2.589698     -5.080454      1.500101
  C      -2.463009     -6.512722      2.013080
  N      -3.582397     -6.832580      2.946935
  C      -4.836468     -7.158432      2.207150
  C      -6.050375     -6.870704      3.078318
  N      -5.865015     -5.577818      3.730934
  Mo     -3.965907     -5.078033      4.079484
  N      -2.941185     -6.063041      5.482273
  C      -2.337976     -7.317675      5.013672
  C      -3.199828     -7.908195      3.908945
  H      -2.253409     -8.076838      5.807246
  H      -1.307844     -7.163108      4.643090
  H      -4.133318     -8.292851      4.338913
  H      -2.690631     -8.733469      3.381411
  H      -6.940158     -6.890402      2.421256
  H      -6.199569     -7.693676      3.808197
  H      -4.861067     -6.501364      1.328416
  H      -4.816799     -8.208988      1.862852
  H      -1.625255     -4.810897      1.030826
  H      -3.347337     -5.024858      0.690284
  H      -1.531938     -6.599113      2.594020
  H      -2.438841     -7.253295      1.192777
  C      -0.453292      1.272319      1.486151
  C      -0.859327     -0.174946      1.761769
  C      -2.202653     -0.635834      1.170623
  C      -3.349364      0.191032      1.763717
  C      -2.211525     -0.422557     -0.348270
  C      -2.433553     -2.157049      1.368178
  C      -2.237892     -2.906471      2.712077
  C      -0.757510     -3.188011      3.028924
  C      -2.880957     -2.187177      3.893247
  C      -6.060792     -3.109386     -0.063214
  C      -6.470790     -3.976349      1.127304
  C      -7.700003     -3.496615      1.940899
  C      -7.476147     -2.059313      2.472277
  C      -8.949230     -3.475125      1.035410
  C      -8.050599     -4.497706      3.072892
  C      -7.080298     -4.905737      4.218309
  C      -7.874949     -5.847242      5.145094
  C      -6.627179     -3.709226      5.062800
  C       0.650254     -2.486518      8.734693
  C      -0.268825     -3.350369      7.854688
  C      -0.185831     -4.886695      8.047575
  C      -0.603119     -5.276327      9.480446
  C       1.261850     -5.350528      7.836594
  C      -1.009762     -5.609145      6.936901
  C      -2.566521     -5.698509      6.882823
  C      -3.255693     -4.371981      7.202776
  C      -3.119649     -6.754096      7.861835
  H      -1.197499      1.990729      1.862214
  H       0.493880      1.497482      1.986897
  H      -0.312983      1.463470      0.414241
  H      -0.074047     -0.846795      1.385241
  H      -0.893156     -0.317703      2.847571
  H      -4.314601     -0.181240      1.396696
  H      -3.365244      0.161106      2.859806
  H      -3.268096      1.241234      1.461781
  H      -1.370175     -0.935450     -0.824360
  H      -2.150581      0.641734     -0.599922
  H      -3.134731     -0.817759     -0.790442
  H      -3.468060     -2.354924      1.056216
  H      -1.801565     -2.670017      0.632390
  H      -0.172018     -2.276527      3.194790
  H      -0.287000     -3.738664      2.200433
  H      -0.694083     -3.820601      3.924478
  H      -2.859646     -2.850082      4.772361
  H      -2.330731     -1.283922      4.182913
  H      -3.915122     -1.920178      3.677616
  H      -5.182842     -3.549044     -0.565548
  H      -6.857684     -3.020778     -0.811182
  H      -5.773149     -2.086775      0.248284
  H      -5.611128     -4.064235      1.805793
  H      -6.684777     -5.006131      0.771992
  H      -7.496926     -1.333246      1.655182
  H      -8.270782     -1.776631      3.176748
  H      -6.511714     -1.944752      2.982815
  H      -9.834386     -3.119083      1.589761
  H      -9.176354     -4.487651      0.646082
  H      -8.806222     -2.805159      0.173290
  H      -8.368647     -5.435578      2.578959
  H      -8.961893     -4.112075      3.560784
  H      -7.214469     -6.223633      5.935043
  H      -8.280576     -6.709033      4.594116
  H      -8.718135     -5.323285      5.615002
  H      -7.464453     -3.040171      5.302539
  H      -6.188596     -4.055650      6.008256
  H      -5.865866     -3.122349      4.526972
  H       0.489552     -2.655706      9.814305
  H       1.695443     -2.669061      8.529075
  H       0.468461     -1.425627      8.549341
  H      -0.068352     -3.135318      6.784153
  H      -1.293053     -3.029804      8.034174
  H      -0.632930     -6.372990      9.598101
  H      -1.589791     -4.877820      9.740122
  H       0.112120     -4.884030     10.223190
  H       1.336133     -6.448438      7.964461
  H       1.944711     -4.879218      8.567475
  H       1.612826     -5.102051      6.810367
  H      -0.641065     -6.650195      6.900557
  H      -0.705484     -5.151459      5.974434
  H      -3.113164     -4.088634      8.255757
  H      -2.876889     -3.553486      6.574296
  H      -4.336928     -4.471940      7.019626
  H      -4.196063     -6.883563      7.679881
  H      -2.630806     -7.730734      7.744054
  H      -2.982145     -6.449119      8.904597
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.430920723256
  N      -2.903362     -4.242627      2.644019
  C      -2.539008     -5.122420      1.537592
  C      -2.443435     -6.553698      2.062976
  N      -3.585843     -6.853230      2.978432
  C      -4.829449     -7.167253      2.217341
  C      -6.056814     -6.864550      3.066890
  N      -5.871489     -5.574265      3.723904
  Mo     -3.968524     -5.089603      4.092217
  N      -2.952621     -6.059412      5.510141
  C      -2.371293     -7.340858      5.064390
  C      -3.234674     -7.927541      3.957783
  H      -2.317978     -8.095861      5.871705
  H      -1.327556     -7.217876      4.702306
  H      -4.182339     -8.288708      4.385879
  H      -2.734754     -8.772430      3.445847
  H      -6.933995     -6.873130      2.392414
  H      -6.229278     -7.687687      3.792397
  H      -4.832420     -6.513531      1.334294
  H      -4.814562     -8.220008      1.878310
  H      -1.556186     -4.870371      1.095076
  H      -3.272645     -5.058438      0.705893
  H      -1.523307     -6.649253      2.658981
  H      -2.414438     -7.299294      1.246975
  C      -0.566225      1.317312      1.476987
  C      -0.932310     -0.143630      1.758188
  C      -2.283178     -0.639198      1.196372
  C      -3.451276      0.146601      1.819507
  C      -2.332376     -0.406185     -0.323335
  C      -2.463892     -2.175389      1.389478
  C      -2.221384     -2.931504      2.725284
  C      -0.726621     -3.191055      2.998707
  C      -2.845874     -2.228883      3.929735
  C      -6.007666     -3.091993     -0.092863
  C      -6.426413     -3.958554      1.093952
  C      -7.654643     -3.470307      1.896041
  C      -7.419918     -2.046442      2.438462
  C      -8.885945     -3.420953      0.967723
  C      -8.037050     -4.473059      3.019823
  C      -7.094569     -4.895679      4.187645
  C      -7.921869     -5.837278      5.095177
  C      -6.651711     -3.709126      5.049002
  C       0.744541     -2.538085      8.725944
  C      -0.196699     -3.361080      7.842929
  C      -0.158284     -4.895158      8.040634
  C      -0.582037     -5.270486      9.463473
  C       1.282526     -5.390299      7.829231
  C      -1.006673     -5.604463      6.944439
  C      -2.566595     -5.670494      6.903281
  C      -3.237252     -4.331287      7.206640
  C      -3.132677     -6.701267      7.906768
  H      -1.322451      2.012824      1.861969
  H       0.387508      1.570573      1.959255
  H      -0.447346      1.514517      0.406458
  H      -0.134625     -0.793227      1.361117
  H      -0.937415     -0.298376      2.847455
  H      -4.417200     -0.254967      1.471585
  H      -3.447654      0.103219      2.913282
  H      -3.405541      1.205232      1.524718
  H      -1.475725     -0.885143     -0.825696
  H      -2.315889      0.668659     -0.574952
  H      -3.259059     -0.833852     -0.740353
  H      -3.500621     -2.406077      1.099230
  H      -1.825534     -2.662961      0.637749
  H      -0.140774     -2.269291      3.122274
  H      -0.278493     -3.754902      2.164157
  H      -0.632856     -3.805332      3.904288
  H      -2.781211     -2.896936      4.811780
  H      -2.303885     -1.313706      4.202700
  H      -3.900152     -1.981341      3.748868
  H      -5.132538     -3.532954     -0.590935
  H      -6.798649     -2.998262     -0.848476
  H      -5.720143     -2.075228      0.223595
  H      -5.574179     -4.057417      1.781491
  H      -6.645491     -4.981499      0.732993
  H      -7.407875     -1.312496      1.618085
  H      -8.225788     -1.756189      3.128942
  H      -6.462205     -1.956088      2.973218
  H      -9.772685     -3.063707      1.511303
  H      -9.117289     -4.419600      0.562772
  H      -8.719643     -2.740555      0.115174
  H      -8.352236     -5.402958      2.514807
  H      -8.955437     -4.083101      3.491090
  H      -7.282926     -6.220687      5.905657
  H      -8.317407     -6.695999      4.532208
  H      -8.777924     -5.309118      5.543437
  H      -7.489832     -3.030132      5.267534
  H      -6.246532     -4.072849      6.007509
  H      -5.862455     -3.126241      4.536687
  H       0.547561     -2.700256      9.797137
  H       1.802378     -2.774891      8.540483
  H       0.609462     -1.463795      8.527927
  H       0.029271     -3.150504      6.782453
  H      -1.222327     -3.006216      8.007511
  H      -0.634925     -6.358682      9.580766
  H      -1.561264     -4.853564      9.723127
  H       0.146354     -4.894076     10.198082
  H       1.332206     -6.476671      7.942586
  H       1.980992     -4.949664      8.554325
  H       1.636550     -5.140754      6.823587
  H      -0.658502     -6.650585      6.912730
  H      -0.698631     -5.160441      5.980889
  H      -3.087587     -4.038100      8.252054
  H      -2.849316     -3.528851      6.569958
  H      -4.321548     -4.414945      7.030629
  H      -4.218517     -6.812541      7.742531
  H      -2.665172     -7.691426      7.797302
  H      -2.974284     -6.377158      8.947039
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.430376588858
  N      -2.916636     -4.247459      2.640372
  C      -2.574077     -5.124492      1.526697
  C      -2.445911     -6.551573      2.039235
  N      -3.568143     -6.861969      2.974245
  C      -4.817334     -7.178930      2.224877
  C      -6.041537     -6.877316      3.081041
  N      -5.849041     -5.585784      3.736686
  Mo     -3.952083     -5.104986      4.100001
  N      -2.947392     -6.095424      5.521025
  C      -2.344409     -7.354924      5.051164
  C      -3.200074     -7.939684      3.940533
  H      -2.273999     -8.120375      5.845470
  H      -1.305953     -7.209550      4.687681
  H      -4.140279     -8.314257      4.368112
  H      -2.692068     -8.772372      3.417994
  H      -6.922060     -6.882142      2.410249
  H      -6.209846     -7.700990      3.807936
  H      -4.824298     -6.524091      1.343378
  H      -4.802524     -8.231432      1.885108
  H      -1.621046     -4.862972      1.055625
  H      -3.327349     -5.072909      0.726490
  H      -1.516975     -6.636243      2.611050
  H      -2.426010     -7.295519      1.221552
  C      -0.537328      1.303904      1.417230
  C      -0.916395     -0.147500      1.724552
  C      -2.269587     -0.637651      1.154949
  C      -3.442291      0.173140      1.749145
  C      -2.295174     -0.433857     -0.372965
  C      -2.465505     -2.173111      1.369182
  C      -2.250392     -2.919558      2.720104
  C      -0.756257     -3.140728      3.033563
  C      -2.917660     -2.211064      3.898302
  C      -6.048377     -3.081591     -0.116275
  C      -6.442363     -3.941712      1.085566
  C      -7.643552     -3.439953      1.914030
  C      -7.373839     -2.023779      2.439919
  C      -8.893903     -3.368324      1.014995
  C      -8.015563     -4.441137      3.051096
  C      -7.063585     -4.893330      4.211573
  C      -7.901825     -5.835193      5.118657
  C      -6.587703     -3.716772      5.073906
  C       0.690529     -2.531019      8.790179
  C      -0.238505     -3.333014      7.886009
  C      -0.180913     -4.878895      8.057394
  C      -0.611760     -5.281346      9.479934
  C       1.273519     -5.362934      7.836332
  C      -1.016545     -5.592421      6.952885
  C      -2.564956     -5.721630      6.916243
  C      -3.282447     -4.425200      7.244007
  C      -3.071798     -6.785471      7.900962
  H      -1.293641      2.013150      1.788621
  H       0.421962      1.553439      1.901396
  H      -0.415298      1.480581      0.335958
  H      -0.116828     -0.809461      1.340512
  H      -0.928338     -0.286981      2.822579
  H      -4.405572     -0.225174      1.394206
  H      -3.454984      0.150336      2.846027
  H      -3.384726      1.230991      1.435045
  H      -1.442375     -0.938366     -0.854630
  H      -2.256261      0.631900     -0.640913
  H      -3.218959     -0.852145     -0.800081
  H      -3.501918     -2.400312      1.068849
  H      -1.816543     -2.680182      0.626260
  H      -0.211221     -2.204430      3.180209
  H      -0.263341     -3.669805      2.212776
  H      -0.650616     -3.760040      3.944405
  H      -2.874849     -2.876365      4.785112
  H      -2.394848     -1.280033      4.168660
  H      -3.972834     -1.973604      3.689164
  H      -5.181536     -3.522740     -0.624298
  H      -6.851854     -2.986699     -0.863145
  H      -5.759175     -2.071672      0.190060
  H      -5.575867     -4.048286      1.754069
  H      -6.677989     -4.957566      0.732011
  H      -7.375695     -1.296764      1.612733
  H      -8.156147     -1.719940      3.150786
  H      -6.404285     -1.944332      2.943649
  H      -9.759603     -2.996822      1.579159
  H      -9.149779     -4.360679      0.621765
  H      -8.738391     -2.694280      0.159606
  H      -8.355845     -5.363838      2.550325
  H      -8.923061     -4.037814      3.539010
  H      -7.261299     -6.241981      5.923884
  H      -8.318607     -6.680066      4.550110
  H      -8.748118     -5.295962      5.575909
  H      -7.412085     -3.021526      5.301854
  H      -6.179310     -4.100445      6.025014
  H      -5.792801     -3.138992      4.558840
  H       0.494879     -2.734996      9.844260
  H       1.758821     -2.750305      8.601113
  H       0.538213     -1.456502      8.627390
  H      -0.011808     -3.090306      6.834614
  H      -1.274364     -2.987594      8.059318
  H      -0.659021     -6.379979      9.582448
  H      -1.601792     -4.866718      9.745504
  H       0.109982     -4.912229     10.219688
  H       1.335181     -6.463376      7.946364
  H       1.961165     -4.918642      8.566900
  H       1.634378     -5.102097      6.822801
  H      -0.632581     -6.619485      6.899225
  H      -0.737963     -5.119625      5.999750
  H      -3.124984     -4.141633      8.300383
  H      -2.930059     -3.596422      6.610162
  H      -4.362300     -4.554111      7.065693
  H      -4.140460     -6.941488      7.724577
  H      -2.561656     -7.743464      7.782329
  H      -2.929263     -6.477857      8.943068
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.431579367761
  N      -2.892180     -4.227215      2.650882
  C      -2.540906     -5.097783      1.533610
  C      -2.429616     -6.532802      2.044301
  N      -3.563509     -6.842668      2.967968
  C      -4.810625     -7.147070      2.208125
  C      -6.036660     -6.845124      3.061068
  N      -5.840892     -5.560181      3.726841
  Mo     -3.943142     -5.090638      4.101954
  N      -2.960799     -6.101301      5.526287
  C      -2.359205     -7.360749      5.053472
  C      -3.209882     -7.930567      3.929769
  H      -2.300098     -8.135014      5.843447
  H      -1.313982     -7.217608      4.700067
  H      -4.157699     -8.303500      4.346038
  H      -2.701591     -8.761992      3.405854
  H      -6.914987     -6.840314      2.387003
  H      -6.211552     -7.672790      3.782089
  H      -4.810689     -6.486660      1.329823
  H      -4.799062     -8.197628      1.862458
  H      -1.569313     -4.836187      1.075957
  H      -3.288510     -5.031859      0.714193
  H      -1.503609     -6.629329      2.628581
  H      -2.405820     -7.271920      1.222544
  C      -0.547894      1.322876      1.364317
  C      -0.914528     -0.125077      1.693950
  C      -2.268876     -0.631133      1.137523
  C      -3.441260      0.181706      1.725500
  C      -2.306881     -0.449685     -0.395838
  C      -2.455057     -2.162038      1.374172
  C      -2.232268     -2.897989      2.732233
  C      -0.740030     -3.115958      3.049614
  C      -2.901214     -2.184540      3.909827
  C      -6.052691     -3.145192     -0.126806
  C      -6.453887     -3.983195      1.091116
  C      -7.636678     -3.447551      1.933591
  C      -7.329624     -2.033258      2.456302
  C      -8.900286     -3.352659      1.054063
  C      -8.011571     -4.438404      3.072442
  C      -7.050511     -4.883654      4.217867
  C      -7.859962     -5.835959      5.120665
  C      -6.587111     -3.713340      5.089393
  C       0.642978     -2.534065      8.790627
  C      -0.280956     -3.370467      7.900333
  C      -0.191076     -4.910636      8.063819
  C      -0.594745     -5.329742      9.484678
  C       1.262678     -5.361150      7.830438
  C      -1.024567     -5.622999      6.957725
  C      -2.580700     -5.733854      6.922770
  C      -3.290620     -4.419835      7.252141
  C      -3.113421     -6.798289      7.909088
  H      -1.309045      2.030922      1.731194
  H       0.412887      1.585322      1.840754
  H      -0.433128      1.486514      0.278409
  H      -0.112349     -0.785353      1.317400
  H      -0.920497     -0.246540      2.792131
  H      -4.406848     -0.223847      1.383137
  H      -3.443508      0.175576      2.823724
  H      -3.389880      1.229135      1.392961
  H      -1.454259     -0.957038     -0.875842
  H      -2.275072      0.609339     -0.680476
  H      -3.233547     -0.876507     -0.811969
  H      -3.493453     -2.397588      1.080039
  H      -1.807500     -2.673601      0.634411
  H      -0.199868     -2.175587      3.197627
  H      -0.241875     -3.647346      2.231044
  H      -0.633001     -3.731216      3.960388
  H      -2.862343     -2.844867      4.794837
  H      -2.382010     -1.254086      4.181699
  H      -3.951586     -1.947062      3.695883
  H      -5.190448     -3.607444     -0.632644
  H      -6.857215     -3.051403     -0.872145
  H      -5.750619     -2.131373      0.162885
  H      -5.581511     -4.097514      1.750196
  H      -6.711938     -5.001710      0.752049
  H      -7.329260     -1.306732      1.631987
  H      -8.093762     -1.710917      3.178670
  H      -6.349711     -1.973920      2.944493
  H      -9.749893     -2.958215      1.631443
  H      -9.185410     -4.342828      0.665108
  H      -8.741893     -2.682954      0.198775
  H      -8.360999     -5.361164      2.576636
  H      -8.909551     -4.026621      3.566740
  H      -7.208664     -6.232766      5.912050
  H      -8.266549     -6.681758      4.548828
  H      -8.703312     -5.314277      5.590062
  H      -7.413070     -3.041571      5.335717
  H      -6.161348     -4.088328      6.028780
  H      -5.821562     -3.124432      4.573350
  H       0.462160     -2.721820      9.864812
  H       1.706067     -2.739093      8.587532
  H       0.474084     -1.456058      8.611281
  H      -0.080859     -3.128657      6.840924
  H      -1.313986     -3.050471      8.087993
  H      -0.618855     -6.425015      9.578312
  H      -1.584756     -4.940603      9.758395
  H       0.126566     -4.951907     10.223378
  H       1.344420     -6.453078      7.922869
  H       1.950317     -4.917094      8.561037
  H       1.603720     -5.081382      6.823567
  H      -0.645146     -6.659962      6.901912
  H      -0.737177     -5.147150      6.001996
  H      -3.157574     -4.148742      8.305229
  H      -2.917565     -3.593109      6.638937
  H      -4.364108     -4.526969      7.060319
  H      -4.191146     -6.936642      7.737624
  H      -2.616006     -7.775454      7.787177
  H      -2.970964     -6.489324      8.951582
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.431425860168
  N      -2.866986     -4.238479      2.695233
  C      -2.499820     -5.108014      1.581359
  C      -2.418647     -6.544818      2.088498
  N      -3.568655     -6.850044      2.986539
  C      -4.803319     -7.149653      2.210214
  C      -6.037364     -6.844190      3.046569
  N      -5.851541     -5.564533      3.720793
  Mo     -3.952868     -5.099961      4.121921
  N      -2.977612     -6.105307      5.545086
  C      -2.387941     -7.365924      5.083599
  C      -3.231778     -7.933695      3.953229
  H      -2.338597     -8.128433      5.873029
  H      -1.350676     -7.230828      4.739298
  H      -4.179972     -8.299753      4.359159
  H      -2.726424     -8.765600      3.435642
  H      -6.901573     -6.835726      2.361731
  H      -6.227341     -7.668505      3.759466
  H      -4.793481     -6.493773      1.332432
  H      -4.789950     -8.198875      1.862594
  H      -1.508682     -4.859250      1.156804
  H      -3.220546     -5.028340      0.740681
  H      -1.507403     -6.651886      2.695798
  H      -2.381839     -7.279857      1.263666
  C      -0.694267      1.348014      1.371181
  C      -1.009582     -0.117193      1.692914
  C      -2.350664     -0.666977      1.167835
  C      -3.520984      0.107257      1.788763
  C      -2.433108     -0.481278     -0.354958
  C      -2.493292     -2.195661      1.405401
  C      -2.213035     -2.911172      2.750718
  C      -0.710704     -3.119723      3.011547
  C      -2.829856     -2.198545      3.948654
  C      -5.969896     -3.135674     -0.142286
  C      -6.395428     -3.974100      1.062947
  C      -7.569936     -3.419053      1.904016
  C      -7.221002     -2.024279      2.463696
  C      -8.819244     -3.271054      1.007563
  C      -7.992326     -4.415173      3.017369
  C      -7.071422     -4.882698      4.183558
  C      -7.925292     -5.829439      5.059636
  C      -6.627166     -3.721434      5.079688
  C       0.703212     -2.547178      8.727190
  C      -0.235233     -3.391377      7.858001
  C      -0.174666     -4.922901      8.055433
  C      -0.584056     -5.299450      9.483757
  C       1.268989     -5.408027      7.832130
  C      -1.023261     -5.637238      6.964438
  C      -2.582561     -5.719186      6.934618
  C      -3.265237     -4.385669      7.243915
  C      -3.128421     -6.758620      7.936654
  H      -1.465276      2.030296      1.748663
  H       0.251461      1.645619      1.832932
  H      -0.593039      1.520021      0.297975
  H      -0.201056     -0.751327      1.302097
  H      -0.995912     -0.237935      2.779535
  H      -4.484693     -0.325496      1.473922
  H      -3.491476      0.097828      2.883057
  H      -3.504361      1.152634      1.460758
  H      -1.572542     -0.951595     -0.859398
  H      -2.452407      0.586422     -0.638727
  H      -3.354687     -0.946872     -0.740714
  H      -3.527206     -2.459050      1.139151
  H      -1.862611     -2.689453      0.660649
  H      -0.158054     -2.177303      3.124783
  H      -0.248693     -3.676148      2.178775
  H      -0.586446     -3.720887      3.919880
  H      -2.736823     -2.845626      4.844031
  H      -2.300231     -1.267707      4.188533
  H      -3.895109     -1.978638      3.779466
  H      -5.117513     -3.610325     -0.651514
  H      -6.768320     -3.024843     -0.886119
  H      -5.645403     -2.123389      0.157045
  H      -5.530153     -4.112350      1.726117
  H      -6.678227     -4.985248      0.709514
  H      -7.175644     -1.275226      1.656466
  H      -7.987304     -1.690336      3.179696
  H      -6.242761     -2.014629      2.975490
  H      -9.666365     -2.869105      1.582271
  H      -9.126728     -4.242881      0.586793
  H      -8.630561     -2.582138      0.168841
  H      -8.344749     -5.325852      2.500751
  H      -8.893339     -3.992313      3.492533
