109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.698078121178
  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
  N      -5.164401     -2.682503      4.465886
  H      -5.706111     -1.870811      4.759260
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.731571200636
  N      -3.644927     -3.238799      2.106349
  C      -3.733537     -4.136549      0.982473
  C      -2.983057     -5.444774      1.287529
  N      -3.560806     -6.015553      2.510241
  C      -4.812862     -6.705514      2.212267
  C      -5.661085     -6.697748      3.461505
  N      -5.765715     -5.349126      4.000842
  Mo     -4.002926     -4.322146      3.868888
  N      -2.701324     -5.369843      5.034654
  C      -1.805278     -6.144901      4.200056
  C      -2.624355     -6.930077      3.182103
  H      -1.195803     -6.864499      4.764551
  H      -1.088758     -5.493993      3.661439
  H      -3.203705     -7.680413      3.730486
  H      -1.979665     -7.450411      2.455095
  H      -6.638319     -7.124443      3.193384
  H      -5.214128     -7.380968      4.211209
  H      -5.346618     -6.154311      1.433116
  H      -4.625875     -7.730155      1.850113
  H      -3.359262     -3.724937      0.035189
  H      -4.794592     -4.370178      0.816495
  H      -1.930178     -5.208322      1.480879
  H      -3.034199     -6.160994      0.447687
  C       1.618161     -0.093435      1.640323
  C       0.407600     -1.004615      1.857935
  C      -0.549930     -1.140882      0.658580
  C      -1.128821      0.231735      0.279432
  C       0.225586     -1.667864     -0.564697
  C      -1.669071     -2.196561      0.903417
  C      -2.544053     -2.255536      2.185269
  C      -1.709134     -2.678654      3.416126
  C      -3.214820     -0.886043      2.424567
  C      -7.639147     -2.495764      0.992045
  C      -7.431972     -3.728580      1.871710
  C      -8.670491     -4.208784      2.651337
  C      -9.376155     -3.039260      3.356632
  C      -9.688991     -4.822984      1.670220
  C      -8.294107     -5.353083      3.632684
  C      -7.101195     -5.263436      4.647959
  C      -7.266726     -6.457277      5.629471
  C      -7.303673     -4.024888      5.506042
  C      -0.383778     -2.723633      9.972604
  C      -1.077805     -3.311385      8.740747
  C      -0.461453     -4.610148      8.174539
  C      -0.656733     -5.766783      9.162131
  C       1.051817     -4.410062      7.968346
  C      -1.028498     -4.930305      6.763653
  C      -2.466067     -5.467709      6.475247
  C      -3.553186     -4.633815      7.163437
  C      -2.652820     -6.937898      6.925753
  H       1.312051      0.923481      1.384190
  H       2.206122     -0.044693      2.561579
  H       2.270234     -0.471437      0.849641
  H       0.776154     -2.002213      2.127566
  H      -0.156223     -0.615360      2.711551
  H      -1.947628      0.119661     -0.436844
  H      -1.503169      0.770806      1.150500
  H      -0.359730      0.848465     -0.193100
  H       0.759605     -2.591970     -0.321548
  H       0.952724     -0.933319     -0.918183
  H      -0.463342     -1.878547     -1.388373
  H      -2.355639     -2.076528      0.055664
  H      -1.194340     -3.181813      0.798192
  H      -1.386373     -1.840929      4.039947
  H      -0.822178     -3.241128      3.113984
  H      -2.354961     -3.348420      4.019422
  H      -4.078917     -1.026572      3.079535
  H      -2.532502     -0.161913      2.876562
  H      -3.584472     -0.485778      1.477531
  H      -6.709269     -2.263482      0.464440
  H      -8.419974     -2.656622      0.242738
  H      -7.907852     -1.622326      1.590264
  H      -6.618191     -3.523768      2.576699
  H      -7.105615     -4.560727      1.232254
  H      -9.929112     -2.440637      2.627542
  H     -10.095152     -3.414360      4.090565
  H      -8.671436     -2.381185      3.864972
  H     -10.558833     -5.206652      2.212973
  H      -9.244538     -5.651087      1.109137
  H     -10.042376     -4.077042      0.953478
  H      -8.126935     -6.244804      3.015383
  H      -9.187985     -5.562533      4.234233
  H      -6.370648     -6.545025      6.250852
  H      -7.417751     -7.404713      5.105245
  H      -8.127479     -6.290569      6.281586
  H      -8.350403     -3.962097      5.817009
  H      -6.684859     -4.082376      6.402091
  H      -7.044105     -3.146776      4.926578
  H      -0.310605     -3.458567     10.778315
  H       0.619873     -2.361439      9.739167
  H      -0.964879     -1.875447     10.346184
  H      -1.074155     -2.551146      7.948863
  H      -2.119145     -3.506749      9.010306
  H      -0.354010     -6.714642      8.709708
  H      -1.698725     -5.847257      9.479485
  H      -0.044322     -5.612735     10.054917
  H       1.497865     -5.304467      7.522891
  H       1.558571     -4.225408      8.918091
  H       1.244224     -3.564649      7.300398
  H      -0.338745     -5.658289      6.317913
  H      -0.935820     -4.011634      6.166902
  H      -3.668759     -4.915839      8.211814
  H      -3.313786     -3.572032      7.104355
  H      -4.492165     -4.823199      6.635557
  H      -3.544964     -7.337565      6.433030
  H      -1.800237     -7.567136      6.657117
  H      -2.797476     -7.010414      8.003667
  N      -4.993087     -2.624671      4.513619
  H      -5.472128     -1.778011      4.824015
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.760497846244
  N      -3.628284     -3.261136      2.102774
  C      -3.712960     -4.157139      0.962816
  C      -2.956836     -5.459533      1.253518
  N      -3.539575     -6.039994      2.484848
  C      -4.803097     -6.732559      2.182534
  C      -5.645940     -6.731438      3.431596
  N      -5.757143     -5.374525      3.990242
  Mo     -3.993231     -4.338892      3.867237
  N      -2.692377     -5.394106      5.009569
  C      -1.779659     -6.176608      4.177817
  C      -2.593614     -6.963970      3.161747
  H      -1.170086     -6.894180      4.750532
  H      -1.059174     -5.525078      3.643660
  H      -3.177646     -7.716784      3.707638
  H      -1.948322     -7.484886      2.432829
  H      -6.621086     -7.159832      3.161877
  H      -5.195463     -7.422078      4.174462
  H      -5.337986     -6.176760      1.402464
  H      -4.613117     -7.756159      1.814072
  H      -3.341300     -3.733274      0.018034
  H      -4.776676     -4.395655      0.792068
  H      -1.901367     -5.221780      1.448801
  H      -3.005287     -6.177191      0.411137
  C       1.621054     -0.069047      1.629243
  C       0.415466     -0.991300      1.850230
  C      -0.546855     -1.136771      0.651253
  C      -1.138961      0.234409      0.272589
  C       0.229197     -1.660639     -0.575711
  C      -1.658331     -2.202789      0.901460
  C      -2.525480     -2.260545      2.187505
  C      -1.680228     -2.668438      3.418778
  C      -3.211441     -0.900129      2.437177
  C      -7.653328     -2.477286      0.993790
  C      -7.445746     -3.713609      1.873444
  C      -8.679710     -4.184465      2.674254
  C      -9.361127     -3.003003      3.392466
  C      -9.719685     -4.789245      1.707206
  C      -8.304664     -5.338548      3.651869
  C      -7.100942     -5.275948      4.661084
  C      -7.272342     -6.472172      5.642408
  C      -7.270336     -4.035541      5.532085
  C      -0.442145     -2.694310      9.964506
  C      -1.120823     -3.295733      8.726790
  C      -0.490100     -4.598069      8.175387
  C      -0.689339     -5.750572      9.173389
  C       1.026078     -4.390993      7.981291
  C      -1.041831     -4.931794      6.758765
  C      -2.475594     -5.477309      6.464255
  C      -3.576095     -4.636930      7.135699