  H      -7.303535     -6.235068      5.870385
  H      -8.322888     -6.671886      4.475106
  H      -8.780464     -5.296889      5.505402
  H      -7.458266     -3.026285      5.288800
  H      -6.256319     -4.111937      6.040647
  H      -5.810212     -3.144040      4.601582
  H       0.527060     -2.701181      9.801542
  H       1.753042     -2.760600      8.532633
  H       0.548040     -1.484276      8.525923
  H      -0.025836     -3.181969      6.794796
  H      -1.261343     -3.054245      8.034343
  H      -0.632328     -6.389695      9.603729
  H      -1.562900     -4.884961      9.754462
  H       0.150465     -4.918262     10.210001
  H       1.327942     -6.499352      7.960679
  H       1.970819     -4.948467      8.546656
  H       1.613895     -5.168301      6.812232
  H      -0.662906     -6.676122      6.923838
  H      -0.731148     -5.185481      6.002058
  H      -3.125765     -4.097847      8.293293
  H      -2.881192     -3.574083      6.614909
  H      -4.348571     -4.480367      7.061122
  H      -4.213518     -6.880974      7.780393
  H      -2.649600     -7.740654      7.818738
  H      -2.966290     -6.439209      8.974844
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.431984808150
  N      -2.829185     -4.266173      2.713621
  C      -2.451956     -5.139656      1.606836
  C      -2.396472     -6.579362      2.114770
  N      -3.566984     -6.868925      2.996583
  C      -4.796344     -7.143525      2.197812
  C      -6.042078     -6.826587      3.015131
  N      -5.842558     -5.556104      3.708267
  Mo     -3.940871     -5.116338      4.126740
  N      -2.985193     -6.128648      5.559528
  C      -2.420016     -7.416686      5.109204
  C      -3.268465     -7.964794      3.970195
  H      -2.410432     -8.188191      5.905963
  H      -1.359888     -7.316395      4.778424
  H      -4.238477     -8.305442      4.368125
  H      -2.776481     -8.817717      3.461477
  H      -6.897693     -6.791354      2.311140
  H      -6.260946     -7.662110      3.715636
  H      -4.759491     -6.479030      1.322809
  H      -4.795265     -8.192001      1.844369
  H      -1.452233     -4.901737      1.200291
  H      -3.155671     -5.051054      0.753449
  H      -1.493181     -6.700807      2.731327
  H      -2.361203     -7.314606      1.290168
  C      -0.749508      1.348656      1.363488
  C      -1.049545     -0.115795      1.687978
  C      -2.398208     -0.665709      1.182295
  C      -3.565971      0.101805      1.827933
  C      -2.505000     -0.481195     -0.342052
  C      -2.518321     -2.199217      1.414178
  C      -2.198030     -2.925270      2.760022
  C      -0.680976     -3.112234      2.989676
  C      -2.807975     -2.223661      3.977754
  C      -5.954751     -3.139292     -0.173238
  C      -6.377146     -3.963309      1.044448
  C      -7.536237     -3.389790      1.892766
  C      -7.160933     -2.004645      2.448524
  C      -8.786065     -3.218943      1.007706
  C      -7.970663     -4.380005      3.006806
  C      -7.058884     -4.867688      4.172666
  C      -7.927100     -5.820625      5.029499
  C      -6.606410     -3.722675      5.088822
  C       0.692890     -2.533367      8.709528
  C      -0.238971     -3.375172      7.837271
  C      -0.175839     -4.908213      8.048684
  C      -0.575004     -5.272190      9.487453
  C       1.266815     -5.389142      7.823059
  C      -1.027761     -5.641420      6.967452
  C      -2.582848     -5.735804      6.945432
  C      -3.273907     -4.413039      7.252610
  C      -3.110208     -6.772322      7.954784
  H      -1.517344      2.028995      1.765973
  H       0.210892      1.642803      1.806127
  H      -0.678520      1.524400      0.278577
  H      -0.243304     -0.746525      1.274106
  H      -1.010738     -0.242658      2.781817
  H      -4.527397     -0.332438      1.519179
  H      -3.524260      0.084358      2.925585
  H      -3.562365      1.153432      1.508468
  H      -1.661914     -0.958273     -0.856395
  H      -2.519761      0.578881     -0.619174
  H      -3.429264     -0.938318     -0.721733
  H      -3.557946     -2.470086      1.167150
  H      -1.891343     -2.684932      0.643858
  H      -0.137908     -2.160209      3.075745
  H      -0.227711     -3.672875      2.151834
  H      -0.523353     -3.695999      3.908673
  H      -2.709216     -2.876443      4.854050
  H      -2.290441     -1.291194      4.231556
  H      -3.860037     -2.001181      3.818770
  H      -5.103674     -3.620201     -0.678099
  H      -6.753030     -3.034933     -0.918910
  H      -5.630940     -2.126504      0.114349
  H      -5.509823     -4.102665      1.703431
  H      -6.670189     -4.973852      0.701480
  H      -7.116385     -1.262929      1.642476
  H      -7.909717     -1.657635      3.174575
  H      -6.182484     -2.007188      2.943090
  H      -9.619319     -2.800041      1.591021
  H      -9.114288     -4.184938      0.591511
  H      -8.591560     -2.536702      0.169836
  H      -8.336673     -5.285392      2.489267
  H      -8.867086     -3.944614      3.482656
  H      -7.315294     -6.240647      5.842453
  H      -8.325721     -6.653521      4.431204
  H      -8.782978     -5.287469      5.472192
  H      -7.429684     -3.018663      5.299332
  H      -6.249148     -4.132799      6.047197
  H      -5.778806     -3.148048      4.626752
  H       0.499607     -2.681099      9.784760
  H       1.751630     -2.765183      8.528081
  H       0.547142     -1.463766      8.493150
  H      -0.025447     -3.168771      6.773422
  H      -1.267906     -3.033641      8.005818
  H      -0.614676     -6.363491      9.619997
  H      -1.554928     -4.860956      9.755732
  H       0.157762     -4.877758     10.210327
  H       1.331846     -6.479868      7.962101
  H       1.968616     -4.920950      8.532167
  H       1.603568     -5.157224      6.797353
  H      -0.663818     -6.682567      6.939353
  H      -0.743472     -5.199360      5.993745
  H      -3.115818     -4.114536      8.303887
  H      -2.908216     -3.598609      6.607060
  H      -4.358593     -4.526232      7.081880
  H      -4.190709     -6.901601      7.802131
  H      -2.626969     -7.747971      7.840394
  H      -2.942741     -6.451181      8.990330
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.431595185116
  N      -2.830573     -4.257531      2.702014
  C      -2.463734     -5.132015      1.591677
  C      -2.380944     -6.565696      2.096775
  N      -3.543012     -6.861710      2.989951
  C      -4.772661     -7.143138      2.194707
  C      -6.019742     -6.832261      3.015069
  N      -5.823850     -5.560903      3.705629
  Mo     -3.931710     -5.111117      4.122358
  N      -2.984191     -6.132525      5.562158
  C      -2.397778     -7.406905      5.100555
  C      -3.234376     -7.958406      3.958623
  H      -2.377164     -8.184901      5.892774
  H      -1.338566     -7.290098      4.769168
  H      -4.200657     -8.310175      4.354739
  H      -2.731422     -8.802732      3.445861
  H      -6.876798     -6.800513      2.313203
  H      -6.231413     -7.666635      3.719235
  H      -4.738973     -6.479204      1.318317
  H      -4.765119     -8.191300      1.842560
  H      -1.483196     -4.886827      1.160907
  H      -3.184410     -5.055398      0.758150
  H      -1.472893     -6.676108      2.700375
  H      -2.345758     -7.301725      1.272459
  C      -0.681060      1.343452      1.278547
  C      -0.996996     -0.104131      1.641721
  C      -2.357917     -0.652111      1.140942
  C      -3.533626      0.132582      1.763686
  C      -2.451707     -0.484691     -0.392089
  C      -2.490030     -2.188694      1.394237
  C      -2.211510     -2.902518      2.748671
  C      -0.709276     -3.052410      3.028609
  C      -2.866759     -2.199614      3.933486
  C      -6.026955     -3.136874     -0.171757
  C      -6.423038     -3.964747      1.052354
  C      -7.560249     -3.386802      1.924427
  C      -7.155045     -2.007923      2.468497
  C      -8.832873     -3.196161      1.069923
  C      -7.969567     -4.383490      3.047118
  C      -7.032914     -4.883398      4.193746
  C      -7.877485     -5.850462      5.049240
  C      -6.565785     -3.750005      5.115989
  C       0.653069     -2.542609      8.758635
  C      -0.276158     -3.376922      7.878557
  C      -0.199473     -4.920470      8.067765
  C      -0.613188     -5.314788      9.496339
  C       1.254200     -5.392402      7.839745
  C      -1.037805     -5.642666      6.975554
  C      -2.593080     -5.750632      6.951650
  C      -3.302604     -4.436378      7.272021
  C      -3.116670     -6.804174      7.952108
  H      -1.444414      2.035413      1.660278
  H       0.292145      1.641029      1.715623
  H      -0.612758      1.489589      0.186244
  H      -0.192357     -0.747307      1.239422
  H      -0.953462     -0.211709      2.744773
  H      -4.493957     -0.304462      1.454195
  H      -3.504821      0.133296      2.860800
  H      -3.524517      1.184932      1.425645
  H      -1.599601     -0.971689     -0.895373
  H      -2.463194      0.574297     -0.687125
  H      -3.375741     -0.945785     -0.772174
  H      -3.523306     -2.463899      1.130358
  H      -1.846232     -2.688716      0.643016
  H      -0.213267     -2.089728      3.139762
  H      -0.208721     -3.574187      2.219867
  H      -0.553951     -3.642271      3.951771
  H      -2.768390     -2.852480      4.830018
  H      -2.371522     -1.241230      4.165105
  H      -3.942326     -2.004878      3.758778
  H      -5.178491     -3.609666     -0.686254
  H      -6.841069     -3.033542     -0.908528
  H      -5.707697     -2.129387      0.109782
  H      -5.540245     -4.109384      1.694700
  H      -6.723865     -4.968793      0.716088
  H      -7.129154     -1.264277      1.658889
  H      -7.879079     -1.654380      3.216913
  H      -6.160173     -2.021494      2.930107
  H      -9.649572     -2.774636      1.674821
  H      -9.178487     -4.156421      0.658506
  H      -8.653966     -2.508849      0.231619
  H      -8.349857     -5.284254      2.532728
  H      -8.854676     -3.948950      3.545554
  H      -7.250205     -6.279970      5.845229
  H      -8.285548     -6.673549      4.444435
  H      -8.722385     -5.328115      5.513352
  H      -7.381111     -3.063840      5.354539
  H      -6.181555     -4.163411      6.056961
  H      -5.769312     -3.164833      4.644786
  H       0.470589     -2.718885      9.824671
  H       1.716143     -2.756372      8.563473
  H       0.492142     -1.472277      8.570173
  H      -0.066404     -3.150238      6.816044
  H      -1.311406     -3.043212      8.059577
  H      -0.648225     -6.411094      9.609421
  H      -1.603324     -4.906446      9.763050
  H       0.109135     -4.935178     10.228860
  H       1.328951     -6.483231      7.949593
  H       1.944607     -4.945396      8.559707
  H       1.598601     -5.130590      6.831043
  H      -0.660867     -6.682585      6.932779
  H      -0.753526     -5.179950      6.011312
  H      -3.172336     -4.161393      8.322946
  H      -2.930546     -3.612590      6.657724
  H      -4.373838     -4.544716      7.078595
  H      -4.195372     -6.942232      7.793488
  H      -2.621668     -7.782305      7.833556
  H      -2.961867     -6.486187      8.990879
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.432679634406
  N      -2.830083     -4.240871      2.727765
  C      -2.468939     -5.104881      1.607812
  C      -2.394689     -6.546719      2.099819
  N      -3.554563     -6.852592      2.989001
  C      -4.785721     -7.132297      2.195822
  C      -6.028981     -6.823255      3.019407
  N      -5.832413     -5.553239      3.711827
  Mo     -3.936588     -5.111296      4.136753
  N      -2.999207     -6.149146      5.568349
  C      -2.405467     -7.405704      5.095262
  C      -3.238651     -7.952252      3.947327
  H      -2.371105     -8.184185      5.874837
  H      -1.358091     -7.271732      4.765824
  H      -4.198007     -8.314440      4.337554
  H      -2.731911     -8.784177      3.427225
  H      -6.886075     -6.791844      2.320598
  H      -6.238133     -7.656673      3.721643
  H      -4.755695     -6.467459      1.322415
  H      -4.779875     -8.179309      1.840435
  H      -1.481094     -4.856714      1.181628
  H      -3.190205     -5.016589      0.769755
  H      -1.486360     -6.665691      2.707210
  H      -2.360115     -7.273701      1.268104
  C      -0.701526      1.358067      1.292238
  C      -1.003789     -0.098650      1.655201
  C      -2.354854     -0.661783      1.151495
  C      -3.529820      0.121560      1.760159
  C      -2.447261     -0.510159     -0.380915
  C      -2.488221     -2.189177      1.417914
  C      -2.203851     -2.893927      2.777668
  C      -0.696634     -3.060338      3.054025
  C      -2.844573     -2.179116      3.969535
  C      -6.021936     -3.181355     -0.196373
  C      -6.419788     -3.988014      1.043038
  C      -7.553598     -3.395089      1.910826
  C      -7.142267     -2.016477      2.449015
  C      -8.818154     -3.205523      1.052965
  C      -7.973848     -4.377872      3.039886
  C      -7.045243     -4.870179      4.191742
  C      -7.901498     -5.824601      5.058097
  C      -6.581864     -3.727416      5.102229
  C       0.662587     -2.538895      8.746967
  C      -0.277798     -3.384352      7.880296
  C      -0.194921     -4.922747      8.058069
  C      -0.581590     -5.324319      9.486542
  C       1.255653     -5.378211      7.807906
  C      -1.044941     -5.644664      6.970204
  C      -2.599024     -5.767218      6.955684
  C      -3.313238     -4.458086      7.279220
  C      -3.107626     -6.824044      7.957676
  H      -1.476739      2.043008      1.665123
  H       0.257356      1.669269      1.737170
  H      -0.619380      1.505132      0.205769
  H      -0.190677     -0.735159      1.264361
  H      -0.972586     -0.199879      2.752680
  H      -4.491376     -0.321891      1.456002
  H      -3.497644      0.138452      2.854561
  H      -3.521829      1.160928      1.407270
  H      -1.586530     -0.990658     -0.877925
  H      -2.471790      0.547490     -0.689105
  H      -3.369858     -0.986113     -0.754520
  H      -3.525555     -2.459667      1.157939
  H      -1.852608     -2.695009      0.669956
  H      -0.183601     -2.099064      3.171637
  H      -0.201572     -3.594905      2.230628
  H      -0.550001     -3.651573      3.971987
  H      -2.756004     -2.822658      4.863836
  H      -2.336002     -1.235051      4.208608
  H      -3.909569     -1.969004      3.790370
  H      -5.175504     -3.665206     -0.706153
  H      -6.833118     -3.091827     -0.932254
  H      -5.701139     -2.164485      0.068548
  H      -5.540401     -4.124013      1.687924
  H      -6.723855     -4.999489      0.719996
  H      -7.106270     -1.278147      1.635313
  H      -7.865497     -1.652393      3.195025
  H      -6.150203     -2.036433      2.913894
  H      -9.632729     -2.780682      1.656245
  H      -9.164464     -4.164631      0.642456
  H      -8.635566     -2.522472      0.214287
  H      -8.355924     -5.281603      2.533204
  H      -8.858288     -3.933291      3.532754
  H      -7.280789     -6.249081      5.862261
  H      -8.309236     -6.653576      4.462685
  H      -8.749941     -5.290039      5.513132
  H      -7.398893     -3.025293      5.323184
  H      -6.215653     -4.137379      6.054128
  H      -5.764038     -3.154176      4.630349
  H       0.482763     -2.702659      9.823188
  H       1.724933     -2.759066      8.541438
  H       0.507002     -1.461676      8.548692
  H      -0.083224     -3.157920      6.817442
  H      -1.308890     -3.059479      8.075446
  H      -0.611232     -6.416941      9.591319
  H      -1.565993     -4.929667      9.772090
  H       0.153846     -4.940383     10.208640
  H       1.335605     -6.469050      7.918432
  H       1.957712     -4.918142      8.518744
  H       1.582579     -5.118196      6.789903
  H      -0.662160     -6.673048      6.912126
  H      -0.777000     -5.174296      6.012036
  H      -3.171255     -4.175880      8.333164
  H      -2.952884     -3.630385      6.652697
  H      -4.392021     -4.582152      7.096623
  H      -4.186820     -6.972761      7.804989
  H      -2.605766     -7.793495      7.834465
  H      -2.947630     -6.506159      8.996641
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.432003309035
  N      -2.792267     -4.256748      2.735360
  C      -2.416838     -5.127379      1.624681
  C      -2.374644     -6.571340      2.123603
  N      -3.553321     -6.861137      2.992655
  C      -4.775651     -7.130712      2.187265
  C      -6.022621     -6.812188      2.999396
  N      -5.829010     -5.545733      3.696845
  Mo     -3.929143     -5.111902      4.129806
  N      -2.994601     -6.137984      5.567474
  C      -2.427878     -7.421716      5.112187
  C      -3.265480     -7.961120      3.961569
  H      -2.425712     -8.197042      5.902046
  H      -1.368472     -7.320562      4.789746
  H      -4.236662     -8.302378      4.348702
  H      -2.770148     -8.810127      3.452061
  H      -6.869375     -6.775673      2.294730
  H      -6.243497     -7.643170      3.694606
  H      -4.734314     -6.469824      1.313821
  H      -4.774502     -8.179105      1.834004
  H      -1.408948     -4.896445      1.224832
  H      -3.115458     -5.026728      0.766048
  H      -1.478759     -6.702259      2.748803
  H      -2.332372     -7.300294      1.293525
  C      -0.799004      1.370021      1.287485
  C      -1.073842     -0.096990      1.631580
  C      -2.415853     -0.674458      1.149235
  C      -3.585514      0.089226      1.802566
  C      -2.541859     -0.510718     -0.378309
  C      -2.515790     -2.206230      1.407410
  C      -2.176360     -2.908657      2.759906
  C      -0.654563     -3.066519      2.982430
  C      -2.781146     -2.197893      3.970379
  C      -5.977893     -3.170929     -0.186067
  C      -6.387696     -3.979752      1.044714
  C      -7.514872     -3.374879      1.915700
  C      -7.073284     -2.014094      2.486998
  C      -8.774033     -3.144187      1.050110
  C      -7.960216     -4.365475      3.023123
  C      -7.043943     -4.868843      4.175074
  C      -7.906008     -5.827677      5.023509
  C      -6.592873     -3.733642      5.105504
  C       0.639726     -2.565223      8.745112
  C      -0.269254     -3.401250      7.855371
  C      -0.190865     -4.930045      8.061032
  C      -0.601800     -5.302549      9.492289
  C       1.257759     -5.409742      7.848443
  C      -1.031067     -5.656149      6.973570
  C      -2.589046     -5.743199      6.951096
  C      -3.279284     -4.412397      7.257033
  C      -3.121755     -6.780066      7.962113
  H      -1.575033      2.044376      1.682573
  H       0.149864      1.688646      1.723044
  H      -0.730632      1.530770      0.204114
  H      -0.264666     -0.723098      1.222762
  H      -1.027547     -0.203606      2.722241
  H      -4.545717     -0.363035      1.516219
  H      -3.527187      0.087164      2.904073
  H      -3.601262      1.137444      1.467402
  H      -1.694692     -0.982193     -0.897124
  H      -2.579127      0.546575     -0.670134
  H      -3.461295     -0.990260     -0.739976
  H      -3.554994     -2.490748      1.176366
  H      -1.893409     -2.696971      0.641034
  H      -0.128305     -2.101023      3.058436
  H      -0.192361     -3.627124      2.145301
  H      -0.487097     -3.637347      3.906393
  H      -2.660920     -2.836307      4.859652
  H      -2.271112     -1.252550      4.194818
  H      -3.846345     -1.997866      3.822420
  H      -5.139905     -3.664180     -0.702368
  H      -6.791926     -3.069761     -0.916280
  H      -5.639979     -2.155694      0.083689
  H      -5.508800     -4.132927      1.689101
  H      -6.708961     -4.985268      0.713992
  H      -7.010090     -1.255030      1.688804
  H      -7.794563     -1.648567      3.232502
  H      -6.078133     -2.072231      2.965907
  H      -9.587221     -2.716232      1.654597
  H      -9.137522     -4.088790      0.614369
  H      -8.570058     -2.443802      0.225495
  H      -8.345574     -5.259722      2.500407
  H      -8.842349     -3.919687      3.511279
  H      -7.293092     -6.252500      5.829014
  H      -8.305515     -6.655340      4.418893
  H      -8.757618     -5.296890      5.474336
  H      -7.412792     -3.028438      5.319169
  H      -6.245668     -4.149664      6.061542
  H      -5.761914     -3.162750      4.652509
  H       0.449790     -2.728631      9.808937
  H       1.695104     -2.767482      8.577602
  H       0.470278     -1.512607      8.541792
  H      -0.045045     -3.184839      6.799010
  H      -1.305085     -3.071678      8.010066
  H      -0.637796     -6.393875      9.621301
  H      -1.586014     -4.891817      9.753702
  H       0.124518     -4.912665     10.221177
  H       1.328867     -6.502923      7.994116
  H       1.950360     -4.938356      8.560598
  H       1.603188     -5.178306      6.822509
  H      -0.665156     -6.700680      6.945381
  H      -0.739312     -5.210101      6.001662
  H      -3.140227     -4.121244      8.305479
  H      -2.900440     -3.599841      6.626449
  H      -4.360199     -4.513422      7.075228
  H      -4.204644     -6.907201      7.811663
  H      -2.638078     -7.759447      7.847746
  H      -2.956071     -6.455648      8.996925
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.432970322340
  N      -2.789927     -4.262601      2.761792
  C      -2.408643     -5.130883      1.650575
  C      -2.361979     -6.571409      2.143926
  N      -3.546460     -6.864725      3.003833
  C      -4.761980     -7.129229      2.182449
  C      -6.021788     -6.814880      2.980468
  N      -5.829648     -5.555428      3.691194
  Mo     -3.937064     -5.121638      4.144274
  N      -3.012991     -6.153913      5.583600
  C      -2.439554     -7.431454      5.129646
  C      -3.266400     -7.967722      3.971506
  H      -2.439669     -8.207132      5.918027
  H      -1.379884     -7.326167      4.815571
  H      -4.240418     -8.310574      4.348273
  H      -2.766720     -8.813255      3.463055
  H      -6.862761     -6.766364      2.260677
  H      -6.258341     -7.654034      3.669663
  H      -4.707739     -6.461561      1.310769
  H      -4.756992     -8.174387      1.821988
  H      -1.406428     -4.896338      1.252602
  H      -3.103789     -5.033540      0.793611
  H      -1.471077     -6.700924      2.774173
  H      -2.313366     -7.297728      1.312078
  C      -0.804657      1.358350      1.255481
  C      -1.073443     -0.100349      1.626879
  C      -2.425412     -0.686653      1.163787
  C      -3.594339      0.073998      1.813001
  C      -2.564017     -0.537103     -0.361706
  C      -2.521356     -2.215949      1.433630
  C      -2.184909     -2.907292      2.784639
  C      -0.669466     -3.047682      3.015621
  C      -2.800698     -2.200826      3.985653
  C      -5.957611     -3.141680     -0.191498
  C      -6.372708     -3.956464      1.033958
  C      -7.497043     -3.352901      1.908425
  C      -7.045892     -2.000308      2.485817
  C      -8.755028     -3.105994      1.048686
  C      -7.951372     -4.350913      3.008941
  C      -7.045843     -4.878576      4.165266
  C      -7.922534     -5.850159      4.989120
  C      -6.592759     -3.762768      5.117281
  C       0.671140     -2.533181      8.697109
  C      -0.266594     -3.392431      7.842082
  C      -0.193292     -4.926987      8.053203
  C      -0.582812     -5.294207      9.493448
  C       1.251885     -5.401256      7.814280
  C      -1.048936     -5.661137      6.978085
  C      -2.606090     -5.759050      6.966437
  C      -3.304362     -4.435024      7.273939
  C      -3.127536     -6.798419      7.979109
  H      -1.576949      2.032453      1.652579
  H       0.160677      1.684845      1.671291
  H      -0.758731      1.505488      0.167048
  H      -0.265473     -0.724862      1.215250
  H      -1.009982     -0.196128      2.719621