  C      -2.659887     -6.946147      6.922699
  H       1.307839      0.951957      1.371456
  H       2.216329     -0.012419      2.551729
  H       2.279340     -0.441610      0.832654
  H       0.792037     -1.991013      2.121982
  H      -0.152627     -0.606408      2.709549
  H      -1.963672      0.116130     -0.445064
  H      -1.518901      0.775371      1.147825
  H      -0.373046      0.861742     -0.204581
  H       0.773482     -2.586202     -0.333111
  H       0.954408     -0.918447     -0.935853
  H      -0.464251     -1.878586     -1.401758
  H      -2.351088     -2.091533      0.051963
  H      -1.174431     -3.188953      0.794955
  H      -1.363537     -1.828098      4.048056
  H      -0.787167     -3.230776      3.116508
  H      -2.312849     -3.342268      4.031626
  H      -4.070170     -1.061348      3.106156
  H      -2.533661     -0.163720      2.890543
  H      -3.596365     -0.496546      1.490706
  H      -6.725085     -2.250623      0.449552
  H      -8.450153     -2.626840      0.249932
  H      -7.906206     -1.595051      1.597302
  H      -6.618438     -3.516189      2.566648
  H      -7.133201     -4.553293      1.227882
  H      -9.919862     -2.391407      2.669802
  H     -10.078441     -3.369549      4.141559
  H      -8.638384     -2.349586      3.895377
  H     -10.591681     -5.166297      2.263654
  H      -9.288894     -5.626924      1.137946
  H     -10.078100     -4.036459      0.990678
  H      -8.161511     -6.232892      3.025217
  H      -9.197997     -5.538767      4.265628
  H      -6.367353     -6.574408      6.258646
  H      -7.446075     -7.424167      5.122633
  H      -8.127887     -6.288755      6.305691
  H      -8.317600     -3.960344      5.857464
  H      -6.637542     -4.102696      6.425829
  H      -7.001956     -3.146185      4.960952
  H      -0.372102     -3.424975     10.783096
  H       0.568208     -2.326643      9.741198
  H      -1.032023     -1.841738     10.329949
  H      -1.114840     -2.539861      7.924114
  H      -2.169399     -3.495142      8.984618
  H      -0.375246     -6.707292      8.732313
  H      -1.739423     -5.837677      9.484284
  H      -0.084442     -5.585412     10.076329
  H       1.483458     -5.291323      7.544786
  H       1.527055     -4.194018      8.938596
  H       1.223367     -3.545535      7.304483
  H      -0.340620     -5.662594      6.322992
  H      -0.946550     -4.014362      6.153502
  H      -3.696936     -4.909598      8.191676
  H      -3.349205     -3.567162      7.067637
  H      -4.521103     -4.829488      6.609970
  H      -3.550180     -7.358940      6.425396
  H      -1.797460     -7.577422      6.665641
  H      -2.812938     -7.009926      8.005406
  N      -4.878246     -2.731371      4.559156
  H      -5.323266     -1.878469      4.905167
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.781391295501
  N      -3.622054     -3.278145      2.110724
  C      -3.697579     -4.173335      0.962233
  C      -2.941551     -5.473087      1.244356
  N      -3.532423     -6.058478      2.475897
  C      -4.804459     -6.748723      2.166164
  C      -5.651125     -6.750649      3.412613
  N      -5.762316     -5.391234      3.980641
  Mo     -4.003198     -4.347513      3.877167
  N      -2.701264     -5.406777      4.998112
  C      -1.776339     -6.194803      4.173632
  C      -2.584166     -6.986521      3.158084
  H      -1.168518     -6.907576      4.756255
  H      -1.053119     -5.542511      3.645402
  H      -3.173308     -7.739778      3.699334
  H      -1.938045     -7.507432      2.429383
  H      -6.628797     -7.175148      3.141468
  H      -5.204967     -7.446600      4.153313
  H      -5.332119     -6.187295      1.383916
  H      -4.613936     -7.771226      1.793739
  H      -3.324462     -3.739723      0.022315
  H      -4.760997     -4.412352      0.784279
  H      -1.886110     -5.238019      1.446721
  H      -2.985517     -6.191809      0.401925
  C       1.607671     -0.038032      1.621672
  C       0.411227     -0.970304      1.851392
  C      -0.553245     -1.132743      0.654952
  C      -1.159180      0.231482      0.269743
  C       0.225211     -1.657518     -0.570338
  C      -1.655897     -2.207576      0.913705
  C      -2.519552     -2.261496      2.199968
  C      -1.670647     -2.648985      3.435334
  C      -3.219907     -0.908951      2.448691
  C      -7.643232     -2.489609      0.973422
  C      -7.440115     -3.719317      1.863820
  C      -8.673300     -4.169934      2.680221
  C      -9.332954     -2.972878      3.395024
  C      -9.728098     -4.770538      1.727089
  C      -8.306047     -5.321457      3.664310
  C      -7.099886     -5.269208      4.665868
  C      -7.280532     -6.461732      5.646880
  C      -7.236569     -4.020280      5.536032
  C      -0.461516     -2.687934      9.955329
  C      -1.140774     -3.292904      8.719486
  C      -0.505023     -4.593783      8.166975
  C      -0.695273     -5.746126      9.168486
  C       1.009686     -4.379424      7.967442
  C      -1.059489     -4.931699      6.751068
  C      -2.490949     -5.483473      6.461170
  C      -3.594017     -4.647440      7.133248
  C      -2.668882     -6.952139      6.917091
  H       1.286407      0.980642      1.357216
  H       2.207741      0.032636      2.541785
  H       2.269818     -0.407412      0.824430
  H       0.796349     -1.966240      2.130084
  H      -0.159718     -0.587003      2.710979
  H      -1.985481      0.102268     -0.446701
  H      -1.544801      0.775613      1.142632
  H      -0.399914      0.865580     -0.212576
  H       0.778618     -2.578532     -0.323730
  H       0.945001     -0.911473     -0.938371
  H      -0.468219     -1.887117     -1.395416
  H      -2.349901     -2.108461      0.062397
  H      -1.163634     -3.191351      0.811779
  H      -1.363547     -1.803385      4.063881
  H      -0.772259     -3.209208      3.139788
  H      -2.289835     -3.324381      4.058534
  H      -4.072461     -1.082561      3.124094
  H      -2.550217     -0.161576      2.900300
  H      -3.613523     -0.507915      1.503120
  H      -6.717851     -2.275465      0.417152
  H      -8.449041     -2.634404      0.235878
  H      -7.882086     -1.596545      1.569922
  H      -6.603694     -3.525248      2.547929
  H      -7.139832     -4.569745      1.224122
  H      -9.890012     -2.356861      2.672526
  H     -10.050264     -3.322492      4.154692
  H      -8.597756     -2.323503      3.889083
  H     -10.602302     -5.133345      2.292696
  H      -9.310809     -5.619551      1.161682
  H     -10.084528     -4.019496      1.005231
  H      -8.180489     -6.223035      3.041578
  H      -9.198634     -5.507634      4.286340
  H      -6.372201     -6.576770      6.258185
  H      -7.473535     -7.414866      5.132528
  H      -8.129983     -6.262521      6.316070
  H      -8.280153     -3.929641      5.872480
  H      -6.593594     -4.089675      6.424642
  H      -6.961349     -3.128160      4.967920
  H      -0.384986     -3.417051     10.777092
  H       0.548878     -2.315881      9.731621
  H      -1.052348     -1.835883     10.324784
  H      -1.142084     -2.538416      7.913671
  H      -2.189613     -3.496446      8.977639
  H      -0.377409     -6.704667      8.729949
  H      -1.744896     -5.840694      9.484609
  H      -0.088259     -5.576477     10.071042
  H       1.470803     -5.279340      7.530112
  H       1.515145     -4.177265      8.923159
  H       1.202576     -3.533204      7.287572
  H      -0.354731     -5.660198      6.313474
  H      -0.968736     -4.013742      6.144265
  H      -3.706533     -4.921075      8.191770
  H      -3.381276     -3.573855      7.063604
  H      -4.546109     -4.840097      6.619303
  H      -3.558755     -7.372058      6.421976
  H      -1.802530     -7.580266      6.658770
  H      -2.819623     -7.016730      8.001549
  N      -4.782854     -2.841685      4.595555
  H      -5.191321     -1.985992      4.972079
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.791722819278
  N      -3.614233     -3.301335      2.130685
  C      -3.676891     -4.195629      0.979218
  C      -2.929873     -5.497819      1.257633
  N      -3.533573     -6.083532      2.483180
  C      -4.810802     -6.765884      2.165773
  C      -5.668650     -6.765031      3.406222
  N      -5.779509     -5.405462      3.972564
  Mo     -4.026660     -4.353162      3.902399
  N      -2.718562     -5.421403      4.999418
  C      -1.786845     -6.215753      4.184685
  C      -2.590515     -7.012635      3.171307
  H      -1.183428     -6.922857      4.778832
  H      -1.059945     -5.565252      3.660990
  H      -3.185515     -7.764025      3.708733
  H      -1.945173     -7.535108      2.442902
  H      -6.648356     -7.183483      3.130297
  H      -5.234691     -7.464237      4.150837
  H      -5.324886     -6.199935      1.378209
  H      -4.621527     -7.788825      1.793337
  H      -3.297476     -3.753347      0.046282
  H      -4.738790     -4.430534      0.788959
  H      -1.875094     -5.270790      1.471632
  H      -2.969661     -6.218488      0.416700
  C       1.577591      0.009044      1.619647
  C       0.396133     -0.937555      1.860391
  C      -0.570083     -1.123909      0.668871
  C      -1.196773      0.228094      0.275666
  C       0.211641     -1.647803     -0.553995
  C      -1.658033     -2.211484      0.939769
  C      -2.519928     -2.263720      2.224781
  C      -1.665984     -2.621598      3.466036
  C      -3.243286     -0.921970      2.464269
  C      -7.617462     -2.529891      0.912799
  C      -7.428104     -3.741464      1.829254
  C      -8.663171     -4.154908      2.662797
  C      -9.293729     -2.933434      3.361299
  C      -9.735122     -4.751018      1.727278
  C      -8.313019     -5.295596      3.664464
  C      -7.106796     -5.248736      4.661463
  C      -7.305367     -6.427268      5.652562
  C      -7.207192     -3.982519      5.513637
  C      -0.451950     -2.699590      9.946214
  C      -1.139283     -3.303628      8.715953
  C      -0.500614     -4.597423      8.149576
  C      -0.668285     -5.754587      9.148793
  C       1.008958     -4.369912      7.930712
  C      -1.071365     -4.933738      6.739592
  C      -2.501949     -5.493909      6.466979
  C      -3.600023     -4.668602      7.153034
  C      -2.664744     -6.964158      6.917391
  H       1.243447      1.021499      1.347672
  H       2.181602      0.097651      2.535478
  H       2.243122     -0.354663      0.822755
  H       0.793810     -1.925833      2.147577
  H      -0.177966     -0.558655      2.719423
  H      -2.022644      0.082394     -0.437888
  H      -1.590469      0.772763      1.144448
  H      -0.449173      0.871582     -0.211917
  H       0.777148     -2.559886     -0.302706
  H       0.921230     -0.896867     -0.931293
  H      -0.480336     -1.893013     -1.375579
  H      -2.351237     -2.130413      0.086414
  H      -1.153043     -3.189171      0.845825
  H      -1.373010     -1.764562      4.086197
  H      -0.760967     -3.177906      3.183222
  H      -2.270045     -3.294986      4.104873
  H      -4.085911     -1.104717      3.147230
  H      -2.586327     -0.158145      2.907170
  H      -3.649220     -0.532502      1.519570
  H      -6.693709     -2.341843      0.345022
  H      -8.430193     -2.674856      0.183283
  H      -7.837810     -1.618825      1.488735
  H      -6.583242     -3.548416      2.502986
  H      -7.142757     -4.610526      1.208712
  H      -9.841605     -2.315905      2.633459
  H     -10.013730     -3.254523      4.130718
  H      -8.544010     -2.291251      3.842625
  H     -10.613193     -5.087059      2.302843
  H      -9.337880     -5.617839      1.175195
  H     -10.082316     -4.007060      0.993973
  H      -8.208633     -6.210627      3.058031
  H      -9.207671     -5.456290      4.291248
  H      -6.398783     -6.552854      6.263889
  H      -7.518050     -7.382098      5.149952
  H      -8.149798     -6.205787      6.321533
  H      -8.244744     -3.869103      5.859778
  H      -6.554840     -4.046920      6.395623
  H      -6.924977     -3.096868      4.938690
  H      -0.360618     -3.430064     10.765021
  H       0.554057     -2.320192      9.715905
  H      -1.042368     -1.852798     10.327907
  H      -1.157430     -2.547361      7.912084
  H      -2.184642     -3.515035      8.981049
  H      -0.347759     -6.709470      8.704725
  H      -1.712424     -5.861745      9.478212
  H      -0.052502     -5.583577     10.044907
  H       1.471733     -5.264201      7.484267
  H       1.526879     -4.165458      8.879017
  H       1.186970     -3.520550      7.251005
  H      -0.367064     -5.654732      6.289982
  H      -0.993670     -4.013106      6.135603
  H      -3.687077     -4.941543      8.214232
  H      -3.407959     -3.591823      7.076322
  H      -4.562632     -4.870184      6.664419
  H      -3.558325     -7.390328      6.435175
  H      -1.797967     -7.585194      6.645312
  H      -2.798516     -7.034266      8.003802
  N      -4.712990     -2.919621      4.656152
  H      -5.079180     -2.061450      5.064334
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.800223880779
  N      -3.601032     -3.330907      2.164339
  C      -3.660308     -4.219077      1.010410
  C      -2.933426     -5.530948      1.284696
  N      -3.549527     -6.113365      2.503291
  C      -4.832373     -6.781069      2.183537
  C      -5.699101     -6.770326      3.419178
  N      -5.803433     -5.410470      3.974954
  Mo     -4.051481     -4.359177      3.939951
  N      -2.737358     -5.446841      5.010665
  C      -1.808458     -6.248822      4.201304
  C      -2.617111     -7.045895      3.193468
  H      -1.211605     -6.954111      4.803036
  H      -1.076604     -5.604307      3.678205
  H      -3.217941     -7.792063      3.731248
  H      -1.978354     -7.573319      2.462686
  H      -6.682057     -7.179629      3.138807
  H      -5.281260     -7.471719      4.170689
  H      -5.332880     -6.210951      1.390883
  H      -4.651179     -7.806547      1.813300
  H      -3.272103     -3.770333      0.084814
  H      -4.722348     -4.441277      0.807759
  H      -1.877351     -5.319934      1.507258
  H      -2.977495     -6.251556      0.444213
  C       1.542796      0.057610      1.619883
  C       0.379301     -0.906065      1.871762
  C      -0.598208     -1.105385      0.692173
  C      -1.249718      0.237042      0.309519
  C       0.176113     -1.616016     -0.540161
  C      -1.667751     -2.208691      0.974284
  C      -2.521832     -2.271545      2.262632
  C      -1.654349     -2.606760      3.502027
  C      -3.271444     -0.944807      2.502133
  C      -7.566538     -2.599859      0.816108
  C      -7.401521     -3.779210      1.776490
  C      -8.644962     -4.142968      2.620193
  C      -9.247934     -2.890637      3.285953
  C      -9.729364     -4.738238      1.699433
  C      -8.322197     -5.264032      3.651693
  C      -7.123264     -5.215140      4.655451
  C      -7.347320     -6.373011      5.663404
  C      -7.194686     -3.927505      5.478042
  C      -0.419364     -2.716202      9.933026
  C      -1.118937     -3.319696      8.711193
  C      -0.478319     -4.604040      8.126155
  C      -0.612321     -5.766431      9.123038
  C       1.023083     -4.358088      7.877392
  C      -1.074101     -4.940148      6.726585
  C      -2.504352     -5.512705      6.479175