  H      -4.555888     -0.386132      1.536542
  H      -3.529686      0.084892      2.908083
  H      -3.618025      1.117783      1.465869
  H      -1.716817     -1.006485     -0.879997
  H      -2.609310      0.517511     -0.664347
  H      -3.486210     -1.024767     -0.711428
  H      -3.558770     -2.508176      1.202490
  H      -1.898353     -2.710138      0.673424
  H      -0.164946     -2.079038      3.095592
  H      -0.194879     -3.595265      2.191233
  H      -0.494762     -3.617845      3.940731
  H      -2.667732     -2.836422      4.880698
  H      -2.303207     -1.242987      4.197218
  H      -3.873562     -2.018404      3.840875
  H      -5.115902     -3.630982     -0.704920
  H      -6.768687     -3.034977     -0.925200
  H      -5.620857     -2.130024      0.083703
  H      -5.495061     -4.116426      1.677839
  H      -6.697110     -4.957688      0.697994
  H      -6.990454     -1.240727      1.695956
  H      -7.756730     -1.637468      3.240235
  H      -6.052679     -2.060653      2.951107
  H      -9.563542     -2.673338      1.658464
  H      -9.127983     -4.046602      0.611181
  H      -8.548846     -2.404635      0.227078
  H      -8.343410     -5.238183      2.479183
  H      -8.834379     -3.901434      3.496269
  H      -7.319362     -6.294117      5.795738
  H      -8.322807     -6.663962      4.365743
  H      -8.776244     -5.324459      5.439411
  H      -7.406973     -3.053222      5.328542
  H      -6.259287     -4.197823      6.072348
  H      -5.752186     -3.189809      4.683515
  H       0.491139     -2.670821      9.776692
  H       1.727213     -2.756200      8.503304
  H       0.518128     -1.465550      8.475523
  H      -0.067331     -3.190340      6.773576
  H      -1.295068     -3.059873      8.024377
  H      -0.620708     -6.386675      9.625097
  H      -1.563198     -4.883967      9.771385
  H       0.155087     -4.899410     10.208916
  H       1.323076     -6.489085      7.946020
  H       1.957847     -4.935132      8.516283
  H       1.580380     -5.163476      6.792342
  H      -0.680611     -6.701463      6.944034
  H      -0.770451     -5.215035      6.004963
  H      -3.160090     -4.139733      8.324099
  H      -2.938462     -3.617365      6.636709
  H      -4.384156     -4.550696      7.096755
  H      -4.207385     -6.933928      7.829269
  H      -2.637187     -7.774639      7.865780
  H      -2.963308     -6.474830      9.012582
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.432719449387
  N      -2.793545     -4.242590      2.739809
  C      -2.433778     -5.107645      1.618933
  C      -2.370951     -6.551806      2.105436
  N      -3.543530     -6.853472      2.982564
  C      -4.770163     -7.121715      2.177542
  C      -6.018735     -6.812548      2.993203
  N      -5.821091     -5.548451      3.697092
  Mo     -3.926177     -5.112576      4.132055
  N      -3.006255     -6.159850      5.568986
  C      -2.417784     -7.424117      5.097057
  C      -3.246745     -7.960717      3.941309
  H      -2.399837     -8.208074      5.876351
  H      -1.362028     -7.300671      4.775249
  H      -4.215674     -8.314967      4.323303
  H      -2.741746     -8.798770      3.424032
  H      -6.870333     -6.771614      2.287667
  H      -6.236555     -7.650543      3.687370
  H      -4.729123     -6.452888      1.307281
  H      -4.767772     -8.167629      1.817897
  H      -1.444624     -4.865579      1.193514
  H      -3.152783     -5.013372      0.780594
  H      -1.468907     -6.679707      2.719485
  H      -2.332461     -7.275137      1.270544
  C      -0.698723      1.361294      1.238959
  C      -0.994325     -0.089455      1.619893
  C      -2.349080     -0.657853      1.134262
  C      -3.518316      0.130797      1.745576
  C      -2.452732     -0.515257     -0.401273
  C      -2.475942     -2.186577      1.411788
  C      -2.182474     -2.885025      2.776565
  C      -0.671911     -3.032054      3.051402
  C      -2.823636     -2.166185      3.971184
  C      -6.069880     -3.192597     -0.203543
  C      -6.444236     -3.987340      1.050460
  C      -7.563078     -3.386923      1.931605
  C      -7.131587     -2.017987      2.470256
  C      -8.834802     -3.181986      1.090762
  C      -7.972310     -4.371090      3.061651
  C      -7.030408     -4.873549      4.195955
  C      -7.876454     -5.835903      5.058125
  C      -6.559276     -3.739565      5.115689
  C       0.623363     -2.548758      8.773089
  C      -0.303565     -3.385590      7.891719
  C      -0.212423     -4.924362      8.064078
  C      -0.605513     -5.335360      9.487660
  C       1.242652     -5.373898      7.820637
  C      -1.052931     -5.644278      6.970712
  C      -2.604626     -5.775086      6.955272
  C      -3.326919     -4.471629      7.279680
  C      -3.105268     -6.833807      7.960318
  H      -1.470758      2.048392      1.610896
  H       0.263772      1.679570      1.673058
  H      -0.628354      1.494139      0.148752
  H      -0.183697     -0.730279      1.222427
  H      -0.948328     -0.180500      2.722795
  H      -4.475307     -0.315975      1.446300
  H      -3.483206      0.158080      2.839078
  H      -3.512748      1.167746      1.388132
  H      -1.589258     -0.993872     -0.903488
  H      -2.489807      0.543116     -0.715053
  H      -3.372227     -1.001343     -0.765941
  H      -3.512715     -2.459674      1.159039
  H      -1.841286     -2.696322      0.659956
  H      -0.175242     -2.063167      3.165244
  H      -0.166893     -3.561622      2.234507
  H      -0.518228     -3.613639      3.975259
  H      -2.728403     -2.806508      4.866382
  H      -2.322433     -1.217135      4.204517
  H      -3.890047     -1.961559      3.796745
  H      -5.220872     -3.669690     -0.714618
  H      -6.891313     -3.126087     -0.932823
  H      -5.763219     -2.169485      0.043505
  H      -5.555522     -4.113727      1.685466
  H      -6.749117     -5.001821      0.743433
  H      -7.098851     -1.276117      1.655992
  H      -7.839919     -1.647579      3.229603
  H      -6.133100     -2.053706      2.920518
  H      -9.639506     -2.761636      1.709385
  H      -9.189545     -4.133690      0.673708
  H      -8.660423     -2.490375      0.256417
  H      -8.365823     -5.270197      2.555552
  H      -8.845757     -3.924579      3.570799
  H      -7.250726     -6.267172      5.852401
  H      -8.289235     -6.658940      4.458247
  H      -8.718892     -5.304370      5.525279
  H      -7.369378     -3.034684      5.343639
  H      -6.196589     -4.155891      6.063066
  H      -5.741202     -3.170043      4.646751
  H       0.437801     -2.725867      9.840684
  H       1.689870     -2.759793      8.577712
  H       0.459780     -1.475487      8.584012
  H      -0.097368     -3.150801      6.833197
  H      -1.341193     -3.064148      8.076748
  H      -0.627941     -6.427737      9.587615
  H      -1.594656     -4.945965      9.767295
  H       0.122342     -4.953864     10.215899
  H       1.331590     -6.466956      7.936614
  H       1.936755     -4.906985      8.533597
  H       1.572248     -5.113934      6.799810
  H      -0.662600     -6.669524      6.910515
  H      -0.786704     -5.168251      6.015409
  H      -3.189993     -4.193130      8.333065
  H      -2.970155     -3.641168      6.659070
  H      -4.403010     -4.599813      7.093734
  H      -4.187247     -6.988867      7.814112
  H      -2.599224     -7.801540      7.834457
  H      -2.940635     -6.510636      9.000858
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.433256042629
  N      -2.783117     -4.245768      2.758854
  C      -2.417816     -5.108813      1.638234
  C      -2.362878     -6.553810      2.122423
  N      -3.541093     -6.855706      2.989332
  C      -4.761872     -7.121371      2.176144
  C      -6.015261     -6.811836      2.984371
  N      -5.821692     -5.551059      3.692613
  Mo     -3.927767     -5.117071      4.139804
  N      -3.012127     -6.164217      5.577142
  C      -2.427445     -7.431034      5.109601
  C      -3.252197     -7.963743      3.948397
  H      -2.417877     -8.214481      5.889754
  H      -1.369511     -7.312677      4.793760
  H      -4.223420     -8.315685      4.324219
  H      -2.747163     -8.802179      3.433272
  H      -6.861314     -6.768175      2.273175
  H      -6.239840     -7.650233      3.675195
  H      -4.715044     -6.452553      1.306447
  H      -4.758195     -8.166551      1.815093
  H      -1.422588     -4.869293      1.222576
  H      -3.129035     -5.009753      0.793048
  H      -1.466585     -6.684766      2.744792
  H      -2.318446     -7.274655      1.285718
  C      -0.738695      1.360557      1.231117
  C      -1.020441     -0.093760      1.614610
  C      -2.371737     -0.674474      1.140169
  C      -3.544672      0.104374      1.766336
  C      -2.488171     -0.540310     -0.391721
  C      -2.485622     -2.201246      1.424169
  C      -2.176344     -2.889277      2.787168
  C      -0.662713     -3.029922      3.048743
  C      -2.810382     -2.170846      3.977498
  C      -6.050839     -3.173714     -0.209289
  C      -6.430620     -3.976861      1.034425
  C      -7.539035     -3.370114      1.925941
  C      -7.082305     -2.012916      2.484961
  C      -8.811914     -3.134451      1.089188
  C      -7.964838     -4.362175      3.042623
  C      -7.035028     -4.878359      4.183316
  C      -7.894204     -5.846409      5.029697
  C      -6.570873     -3.753181      5.117657
  C       0.624144     -2.539984      8.748811
  C      -0.299218     -3.387597      7.873131
  C      -0.206989     -4.924755      8.058910
  C      -0.595072     -5.320263      9.492139
  C       1.245954     -5.376616      7.815208
  C      -1.051607     -5.654471      6.972291
  C      -2.606479     -5.775405      6.960972
  C      -3.322457     -4.464796      7.280593
  C      -3.111624     -6.829585      7.967272
  H      -1.514013      2.042905      1.609311
  H       0.221194      1.686454      1.658542
  H      -0.675474      1.494671      0.141473
  H      -0.209719     -0.728730      1.217856
  H      -0.970740     -0.179201      2.711950
  H      -4.505867     -0.352475      1.483718
  H      -3.493525      0.129199      2.863949
  H      -3.557753      1.144743      1.405118
  H      -1.634953     -1.020388     -0.893030
  H      -2.523894      0.510726     -0.706148
  H      -3.407709     -1.027570     -0.750299
  H      -3.523655     -2.481966      1.181229
  H      -1.856008     -2.708796      0.673223
  H      -0.163900     -2.058051      3.151212
  H      -0.165271     -3.566621      2.226884
  H      -0.502972     -3.605705      3.973616
  H      -2.700279     -2.801986      4.876929
  H      -2.312180     -1.215747      4.194879
  H      -3.879910     -1.981718      3.811067
  H      -5.213644     -3.657915     -0.732650
  H      -6.878178     -3.089461     -0.927231
  H      -5.723875     -2.154538      0.045769
  H      -5.539118     -4.122301      1.661672
  H      -6.754398     -4.984206      0.717831
  H      -7.040811     -1.258313      1.685303
  H      -7.782200     -1.644185      3.249666
  H      -6.080820     -2.070487      2.933665
  H      -9.611053     -2.706956      1.713303
  H      -9.185228     -4.077899      0.660569
  H      -8.625761     -2.434162      0.262437
  H      -8.362277     -5.254041      2.526063
  H      -8.839001     -3.913882      3.547514
  H      -7.277644     -6.285187      5.828975
  H      -8.303058     -6.664254      4.418851
  H      -8.741527     -5.317048      5.491273
  H      -7.381712     -3.041497      5.334124
  H      -6.227655     -4.180149      6.071179
  H      -5.736193     -3.185603      4.665441
  H       0.440974     -2.705863      9.820144
  H       1.686841     -2.746956      8.556762
  H       0.456572     -1.471737      8.549382
  H      -0.095281     -3.162002      6.811422
  H      -1.335221     -3.067547      8.055447
  H      -0.619418     -6.415034      9.606019
  H      -1.581707     -4.925624      9.773876
  H       0.136726     -4.928724     10.214602
  H       1.332523     -6.464883      7.928655
  H       1.943639     -4.914327      8.525564
  H       1.572809     -5.116734      6.799439
  H      -0.667795     -6.689180      6.924264
  H      -0.779297     -5.190364      6.005585
  H      -3.181801     -4.178940      8.332503
  H      -2.964732     -3.638054      6.652290
  H      -4.400907     -4.591936      7.100506
  H      -4.189942     -6.982014      7.815653
  H      -2.605724     -7.797178      7.847730
  H      -2.952913     -6.507853      9.004105
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.433036599762
  N      -2.755309     -4.263877      2.791005
  C      -2.373792     -5.129920      1.677377
  C      -2.345974     -6.574147      2.161493
  N      -3.542524     -6.862935      3.005098
  C      -4.749995     -7.116958      2.170821
  C      -6.015086     -6.800417      2.958383
  N      -5.825239     -5.546483      3.676915
  Mo     -3.934576     -5.122271      4.148581
  N      -3.028686     -6.163959      5.590086
  C      -2.459684     -7.442925      5.138177
  C      -3.279335     -7.970331      3.971022
  H      -2.471831     -8.218959      5.923510
  H      -1.398711     -7.343312      4.833770
  H      -4.257713     -8.308240      4.337051
  H      -2.780507     -8.816796      3.464289
  H      -6.847448     -6.745498      2.233097
  H      -6.260186     -7.640051      3.639725
  H      -4.684074     -6.446539      1.303540
  H      -4.746685     -8.160878      1.806116
  H      -1.363411     -4.902629      1.289054
  H      -3.061089     -5.020408      0.812783
  H      -1.464143     -6.716065      2.801136
  H      -2.292810     -7.295183      1.325333
  C      -0.844650      1.367464      1.208509
  C      -1.092584     -0.093422      1.594237
  C      -2.446478     -0.695889      1.158675
  C      -3.612172      0.058820      1.820681
  C      -2.611811     -0.557335     -0.367011
  C      -2.524931     -2.225015      1.443353
  C      -2.162492     -2.903513      2.796760
  C      -0.640808     -3.027080      3.010870
  C      -2.766192     -2.192233      4.001639
  C      -5.943979     -3.152076     -0.193121
  C      -6.362422     -3.955718      1.041139
  C      -7.479665     -3.338041      1.917516
  C      -7.007494     -1.999303      2.504032
  C      -8.731475     -3.064802      1.059135
  C      -7.946495     -4.336587      3.013594
  C      -7.040074     -4.876811      4.161580
  C      -7.910942     -5.856295      4.976175
  C      -6.586177     -3.772080      5.125778
  C       0.649528     -2.542435      8.698635
  C      -0.281850     -3.400967      7.839441
  C      -0.204165     -4.932398      8.049278
  C      -0.593118     -5.303246      9.483836
  C       1.242588     -5.408660      7.811301
  C      -1.060125     -5.663613      6.976319
  C      -2.616376     -5.764266      6.969726
  C      -3.316875     -4.438800      7.273644
  C      -3.133825     -6.800640      7.988690
  H      -1.619288      2.036459      1.612724
  H       0.121110      1.707492      1.608126
  H      -0.814860      1.508685      0.119171
  H      -0.285427     -0.714207      1.174983
  H      -1.011821     -0.181205      2.686112
  H      -4.573554     -0.413746      1.564050
  H      -3.529860      0.080416      2.913943
  H      -3.652080      1.098809      1.465361
  H      -1.760921     -1.015496     -0.897361
  H      -2.682243      0.496748     -0.677906
  H      -3.532328     -1.064608     -0.696392
  H      -3.566527     -2.525557      1.230707
  H      -1.907560     -2.719829      0.675648
  H      -0.144319     -2.051214      3.076243
  H      -0.167463     -3.579773      2.187298
  H      -0.454608     -3.582495      3.942793
  H      -2.612854     -2.817321      4.899205
  H      -2.275328     -1.227331      4.196102
  H      -3.843966     -2.023419      3.872432
  H      -5.099673     -3.646806     -0.700821
  H      -6.756270     -3.053087     -0.929169
  H      -5.608756     -2.137715      0.070825
  H      -5.484587     -4.119471      1.685596
  H      -6.694653     -4.956325      0.713943
  H      -6.938839     -1.234393      1.717481
  H      -7.711887     -1.628781      3.262400
  H      -6.016184     -2.083419      2.969008
  H      -9.536221     -2.634353      1.674232
  H      -9.112135     -3.993401      0.607737
  H      -8.518287     -2.354022      0.246778
  H      -8.348497     -5.217084      2.481329
  H      -8.823269     -3.880649      3.506758
  H      -7.307179     -6.306363      5.776038
  H      -8.311155     -6.663684      4.345420
  H      -8.762426     -5.335469      5.434160
  H      -7.393635     -3.062437      5.342444
  H      -6.258573     -4.211112      6.076499
  H      -5.747371     -3.202799      4.697835
  H       0.464589     -2.679876      9.775756
  H       1.707475     -2.762849      8.512265
  H       0.494642     -1.477028      8.475196
  H      -0.080925     -3.197299      6.774541
  H      -1.311914     -3.073466      8.016833
  H      -0.626971     -6.392060      9.610948
  H      -1.575039     -4.897372      9.760286
  H       0.143330     -4.911445     10.199665
  H       1.315927     -6.503449      7.964193
  H       1.947420     -4.926301      8.507032
  H       1.571886     -5.187058      6.775351
  H      -0.688581     -6.698379      6.937203
  H      -0.787985     -5.213905      6.008881
  H      -3.170560     -4.137214      8.322226
  H      -2.955578     -3.622328      6.631503
  H      -4.396002     -4.558065      7.101482
  H      -4.212125     -6.940626      7.839271
  H      -2.639302     -7.776833      7.881881
  H      -2.972421     -6.471039      9.020065
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.433405981820
  N      -2.758735     -4.260628      2.788404
  C      -2.383877     -5.124424      1.670038
  C      -2.346592     -6.569719      2.150407
  N      -3.540977     -6.865067      2.997053
  C      -4.751477     -7.119375      2.165111
  C      -6.015906     -6.808082      2.956727
  N      -5.825173     -5.554680      3.677721
  Mo     -3.934221     -5.127115      4.146019
  N      -3.029372     -6.174205      5.585721
  C      -2.454908     -7.449893      5.127205
  C      -3.274317     -7.976256      3.959445
  H      -2.462456     -8.230499      5.909974
  H      -1.392942     -7.344976      4.820381
  H      -4.253227     -8.318018      4.325207
  H      -2.772698     -8.820744      3.449946
  H      -6.851731     -6.753007      2.232759
  H      -6.257568     -7.651017      3.637843
  H      -4.688484     -6.446214      1.299052
  H      -4.747932     -8.162526      1.798166
  H      -1.381089     -4.892559      1.269318
  H      -3.081359     -5.018148      0.815263
  H      -1.462080     -6.709276      2.787269
  H      -2.292788     -7.288143      1.312075
  C      -0.786293      1.352677      1.223727
  C      -1.052427     -0.102042      1.609827
  C      -2.405424     -0.689613      1.159689
  C      -3.565332      0.082537      1.805823
  C      -2.551489     -0.553298     -0.368808
  C      -2.504330     -2.216608      1.442724
  C      -2.165692     -2.897599      2.800637
  C      -0.647237     -3.022952      3.036383
  C      -2.784435     -2.181934      3.999492
  C      -6.005303     -3.159256     -0.204744
  C      -6.399739     -3.961329      1.036993
  C      -7.509918     -3.348729      1.924535
  C      -7.039034     -2.005612      2.503112
  C      -8.772489     -3.086225      1.079748
  C      -7.957566     -4.347654      3.027369
  C      -7.039409     -4.884466      4.168628
  C      -7.908005     -5.861160      4.993981
  C      -6.575637     -3.774285      5.123889
  C       0.627369     -2.522953      8.699181
  C      -0.298102     -3.384398      7.836541
  C      -0.208841     -4.918805      8.041883
  C      -0.593247     -5.296621      9.480119
  C       1.241082     -5.378547      7.798797
  C      -1.059886     -5.657275      6.966510
  C      -2.614848     -5.774020      6.965389
  C      -3.324433     -4.457663      7.278260
  C      -3.118691     -6.817882      7.984066
  H      -1.556033      2.031373      1.618346
  H       0.177839      1.683389      1.632936
  H      -0.745801      1.487331      0.133745
  H      -0.248304     -0.733473      1.197315
  H      -0.981752     -0.186445      2.704957
  H      -4.524509     -0.378182      1.535090
  H      -3.497274      0.109319      2.899648
  H      -3.587397      1.120015      1.449299
  H      -1.699224     -1.020851     -0.889998
  H      -2.610366      0.501836     -0.679563
  H      -3.470036     -1.052460     -0.710040
  H      -3.542917     -2.503842      1.216812
  H      -1.885046     -2.720535      0.682034
  H      -0.154866     -2.047544      3.120219
  H      -0.159489     -3.565957      2.215056
  H      -0.472599     -3.585665      3.965690
  H      -2.647844     -2.808720      4.897995
  H      -2.294382     -1.219382      4.202861
  H      -3.857541     -2.006829      3.854808
  H      -5.163113     -3.646120     -0.720821
  H      -6.827304     -3.073495     -0.930202
  H      -5.678211     -2.140278      0.051205
  H      -5.513110     -4.115121      1.670594
  H      -6.728898     -4.965713      0.717410
  H      -6.981214     -1.241614      1.713236
  H      -7.739069     -1.636406      3.267408
  H      -6.042494     -2.084223      2.959220
  H      -9.573646     -2.661036      1.703113
  H      -9.151284     -4.018561      0.633492
  H      -8.573556     -2.375416      0.263681
  H      -8.361224     -5.230509      2.499842
  H      -8.830757     -3.894984      3.529960
  H      -7.299116     -6.312534      5.791018
  H      -8.316397     -6.669295      4.369029
  H      -8.755684     -5.335233      5.457169
  H      -7.380536     -3.052822      5.335445
  H      -6.251878     -4.214067      6.078310
  H      -5.726492     -3.212175      4.690610
  H       0.444956     -2.669222      9.775052
  H       1.687025     -2.733260      8.509324
  H       0.462879     -1.457850      8.483265
  H      -0.096195     -3.175241      6.770216
  H      -1.331585     -3.062049      8.016610
  H      -0.620148     -6.389237      9.605766
  H      -1.577483     -4.896915      9.760876
  H       0.141577     -4.899186     10.196191
  H       1.324646     -6.467223      7.930134
  H       1.942794     -4.904820      8.499842
  H       1.565468     -5.136397      6.774871
  H      -0.679075     -6.690808      6.924596
  H      -0.793337     -5.202832      5.995983
  H      -3.181567     -4.165589      8.326356
  H      -2.967123     -3.636414      6.645786
  H      -4.403010     -4.581212      7.103171
  H      -4.200907     -6.968933      7.842988
  H      -2.617381     -7.788876      7.867679
  H      -2.950241     -6.486700      9.018590
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.433085670555
  N      -2.745070     -4.242161      2.781382
  C      -2.384380     -5.103045      1.657065
  C      -2.341568     -6.550871      2.132482
  N      -3.528794     -6.850050      2.987537
  C      -4.744448     -7.106195      2.164104
  C      -6.001798     -6.797659      2.966130
  N      -5.808945     -5.541817      3.682006
  Mo     -3.916425     -5.113865      4.142299
  N      -3.019732     -6.174095      5.580589
  C      -2.436029     -7.440211      5.114807
  C      -3.253512     -7.963212      3.944071
  H      -2.437343     -8.225909      5.892419
  H      -1.375295     -7.325060      4.809327
  H      -4.229523     -8.312341      4.309288
  H      -2.748156     -8.801365      3.429724
  H      -6.843689     -6.748303      2.251355
  H      -6.231958     -7.638930      3.650342
  H      -4.689046     -6.431983      1.299525
  H      -4.741955     -8.149269      1.796936
  H      -1.387610     -4.867826      1.242471
  H      -3.094294     -4.995592      0.811476
  H      -1.451160     -6.691702      2.761146
  H      -2.294833     -7.267029      1.291886
  C      -0.756562      1.376253      1.144905
  C      -1.018327     -0.075413      1.561929
  C      -2.376716     -0.678510      1.119196
  C      -3.554765      0.094898      1.750337
  C      -2.515102     -0.565713     -0.413876