  C      -3.596258     -4.699570      7.181849
  C      -2.646516     -6.984277      6.929416
  H       1.192154      1.065481      1.354055
  H       2.157238      0.154251      2.527258
  H       2.203995     -0.292314      0.814087
  H       0.792268     -1.888737      2.154407
  H      -0.190347     -0.540966      2.738875
  H      -2.078998      0.080879     -0.396876
  H      -1.646112      0.771376      1.182635
  H      -0.518210      0.895469     -0.181047
  H       0.754787     -2.521504     -0.298295
  H       0.872090     -0.856736     -0.924112
  H      -0.521172     -1.867733     -1.354414
  H      -2.364359     -2.140366      0.123487
  H      -1.149299     -3.178537      0.878507
  H      -1.369108     -1.738300      4.109676
  H      -0.746498     -3.161049      3.225655
  H      -2.244504     -3.274011      4.159643
  H      -4.095431     -1.138173      3.202641
  H      -2.625268     -0.163048      2.928154
  H      -3.702382     -0.570228      1.563403
  H      -6.638910     -2.448656      0.244640
  H      -8.379452     -2.754876      0.090045
  H      -7.771535     -1.664165      1.355991
  H      -6.554151     -3.579024      2.444629
  H      -7.125683     -4.674601      1.191304
  H      -9.776764     -2.276182      2.542601
  H      -9.978169     -3.175247      4.059042
  H      -8.486130     -2.256197      3.756818
  H     -10.615501     -5.038358      2.281087
  H      -9.352239     -5.628156      1.171984
  H     -10.058806     -4.007340      0.946202
  H      -8.234339     -6.197188      3.071768
  H      -9.224756     -5.392872      4.274181
  H      -6.448905     -6.502586      6.284689
  H      -7.572004     -7.331506      5.174768
  H      -8.193208     -6.128367      6.321932
  H      -8.226579     -3.790952      5.830421
  H      -6.535076     -3.980772      6.354690
  H      -6.906147     -3.054663      4.887577
  H      -0.309288     -3.448645     10.746837
  H       0.580142     -2.328443      9.691428
  H      -1.009179     -1.876258     10.328898
  H      -1.159213     -2.560815      7.911140
  H      -2.158836     -3.540663      8.987546
  H      -0.287630     -6.715197      8.670634
  H      -1.647848     -5.890052      9.470966
  H       0.016409     -5.591321     10.008535
  H       1.487300     -5.244947      7.419428
  H       1.558382     -4.148557      8.814120
  H       1.177351     -3.505935      7.196479
  H      -0.371735     -5.650980      6.260309
  H      -1.015982     -4.016750      6.125660
  H      -3.644981     -4.958379      8.248424
  H      -3.433153     -3.620455      7.082742
  H      -4.570184     -4.927295      6.729217
  H      -3.548094     -7.417179      6.470204
  H      -1.782652     -7.598462      6.637226
  H      -2.752109     -7.057249      8.018291
  N      -4.675779     -2.930163      4.749842
  H      -5.000670     -2.069872      5.186653
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.595641015298
  N      -3.589354     -3.287725      2.174197
  C      -3.630503     -4.207469      1.009583
  C      -2.911039     -5.531848      1.308924
  N      -3.550167     -6.113206      2.537444
  C      -4.842601     -6.791242      2.204159
  C      -5.740709     -6.770058      3.431059
  N      -5.856574     -5.383513      3.989048
  Mo     -4.085387     -4.306984      3.985359
  N      -2.755948     -5.417301      5.082729
  C      -1.809020     -6.243634      4.272463
  C      -2.615288     -7.047757      3.251717
  H      -1.221135     -6.948491      4.882992
  H      -1.069499     -5.604704      3.752717
  H      -3.223362     -7.789883      3.787171
  H      -1.968010     -7.579934      2.531857
  H      -6.717842     -7.180908      3.133378
  H      -5.337923     -7.466802      4.195186
  H      -5.330644     -6.225912      1.400080
  H      -4.656506     -7.819644      1.844304
  H      -3.227873     -3.768276      0.085596
  H      -4.689872     -4.431666      0.792999
  H      -1.857753     -5.320593      1.545133
  H      -2.945116     -6.258989      0.473660
  C       1.558803      0.118970      1.520641
  C       0.400243     -0.841351      1.805897
  C      -0.578699     -1.082742      0.635354
  C      -1.237080      0.243798      0.211020
  C       0.195458     -1.629164     -0.581682
  C      -1.642595     -2.181311      0.954961
  C      -2.494621     -2.207813      2.246473
  C      -1.611064     -2.493695      3.497483
  C      -3.253325     -0.879708      2.448907
  C      -7.610826     -2.577532      0.799674
  C      -7.445315     -3.759673      1.756546
  C      -8.701252     -4.160772      2.563096
  C      -9.352796     -2.928225      3.220280
  C      -9.745014     -4.776268      1.608986
  C      -8.379835     -5.281567      3.597076
  C      -7.210707     -5.215471      4.637160
  C      -7.437529     -6.384289      5.632358
  C      -7.340203     -3.935575      5.465408
  C      -0.302749     -2.805488     10.023025
  C      -1.036711     -3.378111      8.806480
  C      -0.418161     -4.652030      8.176519
  C      -0.532497     -5.836086      9.150094
  C       1.077644     -4.407482      7.894436
  C      -1.051834     -4.953668      6.785884
  C      -2.491476     -5.514064      6.563639
  C      -3.557031     -4.712665      7.324562
  C      -2.636779     -6.994663      6.983964
  H       1.202726      1.116268      1.223395
  H       2.174598      0.247309      2.423291
  H       2.219979     -0.253778      0.724903
  H       0.818239     -1.812799      2.119064
  H      -0.169291     -0.451020      2.662195
  H      -2.067036      0.061105     -0.488417
  H      -1.634260      0.804145      1.067430
  H      -0.509388      0.889456     -0.302027
  H       0.778760     -2.523952     -0.312017
  H       0.887236     -0.879243     -0.991111
  H      -0.502409     -1.909967     -1.386071
  H      -2.340854     -2.143118      0.103387
  H      -1.119668     -3.151615      0.889406
  H      -1.328809     -1.603090      4.073813
  H      -0.700149     -3.048172      3.230936
  H      -2.198110     -3.156070      4.188408
  H      -4.074414     -1.056796      3.157598
  H      -2.611202     -0.081033      2.849105
  H      -3.689890     -0.537510      1.499870
  H      -6.670147     -2.400006      0.256749
  H      -8.398491     -2.746660      0.049206
  H      -7.853794     -1.650949      1.339839
  H      -6.623194     -3.543040      2.449428
  H      -7.130978     -4.643954      1.173598
  H      -9.876206     -2.321407      2.466659
  H     -10.096607     -3.236786      3.971057
  H      -8.619788     -2.278834      3.716112
  H     -10.639040     -5.102297      2.164304
  H      -9.331564     -5.653029      1.086344
  H     -10.071832     -4.048355      0.851591
  H      -8.253756     -6.208630      3.014449
  H      -9.297230     -5.434329      4.191932
  H      -6.554530     -6.497203      6.278766
  H      -7.625825     -7.344471      5.131437
  H      -8.307500     -6.163441      6.267664
  H      -8.386324     -3.827544      5.785880
  H      -6.707481     -3.979470      6.362220
  H      -7.054945     -3.051669      4.890036
  H      -0.175775     -3.556701     10.817256
  H       0.692404     -2.417156      9.764245
  H      -0.877898     -1.971756     10.452474
  H      -1.093426     -2.601092      8.024847
  H      -2.070495     -3.600251      9.104706
  H      -0.224541     -6.775946      8.667928
  H      -1.559566     -5.962503      9.521732
  H       0.119814     -5.684141     10.022890
  H       1.525400     -5.286021      7.404756
  H       1.638017     -4.221594      8.821631
  H       1.218515     -3.540744      7.228919
  H      -0.365558     -5.657138      6.285373
  H      -1.004571     -4.017124      6.204610
  H      -3.572073     -5.001469      8.384570
  H      -3.389315     -3.632154      7.250429
  H      -4.548017     -4.921349      6.900307
  H      -3.553955     -7.408366      6.537769
  H      -1.786737     -7.610590      6.656782
  H      -2.716073     -7.091369      8.073324
  N      -4.721893     -2.867639      4.780048
  H      -5.053017     -2.002347      5.209210
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.796224314714
  N      -3.550613     -3.321995      2.154232
  C      -3.573216     -4.272813      1.001109
  C      -2.873931     -5.603208      1.340206
  N      -3.540731     -6.158452      2.574283
  C      -4.839741     -6.833181      2.236572
  C      -5.758804     -6.780613      3.452384
  N      -5.874278     -5.374022      3.984135
  Mo     -4.091632     -4.294861      3.993865
  N      -2.766226     -5.407694      5.123347
  C      -1.812555     -6.263490      4.334234
  C      -2.618683     -7.085581      3.321183
  H      -1.237388     -6.959604      4.965407
  H      -1.063012     -5.640915      3.809306
  H      -3.238425     -7.810898      3.865939
  H      -1.968768     -7.637438      2.618774
  H      -6.734310     -7.190996      3.149079
  H      -5.372758     -7.463960      4.236685
  H      -5.310186     -6.278307      1.415052
  H      -4.658185     -7.869962      1.899091
  H      -3.150804     -3.852751      0.077496
  H      -4.629646     -4.494130      0.768033
  H      -1.822811     -5.398171      1.590721
  H      -2.902067     -6.347077      0.519931
  C       1.496059      0.242485      1.456864
  C       0.378506     -0.762058      1.750857
  C      -0.595218     -1.047974      0.586186
  C      -1.302904      0.251073      0.156723
  C       0.192376     -1.574339     -0.630588
  C      -1.619529     -2.179940      0.919714
  C      -2.468565     -2.213857      2.212212
  C      -1.571075     -2.463808      3.465544
  C      -3.257376     -0.901552      2.400644
  C      -7.607281     -2.557446      0.779054
  C      -7.447354     -3.735250      1.741571
  C      -8.709257     -4.141185      2.535534
  C      -9.369326     -2.911606      3.189071
  C      -9.743115     -4.757533      1.571419
  C      -8.394996     -5.261904      3.571682
  C      -7.234604     -5.194298      4.621668
  C      -7.473240     -6.356793      5.621208
  C      -7.361475     -3.907349      5.439525
  C      -0.249579     -2.910549     10.116255
  C      -1.000548     -3.440780      8.891550
  C      -0.396166     -4.696823      8.214422
  C      -0.497569     -5.908459      9.154388
  C       1.095326     -4.447695      7.915090
  C      -1.052754     -4.957864      6.826480
  C      -2.499083     -5.504109      6.611956
  C      -3.553556     -4.696334      7.381457
  C      -2.657519     -6.984265      7.029042
  H       1.099106      1.223255      1.157330
  H       2.109946      0.399434      2.355974
  H       2.168133     -0.105995      0.659711
  H       0.835098     -1.714444      2.067735
  H      -0.202517     -0.391468      2.607877
  H      -2.126944      0.034467     -0.539544
  H      -1.719045      0.800201      1.011036
  H      -0.601166      0.920979     -0.360745
  H       0.806853     -2.446780     -0.358437
  H       0.856144     -0.803669     -1.047004
  H      -0.498334     -1.883383     -1.430370
  H      -2.318767     -2.174298      0.068456
  H      -1.065536     -3.133364      0.865638
  H      -1.289510     -1.557295      4.016653
  H      -0.659906     -3.020820      3.205883
  H      -2.151044     -3.114586      4.182128
  H      -4.065426     -1.083667      3.122163
  H      -2.630215     -0.081216      2.779500
  H      -3.712911     -0.586325      1.451309
  H      -6.661005     -2.376744      0.247113
  H      -8.384978     -2.732492      0.020134
  H      -7.861133     -1.630445      1.312932
  H      -6.634573     -3.512054      2.442823
  H      -7.119983     -4.619638      1.166590
  H      -9.884351     -2.302404      2.432057
  H     -10.121143     -3.223681      3.929884
  H      -8.643149     -2.263704      3.695984
  H     -10.641267     -5.085887      2.117995
  H      -9.323459     -5.632752      1.051758
  H     -10.064549     -4.029781      0.812103
  H      -8.264320     -6.189789      2.992075
  H      -9.317772     -5.414546      4.157877
  H      -6.597187     -6.467504      6.276916
  H      -7.658397     -7.318840      5.123406
  H      -8.348875     -6.131691      6.246798
  H      -8.407297     -3.794800      5.758594
  H      -6.729196     -3.946285      6.336671
  H      -7.074070     -3.027171      4.859696
  H      -0.117388     -3.686861     10.884682
  H       0.744597     -2.519931      9.858353
  H      -0.814601     -2.088022     10.578713
  H      -1.063782     -2.639732      8.135388
  H      -2.031893     -3.667012      9.194287
  H      -0.197457     -6.833785      8.640768
  H      -1.518994     -6.045490      9.536619
  H       0.167017     -5.782735     10.021696
  H       1.532891     -5.312860      7.394017
  H       1.671109     -4.288589      8.837459
  H       1.227495     -3.563393      7.271783
  H      -0.378831     -5.653770      6.300114
  H      -1.006336     -4.008515      6.266838
  H      -3.553111     -4.978212      8.443085
  H      -3.387109     -3.616638      7.297180
  H      -4.551344     -4.907283      6.974403
  H      -3.583701     -7.386084      6.591424
  H      -1.818350     -7.609235      6.692601
  H      -2.726669     -7.083266      8.118611
  N      -4.716282     -2.824659      4.755682
  H      -5.035935     -1.897002      5.143230
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.802433312764
  N      -3.535884     -3.371281      2.176729
  C      -3.558755     -4.312017      1.025703
  C      -2.877607     -5.647391      1.358812
  N      -3.553689     -6.197892      2.582545
  C      -4.855966     -6.852676      2.244247
  C      -5.773394     -6.792770      3.457579
  N      -5.880734     -5.391642      3.976541
  Mo     -4.099562     -4.325726      4.007585
  N      -2.778289     -5.450843      5.115993
  C      -1.831364     -6.306084      4.331628
  C      -2.645071     -7.127326      3.328383
  H      -1.259285     -7.000431      4.965830
  H      -1.081136     -5.686803      3.805102
  H      -3.270097     -7.845676      3.875935
  H      -2.003239     -7.685350      2.623491
  H      -6.752441     -7.196049      3.155529
  H      -5.395790     -7.475714      4.245663
  H      -5.316081     -6.290996      1.421938
  H      -4.685595     -7.891083      1.905850
  H      -3.128901     -3.886379      0.108819
  H      -4.615254     -4.521660      0.783858
  H      -1.825669     -5.457044      1.616215
  H      -2.911807     -6.389827      0.537946
  C       1.455441      0.268547      1.482079
  C       0.356235     -0.755074      1.774362
  C      -0.632861     -1.032464      0.621104
  C      -1.363734      0.264550      0.227609
  C       0.140939     -1.526423     -0.617278
  C      -1.638273     -2.183247      0.949739
  C      -2.475700     -2.247970      2.247403
  C      -1.567985     -2.503159      3.489961
  C      -3.289219     -0.955963      2.461500
  C      -7.530988     -2.608889      0.716873
  C      -7.398778     -3.759363      1.714764
  C      -8.670175     -4.115318      2.517324
  C      -9.291659     -2.857285      3.152942
  C      -9.724132     -4.715056      1.565153
  C      -8.386842     -5.227603      3.570004
  C      -7.225160     -5.173951      4.617252
  C      -7.487666     -6.322091      5.625758
  C      -7.306862     -3.874093      5.419179
  C      -0.257393     -2.882716     10.069601
  C      -1.006231     -3.427064      8.851079
  C      -0.395255     -4.683091      8.180091
  C      -0.474552     -5.886226      9.131925
  C       1.090054     -4.420221      7.864587
  C      -1.061324     -4.963452      6.800457
  C      -2.504855     -5.522708      6.601891