  C      -2.472692     -2.205450      1.429282
  C      -2.147042     -2.880810      2.797573
  C      -0.629950     -3.013761      3.053948
  C      -2.774282     -2.154983      3.989433
  C      -6.071581     -3.156918     -0.204855
  C      -6.438176     -3.960693      1.039931
  C      -7.540048     -3.358103      1.940640
  C      -7.080173     -2.007275      2.506786
  C      -8.815875     -3.118687      1.115222
  C      -7.957039     -4.354090      3.054083
  C      -7.020483     -4.874570      4.183832
  C      -7.872119     -5.848307      5.027758
  C      -6.554222     -3.755568      5.121435
  C       0.596999     -2.556704      8.777585
  C      -0.320266     -3.399031      7.892633
  C      -0.224515     -4.936608      8.069847
  C      -0.613121     -5.341344      9.499278
  C       1.231166     -5.382869      7.826522
  C      -1.064811     -5.661743      6.979391
  C      -2.617871     -5.789013      6.963890
  C      -3.346351     -4.486224      7.280966
  C      -3.115517     -6.847155      7.965848
  H      -1.535999      2.053847      1.520189
  H       0.211078      1.721975      1.550650
  H      -0.711154      1.493964      0.052028
  H      -0.203529     -0.707338      1.164148
  H      -0.950747     -0.144508      2.660928
  H      -4.518119     -0.377583      1.490701
  H      -3.488558      0.133985      2.846672
  H      -3.586199      1.131344      1.372618
  H      -1.662009     -1.042281     -0.916273
  H      -2.564546      0.477817     -0.744051
  H      -3.436053     -1.068664     -0.753745
  H      -3.513964     -2.499048      1.199686
  H      -1.841546     -2.713439      0.679282
  H      -0.136237     -2.038343      3.151869
  H      -0.130000     -3.553467      2.235296
  H      -0.466718     -3.580604      3.984274
  H      -2.650719     -2.775474      4.894134
  H      -2.280184     -1.194923      4.191783
  H      -3.849555     -1.975890      3.831368
  H      -5.226815     -3.627526     -0.725208
  H      -6.901075     -3.088729     -0.922945
  H      -5.761995     -2.134379      0.046671
  H      -5.542286     -4.101411      1.660832
  H      -6.758967     -4.968695      0.727175
  H      -7.043124     -1.249400      1.711660
  H      -7.774033     -1.641729      3.278141
  H      -6.078481     -2.069842      2.950053
  H      -9.610234     -2.694413      1.749181
  H      -9.192652     -4.060008      0.683257
  H      -8.635785     -2.413933      0.291515
  H      -8.357595     -5.242997      2.536599
  H      -8.825274     -3.908232      3.569629
  H      -7.252212     -6.291212      5.820209
  H      -8.282413     -6.661735      4.413610
  H      -8.717037     -5.322817      5.498112
  H      -7.358163     -3.040172      5.338077
  H      -6.217497     -4.183034      6.073991
  H      -5.718032     -3.194333      4.669926
  H       0.410495     -2.731771      9.843666
  H       1.662695     -2.758797      8.590435
  H       0.426728     -1.488869      8.585699
  H      -0.111317     -3.166281      6.834306
  H      -1.360635     -3.081498      8.070245
  H      -0.633959     -6.436886      9.607877
  H      -1.602273     -4.950801      9.781645
  H       0.116695     -4.952992     10.224169
  H       1.322393     -6.470784      7.935243
  H       1.926570     -4.923148      8.538910
  H       1.557919     -5.117173      6.813086
  H      -0.676295     -6.695672      6.929970
  H      -0.791868     -5.193200      6.014617
  H      -3.198111     -4.191167      8.335077
  H      -3.006051     -3.654435      6.641567
  H      -4.424848     -4.632492      7.109009
  H      -4.188184     -7.009488      7.805695
  H      -2.597888     -7.807532      7.852217
  H      -2.968128     -6.526182      9.001721
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.433542806232
  N      -2.743948     -4.253613      2.799209
  C      -2.375771     -5.114268      1.676088
  C      -2.338792     -6.561684      2.150624
  N      -3.533939     -6.859224      2.995174
  C      -4.743106     -7.110644      2.161205
  C      -6.007297     -6.802320      2.953473
  N      -5.818037     -5.550519      3.676127
  Mo     -3.928091     -5.124149      4.149042
  N      -3.032904     -6.180732      5.589318
  C      -2.454584     -7.452274      5.126763
  C      -3.269329     -7.973589      3.953573
  H      -2.463631     -8.236736      5.905837
  H      -1.391508     -7.344395      4.824004
  H      -4.248861     -8.317738      4.314653
  H      -2.764920     -8.815138      3.442415
  H      -6.842795     -6.747889      2.230730
  H      -6.246339     -7.645826      3.632840
  H      -4.678874     -6.434503      1.298217
  H      -4.739671     -8.152643      1.791251
  H      -1.374191     -4.881932      1.269952
  H      -3.078262     -5.004664      0.824437
  H      -1.454689     -6.704253      2.786991
  H      -2.284858     -7.276421      1.309223
  C      -0.775618      1.356545      1.176043
  C      -1.037902     -0.094700      1.582994
  C      -2.393343     -0.691649      1.142226
  C      -3.559857      0.083386      1.782823
  C      -2.540300     -0.573921     -0.388162
  C      -2.489475     -2.216948      1.443809
  C      -2.154564     -2.888472      2.808312
  C      -0.636277     -3.006635      3.054798
  C      -2.780326     -2.166093      3.998570
  C      -6.038468     -3.150833     -0.210039
  C      -6.417554     -3.955090      1.033445
  C      -7.519384     -3.344557      1.932347
  C      -7.043358     -2.002637      2.509999
  C      -8.788718     -3.080233      1.099560
  C      -7.957383     -4.346710      3.036663
  C      -7.032202     -4.885118      4.172805
  C      -7.895422     -5.866622      4.998776
  C      -6.567355     -3.778160      5.128958
  C       0.605731     -2.534946      8.731517
  C      -0.314013     -3.388517      7.858225
  C      -0.215936     -4.923010      8.048001
  C      -0.592670     -5.316622      9.481995
  C       1.236739     -5.370551      7.796998
  C      -1.065263     -5.657803      6.969165
  C      -2.619944     -5.784007      6.968649
  C      -3.340212     -4.473882      7.285402
  C      -3.116206     -6.834851      7.983713
  H      -1.548665      2.036550      1.562269
  H       0.190111      1.695548      1.579754
  H      -0.736988      1.478031      0.084089
  H      -0.230614     -0.728297      1.178286
  H      -0.965761     -0.165875      2.679511
  H      -4.520992     -0.384389      1.521426
  H      -3.489127      0.119432      2.878618
  H      -3.589263      1.120396      1.413379
  H      -1.689617     -1.047280     -0.900491
  H      -2.596444      0.473799     -0.710726
  H      -3.459230     -1.076962     -0.725383
  H      -3.529404     -2.508158      1.219173
  H      -1.865949     -2.725804      0.689172
  H      -0.150036     -2.027069      3.142587
  H      -0.137985     -3.545632      2.236250
  H      -0.463986     -3.567100      3.986861
  H      -2.643790     -2.783471      4.903518
  H      -2.294893     -1.198933      4.191968
  H      -3.856638     -2.000121      3.848603
  H      -5.197098     -3.630942     -0.731731
  H      -6.867487     -3.072152     -0.927747
  H      -5.716792     -2.129875      0.043054
  H      -5.524225     -4.107754      1.657063
  H      -6.748582     -4.959382      0.716729
  H      -6.989955     -1.237660      1.720133
  H      -7.738964     -1.633108      3.279322
  H      -6.044282     -2.083719      2.959626
  H      -9.584870     -2.657909      1.731535
  H      -9.170885     -4.011641      0.653111
  H      -8.596975     -2.366605      0.284394
  H      -8.362391     -5.228449      2.509416
  H      -8.827979     -3.897058      3.546867
  H      -7.282759     -6.320314      5.792927
  H      -8.304838     -6.672202      4.372021
  H      -8.742738     -5.343840      5.466997
  H      -7.369120     -3.056276      5.339824
  H      -6.246431     -4.219734      6.083459
  H      -5.718183     -3.218032      4.694970
  H       0.417353     -2.694002      9.803820
  H       1.670565     -2.742840      8.544239
  H       0.438498     -1.466590      8.524011
  H      -0.110708     -3.166033      6.797077
  H      -1.350913     -3.072744      8.038470
  H      -0.610560     -6.408766      9.596568
  H      -1.578953     -4.928292      9.768191
  H       0.141556     -4.920664     10.199100
  H       1.328552     -6.461338      7.924725
  H       1.937233     -4.892883      8.498288
  H       1.556031     -5.122427      6.770303
  H      -0.677984     -6.689525      6.920439
  H      -0.801679     -5.195042      6.001475
  H      -3.193708     -4.180456      8.333750
  H      -2.992674     -3.648364      6.649926
  H      -4.418783     -4.608413      7.114988
  H      -4.194617     -6.995472      7.836504
  H      -2.604124     -7.800965      7.869520
  H      -2.957074     -6.504683      9.018116
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.433334749596
  N      -2.724799     -4.265064      2.822103
  C      -2.350322     -5.125746      1.700829
  C      -2.329804     -6.573930      2.170433
  N      -3.536236     -6.865323      2.999329
  C      -4.738608     -7.105582      2.152048
  C      -6.009677     -6.794103      2.932325
  N      -5.819600     -5.547966      3.664658
  Mo     -3.930955     -5.131241      4.153503
  N      -3.044850     -6.189881      5.593210
  C      -2.476884     -7.467934      5.137067
  C      -3.289359     -7.982611      3.958912
  H      -2.498863     -8.249354      5.917076
  H      -1.412132     -7.370769      4.841489
  H      -4.274444     -8.318077      4.311838
  H      -2.789841     -8.828555      3.450882
  H      -6.838163     -6.729193      2.201207
  H      -6.262587     -7.641115      3.603550
  H      -4.662113     -6.424944      1.293447
  H      -4.736680     -8.145591      1.775940
  H      -1.343512     -4.899414      1.307976
  H      -3.040830     -5.009080      0.842143
  H      -1.454788     -6.725108      2.817215
  H      -2.271124     -7.286734      1.327761
  C      -0.828460      1.355109      1.177440
  C      -1.074252     -0.100186      1.580432
  C      -2.429256     -0.703978      1.160096
  C      -3.583973      0.063256      1.818149
  C      -2.603854     -0.580954     -0.367035
  C      -2.510519     -2.229472      1.458800
  C      -2.143774     -2.897079      2.817974
  C      -0.619667     -3.009969      3.034789
  C      -2.749062     -2.176185      4.021851
  C      -5.984328     -3.148993     -0.201693
  C      -6.381825     -3.947129      1.042792
  C      -7.489392     -3.330041      1.931438
  C      -7.009045     -1.997702      2.522608
  C      -8.745267     -3.049846      1.085226
  C      -7.947602     -4.332519      3.025917
  C      -7.032575     -4.880547      4.161886
  C      -7.900733     -5.863083      4.977353
  C      -6.566638     -3.780647      5.127651
  C       0.609938     -2.513014      8.681342
  C      -0.311615     -3.386006      7.822756
  C      -0.219617     -4.921900      8.035896
  C      -0.604937     -5.294317      9.478191
  C       1.231787     -5.384173      7.792394
  C      -1.071703     -5.664338      6.964921
  C      -2.625151     -5.787448      6.970166
  C      -3.340787     -4.475554      7.283336
  C      -3.117813     -6.831037      7.992028
  H      -1.597695      2.030653      1.581685
  H       0.139362      1.697395      1.565740
  H      -0.808849      1.482899      0.085663
  H      -0.271778     -0.728818      1.160131
  H      -0.984756     -0.174894      2.674346
  H      -4.543440     -0.408430      1.567489
  H      -3.498002      0.101193      2.908765
  H      -3.620560      1.095813      1.453373
  H      -1.748054     -1.035537     -0.901019
  H      -2.690421      0.473806     -0.687157
  H      -3.520578     -1.101221     -0.685403
  H      -3.552554     -2.524210      1.252845
  H      -1.898959     -2.734403      0.690830
  H      -0.132116     -2.029942      3.104657
  H      -0.136448     -3.559822      2.213397
  H      -0.432854     -3.558874      3.969727
  H      -2.590086     -2.791415      4.923013
  H      -2.266400     -1.206971      4.207895
  H      -3.826049     -2.014435      3.893401
  H      -5.137810     -3.635858     -0.712680
  H      -6.804285     -3.069557     -0.930697
  H      -5.662047     -2.127300      0.049946
  H      -5.496329     -4.104364      1.677282
  H      -6.714573     -4.950705      0.725111
  H      -6.939418     -1.228936      1.738891
  H      -7.708595     -1.626945      3.286311
  H      -6.017661     -2.091815      2.983844
  H      -9.545760     -2.627288      1.710563
  H      -9.127774     -3.973624      0.627084
  H      -8.539733     -2.331866      0.277440
  H      -8.355764     -5.209383      2.493067
  H      -8.817615     -3.877548      3.531402
  H      -7.292691     -6.322837      5.768124
  H      -8.310729     -6.664039      4.344755
  H      -8.746312     -5.340485      5.447489
  H      -7.362746     -3.051420      5.337682
  H      -6.255021     -4.224669      6.081177
  H      -5.711381     -3.226848      4.702300
  H       0.433379     -2.654522      9.757894
  H       1.667129     -2.713665      8.490734
  H       0.438436     -1.452327      8.463123
  H      -0.110752     -3.183017      6.753028
  H      -1.346091     -3.065720      8.001403
  H      -0.633645     -6.389786      9.609915
  H      -1.590235     -4.889537      9.760169
  H       0.130831     -4.895238     10.191750
  H       1.314368     -6.470091      7.916506
  H       1.934170     -4.920222      8.493415
  H       1.557379     -5.136512      6.775835
  H      -0.687290     -6.695901      6.923961
  H      -0.811442     -5.211090      5.993001
  H      -3.186638     -4.174699      8.330732
  H      -2.999024     -3.652779      6.640639
  H      -4.420752     -4.611823      7.121283
  H      -4.196046     -6.992812      7.849673
  H      -2.606684     -7.795874      7.881453
  H      -2.953815     -6.495887      9.024450
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.433667317323
  N      -2.723312     -4.262440      2.821518
  C      -2.351498     -5.122004      1.697667
  C      -2.326986     -6.570807      2.166962
  N      -3.532705     -6.864671      2.997614
  C      -4.735575     -7.106910      2.151336
  C      -6.006341     -6.798521      2.933942
  N      -5.818377     -5.551495      3.664578
  Mo     -3.930304     -5.131107      4.152752
  N      -3.045357     -6.191727      5.593109
  C      -2.472691     -7.466991      5.135225
  C      -3.283123     -7.982339      3.956455
  H      -2.492140     -8.250032      5.914714
  H      -1.407746     -7.366161      4.839354
  H      -4.267604     -8.320619      4.309301
  H      -2.780724     -8.826532      3.447907
  H      -6.836418     -6.737167      2.204595
  H      -6.255017     -7.645305      3.606857
  H      -4.660952     -6.425649      1.292823
  H      -4.732170     -8.146746      1.775219
  H      -1.345761     -4.893790      1.299321
  H      -3.047085     -5.006077      0.841187
  H      -1.450533     -6.720778      2.812676
  H      -2.267709     -7.282776      1.323582
  C      -0.796633      1.351448      1.162635
  C      -1.047859     -0.099787      1.576764
  C      -2.406288     -0.702330      1.155290
  C      -3.565397      0.069709      1.808331
  C      -2.573753     -0.586815     -0.373204
  C      -2.493317     -2.227411      1.459801
  C      -2.141258     -2.893625      2.821710
  C      -0.620564     -3.005979      3.054063
  C      -2.757313     -2.170664      4.017789
  C      -6.020311     -3.135805     -0.204230
  C      -6.404176     -3.941685      1.037127
  C      -7.508383     -3.333104      1.934770
  C      -7.030568     -1.998026      2.525123
  C      -8.772971     -3.059262      1.098841
  C      -7.953332     -4.340165      3.030361
  C      -7.032059     -4.886533      4.163785
  C      -7.897678     -5.870665      4.982538
  C      -6.565018     -3.785592      5.126695
  C       0.595567     -2.519093      8.699813
  C      -0.320898     -3.382451      7.831401
  C      -0.221457     -4.916410      8.033751
  C      -0.596242     -5.299685      9.472538
  C       1.230642     -5.366195      7.783203
  C      -1.073217     -5.659209      6.962065
  C      -2.626835     -5.788868      6.969751
  C      -3.348333     -4.479576      7.284068
  C      -3.115417     -6.836049      7.991284
  H      -1.566237      2.029579      1.557511
  H       0.173087      1.695725      1.551524
  H      -0.773730      1.470620      0.070539
  H      -0.244149     -0.732014      1.162600
  H      -0.960482     -0.168240      2.672623
  H      -4.527461     -0.401792      1.559214
  H      -3.481311      0.109747      2.901450
  H      -3.602341      1.103900      1.437737
  H      -1.723590     -1.052088     -0.897122
  H      -2.645690      0.462022     -0.696479
  H      -3.492329     -1.099403     -0.697002
  H      -3.534035     -2.522085      1.246569
  H      -1.876339     -2.735282      0.699662
  H      -0.136304     -2.025490      3.132975
  H      -0.127684     -3.550238      2.236277
  H      -0.441602     -3.558500      3.988554
  H      -2.604092     -2.783822      4.922728
  H      -2.277563     -1.199274      4.202325
  H      -3.835784     -2.012627      3.881074
  H      -5.173499     -3.612571     -0.721028
  H      -6.845576     -3.060259     -0.927176
  H      -5.704305     -2.113661      0.050275
  H      -5.512995     -4.096497      1.663609
  H      -6.734640     -4.945199      0.717773
  H      -6.970135     -1.227889      1.742326
  H      -7.728071     -1.631852      3.293018
  H      -6.035455     -2.086912      2.980432
  H      -9.571258     -2.639722      1.730727
  H      -9.155680     -3.986387      0.643472
  H      -8.576693     -2.340139      0.289373
  H      -8.359464     -5.217991      2.497464
  H      -8.823153     -3.890722      3.541215
  H      -7.286695     -6.330568      5.772665
  H      -8.309116     -6.671489      4.350935
  H      -8.743205     -5.348743      5.454839
  H      -7.360738     -3.054617      5.333621
  H      -6.255264     -4.230245      6.082115
  H      -5.707113     -3.232915      4.699660
  H       0.409055     -2.670248      9.773125
  H       1.658903     -2.723105      8.514759
  H       0.425347     -1.454382      8.485961
  H      -0.116724     -3.168998      6.766897
  H      -1.358140     -3.066679      8.007920
  H      -0.614776     -6.392481      9.595488
  H      -1.582140     -4.908027      9.758854
  H       0.139154     -4.898988     10.185895
  H       1.322121     -6.455062      7.913868
  H       1.932336     -4.888093      8.481344
  H       1.548892     -5.121650      6.757265
  H      -0.684886     -6.690367      6.917824
  H      -0.815303     -5.202111      5.990121
  H      -3.195573     -4.179600      8.330603
  H      -3.009581     -3.655217      6.641967
  H      -4.427226     -4.619592      7.121815
  H      -4.193341     -7.003076      7.848119
  H      -2.599510     -7.799322      7.880340
  H      -2.954220     -6.500165      9.024092
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.433694888780
  N      -2.718050     -4.262219      2.827315
  C      -2.353425     -5.120649      1.700868
  C      -2.328055     -6.570329      2.167032
  N      -3.532420     -6.864358      2.998393
  C      -4.734804     -7.105338      2.153048
  C      -6.003851     -6.797844      2.937579
  N      -5.816951     -5.550775      3.667357
  Mo     -3.928761     -5.131388      4.155953
  N      -3.047943     -6.196714      5.596683
  C      -2.474396     -7.470249      5.136145
  C      -3.283031     -7.982787      3.954898
  H      -2.495321     -8.255428      5.913590
  H      -1.408647     -7.369052      4.842037
  H      -4.267019     -8.322085      4.306560
  H      -2.779493     -8.825717      3.445427
  H      -6.834107     -6.738691      2.210538
  H      -6.249059     -7.643752      3.610204
  H      -4.660523     -6.423031      1.296548
  H      -4.732153     -8.144828      1.775831
  H      -1.350357     -4.893226      1.296791
  H      -3.053593     -5.003477      0.849089
  H      -1.451009     -6.721254      2.810038
  H      -2.270274     -7.280557      1.322085
  C      -0.792651      1.349114      1.147155
  C      -1.045306     -0.100291      1.567747
  C      -2.403104     -0.704313      1.147576
  C      -3.562866      0.071746      1.797623
  C      -2.568492     -0.595424     -0.381537
  C      -2.490900     -2.228750      1.458824
  C      -2.138372     -2.892193      2.824507
  C      -0.615944     -2.998687      3.060592
  C      -2.757562     -2.165932      4.016533
  C      -6.019962     -3.124584     -0.199539
  C      -6.401078     -3.932770      1.041480
  C      -7.508606     -3.328080      1.938036
  C      -7.035811     -1.991818      2.528109
  C      -8.771864     -3.056493      1.099340
  C      -7.953132     -4.338418      3.033619
  C      -7.031057     -4.888116      4.167637
  C      -7.896391     -5.876040      4.983609
  C      -6.564383     -3.790997      5.134599
  C       0.586817     -2.517391      8.705988
  C      -0.329287     -3.382488      7.837081
  C      -0.223726     -4.916778      8.033374
  C      -0.593580     -5.307835      9.470743
  C       1.230252     -5.359590      7.777129
  C      -1.075013     -5.658589      6.961564
  C      -2.628769     -5.794547      6.971704
  C      -3.357420     -4.488674      7.288456
  C      -3.111602     -6.845752      7.991927
  H      -1.562036      2.030347      1.541164
  H       0.177530      1.692824      1.534273
  H      -0.770997      1.463435      0.053403
  H      -0.241881     -0.735313      1.158744
  H      -0.959967     -0.162176      2.663028
  H      -4.524302     -0.399583      1.548335
  H      -3.480626      0.113887      2.892154
  H      -3.598841      1.107050      1.424830
  H      -1.718954     -1.063499     -0.902146
  H      -2.638624      0.451290     -0.707705
  H      -3.485907     -1.108682     -0.705659
  H      -3.533676     -2.523477      1.247834
  H      -1.873000     -2.739230      0.699066
  H      -0.134089     -2.014663      3.138703
  H      -0.118178     -3.541098      2.242173
  H      -0.436513     -3.548983      3.997738
  H      -2.604354     -2.772557      4.924234
  H      -2.281111     -1.191885      4.195042
  H      -3.836924     -2.014164      3.876749
  H      -5.167606     -3.594904     -0.712720
  H      -6.843826     -3.055479     -0.925174
  H      -5.713097     -2.100745      0.055761
  H      -5.510010     -4.084956      1.668670
  H      -6.727014     -4.936956      0.721408
  H      -6.971093     -1.222211      1.741877
  H      -7.740280     -1.624605      3.291946
  H      -6.042841     -2.080328      2.989480
  H      -9.573077     -2.643513      1.730492
  H      -9.148929     -3.982745      0.640305
  H      -8.577161     -2.334163      0.291997
  H      -8.357590     -5.214998      2.497918
  H      -8.824505     -3.891601      3.545696
  H      -7.284356     -6.338542      5.773306
  H      -8.307821     -6.674328      4.348815
  H      -8.742788     -5.356325      5.457470
  H      -7.358264     -3.059669      5.339420
  H      -6.258951     -4.239296      6.090644
  H      -5.704804     -3.239266      4.710398
  H       0.401055     -2.672204      9.779583
  H       1.651390     -2.718359      8.517585
  H       0.413640     -1.451021      8.494832
  H      -0.128015     -3.164358      6.773596
  H      -1.367234     -3.071135      8.017469
  H      -0.607389     -6.400820      9.588394
  H      -1.580935     -4.921297      9.760917
  H       0.142131     -4.907487     10.183422
  H       1.326672     -6.448372      7.903077
  H       1.931630     -4.881663      8.475169
  H       1.544711     -5.109457      6.752039
  H      -0.681769     -6.688056      6.913271
  H      -0.820622     -5.196626      5.991416
  H      -3.200966     -4.187174      8.333224
  H      -3.025446     -3.663138      6.643760
  H      -4.436399     -4.634713      7.131325
  H      -4.188147     -7.018423      7.846380
  H      -2.589030     -7.806883      7.882144
  H      -2.955258     -6.509541      9.023924
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.433756814527