  C      -3.562703     -4.706582      7.350749
  C      -2.655795     -6.995971      7.043244
  H       1.042237      1.249524      1.208022
  H       2.082714      0.416861      2.372835
  H       2.118176     -0.054320      0.667178
  H       0.827745     -1.707175      2.067769
  H      -0.215161     -0.410743      2.647946
  H      -2.192259      0.050999     -0.463482
  H      -1.778954      0.788514      1.097308
  H      -0.678707      0.956307     -0.282378
  H       0.766587     -2.398335     -0.372549
  H       0.791394     -0.742280     -1.028128
  H      -0.558332     -1.825585     -1.412683
  H      -2.343015     -2.175441      0.103732
  H      -1.072543     -3.127984      0.876380
  H      -1.284755     -1.596999      4.040468
  H      -0.659337     -3.061276      3.225103
  H      -2.135300     -3.149716      4.211555
  H      -4.071573     -1.157466      3.204523
  H      -2.671561     -0.123456      2.828046
  H      -3.777270     -0.645809      1.527619
  H      -6.580582     -2.464436      0.182284
  H      -8.310471     -2.788690     -0.038225
  H      -7.765457     -1.660678      1.220577
  H      -6.581847     -3.534216      2.410783
  H      -7.085596     -4.667132      1.170151
  H      -9.783680     -2.240214      2.387809
  H     -10.055038     -3.135291      3.894683
  H      -8.547404     -2.227614      3.655354
  H     -10.630774     -5.006489      2.117485
  H      -9.332915     -5.611013      1.060033
  H     -10.024686     -3.991203      0.794500
  H      -8.283386     -6.168539      3.006996
  H      -9.313876     -5.347049      4.156908
  H      -6.615688     -6.444679      6.283951
  H      -7.692389     -7.283472      5.135779
  H      -8.359155     -6.074886      6.248389
  H      -8.341879     -3.737028      5.760945
  H      -6.653742     -3.912997      6.300903
  H      -7.017519     -3.004204      4.825267
  H      -0.119156     -3.651244     10.843978
  H       0.734263     -2.489333      9.808219
  H      -0.825253     -2.059949     10.527076
  H      -1.079219     -2.632932      8.088989
  H      -2.035940     -3.657048      9.155018
  H      -0.164330     -6.812184      8.626646
  H      -1.491146     -6.034681      9.520964
  H       0.192101     -5.743044      9.994297
  H       1.533247     -5.285857      7.350221
  H       1.672335     -4.242220      8.778774
  H       1.206116     -3.543045      7.209465
  H      -0.385668     -5.657908      6.276211
  H      -1.025949     -4.019797      6.231307
  H      -3.541026     -4.944898      8.422133
  H      -3.422948     -3.628081      7.219375
  H      -4.562219     -4.954117      6.968945
  H      -3.587041     -7.406454      6.626349
  H      -1.820799     -7.625255      6.707320
  H      -2.708983     -7.077653      8.134754
  N      -4.674367     -2.854566      4.812363
  H      -4.956943     -1.922567      5.216717
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.811136885440
  N      -3.511973     -3.402035      2.241933
  C      -3.562061     -4.292280      1.082884
  C      -2.896089     -5.635514      1.367715
  N      -3.560030     -6.212654      2.564623
  C      -4.857569     -6.833109      2.222482
  C      -5.758910     -6.784754      3.434656
  N      -5.847396     -5.414844      3.970941
  Mo     -4.079495     -4.368372      4.029122
  N      -2.758102     -5.504042      5.074565
  C      -1.836768     -6.341804      4.276220
  C      -2.660934     -7.148054      3.282396
  H      -1.259574     -7.040413      4.898227
  H      -1.094996     -5.717035      3.745840
  H      -3.280612     -7.871336      3.829479
  H      -2.030660     -7.699296      2.561396
  H      -6.746217     -7.167268      3.131250
  H      -5.387210     -7.486025      4.207991
  H      -5.311422     -6.247008      1.413827
  H      -4.706991     -7.867448      1.861828
  H      -3.132598     -3.841231      0.178363
  H      -4.624625     -4.476786      0.842090
  H      -1.839798     -5.466751      1.623164
  H      -2.947071     -6.350074      0.523949
  C       1.445043      0.237975      1.439614
  C       0.352778     -0.783312      1.761081
  C      -0.679114     -1.045300      0.642087
  C      -1.420315      0.257122      0.286681
  C       0.047319     -1.528920     -0.628317
  C      -1.674704     -2.198474      0.994067
  C      -2.472017     -2.282919      2.313959
  C      -1.540256     -2.550764      3.521416
  C      -3.281423     -1.000319      2.567933
  C      -7.468153     -2.627529      0.698809
  C      -7.341392     -3.760522      1.716221
  C      -8.611729     -4.092749      2.530320
  C      -9.211226     -2.821762      3.161376
  C      -9.681684     -4.682634      1.589570
  C      -8.339506     -5.203614      3.586902
  C      -7.170484     -5.169144      4.625640
  C      -7.449122     -6.308740      5.638198
  C      -7.210847     -3.871242      5.426854
  C      -0.374390     -2.817708     10.022141
  C      -1.082663     -3.394225      8.794963
  C      -0.439645     -4.654585      8.162604
  C      -0.521798     -5.840544      9.134865
  C       1.047786     -4.375007      7.872591
  C      -1.072590     -4.969476      6.774990
  C      -2.502509     -5.552629      6.554393
  C      -3.587358     -4.737532      7.255038
  C      -2.648285     -7.016410      7.024511
  H       1.026070      1.223623      1.190724
  H       2.105627      0.374949      2.308190
  H       2.076341     -0.077978      0.596852
  H       0.827521     -1.741650      2.030150
  H      -0.184728     -0.446289      2.659084
  H      -2.271748      0.051915     -0.379430
  H      -1.807005      0.772443      1.174623
  H      -0.751507      0.954509     -0.238009
  H       0.675758     -2.407703     -0.415804
  H       0.687757     -0.743246     -1.052521
  H      -0.681428     -1.814637     -1.402439
  H      -2.404197     -2.181905      0.168086
  H      -1.112315     -3.143171      0.892885
  H      -1.245480     -1.642335      4.062494
  H      -0.637137     -3.106762      3.231581
  H      -2.076718     -3.187325      4.247570
  H      -4.036079     -1.208867      3.337097
  H      -2.652195     -0.170213      2.921101
  H      -3.801860     -0.681521      1.654508
  H      -6.518776     -2.500731      0.157428
  H      -8.252434     -2.813711     -0.050019
  H      -7.692733     -1.667588      1.185843
  H      -6.518464     -3.529790      2.405199
  H      -7.033599     -4.681127      1.190020
  H      -9.695529     -2.199979      2.394599
  H      -9.977135     -3.085251      3.906321
  H      -8.456481     -2.201237      3.659862
  H     -10.588919     -4.957405      2.150213
  H      -9.307390     -5.588012      1.087362
  H      -9.977401     -3.959401      0.816357
  H      -8.255203     -6.150994      3.030364
  H      -9.266979     -5.306369      4.177310
  H      -6.575606     -6.446940      6.292117
  H      -7.674917     -7.266117      5.149324
  H      -8.312411     -6.046085      6.266840
  H      -8.237678     -3.712658      5.787626
  H      -6.541889     -3.926811      6.295583
  H      -6.911480     -3.005201      4.832411
  H      -0.249163     -3.569367     10.815639
  H       0.620807     -2.418991      9.781026
  H      -0.962845     -1.992050     10.448019
  H      -1.146249     -2.615419      8.015629
  H      -2.118886     -3.629427      9.073334
  H      -0.185615     -6.771387      8.654578
  H      -1.544761     -5.998582      9.503286
  H       0.122138     -5.670984     10.010036
  H       1.515392     -5.243911      7.385172
  H       1.608361     -4.168868      8.794873
  H       1.164176     -3.509302      7.201677
  H      -0.374612     -5.661529      6.277662
  H      -1.038447     -4.034706      6.191120
  H      -3.576846     -4.936423      8.334801
  H      -3.471957     -3.660716      7.084086
  H      -4.575920     -5.024961      6.867657
  H      -3.570847     -7.442484      6.603779
  H      -1.804187     -7.649107      6.719376
  H      -2.718193     -7.073505      8.117075
  N      -4.588831     -2.923833      4.917162
  H      -4.815790     -1.996365      5.343289
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.814235124241
  N      -3.490021     -3.458700      2.270077
  C      -3.582038     -4.326873      1.114057
  C      -2.930458     -5.675621      1.377080
  N      -3.581045     -6.255883      2.566910
  C      -4.876232     -6.860431      2.236142
  C      -5.764890     -6.794345      3.448577
  N      -5.834093     -5.432429      3.967278
  Mo     -4.068939     -4.413077      4.027740
  N      -2.755504     -5.538531      5.052230
  C      -1.851307     -6.369832      4.255939
  C      -2.684630     -7.182035      3.281279
  H      -1.267710     -7.063273      4.880250
  H      -1.115985     -5.747661      3.713058
  H      -3.298534     -7.898986      3.843453
  H      -2.061927     -7.743442      2.560597
  H      -6.757663     -7.169229      3.153167
  H      -5.396722     -7.494382      4.225735
  H      -5.328429     -6.273945      1.426541
  H      -4.743265     -7.899327      1.879655
  H      -3.159160     -3.880612      0.206304
  H      -4.651560     -4.491586      0.886006
  H      -1.868331     -5.520963      1.617495
  H      -3.001673     -6.377501      0.523376
  C       1.439800      0.208138      1.482539
  C       0.349775     -0.821103      1.785414
  C      -0.704678     -1.037129      0.677649
  C      -1.451354      0.278059      0.386556
  C      -0.004481     -1.472737     -0.624865
  C      -1.693731     -2.202517      1.004737
  C      -2.469669     -2.334011      2.335539
  C      -1.512492     -2.616381      3.510897
  C      -3.280333     -1.061187      2.630292
  C      -7.410571     -2.658248      0.665096
  C      -7.299723     -3.771645      1.705502
  C      -8.572932     -4.066167      2.528608
  C      -9.133914     -2.776604      3.157321
  C      -9.664110     -4.634876      1.598636
  C      -8.322323     -5.174658      3.590868
  C      -7.148096     -5.153358      4.623606
  C      -7.445381     -6.274962      5.651551
  C      -7.166386     -3.845182      5.406532
  C      -0.447914     -2.761638      9.975970
  C      -1.137155     -3.362016      8.749405
  C      -0.462114     -4.609942      8.125945
  C      -0.508523     -5.790080      9.107383
  C       1.015961     -4.290772      7.828678
  C      -1.091180     -4.950025      6.742100
  C      -2.503127     -5.573295      6.525468
  C      -3.609401     -4.799256      7.238057
  C      -2.599430     -7.041846      6.991823
  H       1.018658      1.203658      1.280536
  H       2.117554      0.309000      2.342854
  H       2.053296     -0.076292      0.615505
  H       0.824088     -1.791349      2.009367
  H      -0.168675     -0.517163      2.706548
  H      -2.312586      0.098971     -0.274799
  H      -1.825285      0.756885      1.300362
  H      -0.790514      0.996740     -0.119500
  H       0.622524     -2.362716     -0.459298
  H       0.632583     -0.673330     -1.028380
  H      -0.749018     -1.723228     -1.396361
  H      -2.433215     -2.155637      0.189988
  H      -1.131134     -3.141994      0.863072
  H      -1.197050     -1.706133      4.037461
  H      -0.619028     -3.174221      3.194461
  H      -2.029597     -3.241019      4.246552
  H      -4.006917     -1.281714      3.423331
  H      -2.644075     -0.230532      2.969772
  H      -3.833513     -0.736592      1.738296
  H      -6.461250     -2.559203      0.118034
  H      -8.200368     -2.847461     -0.077239
  H      -7.617749     -1.684631      1.132526
  H      -6.471400     -3.539295      2.389026
  H      -7.005952     -4.708343      1.200093
  H      -9.601006     -2.142652      2.389716
  H      -9.906058     -3.016701      3.903979
  H      -8.359839     -2.177787      3.653834
  H     -10.573856     -4.883054      2.167659
  H      -9.316363     -5.552841      1.099808
  H      -9.947002     -3.909236      0.822739
  H      -8.261914     -6.128868      3.043670
  H      -9.250087     -5.251999      4.184763
  H      -6.574770     -6.416504      6.308827
  H      -7.682109     -7.235485      5.173315
  H      -8.306184     -5.994105      6.275540
  H      -8.189025     -3.667567      5.771023
  H      -6.493232     -3.900527      6.271563
  H      -6.855433     -2.991031      4.799645
  H      -0.311008     -3.504903     10.775621
  H       0.540097     -2.343751      9.737015
  H      -1.056194     -1.945505     10.392480
  H      -1.216099     -2.589184      7.965290
  H      -2.169386     -3.618738      9.023947
  H      -0.147344     -6.714681      8.633015
  H      -1.526081     -5.973911      9.479083
  H       0.132015     -5.595919      9.980115
  H       1.507283     -5.150502      7.348110
  H       1.572748     -4.059667      8.747553
  H       1.105191     -3.428357      7.149200
  H      -0.375056     -5.622819      6.241835
  H      -1.086866     -4.015614      6.156559
  H      -3.570639     -4.988490      8.319327
  H      -3.543605     -3.721386      7.055447
  H      -4.590601     -5.135013      6.871806
  H      -3.514519     -7.492469      6.579952
  H      -1.740182     -7.649777      6.675895
  H      -2.655874     -7.104435      8.084876
  N      -4.534651     -2.963535      4.940808
  H      -4.720134     -2.037875      5.353750
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.815796744805
  N      -3.455144     -3.472848      2.320496
  C      -3.583444     -4.308242      1.149098
  C      -2.945277     -5.667939      1.382710
  N      -3.584993     -6.263332      2.569184
  C      -4.879976     -6.866433      2.245024
  C      -5.764166     -6.795029      3.460033
  N      -5.821371     -5.433691      3.971950
  Mo     -4.054386     -4.435153      4.044260
  N      -2.748253     -5.558611      5.056710
  C      -1.844662     -6.369511      4.247827
  C      -2.680701     -7.183929      3.277189
  H      -1.246182     -7.061057      4.860014
  H      -1.121616     -5.735830      3.700842
  H      -3.286219     -7.902874      3.846216
  H      -2.059828     -7.745978      2.554716
  H      -6.759437     -7.167605      3.168142
  H      -5.396946     -7.496836      4.237269
  H      -5.335122     -6.281022      1.435963
  H      -4.754890     -7.906748      1.888489
  H      -3.158598     -3.854652      0.244078
  H      -4.656990     -4.452060      0.925198
  H      -1.878227     -5.526206      1.608222
  H      -3.033884     -6.350187      0.514100
  C       1.434863      0.234695      1.351390
  C       0.361322     -0.790694      1.719806
  C      -0.733491     -1.034754      0.658136
  C      -1.499791      0.269224      0.368301
  C      -0.075028     -1.484555     -0.661538
  C      -1.701842     -2.206930      1.029422
  C      -2.447439     -2.347954      2.380216
  C      -1.471418     -2.652815      3.534173
  C      -3.254626     -1.077011      2.697955
  C      -7.371653     -2.641118      0.655052
  C      -7.261564     -3.732421      1.718736
  C      -8.545697     -4.036844      2.520025
  C      -9.124462     -2.750992      3.140600
  C      -9.619556     -4.608101      1.571647
  C      -8.305367     -5.149302      3.581126
  C      -7.136733     -5.139219      4.622010
  C      -7.451453     -6.260305      5.645716
  C      -7.149091     -3.832759      5.409082
  C      -0.518093     -2.774238     10.011704
  C      -1.182404     -3.370791      8.769426
  C      -0.485355     -4.606399      8.145863
  C      -0.517805     -5.790540      9.122715
  C       0.988535     -4.261648      7.856454
  C      -1.103119     -4.950875      6.757819