  N      -2.697024     -4.261033      2.856105
  C      -2.334164     -5.114637      1.724703
  C      -2.315239     -6.566624      2.181605
  N      -3.529011     -6.861451      2.999429
  C      -4.725448     -7.089403      2.140046
  C      -6.000573     -6.786637      2.916493
  N      -5.814439     -5.546678      3.658095
  Mo     -3.929058     -5.134235      4.164132
  N      -3.063198     -6.210900      5.604420
  C      -2.493683     -7.487572      5.143303
  C      -3.296456     -7.988028      3.952273
  H      -2.527863     -8.277464      5.918625
  H      -1.421690     -7.393602      4.858299
  H      -4.287933     -8.322380      4.292605
  H      -2.793782     -8.832682      3.443312
  H      -6.826984     -6.718894      2.182612
  H      -6.253710     -7.639275      3.580801
  H      -4.640375     -6.397065      1.291632
  H      -4.723130     -8.124662      1.751816
  H      -1.330943     -4.887637      1.321039
  H      -3.034120     -4.991805      0.873681
  H      -1.444472     -6.724241      2.832328
  H      -2.251851     -7.270939      1.332254
  C      -0.788297      1.339174      1.116374
  C      -1.036064     -0.104405      1.556209
  C      -2.396508     -0.715590      1.152626
  C      -3.553706      0.063264      1.802396
  C      -2.573956     -0.620874     -0.376515
  C      -2.480040     -2.237042      1.478181
  C      -2.123521     -2.888359      2.846410
  C      -0.601450     -2.985880      3.084235
  C      -2.744021     -2.155950      4.031785
  C      -6.041606     -3.120131     -0.209198
  C      -6.411363     -3.929136      1.033713
  C      -7.508179     -3.321573      1.942592
  C      -7.022910     -1.989760      2.538086
  C      -8.775494     -3.038551      1.114460
  C      -7.952292     -4.334987      3.034359
  C      -7.028176     -4.888835      4.163498
  C      -7.889806     -5.883219      4.974141
  C      -6.560179     -3.798812      5.136601
  C       0.558335     -2.508233      8.701028
  C      -0.348975     -3.375399      7.827167
  C      -0.230240     -4.908025      8.018321
  C      -0.585733     -5.305383      9.456943
  C       1.225003     -5.338332      7.750419
  C      -1.084709     -5.654267      6.951859
  C      -2.636613     -5.805937      6.976217
  C      -3.374843     -4.508573      7.300481
  C      -3.099570     -6.861786      7.999090
  H      -1.554351      2.023676      1.510631
  H       0.186463      1.687775      1.489624
  H      -0.778919      1.441290      0.020733
  H      -0.234989     -0.742590      1.149432
  H      -0.942002     -0.152901      2.651081
  H      -4.516661     -0.413317      1.565803
  H      -3.463142      0.117325      2.894615
  H      -3.595406      1.093318      1.418639
  H      -1.722207     -1.084920     -0.899725
  H      -2.656949      0.423168     -0.712318
  H      -3.490474     -1.145651     -0.688304
  H      -3.522956     -2.534508      1.273499
  H      -1.864498     -2.752318      0.721874
  H      -0.126154     -1.998583      3.160951
  H      -0.098048     -3.528226      2.269517
  H      -0.420049     -3.529657      4.024045
  H      -2.578759     -2.749471      4.946548
  H      -2.276852     -1.174397      4.193586
  H      -3.827251     -2.019865      3.895415
  H      -5.195137     -3.590559     -0.731807
  H      -6.872753     -3.052806     -0.924163
  H      -5.731790     -2.093783      0.042863
  H      -5.514180     -4.085571      1.650004
  H      -6.745324     -4.932732      0.715332
  H      -6.955840     -1.217028      1.757628
  H      -7.721295     -1.620983      3.305831
  H      -6.029448     -2.087531      2.994851
  H      -9.571471     -2.626273      1.753124
  H      -9.159905     -3.960525      0.650061
  H      -8.581661     -2.311195      0.311883
  H      -8.358793     -5.209192      2.496704
  H      -8.821540     -3.888984      3.550428
  H      -7.275118     -6.352016      5.758050
  H      -8.303154     -6.675892      4.333873
  H      -8.734414     -5.368561      5.455281
  H      -7.347122     -3.059866      5.336111
  H      -6.266265     -4.251521      6.094431
  H      -5.692876     -3.253849      4.718962
  H       0.370924     -2.668962      9.772907
  H       1.625412     -2.700596      8.515397
  H       0.377090     -1.442905      8.493240
  H      -0.148201     -3.151364      6.765890
  H      -1.390066     -3.073126      8.006279
  H      -0.590007     -6.398579      9.571316
  H      -1.573499     -4.928594      9.755788
  H       0.152320     -4.900579     10.165272
  H       1.330696     -6.427559      7.876148
  H       1.927640     -4.853246      8.443934
  H       1.530229     -5.086199      6.721325
  H      -0.682641     -6.679009      6.896963
  H      -0.844412     -5.187741      5.981169
  H      -3.204965     -4.201496      8.343619
  H      -3.061595     -3.680097      6.648027
  H      -4.455764     -4.669356      7.159494
  H      -4.174276     -7.050381      7.858067
  H      -2.564059     -7.814234      7.887907
  H      -2.942969     -6.522095      9.030159
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.433818226447
  N      -2.663359     -4.278776      2.896052
  C      -2.295386     -5.128870      1.760400
  C      -2.294111     -6.583975      2.207225
  N      -3.523620     -6.874424      3.003223
  C      -4.709350     -7.087738      2.125487
  C      -5.994866     -6.786674      2.888242
  N      -5.812662     -5.553172      3.639787
  Mo     -3.932273     -5.150690      4.171742
  N      -3.087733     -6.238789      5.612882
  C      -2.520551     -7.513714      5.154701
  C      -3.312108     -8.005755      3.953864
  H      -2.564054     -8.300879      5.926904
  H      -1.450389     -7.422947      4.880047
  H      -4.308277     -8.334779      4.279768
  H      -2.809075     -8.850371      3.447389
  H      -6.813821     -6.711426      2.146498
  H      -6.259315     -7.643448      3.543839
  H      -4.608616     -6.385344      1.286835
  H      -4.704920     -8.118504      1.725544
  H      -1.284486     -4.906728      1.365672
  H      -2.988066     -4.994921      0.901602
  H      -1.435401     -6.753392      2.871879
  H      -2.221080     -7.282800      1.354068
  C      -0.805162      1.322782      1.076472
  C      -1.037818     -0.119010      1.537123
  C      -2.405934     -0.736523      1.167106
  C      -3.552530      0.045682      1.832476
  C      -2.613308     -0.655778     -0.359779
  C      -2.479875     -2.256109      1.505717
  C      -2.104058     -2.897492      2.873668
  C      -0.580247     -2.982323      3.100379
  C      -2.719842     -2.161823      4.062642
  C      -6.017488     -3.069249     -0.189280
  C      -6.392402     -3.891912      1.042909
  C      -7.496007     -3.298060      1.952039
  C      -7.015359     -1.976290      2.572278
  C      -8.758779     -3.003571      1.120526
  C      -7.945189     -4.326056      3.025967
  C      -7.025296     -4.893446      4.149853
  C      -7.892865     -5.889641      4.953564
  C      -6.548596     -3.810999      5.128775
  C       0.516411     -2.481931      8.662093
  C      -0.377251     -3.360157      7.787196
  C      -0.243201     -4.890343      7.987290
  C      -0.580211     -5.282673      9.432423
  C       1.212526     -5.308262      7.708172
  C      -1.102097     -5.651947      6.934216
  C      -2.651146     -5.822752      6.979482
  C      -3.403485     -4.533432      7.304992
  C      -3.088558     -6.878025      8.016445
  H      -1.565522      2.007586      1.475303
  H       0.173461      1.681669      1.425716
  H      -0.815517      1.413174     -0.016756
  H      -0.240677     -0.759982      1.117375
  H      -0.919472     -0.158578      2.633594
  H      -4.520104     -0.434762      1.620254
  H      -3.439918      0.110362      2.922108
  H      -3.605464      1.071272      1.439552
  H      -1.770673     -1.119544     -0.894669
  H      -2.707485      0.383167     -0.700069
  H      -3.531902     -1.186644     -0.652671
  H      -3.523997     -2.556892      1.317571
  H      -1.873074     -2.774734      0.743775
  H      -0.113494     -1.993085      3.168563
  H      -0.076659     -3.527683      2.290941
  H      -0.390964     -3.513685      4.045173
  H      -2.530461     -2.744517      4.980276
  H      -2.269270     -1.170243      4.207513
  H      -3.806150     -2.043390      3.941079
  H      -5.158291     -3.525387     -0.703955
  H      -6.841428     -3.005786     -0.914288
  H      -5.723024     -2.042123      0.073186
  H      -5.497496     -4.054019      1.662115
  H      -6.721773     -4.892258      0.712571
  H      -6.939792     -1.193325      1.806181
  H      -7.720807     -1.619294      3.335685
  H      -6.028741     -2.081518      3.040189
  H      -9.560059     -2.599363      1.759691
  H      -9.140859     -3.920121      0.641338
  H      -8.560602     -2.265335      0.328630
  H      -8.349253     -5.193292      2.475587
  H      -8.815580     -3.886643      3.544473
  H      -7.279144     -6.370793      5.729757
  H      -8.314048     -6.673640      4.307829
  H      -8.732985     -5.373303      5.443558
  H      -7.320892     -3.050731      5.317867
  H      -6.275867     -4.266372      6.089457
  H      -5.663348     -3.284751      4.719890
  H       0.325399     -2.640511      9.733317
  H       1.586438     -2.665206      8.483583
  H       0.325843     -1.419670      8.449404
  H      -0.173868     -3.139631      6.725084
  H      -1.422475     -3.066032      7.959172
  H      -0.572368     -6.375712      9.552409
  H      -1.568300     -4.914978      9.739238
  H       0.159876     -4.866740     10.132537
  H       1.329283     -6.395589      7.838666
  H       1.916465     -4.812736      8.393235
  H       1.505906     -5.059362      6.674712
  H      -0.690229     -6.673584      6.880884
  H      -0.879685     -5.189225      5.956156
  H      -3.222450     -4.216416      8.341780
  H      -3.116795     -3.704634      6.643103
  H      -4.481618     -4.711411      7.182492
  H      -4.159739     -7.090768      7.883805
  H      -2.535393     -7.821166      7.911535
  H      -2.933167     -6.523885      9.045185
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.433905652439
  N      -2.670793     -4.277506      2.886159
  C      -2.305516     -5.129053      1.751353
  C      -2.301191     -6.583696      2.200460
  N      -3.527444     -6.873834      3.001413
  C      -4.716215     -7.089672      2.129183
  C      -5.997713     -6.788169      2.897540
  N      -5.814838     -5.551854      3.644333
  Mo     -3.932782     -5.148432      4.168915
  N      -3.083213     -6.234502      5.609568
  C      -2.517349     -7.511097      5.151138
  C      -3.312094     -8.004036      3.952492
  H      -2.560695     -8.298832      5.924613
  H      -1.446048     -7.421754      4.874399
  H      -4.307331     -8.333393      4.281972
  H      -2.810062     -8.849366      3.445424
  H      -6.819552     -6.717785      2.160502
  H      -6.256099     -7.642484      3.556464
  H      -4.620430     -6.389056      1.289324
  H      -4.712519     -8.121229      1.731067
  H      -1.297346     -4.906424      1.352342
  H      -3.001463     -4.997529      0.896016
  H      -1.439850     -6.751061      2.861841
  H      -2.230867     -7.283897      1.348140
  C      -0.791006      1.321951      1.088620
  C      -1.032532     -0.116838      1.546794
  C      -2.398937     -0.730671      1.168274
  C      -3.546076      0.051845      1.830773
  C      -2.597485     -0.642488     -0.358014
  C      -2.477275     -2.251914      1.500332
  C      -2.107723     -2.898020      2.866954
  C      -0.584147     -2.987107      3.095235
  C      -2.724508     -2.163396      4.056600
  C      -6.015781     -3.074633     -0.183954
  C      -6.391705     -3.895104      1.050556
  C      -7.503038     -3.304555      1.952105
  C      -7.035974     -1.975772      2.565205
  C      -8.763482     -3.024216      1.113099
  C      -7.948852     -4.329603      3.030742
  C      -7.026422     -4.891379      4.155010
  C      -7.890465     -5.885891      4.963039
  C      -6.548471     -3.806099      5.131149
  C       0.519559     -2.478099      8.661107
  C      -0.376635     -3.360248      7.789420
  C      -0.242443     -4.891220      7.989328
  C      -0.581805     -5.285739      9.433119
  C       1.214117     -5.309530      7.711658
  C      -1.099091     -5.650662      6.934308
  C      -2.648715     -5.820419      6.976417
  C      -3.402072     -4.531101      7.301909
  C      -3.087312     -6.877806      8.008995
  H      -1.547910      2.010663      1.490614
  H       0.192280      1.673586      1.438413
  H      -0.803504      1.414171     -0.007406
  H      -0.238100     -0.759533      1.133796
  H      -0.920625     -0.154711      2.640792
  H      -4.512237     -0.425695      1.610819
  H      -3.440176      0.111347      2.920998
  H      -3.593305      1.080158      1.443120
  H      -1.751927     -1.103772     -0.891540
  H      -2.690409      0.400224     -0.694111
  H      -3.514068     -1.172195     -0.656912
  H      -3.520000     -2.551641      1.306876
  H      -1.868361     -2.768549      0.740249
  H      -0.113414     -1.998515      3.164411
  H      -0.081878     -3.533189      2.283622
  H      -0.396586     -3.521186      4.038762
  H      -2.539164     -2.747822      4.973474
  H      -2.272029     -1.173669      4.205753
  H      -3.809511     -2.041677      3.932064
  H      -5.152072     -3.528375     -0.693230
  H      -6.835795     -3.016802     -0.914321
  H      -5.728595     -2.046009      0.077530
  H      -5.499481     -4.049676      1.675263
  H      -6.712336     -4.898758      0.721778
  H      -6.957663     -1.197506      1.791524
  H      -7.751062     -1.616705      3.321142
  H      -6.052013     -2.072194      3.041647
  H      -9.570108     -2.624134      1.746870
  H      -9.135185     -3.944898      0.636324
  H      -8.567971     -2.288208      0.318682
  H      -8.350197     -5.200197      2.482887
  H      -8.820678     -3.890996      3.548116
  H      -7.273973     -6.363463      5.738367
  H      -8.312000     -6.672357      4.320276
  H      -8.729470     -5.369592      5.453835
  H      -7.321793     -3.047031      5.321176
  H      -6.271678     -4.259596      6.092012
  H      -5.665123     -3.278964      4.719314
  H       0.333297     -2.636243      9.733431
  H       1.587781     -2.658485      8.477550
  H       0.327118     -1.416335      8.449999
  H      -0.174994     -3.140863      6.725662
  H      -1.420984     -3.066622      7.964224
  H      -0.573726     -6.378424      9.551297
  H      -1.570794     -4.918174      9.739000
  H       0.157336     -4.871649     10.134509
  H       1.330844     -6.396626      7.840019
  H       1.917143     -4.816078      8.398181
  H       1.508858     -5.058247      6.679873
  H      -0.686642     -6.672416      6.880658
  H      -0.874587     -5.186662      5.957268
  H      -3.218576     -4.211395      8.338148
  H      -3.117449     -3.702862      6.636343
  H      -4.480580     -4.710850      7.182721
  H      -4.157845     -7.090115      7.872629
  H      -2.532583     -7.819749      7.903929
  H      -2.935302     -6.526631      9.037211
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.433933878681
  N      -2.679044     -4.275987      2.881405
  C      -2.318452     -5.127464      1.746343
  C      -2.309371     -6.581667      2.196088
  N      -3.531382     -6.872737      3.002211
  C      -4.722539     -7.088678      2.133779
  C      -6.000960     -6.787204      2.906055
  N      -5.816462     -5.549477      3.650623
  Mo     -3.933114     -5.147536      4.171075
  N      -3.082073     -6.235222      5.612118
  C      -2.517041     -7.511959      5.151217
  C      -3.313338     -8.002978      3.952403
  H      -2.561206     -8.302016      5.924094
  H      -1.444085     -7.423752      4.874399
  H      -4.308111     -8.332670      4.283867
  H      -2.811918     -8.848362      3.444481
  H      -6.825025     -6.718704      2.170920
  H      -6.256013     -7.641085      3.566933
  H      -4.629513     -6.387854      1.294022
  H      -4.720572     -8.120180      1.735461
  H      -1.314231     -4.903627      1.342184
  H      -3.018484     -4.998469      0.895866
  H      -1.445045     -6.746640      2.853009
  H      -2.242294     -7.282066      1.343707
  C      -0.785968      1.321509      1.098647
  C      -1.030464     -0.121465      1.550141
  C      -2.395783     -0.731981      1.164161
  C      -3.542938      0.053961      1.821964
  C      -2.589026     -0.642827     -0.363456
  C      -2.478929     -2.251904      1.495826
  C      -2.112003     -2.899336      2.864316
  C      -0.587956     -2.989331      3.095835
  C      -2.729855     -2.163486      4.051086
  C      -6.009525     -3.072219     -0.181217
  C      -6.388242     -3.895834      1.050115
  C      -7.502000     -3.305826      1.949266
  C      -7.038514     -1.972849      2.558177
  C      -8.762283     -3.029421      1.106869
  C      -7.948993     -4.329710      3.030252
  C      -7.027724     -4.889370      4.158534
  C      -7.891014     -5.885084      4.965359
  C      -6.552932     -3.805352      5.136745
  C       0.516889     -2.474727      8.667988
  C      -0.378146     -3.357459      7.794584
  C      -0.239600     -4.889211      7.989237
  C      -0.575969     -5.288942      9.433498
  C       1.218166     -5.302913      7.707025
  C      -1.096378     -5.647029      6.933466
  C      -2.645458     -5.823027      6.977977
  C      -3.403004     -4.538016      7.309659
  C      -3.076795     -6.884838      8.008542
  H      -1.545065      2.010264      1.496918
  H       0.191567      1.671776      1.456437
  H      -0.787954      1.416910      0.005058
  H      -0.233308     -0.765102      1.137976
  H      -0.924656     -0.163309      2.645742
  H      -4.509098     -0.419494      1.596488
  H      -3.441625      0.112367      2.913104
  H      -3.583628      1.082168      1.435260
  H      -1.742257     -1.105346     -0.895792
  H      -2.679228      0.400336     -0.699487
  H      -3.506465     -1.170104     -0.665659
  H      -3.523679     -2.549033      1.300890
  H      -1.870157     -2.769517      0.735262
  H      -0.115218     -1.999640      3.164677
  H      -0.084947     -3.535284      2.282293
  H      -0.400321     -3.524530      4.039166
  H      -2.547448     -2.743105      4.969840
  H      -2.276290     -1.174227      4.198603
  H      -3.815223     -2.043155      3.922499
  H      -5.145719     -3.525690     -0.689859
  H      -6.828092     -3.010727     -0.912843
  H      -5.721351     -2.045126      0.084748
  H      -5.497053     -4.051993      1.675852
  H      -6.708261     -4.898746      0.718033
  H      -6.958170     -1.197827      1.780965
  H      -7.757861     -1.611199      3.309710
  H      -6.055312     -2.064622      3.038116
  H      -9.570488     -2.628754      1.737956
  H      -9.131780     -3.951931      0.631638
  H      -8.565576     -2.294721      0.311873
  H      -8.347709     -5.201683      2.482456
  H      -8.823709     -3.891804      3.544128
  H      -7.274105     -6.360950      5.742972
  H      -8.309809     -6.671933      4.321268
  H      -8.731896     -5.371166      5.453912
  H      -7.327793     -3.052497      5.327119
  H      -6.273255     -4.259468      6.097380
  H      -5.674045     -3.274144      4.725894
  H       0.332551     -2.637543      9.740287
  H       1.585412     -2.651195      8.481637
  H       0.320539     -1.412477      8.460751
  H      -0.178053     -3.133626      6.731699
  H      -1.422975     -3.067210      7.971614
  H      -0.566642     -6.383471      9.548991
  H      -1.565734     -4.922202      9.743737
  H       0.164731     -4.875705     10.133822
  H       1.337845     -6.389467      7.829089
  H       1.921426     -4.812305      8.394290
  H       1.509965     -5.045061      6.677491
  H      -0.679732     -6.665722      6.874027
  H      -0.876872     -5.177960      5.959164
  H      -3.210398     -4.216252      8.343724
  H      -3.127638     -3.709314      6.639790
  H      -4.482787     -4.723839      7.200651
  H      -4.148015     -7.101263      7.874564
  H      -2.517922     -7.824395      7.899742
  H      -2.923492     -6.534238      9.036564
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.433988026673
  N      -2.674651     -4.280123      2.890481
  C      -2.312579     -5.130231      1.754368
  C      -2.306024     -6.585148      2.201712
  N      -3.530380     -6.875954      3.004165
  C      -4.720150     -7.087530      2.132656
  C      -6.000285     -6.786124      2.902964
  N      -5.815145     -5.549596      3.649369
  Mo     -3.933016     -5.152506      4.175242
  N      -3.087388     -6.244779      5.616255
  C      -2.522645     -7.520288      5.154114
  C      -3.316598     -8.008046      3.952571
  H      -2.568656     -8.310781      5.925096
  H      -1.450012     -7.432434      4.879735
  H      -4.312413     -8.336759      4.280703
  H      -2.815459     -8.852965      3.444133
  H      -6.823548     -6.715560      2.166348
  H      -6.257581     -7.641137      3.562562
  H      -4.624221     -6.383773      1.295548
  H      -4.718198     -8.117635      1.730801
  H      -1.307423     -4.906277      1.351518
  H      -3.011728     -4.999265      0.902820
  H      -1.443703     -6.752280      2.860876
  H      -2.237413     -7.284234      1.348390
  C      -0.788327      1.315359      1.089007
  C      -1.034533     -0.123047      1.548029
  C      -2.400598     -0.735110      1.167185
  C      -3.547284      0.051677      1.825504
  C      -2.596979     -0.648843     -0.360041
  C      -2.481094     -2.255395      1.502047
  C      -2.110597     -2.901678      2.871401
  C      -0.586505     -2.988248      3.101716
  C      -2.729927     -2.165245      4.057499
  C      -6.003023     -3.066240     -0.180956
  C      -6.382494     -3.891265      1.049455
  C      -7.495498     -3.301082      1.949089
  C      -7.031302     -1.969038      2.560608
  C      -8.754605     -3.022288      1.105897
  C      -7.944903     -4.325130      3.028267
  C      -7.025344     -4.885129      4.156600
  C      -7.892019     -5.876523      4.967162
  C      -6.546254     -3.799624      5.130873
  C       0.500373     -2.469865      8.665988
  C      -0.388815     -3.354908      7.789941
  C      -0.241615     -4.885470      7.981211
  C      -0.569042     -5.289504      9.425606
  C       1.216989     -5.290962      7.692035
  C      -1.099528     -5.645769      6.928484
  C      -2.647596     -5.830937      6.980661
  C      -3.412282     -4.550969      7.316633
  C      -3.067282     -6.895874      8.013771
  H      -1.542628      2.008589      1.491314
  H       0.194813      1.662721      1.438397
  H      -0.799481      1.406724     -0.007421
  H      -0.240171     -0.769077      1.139097
  H      -0.926562     -0.158130      2.642402
  H      -4.513527     -0.422938      1.603077
  H      -3.444782      0.111920      2.915981
  H      -3.588539      1.079626      1.437055
  H      -1.750406     -1.110028     -0.893535
  H      -2.690106      0.393503     -0.697826
  H      -3.513876     -1.178841     -0.659170
  H      -3.526431     -2.553331      1.310480
  H      -1.873247     -2.773515      0.739224
  H      -0.116814     -1.997980      3.168632
  H      -0.082667     -3.534068      2.289872
  H      -0.395518     -3.520781      4.046011
  H      -2.542869     -2.741049      4.977706
  H      -2.282219     -1.172516      4.200752
  H      -3.815820     -2.050367      3.930297
  H      -5.140072     -3.520319     -0.690472
  H      -6.820811     -3.003097     -0.912438
  H      -5.713994     -2.038978      0.086470
  H      -5.491675     -4.049750      1.674646
  H      -6.703582     -4.893735      0.715497
  H      -6.946892     -1.193716      1.785298
  H      -7.751724     -1.606930      3.309756
  H      -6.049838     -2.062148      3.043367
  H      -9.562922     -2.622364      1.736419
  H      -9.123832     -3.943364      0.628123
  H      -8.555710     -2.285789      0.313435
  H      -8.343123     -5.196885      2.480110
  H      -8.820166     -3.886661      3.540835
  H      -7.275980     -6.353832      5.744921
  H      -8.313673     -6.663304      4.325317
  H      -8.731479     -5.358505      5.455928
  H      -7.316216     -3.039070      5.316357
  H      -6.271910     -4.251368      6.093603
  H      -5.661714     -3.276136      4.719552
  H       0.315761     -2.636265      9.737584
  H       1.570220     -2.640264      8.480741
  H       0.298243     -1.408331      8.460896
  H      -0.188685     -3.127780      6.728378
  H      -1.435624     -3.070735      7.965652
  H      -0.553024     -6.383749      9.538749
  H      -1.559032     -4.929438      9.741248
  H       0.172804     -4.873908     10.123226
  H       1.342668     -6.377008      7.812416
  H       1.920692     -4.797386      8.376676
  H       1.503060     -5.030508      6.661539
  H      -0.677758     -6.662343      6.865369
  H      -0.887483     -5.174365      5.953527
  H      -3.213288     -4.225600      8.347710
  H      -3.149972     -3.721851      6.643225
  H      -4.491293     -4.744704      7.218166
  H      -4.135489     -7.123890      7.881126
  H      -2.498426     -7.829638      7.906527
  H      -2.917406     -6.541488      9.041160
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.434025163924
  N      -2.671038     -4.287787      2.903901
  C      -2.305172     -5.135620      1.766108
  C      -2.305921     -6.592463      2.209539
  N      -3.535561     -6.881780      3.005296
  C      -4.723626     -7.085579      2.128782
  C      -6.005270     -6.784502      2.896893
  N      -5.819481     -5.549231      3.644922
  Mo     -3.938384     -5.161088      4.179994
  N      -3.099206     -6.259703      5.619717
  C      -2.537876     -7.535721      5.156290
  C      -3.330275     -8.017462      3.951439
  H      -2.588926     -8.326954      5.925209
  H      -1.464651     -7.451562      4.885169
  H      -4.328848     -8.342563      4.275237
  H      -2.831399     -8.863550      3.442545
  H      -6.827324     -6.713149      2.159417
  H      -6.263627     -7.639782      3.555196
  H      -4.623656     -6.377490      1.295712
  H      -4.722511     -8.113506      1.721433
  H      -1.295910     -4.912437      1.368022
  H      -3.001199     -4.999668      0.910037
  H      -1.447152     -6.764732      2.873465
  H      -2.235090     -7.289233      1.354538
  C      -0.777714      1.304420      1.093925
  C      -1.025315     -0.131617      1.559076
  C      -2.394534     -0.742025      1.184211
  C      -3.538182      0.046582      1.846380
  C      -2.596057     -0.655651     -0.341899
  C      -2.476100     -2.262301      1.518187
  C      -2.107382     -2.908217      2.885527
  C      -0.584580     -2.994468      3.114367
  C      -2.726389     -2.171135      4.072365
  C      -5.990962     -3.059040     -0.174077
  C      -6.374066     -3.882759      1.058126
  C      -7.495395     -3.296666      1.949679
  C      -7.043069     -1.961994      2.561819
  C      -8.749166     -3.025063      1.097345
  C      -7.946190     -4.320462      3.027564
  C      -7.026774     -4.880641      4.154087
  C      -7.894117     -5.868733      4.967136
  C      -6.539342     -3.795378      5.126577
  C       0.473145     -2.447284      8.639682
  C      -0.407475     -3.340635      7.763662
  C      -0.245956     -4.869838      7.956948
  C      -0.557781     -5.275584      9.404257
  C       1.213336     -5.262905      7.657020
  C      -1.105547     -5.639869      6.912174
  C      -2.650848     -5.841645      6.980359
  C      -3.425837     -4.570113      7.323763
  C      -3.047540     -6.911018      8.017872
  H      -1.527025      2.000186      1.497031
  H       0.209075      1.651481      1.435311
  H      -0.794947      1.392258     -0.001518
  H      -0.233080     -0.780292      1.148545
  H      -0.912476     -0.164066      2.654209
  H      -4.507074     -0.426697      1.628930
  H      -3.431098      0.106859      2.936616
  H      -3.579199      1.074718      1.457059
  H      -1.752536     -1.116299     -0.878003
  H      -2.689464      0.385864     -0.678401
  H      -3.513667     -1.185207     -0.638756
  H      -3.519098     -2.561007      1.325384
  H      -1.869440     -2.780094      0.756940
  H      -0.116057     -2.004867      3.179071
  H      -0.081499     -3.542068      2.304545
  H      -0.391301     -3.524778      4.058540
  H      -2.531107     -2.743051      4.994790
  H      -2.285757     -1.174663      4.211403
  H      -3.813613     -2.062243      3.948941
  H      -5.122164     -3.511119     -0.677063
  H      -6.802770     -3.001709     -0.912439
  H      -5.710012     -2.028974      0.092560
  H      -5.487059     -4.035971      1.689715
  H      -6.686771     -4.888184      0.723848
  H      -6.949199     -1.188878      1.784279
  H      -7.774559     -1.598998      3.300377
  H      -6.067986     -2.050554      3.057716
  H      -9.563978     -2.631117      1.721973
  H      -9.107933     -3.947011      0.616044
  H      -8.549080     -2.286855      0.307525
  H      -8.343011     -5.193213      2.479186
  H      -8.822584     -3.882346      3.538420
  H      -7.276840     -6.348258      5.741198
  H      -8.320904     -6.654340      4.326756
  H      -8.729302     -5.348006      5.459575
  H      -7.302010     -3.024545      5.308882
  H      -6.269256     -4.245921      6.090556
  H      -5.648360     -3.281182      4.715381
  H       0.289915     -2.615693      9.711189
  H       1.544435     -2.608118      8.454505
  H       0.261379     -1.387656      8.435198
  H      -0.207796     -3.113125      6.701420
  H      -1.456833     -3.065088      7.937891
  H      -0.528964     -6.368597      9.517261
  H      -1.548058     -4.926571      9.727183
  H       0.184815     -4.852767     10.096728
  H       1.349761     -6.348015      7.779171
  H       1.917381     -4.760483      8.335468
  H       1.488791     -5.002178      6.622900
  H      -0.674878     -6.653434      6.846167
  H      -0.907776     -5.168051      5.933104
  H      -3.211830     -4.235064      8.348784
  H      -3.188174     -3.741746      6.640285
  H      -4.503242     -4.778240      7.247261
  H      -4.110110     -7.159729      7.888441
  H      -2.461313     -7.833077      7.912374
  H      -2.901914     -6.550891      9.043637
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.434109754161
  N      -2.686025     -4.303879      2.881920
  C      -2.331692     -5.152133      1.741639
  C      -2.329175     -6.608095      2.186307
  N      -3.548771     -6.896683      2.997020
  C      -4.744963     -7.105953      2.133073
  C      -6.020345     -6.799247      2.909447
  N      -5.827677     -5.559592      3.648515
  Mo     -3.943005     -5.173067      4.170712
  N      -3.096024     -6.268633      5.608911
  C      -2.530040     -7.541477      5.142649
  C      -3.329694     -8.028804      3.944484
  H      -2.571786     -8.332469      5.912665
  H      -1.459281     -7.452113      4.863784
  H      -4.323679     -8.357577      4.277703
  H      -2.831387     -8.873797      3.433509
  H      -6.847694     -6.731058      2.177114
  H      -6.275016     -7.650578      3.574995
  H      -4.652154     -6.403346      1.294403
  H      -4.747870     -8.136346      1.732133
  H      -1.326011     -4.932179      1.337323
  H      -3.032141     -5.015057      0.891701
  H      -1.463456     -6.779288      2.840450
  H      -2.267596     -7.306177      1.331581
  C      -0.688727      1.269448      1.130252
  C      -0.968847     -0.166732      1.578079
  C      -2.358071     -0.735717      1.212732
  C      -3.471257      0.072335      1.902593
  C      -2.578737     -0.620234     -0.309308
  C      -2.473324     -2.258407      1.525056
  C      -2.092605     -2.937237      2.875304
  C      -0.567742     -3.065119      3.069648
  C      -2.669388     -2.206909      4.086401
  C      -6.025778     -3.070950     -0.184972
  C      -6.400113     -3.895807      1.047568
  C      -7.508379     -3.304823      1.951936
  C      -7.040904     -1.973152      2.561146
  C      -8.770717     -3.024798      1.113560
  C      -7.954370     -4.326211      3.034400
  C      -7.030670     -4.885214      4.159046
  C      -7.897843     -5.866522      4.981019
  C      -6.537033     -3.797002      5.123870
  C       0.368169     -2.380591      8.657023
  C      -0.487126     -3.291251      7.774042
  C      -0.264873     -4.816016      7.936412
  C      -0.542457     -5.259170      9.379885
  C       1.204901     -5.146607      7.610971
  C      -1.109195     -5.597950      6.888450
  C      -2.647349     -5.847712      6.968180
  C      -3.456975     -4.601323      7.326356
  C      -3.002705     -6.936399      8.001845
  H      -1.414756      1.979784      1.552402
  H       0.310032      1.584739      1.465251
  H      -0.715407      1.373442      0.036057
  H      -0.198878     -0.830586      1.149203
  H      -0.844746     -0.217288      2.671214
  H      -4.455073     -0.370727      1.689889
  H      -3.348888      0.112279      2.992087
  H      -3.488460      1.106972      1.530220
  H      -1.754747     -1.094669     -0.865015
  H      -2.649347      0.428795     -0.629085
  H      -3.514546     -1.120772     -0.600530
  H      -3.528938     -2.526424      1.348629
  H      -1.895031     -2.778820      0.741863
  H      -0.072751     -2.088927      3.142915
  H      -0.096964     -3.608099      2.237554
  H      -0.367628     -3.620968      3.998027
  H      -2.472649     -2.799593      4.994300
  H      -2.199747     -1.224728      4.233511
  H      -3.755284     -2.068466      3.986047
  H      -5.165526     -3.526059     -0.698278
  H      -6.846216     -3.007045     -0.913540
  H      -5.735355     -2.043788      0.081486
  H      -5.506460     -4.055575      1.668348
  H      -6.722848     -4.898022      0.714286
  H      -6.953182     -1.199704      1.784690
  H      -7.760705     -1.607856      3.308673
  H      -6.059816     -2.066718      3.044924
  H      -9.578174     -2.629862      1.748740
  H      -9.138700     -3.944295      0.631447
  H      -8.574955     -2.283270      0.326408
  H      -8.357148     -5.198596      2.490467
  H      -8.826393     -3.884659      3.549209
  H      -7.279459     -6.343172      5.756779
  H      -8.328525     -6.654471      4.346364
  H      -8.730470     -5.340590      5.472449
  H      -7.299115     -3.027603      5.308651
  H      -6.259636     -4.244177      6.087676
  H      -5.650087     -3.283229      4.704036
  H       0.202980     -2.575069      9.726930
  H       1.443245     -2.496278      8.458108
  H       0.113087     -1.326446      8.473788
  H      -0.308362     -3.036668      6.715029
  H      -1.544588     -3.060206      7.964062
  H      -0.470210     -6.352848      9.473088
  H      -1.541770     -4.954134      9.722039
  H       0.192696     -4.819881     10.070092
  H       1.385088     -6.227474      7.711050
  H       1.898313     -4.629571      8.289140
  H       1.456087     -4.856306      6.578752
  H      -0.646811     -6.595508      6.802261
  H      -0.936487     -5.104768      5.915948
  H      -3.235499     -4.259066      8.346295
  H      -3.257655     -3.766649      6.638916
  H      -4.528351     -4.842433      7.269396
  H      -4.058762     -7.220212      7.878232
  H      -2.385855     -7.838564      7.885884
  H      -2.862464     -6.576826      9.029190
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.434061998433
  N      -2.693934     -4.341169      2.868478
  C      -2.361929     -5.191314      1.723832
  C      -2.363426     -6.646816      2.169588
  N      -3.572381     -6.926226      2.999601
  C      -4.780985     -7.131905      2.151833
  C      -6.046183     -6.804501      2.936521
  N      -5.833691     -5.561148      3.663720
  Mo     -3.942158     -5.197298      4.173761
  N      -3.095252     -6.297099      5.609653
  C      -2.532520     -7.570431      5.138450
  C      -3.344567     -8.056889      3.947567
  H      -2.570387     -8.362917      5.908616
  H      -1.462771     -7.482801      4.850893
  H      -4.335656     -8.383116      4.292286
  H      -2.853309     -8.904202      3.433172
  H      -6.876912     -6.732813      2.209512
  H      -6.305476     -7.646623      3.610714
  H      -4.690589     -6.438561      1.305393
  H      -4.798683     -8.165675      1.760133
  H      -1.361373     -4.980708      1.308105
  H      -3.070459     -5.048642      0.884363
  H      -1.489266     -6.822574      2.810440
  H      -2.319152     -7.346643      1.315024
  C      -0.749735      1.263912      1.166092
  C      -1.013706     -0.181700      1.595706
  C      -2.405856     -0.753212      1.247383
  C      -3.508540      0.035462      1.974670
  C      -2.659137     -0.611701     -0.267305
  C      -2.506487     -2.281026      1.535329
  C      -2.084242     -2.982584      2.861452
  C      -0.554238     -3.127536      2.997002
  C      -2.610865     -2.266395      4.102411
  C      -5.912304     -3.091512     -0.174913
  C      -6.331012     -3.901659      1.052197
  C      -7.428177     -3.270968      1.942925
  C      -6.921080     -1.953929      2.551748
  C      -8.672721     -2.951047      1.091111
  C      -7.917912     -4.272966      3.025424
  C      -7.021950     -4.855229      4.161375
  C      -7.922274     -5.809572      4.977640
  C      -6.507474     -3.778312      5.128177
  C       0.273790     -2.313971      8.645946
  C      -0.560345     -3.248279      7.765793
  C      -0.285765     -4.766582      7.913352
  C      -0.530459     -5.231263      9.356569
  C       1.190966     -5.042098      7.566151
  C      -1.115818     -5.567410      6.868556
  C      -2.643250     -5.875283      6.966789
  C      -3.496194     -4.663567      7.347357
  C      -2.941512     -6.988540      7.992618
  H      -1.473480      1.963233      1.610463
  H       0.251658      1.580499      1.490598
  H      -0.793375      1.384554      0.074569
  H      -0.247527     -0.834126      1.143217
  H      -0.871264     -0.248397      2.685360
  H      -4.494254     -0.407812      1.771956
  H      -3.365002      0.055006      3.062338
  H      -3.536589      1.076673      1.623014
  H      -1.844224     -1.071952     -0.849215
  H      -2.742081      0.443489     -0.567179
  H      -3.598281     -1.112289     -0.546993
  H      -3.566318     -2.550286      1.384701
  H      -1.950563     -2.785527      0.726811
  H      -0.046259     -2.157164      3.069337
  H      -0.121697     -3.658118      2.135731
  H      -0.325484     -3.706675      3.904232
  H      -2.388830     -2.874183      4.993669
  H      -2.126313     -1.291083      4.247146
  H      -3.698063     -2.117175      4.042428
  H      -5.065360     -3.579015     -0.679422
  H      -6.723067     -2.995159     -0.912058
  H      -5.584732     -2.077931      0.095756
  H      -5.450370     -4.092634      1.683372
  H      -6.685294     -4.891224      0.715536
  H      -6.799870     -1.187060      1.772320
  H      -7.635232     -1.561133      3.291287
  H      -5.947514     -2.078328      3.045291
  H      -9.475770     -2.534076      1.719743
  H      -9.062686     -3.858302      0.601144
  H      -8.445791     -2.212421      0.310365
  H      -8.343729     -5.134138      2.481047
  H      -8.779705     -3.801341      3.529972
  H      -7.325077     -6.297634      5.762351
  H      -8.366505     -6.588885      4.341225
  H      -8.745356     -5.259870      5.456860
  H      -7.254154     -2.994974      5.311006
  H      -6.240627     -4.231396      6.093004
  H      -5.609806     -3.282465      4.710287
  H       0.125680     -2.519577      9.716202
  H       1.349757     -2.391933      8.435272
  H      -0.017882     -1.267846      8.472020
  H      -0.400445     -2.980741      6.706667
  H      -1.622332     -3.054251      7.968041
  H      -0.417964     -6.322907      9.440099
  H      -1.536633     -4.964301      9.713774
  H       0.197004     -4.771695     10.041417
  H       1.411988     -6.116519      7.653595
  H       1.874433     -4.505982      8.239294
  H       1.416997     -4.733004      6.533641
  H      -0.617601     -6.545581      6.761933
  H      -0.976533     -5.055697      5.900782
  H      -3.260734     -4.308275      8.359164
  H      -3.352779     -3.822713      6.652018
  H      -4.557207     -4.949634      7.321981
  H      -3.985160     -7.322526      7.872810
  H      -2.281222     -7.858917      7.864186
  H      -2.812916     -6.630819      9.021702
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.434340761329
  N      -2.675152     -4.345438      2.886030
  C      -2.336930     -5.191145      1.738995
  C      -2.346878     -6.648751      2.178387
  N      -3.564604     -6.927096      2.996395
  C      -4.766876     -7.124386      2.137142
  C      -6.037866     -6.798429      2.913765
  N      -5.828739     -5.557951      3.646659
  Mo     -3.940867     -5.202245      4.174310
  N      -3.110382     -6.309921      5.613559
  C      -2.547481     -7.582423      5.142200
  C      -3.350059     -8.061977      3.942241
  H      -2.593584     -8.376899      5.908096
  H      -1.475974     -7.496227      4.863947
  H      -4.345482     -8.385712      4.276375
  H      -2.857370     -8.909028      3.429146
  H      -6.864354     -6.723736      2.181457
  H      -6.301904     -7.642978      3.583799
  H      -4.667845     -6.426225      1.295355
  H      -4.783455     -8.155840      1.739435
  H      -1.332046     -4.981236      1.330545
  H      -3.040373     -5.042028      0.894290
  H      -1.478765     -6.830380      2.826729
  H      -2.297430     -7.345237      1.321406
  C      -0.704781      1.256219      1.202057
  C      -0.975677     -0.187363      1.631862
  C      -2.359694     -0.762719      1.256110
  C      -3.479753      0.025503      1.957801
  C      -2.580204     -0.626461     -0.264183
  C      -2.463237     -2.290052      1.547529
  C      -2.067926     -2.984541      2.885105
  C      -0.540685     -3.118491      3.054690
  C      -2.623759     -2.265685      4.112181
  C      -5.995596     -3.062433     -0.187599
  C      -6.379570     -3.880546      1.046293
  C      -7.477504     -3.273090      1.951531
  C      -6.990720     -1.947295      2.557653
  C      -8.737198     -2.975988      1.114366
  C      -7.935188     -4.286721      3.036219
  C      -7.017539     -4.861196      4.157904
  C      -7.900158     -5.824439      4.983934
  C      -6.498514     -3.781278      5.119680
  C       0.276613     -2.296238      8.589953
  C      -0.557002     -3.236363      7.716833
  C      -0.291191     -4.753536      7.886180
  C      -0.535858     -5.196527      9.335831
  C       1.183238     -5.040144      7.540448
  C      -1.126834     -5.565845      6.854120
  C      -2.651776     -5.882185      6.967229
  C      -3.511219     -4.676025      7.350838
  C      -2.932517     -6.992890      8.001262
  H      -1.438090      1.955969      1.628769
  H       0.290316      1.575518      1.545016
  H      -0.726944      1.372763      0.109191
  H      -0.198966     -0.839714      1.198035
  H      -0.855696     -0.249963      2.724763
  H      -4.460749     -0.420056      1.736055
  H      -3.359416      0.047335      3.048219
  H      -3.502176      1.066139      1.602952
  H      -1.752352     -1.086581     -0.826201
  H      -2.658250      0.426718     -0.569164
  H      -3.511636     -1.129978     -0.563145
  H      -3.517717     -2.563613      1.374582
  H      -1.888248     -2.796411      0.753328
  H      -0.043255     -2.144501      3.135439
  H      -0.084360     -3.648053      2.206602
  H      -0.326889     -3.692344      3.968658
  H      -2.410187     -2.866035      5.011421
  H      -2.153649     -1.283457      4.258676
  H      -3.711586     -2.128188      4.032128
  H      -5.144388     -3.531348     -0.703276
  H      -6.817362     -2.985528     -0.914089
  H      -5.688002     -2.040495      0.077635
  H      -5.486870     -4.052527      1.665386
  H      -6.717126     -4.878154      0.714670
  H      -6.889078     -1.177943      1.778435
  H      -7.706297     -1.568319      3.302425
  H      -6.012121     -2.053304      3.044135
  H      -9.541860     -2.579202      1.752895
  H      -9.112509     -3.888639      0.624267
  H      -8.533719     -2.228895      0.335115
  H      -8.354926     -5.152554      2.494419
  H      -8.797605     -3.830316      3.553725
  H      -7.289489     -6.309303      5.760040
  H      -8.345284     -6.606614      4.351831
  H      -8.722240     -5.282131      5.474372
  H      -7.247437     -3.000870      5.312627
  H      -6.216016     -4.233023      6.080021
  H      -5.608376     -3.279204      4.690796
  H       0.119044     -2.486123      9.661681
  H       1.353857     -2.384536      8.388804
  H      -0.006913     -1.250774      8.399359
  H      -0.387912     -2.984256      6.655662
  H      -1.619080     -3.033328      7.908212
  H      -0.427119     -6.286732      9.434693
  H      -1.540025     -4.921434      9.689705
  H       0.193670     -4.730268     10.014075
  H       1.400359     -6.114309      7.643130
  H       1.869723     -4.496193      8.204643
  H       1.408105     -4.746909      6.502693
  H      -0.626359     -6.543581      6.750669
  H      -0.997970     -5.061842      5.880389
  H      -3.265998     -4.310840      8.356768
  H      -3.386324     -3.838665      6.647885
  H      -4.569391     -4.972375      7.342092
  H      -3.968954     -7.345592      7.883389
  H      -2.257562     -7.852085      7.880463
  H      -2.811424     -6.624993      9.027929
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.434372069527
  N      -2.682121     -4.349585      2.915080
  C      -2.340785     -5.190601      1.765351
  C      -2.359075     -6.650507      2.198253
  N      -3.583528     -6.926856      3.007398
  C      -4.780951     -7.115594      2.139551
  C      -6.055509     -6.788728      2.909798
  N      -5.846152     -5.551180      3.646862
  Mo     -3.961084     -5.205570      4.190021
  N      -3.142518     -6.321136      5.630057
  C      -2.584560     -7.595039      5.156833
  C      -3.381983     -8.066373      3.950485
  H      -2.637706     -8.392141      5.919290
  H      -1.511476     -7.512367      4.883357
  H      -4.381440     -8.385751      4.277019
  H      -2.890530     -8.914212      3.437604
  H      -6.877323     -6.708743      2.172342
  H      -6.326385     -7.634530      3.575726
  H      -4.674130     -6.413971      1.301483
  H      -4.798834     -8.145261      1.737371
  H      -1.332321     -4.982117      1.362857
  H      -3.040063     -5.034556      0.917481
  H      -1.495692     -6.838423      2.851451
  H      -2.307235     -7.343751      1.338871
  C      -0.681299      1.255922      1.285760
  C      -0.959038     -0.191691      1.696686
  C      -2.347723     -0.753704      1.317329
  C      -3.461293      0.033111      2.030989
  C      -2.570355     -0.599687     -0.200832
  C      -2.460717     -2.283182      1.593335
  C      -2.072269     -2.990190      2.926402
  C      -0.545805     -3.125338      3.101487
  C      -2.631518     -2.283263      4.159332
  C      -5.974928     -3.133255     -0.208555
  C      -6.375316     -3.924120      1.038061
  C      -7.481259     -3.295421      1.919171
  C      -6.998649     -1.958237      2.502879
  C      -8.732521     -3.014260      1.064282
  C      -7.948347     -4.287363      3.019135
  C      -7.034732     -4.848295      4.150134
  C      -7.920199     -5.801747      4.985003
  C      -6.516220     -3.757288      5.099522
  C       0.278654     -2.271872      8.491620
  C      -0.556468     -3.228538      7.638652
  C      -0.277649     -4.741689      7.822203
  C      -0.492389     -5.167911      9.281455
  C       1.190590     -5.025458      7.449308
  C      -1.133013     -5.566753      6.817297
  C      -2.654120     -5.882681      6.970100
  C      -3.502051     -4.671490      7.362276
  C      -2.908213     -6.981179      8.023260
  H      -1.410507      1.953532      1.722508
  H       0.315884      1.565575      1.631479
  H      -0.704314      1.387047      0.194660
  H      -0.187260     -0.842071      1.251198
  H      -0.836061     -0.270651      2.788403
  H      -4.445582     -0.403226      1.806304
  H      -3.338490      0.040151      3.121325
  H      -3.478071      1.078347      1.689226
  H      -1.746893     -1.059827     -0.768862
  H      -2.641544      0.456800     -0.494797
  H      -3.505749     -1.093880     -0.503252
  H      -3.516001     -2.549938      1.415118
  H      -1.886019     -2.785920      0.796347
  H      -0.050868     -2.151334      3.195743
  H      -0.084174     -3.644847      2.249834
  H      -0.335709     -3.708725      4.010425
  H      -2.417529     -2.892153      5.053082
  H      -2.164906     -1.300909      4.315594
  H      -3.719847     -2.148265      4.078864
  H      -5.120050     -3.616049     -0.705525
  H      -6.788640     -3.068536     -0.944806
  H      -5.665817     -2.106829      0.038268
  H      -5.490023     -4.086063      1.670321
  H      -6.712463     -4.927757      0.724016
  H      -6.887344     -1.205350      1.709046
  H      -7.721240     -1.562603      3.232297
  H      -6.025967     -2.055783      3.001771
  H      -9.543364     -2.606390      1.687091
  H      -9.102658     -3.935551      0.587583
  H      -8.521379     -2.281290      0.273109
  H      -8.369829     -5.160521      2.490452
  H      -8.810173     -3.818830      3.527076
  H      -7.312213     -6.277790      5.768810
  H      -8.363073     -6.591287      4.360675
  H      -8.744060     -5.253517      5.466290
  H      -7.266353     -2.976112      5.285533
  H      -6.230178     -4.197921      6.063723
  H      -5.628360     -3.257842      4.662887
  H       0.132195     -2.448436      9.567251
  H       1.354496     -2.355742      8.281701
  H      -0.013682     -1.230917      8.289752
  H      -0.400539     -2.988120      6.572748
  H      -1.618664     -3.031618      7.838342
  H      -0.373694     -6.255745      9.392315
  H      -1.491966     -4.895762      9.649240
  H       0.245420     -4.687741      9.940911
  H       1.416268     -6.096967      7.560362
  H       1.887810     -4.469191      8.091850
  H       1.391133     -4.743877      6.403430
  H      -0.634330     -6.544781      6.709733
  H      -1.029707     -5.070743      5.836485
  H      -3.225213     -4.290130      8.354644
  H      -3.399499     -3.845093      6.642089
  H      -4.560028     -4.968556      7.391239
  H      -3.942836     -7.343917      7.928324
  H      -2.228189     -7.835835      7.903647
  H      -2.773398     -6.597217      9.042371
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.434416752442
  N      -2.669370     -4.370363      2.913008
  C      -2.323534     -5.215409      1.767767
  C      -2.347982     -6.673920      2.204933
  N      -3.577774     -6.943516      3.008437
  C      -4.771451     -7.129542      2.134839
  C      -6.048485     -6.797112      2.898624
  N      -5.839505     -5.558986      3.634765
  Mo     -3.955730     -5.218446      4.185384
  N      -3.146358     -6.333214      5.631449
  C      -2.591751     -7.610841      5.164295
  C      -3.385520     -8.081606      3.955267
  H      -2.652453     -8.406238      5.928542
  H      -1.516871     -7.533407      4.895521
  H      -4.388007     -8.395896      4.277723
  H      -2.895084     -8.932847      3.447002
  H      -6.866946     -6.716635      2.157759
  H      -6.324092     -7.640978      3.564839
  H      -4.658154     -6.430245      1.295835
  H      -4.791114     -8.160046      1.734963
  H      -1.312318     -5.010127      1.369906
  H      -3.018250     -5.060367      0.915965
  H      -1.488597     -6.862304      2.863254
  H      -2.293897     -7.370142      1.348139
  C      -0.684166      1.238076      1.279498
  C      -0.957075     -0.210209      1.691843
  C      -2.339764     -0.780481      1.303275
  C      -3.463076      0.002765      2.005353
  C      -2.551464     -0.633434     -0.216964
  C      -2.447571     -2.309391      1.583861
  C      -2.061749     -3.010410      2.920780
  C      -0.535496     -3.144087      3.098949
  C      -2.623278     -2.300307      4.151018
  C      -5.966522     -3.030810     -0.170231
  C      -6.364095     -3.857201      1.054108
  C      -7.483536     -3.264634      1.943434
  C      -7.023327     -1.934098      2.559045
  C      -8.734037     -2.982106      1.088133
  C      -7.942944     -4.285998      3.020001
  C      -7.028478     -4.861139      4.143853
  C      -7.913650     -5.825090      4.966765
  C      -6.511954     -3.781153      5.106680
  C       0.234184     -2.242803      8.480861
  C      -0.585590     -3.210763      7.625720
  C      -0.289324     -4.720617      7.811320
  C      -0.496108     -5.147175      9.271671
  C       1.180830     -4.988316      7.434433
  C      -1.139236     -5.554565      6.809040
  C      -2.656160     -5.888220      6.968777
  C      -3.516005     -4.686215      7.363370
  C      -2.891747     -6.988253      8.023931
  H      -1.422017      1.932291      1.706670
  H       0.307358      1.554889      1.634384
  H      -0.696931      1.365813      0.188118
  H      -0.178158     -0.857340      1.253690
  H      -0.842504     -0.286380      2.784834
  H      -4.443168     -0.439096      1.773436
  H      -3.349513      0.013181      3.096627
  H      -3.482554      1.047000      1.660757
  H      -1.721679     -1.092692     -0.776468
  H      -2.624972      0.421465     -0.516155
  H      -3.482349     -1.133229     -0.524355
  H      -3.500837     -2.581192      1.402059
  H      -1.867479     -2.812972      0.791554
  H      -0.042208     -2.169316      3.194554
  H      -0.071286     -3.663036      2.247902
  H      -0.327263     -3.727435      4.008362
  H      -2.410224     -2.907375      5.045805
  H      -2.157619     -1.317353      4.306017
  H      -3.711598     -2.166563      4.068783
  H      -5.104790     -3.491892     -0.676138
  H      -6.778212     -2.955400     -0.907814
  H      -5.668464     -2.008084      0.104027
  H      -5.480488     -4.022855      1.687786
  H      -6.686764     -4.856845      0.713893
  H      -6.918328     -1.162444      1.782301
  H      -7.755510     -1.564655      3.292997
  H      -6.052442     -2.029185      3.061571
  H      -9.554385     -2.601433      1.715672
  H      -9.087659     -3.897260      0.587870
  H      -8.529748     -2.227528      0.315458
  H      -8.354973     -5.151832      2.472118
  H      -8.810419     -3.836203      3.535333
  H      -7.306345     -6.308584      5.746486
  H      -8.353911     -6.608483      4.332879
  H      -8.739280     -5.283512      5.452290
  H      -7.265994     -3.007373      5.306879
  H      -6.219036     -4.233967      6.063424
  H      -5.629319     -3.270571      4.673460
  H       0.083941     -2.418071      9.556216
  H       1.311903     -2.315122      8.276823
  H      -0.068569     -1.205663      8.274676
  H      -0.428241     -2.969796      6.559999
  H      -1.651059     -3.026941      7.820735
  H      -0.363148     -6.233145      9.384449
  H      -1.498684     -4.887282      9.639938
  H       0.236155     -4.656179      9.929382
  H       1.419966     -6.056778      7.546581
  H       1.873627     -4.422286      8.073271
  H       1.373939     -4.706281      6.387278
  H      -0.629947     -6.526301      6.695944
  H      -1.047716     -5.054673      5.829235
  H      -3.234416     -4.295634      8.351024
  H      -3.430700     -3.862901      6.637139
  H      -4.570015     -4.996770      7.403864
  H      -3.920661     -7.367477      7.931531
  H      -2.198314     -7.832165      7.905387
  H      -2.761902     -6.599544      9.041802
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.434448348328
  N      -2.662884     -4.357898      2.904128
  C      -2.317817     -5.204684      1.760273
  C      -2.342883     -6.662641      2.198746
  N      -3.571703     -6.930076      3.004370
  C      -4.768074     -7.113739      2.134098
  C      -6.042067     -6.781524      2.903146
  N      -5.829892     -5.544624      3.640467
  Mo     -3.943264     -5.204792      4.183126
  N      -3.129585     -6.322593      5.625027
  C      -2.581005     -7.602545      5.157028
  C      -3.379278     -8.069411      3.949558
  H      -2.644888     -8.398291      5.921335
  H      -1.505944     -7.529927      4.887111
  H      -4.381822     -8.381292      4.274203
  H      -2.892355     -8.921633      3.439433
  H      -6.862824     -6.699071      2.165379
  H      -6.316207     -7.626235      3.568490
  H      -4.657025     -6.413402      1.295798
  H      -4.790287     -8.143770      1.733092
  H      -1.307120     -4.999706      1.361104
  H      -3.013337     -5.050935      0.909219
  H      -1.482742     -6.851522      2.855747
  H      -2.291138     -7.359599      1.342439
  C      -0.716648      1.256686      1.250271
  C      -0.979437     -0.191896      1.667975
  C      -2.353154     -0.777183      1.271008
  C      -3.489679     -0.000839      1.958983
  C      -2.553316     -0.641469     -0.251651
  C      -2.449527     -2.305227      1.560348
  C      -2.064208     -2.994218      2.903371
  C      -0.537634     -3.120264      3.086600
  C      -2.633029     -2.276521      4.125887
  C      -5.989506     -3.059322     -0.191044
  C      -6.379284     -3.874135      1.043395
  C      -7.483904     -3.266456      1.941325
  C      -7.008065     -1.933263      2.539162
  C      -8.742443     -2.983524      1.098476
  C      -7.938008     -4.275954      3.031743
  C      -7.017149     -4.846727      4.153340
  C      -7.897448     -5.808638      4.983548
  C      -6.497585     -3.763739      5.110686
  C       0.262561     -2.280875      8.560067
  C      -0.558944     -3.227994      7.683252
  C      -0.282526     -4.743904      7.852007
  C      -0.507475     -5.186609      9.304823
  C       1.188254     -5.022552      7.486361
  C      -1.129674     -5.556933      6.829513
  C      -2.649899     -5.888225      6.969871
  C      -3.513195     -4.689246      7.366395
  C      -2.898146     -6.998629      8.010518
  H      -1.465417      1.945808      1.666595
  H       0.268261      1.584947      1.613257
  H      -0.720377      1.378258      0.158046
  H      -0.191094     -0.834015      1.239699
  H      -0.873458     -0.261431      2.762053
  H      -4.463043     -0.454620      1.721710
  H      -3.385113      0.017601      3.051011
  H      -3.517647      1.041014      1.607889
  H      -1.714813     -1.097287     -0.801042
  H      -2.633542      0.411029     -0.558348
  H      -3.477175     -1.151358     -0.563361
  H      -3.499803     -2.586231      1.375895
  H      -1.861590     -2.809445      0.774695
  H      -0.048650     -2.142966      3.179858
  H      -0.068564     -3.640791      2.238956
  H      -0.330726     -3.698618      3.999376
  H      -2.424362     -2.877883      5.024778
  H      -2.168894     -1.292430      4.277806
  H      -3.720967     -2.144590      4.037041
  H      -5.138921     -3.531785     -0.705150
  H      -6.810243     -2.980408     -0.918422
  H      -5.677648     -2.038128      0.072778
  H      -5.489912     -4.042953      1.668058
  H      -6.714276     -4.873237      0.714035
  H      -6.911788     -1.168281      1.754383
  H      -7.727222     -1.554479      3.281476
  H      -6.029838     -2.029260      3.027472
  H      -9.552521     -2.590944      1.732097
  H      -9.108690     -3.901052      0.611798
  H      -8.542740     -2.238472      0.315498
  H      -8.358892     -5.144186      2.494541
  H      -8.798758     -3.818003      3.551109
  H      -7.286189     -6.288612      5.762206
  H      -8.339913     -6.594665      4.354409
  H      -8.721292     -5.266251      5.470840
  H      -7.254684     -2.994761      5.317673
  H      -6.194036     -4.215159      6.065160
  H      -5.621959     -3.249086      4.669747
  H       0.096731     -2.466477      9.631397
  H       1.341612     -2.365050      8.368407
  H      -0.023765     -1.237465      8.362389
  H      -0.386758     -2.975224      6.622496
  H      -1.623887     -3.034333      7.869086
  H      -0.387294     -6.275248      9.405254
  H      -1.510714     -4.920267      9.666516
  H       0.223632     -4.711484      9.975280
  H       1.415537     -6.094615      7.588349
  H       1.880764     -4.471115      8.138157
  H       1.394265     -4.730535      6.444403
  H      -0.623356     -6.528828      6.705206
  H      -1.027156     -5.042028      5.858768
  H      -3.243384     -4.309148      8.361155
  H      -3.417748     -3.859722      6.649004
  H      -4.568096     -4.998923      7.390454
  H      -3.928133     -7.372221      7.906058
  H      -2.207400     -7.844395      7.888118
  H      -2.774638     -6.621899      9.033416
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.434479162379
  N      -2.668019     -4.362342      2.909922
  C      -2.321787     -5.207781      1.765530
  C      -2.348163     -6.666089      2.202964
  N      -3.577874     -6.933845      3.006982
  C      -4.773083     -7.116407      2.134892
  C      -6.048092     -6.784256      2.902259
  N      -5.836482     -5.547515      3.639865
  Mo     -3.950630     -5.209335      4.186235
  N      -3.139497     -6.328207      5.629092
  C      -2.590822     -7.608080      5.161089
  C      -3.387081     -8.073788      3.951782
  H      -2.656484     -8.404211      5.924498
  H      -1.515291     -7.535860      4.893036
  H      -4.390136     -8.385723      4.274510
  H      -2.899486     -8.925779      3.441953
  H      -6.867828     -6.701391      2.163209
  H      -6.323534     -7.629156      3.567039
  H      -4.660594     -6.415243      1.297439
  H      -4.795143     -8.146073      1.732937
  H      -1.310453     -5.003065      1.368570
  H      -3.015571     -5.052819      0.913460
  H      -1.489113     -6.855676      2.861075
  H      -2.295450     -7.362526      1.346315
  C      -0.693106      1.247455      1.273460
  C      -0.964364     -0.201550      1.684116
  C      -2.345858     -0.773146      1.294512
  C      -3.470576      0.008295      1.995927
  C      -2.556393     -0.626715     -0.225825
  C      -2.452441     -2.302053      1.576243
  C      -2.065529     -3.000180      2.914471
  C      -0.538485     -3.130865      3.093092
  C      -2.629319     -2.287976      4.142471
  C      -5.978460     -3.070401     -0.190099
  C      -6.375561     -3.883188      1.043095
  C      -7.484686     -3.273477      1.934042
  C      -7.012207     -1.938294      2.530556
  C      -8.739875     -2.993917      1.084885
  C      -7.942649     -4.280125      3.025256
  C      -7.024297     -4.848599      4.149972
  C      -7.906237     -5.808612      4.980956
  C      -6.506220     -3.763358      5.105239
  C       0.254065     -2.261924      8.522941
  C      -0.566518     -3.216402      7.653539
  C      -0.283735     -4.730310      7.828854
  C      -0.496645     -5.165274      9.285741
  C       1.185309     -5.005562      7.453764
  C      -1.135660     -5.550765      6.816351
  C      -2.652844     -5.889541      6.970107
  C      -3.518437     -4.693063      7.369539
  C      -2.887897     -6.998303      8.015894
  H      -1.433095      1.940107      1.700010
  H       0.297173      1.565302      1.630893
  H      -0.704328      1.375898      0.181872
  H      -0.184852     -0.847294      1.245405
  H      -0.850157     -0.279039      2.776687
  H      -4.449273     -0.436304      1.763674
  H      -3.357355      0.019265      3.087202
  H      -3.492945      1.052418      1.651329
  H      -1.725837     -1.086361     -0.784210
  H      -2.630058      0.428213     -0.525845
  H      -3.486895     -1.126981     -0.533429
  H      -3.505986     -2.574277      1.395409
  H      -1.871662     -2.806605      0.785099
  H      -0.047324     -2.155249      3.193110
  H      -0.072427     -3.645282      2.240278
  H      -0.330553     -3.716879      4.000797
  H      -2.420208     -2.895316      5.037457
  H      -2.162331     -1.305947      4.298934
  H      -3.717102     -2.152840      4.056908
  H      -5.126442     -3.544980     -0.699630
  H      -6.795668     -2.990733     -0.921268
  H      -5.665724     -2.049532      0.074047
  H      -5.489712     -4.051773      1.672833
  H      -6.709536     -4.882587      0.713406
  H      -6.915003     -1.174845      1.744730
  H      -7.733776     -1.559120      3.270052
  H      -6.035148     -2.031719      3.021804
  H      -9.553245     -2.600449      1.713832
  H      -9.103177     -3.913164      0.598886
  H      -8.537367     -2.250655      0.300989
  H      -8.362453     -5.149398      2.489012
  H      -8.804417     -3.820588      3.541439
  H      -7.296544     -6.286558      5.762257
  H      -8.347020     -6.596349      4.352853
  H      -8.731437     -5.265191      5.465010
  H      -7.265440     -2.996786      5.312894
  H      -6.199738     -4.213179      6.059572
  H      -5.632914     -3.246699      4.662452
  H       0.090168     -2.440863      9.595650
  H       1.333159     -2.345029      8.330348
  H      -0.034885     -1.220461      8.318757
  H      -0.398546     -2.968543      6.591072
  H      -1.631735     -3.026006      7.841413
  H      -0.371893     -6.252946      9.391954
  H      -1.498318     -4.900100      9.653064
  H       0.237573     -4.683468      9.947949
  H       1.417921     -6.075923      7.560973
  H       1.880645     -4.446905      8.096328
  H       1.381814     -4.719573      6.408375
  H      -0.625586     -6.520270      6.689060
  H      -1.044699     -5.037358      5.843734
  H      -3.240760     -4.306489      8.359485
  H      -3.434063     -3.866955      6.646686
  H      -4.571467     -5.007661      7.405364
  H      -3.915428     -7.380647      7.917523
  H      -2.190803     -7.839011      7.893961
  H      -2.763379     -6.616571      9.036883
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.434474449934
  N      -2.669771     -4.359824      2.919715
  C      -2.316022     -5.205663      1.777960
  C      -2.344715     -6.663850      2.216452
  N      -3.578898     -6.931532      3.013615
  C      -4.769753     -7.113008      2.135522
  C      -6.048008     -6.782768      2.898119
  N      -5.840372     -5.546824      3.638099
  Mo     -3.956290     -5.207239      4.191166
  N      -3.148458     -6.325636      5.636681
  C      -2.602531     -7.607874      5.171725
  C      -3.394353     -8.071954      3.959006
  H      -2.674054     -8.403273      5.935194
  H      -1.525546     -7.539295      4.908225
  H      -4.399417     -8.382251      4.277066
  H      -2.905870     -8.924775      3.451350
  H      -6.864907     -6.699588      2.155966
  H      -6.325624     -7.628843      3.560490
  H      -4.653720     -6.410240      1.299953
  H      -4.789801     -8.142054      1.731840
  H      -1.302257     -5.000432      1.387197
  H      -3.004708     -5.051829      0.921323
  H      -1.489574     -6.852955      2.879835
  H      -2.286966     -7.360829      1.360610
  C      -0.698211      1.251718      1.280545
  C      -0.967890     -0.196902      1.693705
  C      -2.346299     -0.772413      1.299132
  C      -3.476154      0.008708      1.992620
  C      -2.549342     -0.630605     -0.222607
  C      -2.451659     -2.301031      1.584067
  C      -2.072214     -2.995495      2.926286
  C      -0.545870     -3.120717      3.117666
  C      -2.648392     -2.284280      4.149278
  C      -5.968519     -3.066127     -0.186709
  C      -6.370740     -3.881505      1.043120
  C      -7.488782     -3.277416      1.926810
  C      -7.027343     -1.939240      2.525294
  C      -8.740443     -3.005794      1.070082
  C      -7.947693     -4.285752      3.016058
  C      -7.031691     -4.850949      4.144422
  C      -7.913555     -5.813350      4.972714
  C      -6.520864     -3.763336      5.100599
  C       0.273492     -2.274045      8.509072
  C      -0.549061     -3.226754      7.639748
  C      -0.271290     -4.741521      7.816187
  C      -0.479217     -5.172511      9.274890
  C       1.194166     -5.025203      7.433208
  C      -1.134173     -5.557015      6.809431
  C      -2.652524     -5.882165      6.973055
  C      -3.502727     -4.673088      7.367130
  C      -2.892283     -6.979777      8.029131
  H      -1.442682      1.943419      1.700646
  H       0.288932      1.573335      1.643009
  H      -0.703435      1.376918      0.188664
  H      -0.184966     -0.841992      1.259892
  H      -0.858324     -0.271631      2.786899
  H      -4.452506     -0.439523      1.757631
  H      -3.367835      0.023913      3.084319
  H      -3.500308      1.051567      1.644304
  H      -1.715379     -1.090964     -0.775223
  H      -2.622810      0.423277     -0.526052
  H      -3.477661     -1.132931     -0.533494
  H      -3.503564     -2.575454      1.397085
  H      -1.864746     -2.806600      0.798218
  H      -0.059371     -2.143499      3.225414
  H      -0.070027     -3.630597      2.267542
  H      -0.344207     -3.708203      4.025876
  H      -2.447142     -2.892338      5.045964
  H      -2.184117     -1.301933      4.311091
  H      -3.735511     -2.150536      4.053491
  H      -5.112485     -3.538047     -0.692102
  H      -6.781750     -2.987282     -0.922291
  H      -5.659391     -2.044900      0.080381
  H      -5.488827     -4.046609      1.679220
  H      -6.698150     -4.882179      0.710487
  H      -6.934420     -1.174404      1.740241
  H      -7.753057     -1.566078      3.263913
  H      -6.050628     -2.026095      3.018372
  H      -9.559343     -2.615208      1.693447
  H      -9.096462     -3.927788      0.584141
  H      -8.537644     -2.263392      0.285284
  H      -8.362260     -5.156577      2.478234
  H      -8.813027     -3.829213      3.528985
  H      -7.305318     -6.288393      5.756947
  H      -8.348825     -6.603304      4.343559
  H      -8.742778     -5.272581      5.452865
  H      -7.286681     -3.004142      5.311223
  H      -6.209634     -4.212851      6.053620
  H      -5.652555     -3.239114      4.658082
  H       0.104981     -2.448549      9.581788
  H       1.352768     -2.363740      8.320556
  H      -0.008914     -1.231663      8.300440
  H      -0.379965     -2.980464      6.577031
  H      -1.614337     -3.033501      7.826869
  H      -0.359286     -6.260492      9.382978
  H      -1.477976     -4.901541      9.646053
  H       0.260363     -4.692633      9.932478
  H       1.422692     -6.096106      7.543264
  H       1.896216     -4.467147      8.068975
  H       1.385257     -4.744468      6.385428
  H      -0.632687     -6.530597      6.679243
  H      -1.045517     -5.044754      5.835952
  H      -3.214792     -4.280605      8.352122
  H      -3.412598     -3.854931      6.635635
  H      -4.559101     -4.975504      7.411055
  H      -3.923058     -7.354763      7.938014
  H      -2.202373     -7.826996      7.913027
  H      -2.761386     -6.589786      9.046247
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.434493966977
  N      -2.665127     -4.367435      2.916123
  C      -2.316309     -5.213280      1.772924
  C      -2.348465     -6.671537      2.210952
  N      -3.581240     -6.936082      3.011388
  C      -4.774950     -7.114244      2.136333
  C      -6.050603     -6.779353      2.901472
  N      -5.837613     -5.543057      3.639351
  Mo     -3.951491     -5.211051      4.189976
  N      -3.145420     -6.332782      5.634227
  C      -2.601996     -7.615486      5.167983
  C      -3.396620     -8.077182      3.956017
  H      -2.674983     -8.411222      5.931017
  H      -1.525061     -7.549242      4.903752
  H      -4.401632     -8.385931      4.275691
  H      -2.910598     -8.930692      3.447146
  H      -6.868807     -6.694785      2.160984
  H      -6.329288     -7.623773      3.565466
  H      -4.658715     -6.412126      1.300245
  H      -4.799179     -8.143334      1.733020
  H      -1.302734     -5.011049      1.380593
  H      -3.005969     -5.056783      0.917716
  H      -1.492304     -6.863313      2.872244
  H      -2.294772     -7.368474      1.354777
  C      -0.695908      1.247139      1.286361
  C      -0.965388     -0.202221      1.697146
  C      -2.344694     -0.776586      1.304039
  C      -3.472860      0.002543      2.002552
  C      -2.551510     -0.630298     -0.216782
  C      -2.449382     -2.306007      1.584680
  C      -2.063545     -3.004783      2.922674
  C      -0.536332     -3.134637      3.104095
  C      -2.630554     -2.295155      4.150725
  C      -5.976739     -3.072291     -0.196235
  C      -6.375378     -3.883457      1.037468
  C      -7.485346     -3.272492      1.926430
  C      -7.014625     -1.934756      2.518803
  C      -8.740736     -2.997405      1.076201
  C      -7.943075     -4.275968      3.020776
  C      -7.025065     -4.841965      4.147256
  C      -7.907591     -5.799245      4.980625
  C      -6.507338     -3.754090      5.099387
  C       0.240645     -2.258855      8.522348
  C      -0.570781     -3.214157      7.645474
  C      -0.279473     -4.727421      7.813949
  C      -0.480421     -5.167561      9.270884
  C       1.187731     -4.995481      7.426379
  C      -1.136924     -5.545274      6.804417
  C      -2.650541     -5.890725      6.971471
  C      -3.515019     -4.694742      7.375128
  C      -2.872641     -6.997604      8.021727
  H      -1.439673      1.938242      1.708686
  H       0.291817      1.567842      1.648185
  H      -0.702471      1.374368      0.194715
  H      -0.183416     -0.846702      1.260756
  H      -0.854062     -0.279110      2.790034
  H      -4.449854     -0.445329      1.769157
  H      -3.361558      0.015087      3.093984
  H      -3.498106      1.046249      1.656912
  H      -1.719049     -1.089268     -0.772836
  H      -2.625428      0.424504     -0.517019
  H      -3.480723     -1.131460     -0.526768
  H      -3.502358     -2.579203      1.402092
  H      -1.866822     -2.809588      0.794388
  H      -0.046853     -2.159387      3.215146
  H      -0.066879     -3.640102      2.247923
  H      -0.330641     -3.728605      4.007097
  H      -2.425993     -2.906195      5.044596
  H      -2.162452     -1.314598      4.312592
  H      -3.717768     -2.157934      4.061532
  H      -5.127212     -3.550206     -0.706879
  H      -6.794582     -2.989415     -0.926352
  H      -5.659443     -2.052700      0.067181
  H      -5.490532     -4.051683      1.668620
  H      -6.709488     -4.883093      0.708507
  H      -6.925153     -1.171765      1.731562
  H      -7.733263     -1.557756      3.262289
  H      -6.034331     -2.023758      3.004503
  H      -9.554641     -2.602416      1.703524
  H      -9.103131     -3.918925      0.593882
  H      -8.539376     -2.257143      0.289170
  H      -8.363816     -5.146526      2.487356
  H      -8.804257     -3.814341      3.536020
  H      -7.298658     -6.274124      5.764328
  H      -8.347128     -6.589494      4.354775
  H      -8.733677     -5.254541      5.461611
  H      -7.271747     -2.994790      5.314934
  H      -6.189961     -4.203570      6.050541
  H      -5.641606     -3.230629      4.651298
  H       0.068392     -2.438776      9.593531
  H       1.321468     -2.339869      8.338589
  H      -0.048407     -1.217758      8.316472
  H      -0.400923     -2.960461      6.584607
  H      -1.638245     -3.031769      7.830461
  H      -0.350275     -6.254901      9.373426
  H      -1.480882     -4.907536      9.645454
  H       0.256129     -4.684132      9.929231
  H       1.427218     -6.064471      7.532216
  H       1.885972     -4.432505      8.062055
  H       1.373135     -4.709287      6.378997
  H      -0.624220     -6.511562      6.663664
  H      -1.058872     -5.023956      5.834853
  H      -3.225976     -4.300896      8.359047
  H      -3.441168     -3.873611      6.645105
  H      -4.566786     -5.011501      7.425152
  H      -3.897347     -7.388875      7.928878
  H      -2.168925     -7.832900      7.901085
  H      -2.748126     -6.610735      9.040843
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.434496977231
  N      -2.668322     -4.362652      2.909347
  C      -2.317951     -5.208925      1.767046
  C      -2.346848     -6.666722      2.206390
  N      -3.578365     -6.933218      3.007889
  C      -4.772622     -7.113476      2.134118
  C      -6.047928     -6.781440      2.901016
  N      -5.836818     -5.545312      3.639930
  Mo     -3.949994     -5.208484      4.186319
  N      -3.138926     -6.328543      5.629146
  C      -2.594532     -7.610781      5.162955
  C      -3.390238     -8.073920      3.952220
  H      -2.666092     -8.406235      5.926589
  H      -1.517929     -7.543683      4.897821
  H      -4.394194     -8.384533      4.273339
  H      -2.903398     -8.926541      3.442677
  H      -6.867288     -6.697984      2.161657
  H      -6.324160     -7.627033      3.564611
  H      -4.658735     -6.410723      1.298216
  H      -4.795334     -8.142446      1.730416
  H      -1.304766     -5.004980      1.374501
  H      -3.007886     -5.054813      0.911751
  H      -1.489901     -6.856234      2.867239
  H      -2.292319     -7.364206      1.350701
  C      -0.683476      1.239738      1.265170
  C      -0.959660     -0.207639      1.678397
  C      -2.343046     -0.775137      1.289764
  C      -3.465079      0.010985      1.990146
  C      -2.553324     -0.630897     -0.230856
  C      -2.454183     -2.303199      1.574164
  C      -2.069278     -2.998870      2.913846
  C      -0.542142     -3.126640      3.096769
  C      -2.638462     -2.286488      4.139323
  C      -5.975009     -3.062590     -0.183600
  C      -6.375363     -3.879190      1.045826
  C      -7.488000     -3.273289      1.934955
  C      -7.020398     -1.936826      2.532854
  C      -8.743030     -2.997848      1.084270
  C      -7.944844     -4.281291      3.025352
  C      -7.025989     -4.848738      4.150269
  C      -7.906262     -5.810657      4.980768
  C      -6.511588     -3.762316      5.105624
  C       0.245122     -2.263755      8.543750
  C      -0.565523     -3.213303      7.659978
  C      -0.281284     -4.728257      7.826378
  C      -0.489772     -5.170140      9.281675
  C       1.186740     -5.000766      7.445291
  C      -1.136043     -5.541901      6.810674
  C      -2.650310     -5.889542      6.969667
  C      -3.518693     -4.696473      7.373422
  C      -2.877051     -7.000904      8.014029
  H      -1.422648      1.935303      1.688475
  H       0.306771      1.555597      1.624389
  H      -0.691979      1.365661      0.173272
  H      -0.182434     -0.856889      1.240745
  H      -0.845680     -0.283853      2.771078
  H      -4.444914     -0.432635      1.760830
  H      -3.350084      0.025466      3.081227
  H      -3.486455      1.054027      1.642307
  H      -1.724723     -1.095277     -0.788288
  H      -2.622713      0.423721     -0.532975
  H      -3.486022     -1.127866     -0.537252
  H      -3.508554     -2.572591      1.393516
  H      -1.874088     -2.811123      0.784674
  H      -0.053940     -2.150670      3.208355
  H      -0.071128     -3.631576      2.241049
  H      -0.336948     -3.720148      4.000220
  H      -2.436460     -2.895777      5.034807
  H      -2.169698     -1.306052      4.300394
  H      -3.725281     -2.148417      4.047620
  H      -5.124595     -3.538081     -0.694965
  H      -6.791750     -2.976825     -0.914588
  H      -5.658322     -2.044043      0.084677
  H      -5.491639     -4.048612      1.678368
  H      -6.707374     -4.877943      0.712192
  H      -6.934626     -1.169898      1.749157
  H      -7.738874     -1.565572      3.279274
  H      -6.039049     -2.025268      3.016559
  H      -9.557985     -2.605137      1.711743
  H      -9.103988     -3.918889      0.599780
  H      -8.542131     -2.255781      0.298755
  H      -8.363515     -5.150872      2.488797
  H      -8.807163     -3.823012      3.541675
  H      -7.296171     -6.286287      5.763195
  H      -8.343786     -6.600187      4.352654
  H      -8.733829     -5.269447      5.463282
  H      -7.279442     -3.007785      5.325585
  H      -6.191296     -4.214532      6.054614
  H      -5.648717     -3.233494      4.658908
  H       0.064250     -2.443998      9.613449
  H       1.326771     -2.350854      8.367622
  H      -0.036352     -1.220734      8.337095
  H      -0.389114     -2.957586      6.600709
  H      -1.632955     -3.026942      7.839866
  H      -0.365439     -6.258307      9.382840
  H      -1.490209     -4.905653      9.652988
  H       0.246779     -4.691278      9.943387
  H       1.422195     -6.070557      7.552021
  H       1.884102     -4.440296      8.084165
  H       1.377869     -4.715087      6.398816
  H      -0.622342     -6.507362      6.667912
  H      -1.053856     -5.016911      5.843478
  H      -3.237561     -4.308406      8.361784
  H      -3.439543     -3.871340      6.648781
  H      -4.570760     -5.014013      7.413297
  H      -3.901552     -7.391334      7.914932
  H      -2.173226     -7.836117      7.892575
  H      -2.756835     -6.618913      9.035461
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.434505377064
  N      -2.666994     -4.364581      2.913681
  C      -2.315042     -5.211034      1.771974
  C      -2.346588     -6.668920      2.211245
  N      -3.579815     -6.934222      3.010601
  C      -4.773036     -7.112555      2.135010
  C      -6.048997     -6.779397      2.900329
  N      -5.837637     -5.543487      3.639552
  Mo     -3.951028     -5.209360      4.188660
  N      -3.142805     -6.330502      5.632457
  C      -2.600145     -7.613713      5.166906
  C      -3.394746     -8.075419      3.954914
  H      -2.674307     -8.409031      5.930323
  H      -1.523003     -7.548667      4.903369
  H      -4.399608     -8.384738      4.274476
  H      -2.908374     -8.928618      3.445874
  H      -6.867370     -6.695259      2.159962
  H      -6.326800     -7.624780      3.563526
  H      -4.657125     -6.409368      1.299752
  H      -4.796403     -8.141244      1.730621
  H      -1.300694     -5.008157      1.381774
  H      -3.002912     -5.056072      0.915074
  H      -1.491085     -6.859469      2.873730
  H      -2.291259     -7.366420      1.355621
  C      -0.689253      1.243100      1.274434
  C      -0.962480     -0.204590      1.688479
  C      -2.342582     -0.776858      1.295168
  C      -3.469645      0.006200      1.990952
  C      -2.547731     -0.633703     -0.226230
  C      -2.450372     -2.305320      1.579391
  C      -2.067660     -3.000925      2.919713
  C      -0.540930     -3.128856      3.106031
  C      -2.639899     -2.289433      4.144357
  C      -5.975745     -3.063761     -0.188130
  C      -6.375832     -3.879337      1.042138
  C      -7.488491     -3.272771      1.930665
  C      -7.021500     -1.935073      2.526350
  C      -8.743666     -2.999091      1.079673
  C      -7.945137     -4.279352      3.022541
  C      -7.026684     -4.845613      4.148404
  C      -7.907607     -5.806044      4.979890
  C      -6.512068     -3.758178      5.102517
  C       0.244554     -2.263428      8.537076
  C      -0.564961     -3.213646      7.653027
  C      -0.278406     -4.728308      7.818314
  C      -0.481045     -5.170418      9.274371
  C       1.188337     -4.999517      7.431388
  C      -1.136754     -5.541871      6.805711
  C      -2.650061     -5.889794      6.970962
  C      -3.516419     -4.695488      7.375437
  C      -2.872969     -6.999034      8.018378
  H      -1.432388      1.936811      1.693703
  H       0.298505      1.562677      1.637250
  H      -0.693676      1.367535      0.182380
  H      -0.181470     -0.851938      1.254747
  H      -0.852604     -0.278943      2.781681
  H      -4.447317     -0.440759      1.758660
  H      -3.358485      0.022010      3.082402
  H      -3.493131      1.048889      1.642121
  H      -1.715720     -1.095635     -0.780509
  H      -2.619229      0.420591     -0.528850
  H      -3.477756     -1.133594     -0.535909
  H      -3.503516     -2.577218      1.395835
  H      -1.867162     -2.811738      0.791342
  H      -0.053208     -2.153263      3.221936
  H      -0.067588     -3.631075      2.250055
  H      -0.337863     -3.725073      4.008156
  H      -2.440274     -2.899432      5.040091
  H      -2.171500     -1.309191      4.307539
  H      -3.726468     -2.151072      4.049967
  H      -5.125866     -3.540122     -0.699647
  H      -6.792725     -2.977986     -0.918843
  H      -5.658414     -2.045172      0.079309
  H      -5.492142     -4.047984      1.674852
  H      -6.707547     -4.878508      0.709348
  H      -6.938055     -1.168821      1.741668
  H      -7.739078     -1.563955      3.273726
  H      -6.039131     -2.021669      3.008320
  H      -9.558639     -2.605627      1.706575
  H      -9.104320     -3.920998      0.596755
  H      -8.543143     -2.258245      0.292959
  H      -8.363899     -5.149654      2.487182
  H      -8.807518     -3.820313      3.538088
  H      -7.297975     -6.280766      5.763181
  H      -8.345060     -6.596370      4.352712
  H      -8.735209     -5.263942      5.461291
  H      -7.280699     -3.004710      5.323606
  H      -6.189794     -4.209861      6.051115
  H      -5.650398     -3.228586      4.654662
  H       0.062401     -2.442960      9.606665
  H       1.326425     -2.350635      8.362338
  H      -0.036662     -1.220547      8.329384
  H      -0.389506     -2.957098      6.593774
  H      -1.632698     -3.029125      7.833502
  H      -0.355596     -6.258456      9.375080
  H      -1.480213     -4.906568      9.649522
  H       0.257738     -4.691073      9.933220
  H       1.425636     -6.068865      7.538621
  H       1.887761     -4.437221      8.066409
  H       1.374540     -4.715079      6.383677
  H      -0.623357     -6.507096      6.659785
  H      -1.059005     -5.016179      5.838471
  H      -3.230273     -4.304229      8.361137
  H      -3.440530     -3.872777      6.647567
  H      -4.568356     -5.012504      7.421366
  H      -3.896770     -7.391778      7.921821
  H      -2.167611     -7.833075      7.898186
  H      -2.752179     -6.614179      9.038659
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.434507347478
  N      -2.665929     -4.365617      2.913259
  C      -2.313501     -5.212635      1.772125
  C      -2.346324     -6.670359      2.212033
  N      -3.580004     -6.934739      3.011040
  C      -4.773247     -7.112039      2.135287
  C      -6.049005     -6.777991      2.900535
  N      -5.837095     -5.542053      3.639655
  Mo     -3.949955     -5.209427      4.188493
  N      -3.142332     -6.330864      5.632529
  C      -2.601078     -7.614868      5.167492
  C      -3.395852     -8.076057      3.955391
  H      -2.676577     -8.409837      5.931111
  H      -1.523725     -7.551393      4.904397
  H      -4.400954     -8.384756      4.274816
  H      -2.910007     -8.929592      3.446408
  H      -6.867333     -6.693657      2.160164
  H      -6.327242     -7.623137      3.563852
  H      -4.656677     -6.408721      1.300223
  H      -4.797378     -8.140616      1.730646
  H      -1.298582     -5.010603      1.382903
  H      -3.000418     -5.057564      0.914454
  H      -1.491245     -6.861205      2.874997
  H      -2.291049     -7.368225      1.356694
  C      -0.688062      1.241394      1.274235
  C      -0.961673     -0.206212      1.688252
  C      -2.341815     -0.778238      1.294691
  C      -3.468739      0.004836      1.990690
  C      -2.546974     -0.634852     -0.226682
  C      -2.449619     -2.306637      1.578873
  C      -2.067034     -3.001746      2.919312
  C      -0.540350     -3.128574      3.106497
  C      -2.640793     -2.290496      4.143434
  C      -5.977759     -3.062662     -0.189305
  C      -6.377130     -3.878396      1.041116
  C      -7.489704     -3.272258      1.929936
  C      -7.023399     -1.933745      2.524468
  C      -8.745627     -3.000045      1.079593
  C      -7.945109     -4.278512      3.022655
  C      -7.025968     -4.843783      4.148403
  C      -7.906372     -5.803591      4.981132
  C      -6.511078     -3.755475      5.101348
  C       0.237707     -2.264202      8.545335
  C      -0.567621     -3.213396      7.656396
  C      -0.277696     -4.727942      7.817115
  C      -0.477695     -5.174347      9.272232
  C       1.188944     -4.995554      7.427230
  C      -1.136349     -5.539704      6.803532
  C      -2.648674     -5.889795      6.970670
  C      -3.515221     -4.695933      7.376098
  C      -2.869125     -6.998859      8.018692
  H      -1.431308      1.935199      1.693110
  H       0.299597      1.560898      1.637479
  H      -0.691972      1.365795      0.182170
  H      -0.180650     -0.853704      1.254806
  H      -0.852099     -0.280513      2.781505
  H      -4.446512     -0.442265      1.758994
  H      -3.357026      0.021031      3.082096
  H      -3.492437      1.047422      1.641528
  H      -1.714965     -1.096586     -0.781094
  H      -2.618524      0.419513     -0.529020
  H      -3.476981     -1.134697     -0.536452
  H      -3.502669     -2.578679      1.395182
  H      -1.866251     -2.813070      0.790999
  H      -0.053760     -2.152832      3.226039
  H      -0.065651     -3.627533      2.249373
  H      -0.337458     -3.727452      4.006878
  H      -2.442192     -2.900438      5.039549
  H      -2.172608     -1.310266      4.307392
  H      -3.727223     -2.152045      4.047862
  H      -5.128480     -3.539278     -0.701609
  H      -6.795210     -2.976380     -0.919441
  H      -5.659890     -2.044240      0.078124
  H      -5.493224     -4.046499      1.673647
  H      -6.708311     -4.877777      0.708400
  H      -6.944020     -1.167118      1.739702
  H      -7.739212     -1.564223      3.274320
  H      -6.039237     -2.018455      3.003144
  H      -9.560228     -2.606102      1.706667
  H      -9.106287     -3.922689      0.598142
  H      -8.546087     -2.260089      0.291783
  H      -8.363816     -5.149313      2.488046
  H      -8.807474     -3.819552      3.538305
  H      -7.296286     -6.277543      5.764510
  H      -8.343984     -6.594571      4.354880
  H      -8.733839     -5.261225      5.462460
  H      -7.281006     -3.004018      5.324929
  H      -6.185534     -4.207028      6.048952
  H      -5.651523     -3.224094      4.651884
  H       0.051098     -2.445593      9.613827
  H       1.320356     -2.350645      8.375094
  H      -0.043035     -1.221099      8.338166
  H      -0.391013     -2.952853      6.598278
  H      -1.636227     -3.032275      7.835567
  H      -0.350930     -6.262484      9.369834
  H      -1.476595     -4.912572      9.649588
  H       0.261571     -4.695920      9.931194
  H       1.428838     -6.064450      7.533386
  H       1.888434     -4.432084      8.061159
  H       1.372456     -4.710116      6.379307
  H      -0.621891     -6.503780      6.653508
  H      -1.061097     -5.010976      5.837741
  H      -3.227645     -4.304083      8.361207
  H      -3.440685     -3.873581      6.647643
  H      -4.566993     -5.013243      7.423641
  H      -3.891918     -7.394122      7.922035
  H      -2.161720     -7.831274      7.899425
  H      -2.749720     -6.613021      9.038787
107
Coordinates from ORCA-job /scratch/magstr/orcajob__5658555-ygY2/orca E -5605.434508456739
  N      -2.666499     -4.365330      2.913486
  C      -2.312800     -5.212588      1.772941
  C      -2.346302     -6.670249      2.213128
  N      -3.580448     -6.934519      3.011478
  C      -4.773463     -7.111114      2.135309
  C      -6.049291     -6.777188      2.900435
  N      -5.837629     -5.541398      3.639999
  Mo     -3.950164     -5.209222      4.188672
  N      -3.142616     -6.330878      5.632688
  C      -2.602057     -7.615238      5.167849
  C      -3.396776     -8.076101      3.955589
  H      -2.678254     -8.410038      5.931555
  H      -1.524581     -7.552605      4.905099
  H      -4.401973     -8.384718      4.274793
  H      -2.911042     -8.929598      3.446452
  H      -6.867532     -6.692832      2.159967
  H      -6.327552     -7.622521      3.563536
  H      -4.656492     -6.407293      1.300700
  H      -4.797728     -8.139440      1.730028
  H      -1.297228     -5.010851      1.385103
  H      -2.998516     -5.057538      0.914272
  H      -1.491671     -6.861135      2.876675
  H      -2.290561     -7.368229      1.357902
  C      -0.686415      1.240852      1.274188
  C      -0.961011     -0.206121      1.689731
  C      -2.340296     -0.778678      1.293885
  C      -3.468651      0.005184      1.986737
  C      -2.542389     -0.636676     -0.228016
  C      -2.448472     -2.306879      1.579111
  C      -2.067538     -3.001498      2.920261
  C      -0.541244     -3.128519      3.109598
  C      -2.643363     -2.290246      4.143479
  C      -5.977768     -3.061439     -0.187866
  C      -6.377814     -3.877916      1.041881
  C      -7.491188     -3.272555      1.930117
  C      -7.026106     -1.933530      2.524628
  C      -8.747091     -3.001414      1.079386
  C      -7.946165     -4.279032      3.022760
  C      -7.026865     -4.843584      4.148592
  C      -7.906793     -5.803651      4.981549
  C      -6.512629     -3.754773      5.101303
  C       0.236629     -2.264713      8.548590
  C      -0.567030     -3.212486      7.656660
  C      -0.276808     -4.727237      7.815208
  C      -0.474517     -5.175080      9.270207
  C       1.189251     -4.994320      7.422873
  C      -1.136701     -5.537999      6.801816
  C      -2.648333     -5.889994      6.970666
  C      -3.515588     -4.697096      7.377404
  C      -2.866925     -6.999766      8.018299
  H      -1.430589      1.935278      1.690331
  H       0.300431      1.560910      1.639168
  H      -0.687814      1.363693      0.181949
  H      -0.178931     -0.854271      1.259158
  H      -0.854027     -0.278686      2.783370
  H      -4.446029     -0.442312      1.754033
  H      -3.358775      0.023131      3.078287
  H      -3.491756      1.047230      1.635887
  H      -1.709159     -1.098561     -0.780422
  H      -2.613594      0.417422     -0.531280
  H      -3.471642     -1.136994     -0.539273
  H      -3.501235     -2.579091      1.394197
  H      -1.864167     -2.813708      0.792193
  H      -0.055086     -2.153126      3.233256
  H      -0.064899     -3.624571      2.251708
  H      -0.339709     -3.730342      4.008312
  H      -2.446808     -2.900164      5.040143
  H      -2.174950     -1.310305      4.308602
  H      -3.729492     -2.151018      4.045907
  H      -5.128395     -3.537977     -0.700109
  H      -6.794778     -2.974488     -0.918408
  H      -5.659906     -2.043219      0.080414
  H      -5.494338     -4.045829      1.675074
  H      -6.708108     -4.877348      0.708402
  H      -6.949890     -1.166178      1.740258
  H      -7.740905     -1.565882      3.276327
  H      -6.040665     -2.016606      3.000995
  H      -9.561827     -2.607104      1.706036
  H      -9.107400     -3.924606      0.598765
  H      -8.547720     -2.262094      0.290959
  H      -8.364159     -5.150163      2.488120
  H      -8.809024     -3.820613      3.538065
  H      -7.296387     -6.277233      5.764897
  H      -8.344095     -6.594958      4.355493
  H      -8.734468     -5.261624      5.462906
  H      -7.283859     -3.005146      5.326632
  H      -6.185063     -4.206486      6.048178
  H      -5.654530     -3.221667      4.651403
  H       0.045583     -2.445905      9.616320
  H       1.319794     -2.353097      8.382557
  H      -0.041400     -1.221083      8.340432
  H      -0.389264     -2.949999      6.599214
  H      -1.635883     -3.032097      7.834838
  H      -0.348780     -6.263434      9.366489
  H      -1.472333     -4.912517      9.649794
  H       0.266594     -4.698060      9.928129
  H       1.429898     -6.062992      7.529807
  H       1.889720     -4.429792      8.054796
  H       1.370630     -4.709992      6.374270
  H      -0.621531     -6.501325      6.649008
  H      -1.063426     -5.007648      5.836736
  H      -3.227807     -4.305935      8.362720
  H      -3.441718     -3.874174      6.649569
  H      -4.567208     -5.014880      7.425058
  H      -3.888773     -7.397200      7.920768
  H      -2.157675     -7.830665      7.899356
  H      -2.749168     -6.613981      9.038589