  C      -2.498699     -5.606337      6.529325
  C      -3.624413     -4.877294      7.258950
  C      -2.558072     -7.082756      6.982537
  H       1.001386      1.223793      1.144840
  H       2.145197      0.356002      2.181995
  H       2.014491     -0.066792      0.467227
  H       0.847078     -1.754108      1.947222
  H      -0.120869     -0.466174      2.652579
  H      -2.376141      0.071824     -0.267052
  H      -1.853542      0.759028      1.283827
  H      -0.859228      0.985201     -0.166525
  H       0.560502     -2.369692     -0.504706
  H       0.545116     -0.687936     -1.095163
  H      -0.843148     -1.747914     -1.404865
  H      -2.461810     -2.174850      0.232287
  H      -1.133472     -3.141629      0.879162
  H      -1.129914     -1.746351      4.050220
  H      -0.591662     -3.219012      3.195803
  H      -1.983810     -3.272310      4.279104
  H      -3.951299     -1.295828      3.516798
  H      -2.610175     -0.242776      3.009798
  H      -3.840342     -0.759856      1.824112
  H      -6.413286     -2.533818      0.126145
  H      -8.141452     -2.860708     -0.099438
  H      -7.607811     -1.663694      1.099585
  H      -6.454297     -3.468544      2.416323
  H      -6.936501     -4.672278      1.239552
  H      -9.574357     -2.115843      2.363966
  H      -9.914079     -2.995780      3.866900
  H      -8.364260     -2.152575      3.657026
  H     -10.535562     -4.863382      2.126776
  H      -9.259329     -5.522069      1.074771
  H      -9.895168     -3.881174      0.794615
  H      -8.245158     -6.101776      3.030540
  H      -9.237485     -5.226718      4.167591
  H      -6.591032     -6.402597      6.315741
  H      -7.679848     -7.220596      5.163129
  H      -8.321382     -5.980243      6.256629
  H      -8.171714     -3.647780      5.768051
  H      -6.481857     -3.898093      6.277785
  H      -6.823580     -2.980314      4.807884
  H      -0.391600     -3.521654     10.808896
  H       0.471524     -2.349915      9.792506
  H      -1.138185     -1.963906     10.421655
  H      -1.256217     -2.591867      7.991034
  H      -2.216251     -3.638605      9.025355
  H      -0.136494     -6.706178      8.647313
  H      -1.535011     -5.993970      9.485092
  H       0.111940     -5.588570     10.001329
  H       1.497541     -5.112612      7.379190
  H       1.535753     -4.020583      8.778318
  H       1.066026     -3.398024      7.177402
  H      -0.370476     -5.601123      6.251054
  H      -1.120227     -4.010948      6.181758
  H      -3.561326     -5.068502      8.338451
  H      -3.601546     -3.798536      7.078033
  H      -4.596452     -5.251706      6.906115
  H      -3.465999     -7.548872      6.572244
  H      -1.688118     -7.669589      6.657888
  H      -2.606944     -7.156517      8.075138
  N      -4.496818     -2.984799      4.976500
  H      -4.658567     -2.060246      5.384348
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.817296381197
  N      -3.435596     -3.491955      2.336683
  C      -3.606946     -4.307899      1.152644
  C      -2.976898     -5.676270      1.364842
  N      -3.600547     -6.276600      2.560115
  C      -4.898409     -6.886783      2.251039
  C      -5.775450     -6.806601      3.474407
  N      -5.822194     -5.437152      3.976078
  Mo     -4.051394     -4.451465      4.040975
  N      -2.743139     -5.564630      5.050616
  C      -1.839757     -6.364873      4.226756
  C      -2.682490     -7.188718      3.266590
  H      -1.221768     -7.050385      4.825750
  H      -1.132469     -5.723604      3.667966
  H      -3.278328     -7.904936      3.849421
  H      -2.066072     -7.756811      2.544669
  H      -6.773165     -7.181545      3.192501
  H      -5.402941     -7.505471      4.252348
  H      -5.361870     -6.308581      1.440891
  H      -4.777792     -7.929590      1.900200
  H      -3.187905     -3.856144      0.243175
  H      -4.684828     -4.437581      0.941803
  H      -1.904359     -5.543286      1.566812
  H      -3.087499     -6.347031      0.489618
  C       1.442143      0.201641      1.387084
  C       0.356360     -0.818658      1.734512
  C      -0.738387     -1.035380      0.666788
  C      -1.497497      0.277223      0.399149
  C      -0.085041     -1.469581     -0.661713
  C      -1.711169     -2.205528      1.024146
  C      -2.439885     -2.359707      2.382588
  C      -1.440695     -2.677279      3.514233
  C      -3.237265     -1.086346      2.717100
  C      -7.370629     -2.636047      0.652622
  C      -7.254409     -3.707111      1.736489
  C      -8.545272     -4.030148      2.518600
  C      -9.143252     -2.752471      3.137674
  C      -9.603038     -4.607100      1.555492
  C      -8.305063     -5.144853      3.577541
  C      -7.140720     -5.132441      4.622932
  C      -7.463408     -6.245416      5.653022
  C      -7.154039     -3.820598      5.402490
  C      -0.542186     -2.749426     10.002189
  C      -1.190572     -3.347170      8.751791
  C      -0.485982     -4.583984      8.139343
  C      -0.512358     -5.761032      9.124726
  C       0.985904     -4.231507      7.849123
  C      -1.100432     -4.940918      6.752896
  C      -2.485433     -5.619924      6.523158
  C      -3.624136     -4.920309      7.263084
  C      -2.518482     -7.100004      6.974189
  H       1.018792      1.197929      1.195838
  H       2.149755      0.301240      2.222612
  H       2.021937     -0.091118      0.500590
  H       0.830724     -1.790765      1.948429
  H      -0.125697     -0.503669      2.671351
  H      -2.369152      0.095909     -0.247104
  H      -1.856585      0.749395      1.321802
  H      -0.849881      1.000879     -0.116050
  H       0.540265     -2.364225     -0.520035
  H       0.544172     -0.672597     -1.080624
  H      -0.855562     -1.711286     -1.409654
  H      -2.477478     -2.157656      0.234134
  H      -1.148851     -3.141237      0.858046
  H      -1.067358     -1.771339      4.010238
  H      -0.578270     -3.254747      3.151442
  H      -1.947419     -3.289211      4.276162
  H      -3.904746     -1.296177      3.560761
  H      -2.581625     -0.249693      2.996309
  H      -3.852365     -0.779511      1.860086
  H      -6.405365     -2.513295      0.140332
  H      -8.119255     -2.888648     -0.112190
  H      -7.640390     -1.658304      1.076318
  H      -6.469555     -3.409299      2.446140
  H      -6.894904     -4.645465      1.280658
  H      -9.578944     -2.113666      2.356195
  H      -9.947750     -3.006633      3.843920
  H      -8.397034     -2.155466      3.674979
  H     -10.520456     -4.877150      2.100740
  H      -9.227342     -5.512945      1.055594
  H      -9.880205     -3.877946      0.781570
  H      -8.237992     -6.095720      3.024339
  H      -9.238933     -5.227874      4.159986
  H      -6.610568     -6.377896      6.334309
  H      -7.680496     -7.211186      5.176835
  H      -8.341785     -5.964448      6.250869
  H      -8.177003     -3.633238      5.757745
  H      -6.488761     -3.881814      6.272933
  H      -6.823621     -2.973272      4.797077
  H      -0.433552     -3.494198     10.804096
  H       0.453192     -2.332306      9.796717
  H      -1.163810     -1.933499     10.398086
  H      -1.252312     -2.569095      7.971660
  H      -2.227921     -3.612565      8.994264
  H      -0.121196     -6.676226      8.657087
  H      -1.529546     -5.970539      9.483748
  H       0.111473     -5.547709     10.004660
  H       1.502610     -5.084006      7.383521
  H       1.528759     -3.975277      8.769272
  H       1.057996     -3.375477      7.160278
  H      -0.359414     -5.579210      6.243133
  H      -1.132706     -4.001429      6.177300
  H      -3.539569     -5.104397      8.341813
  H      -3.634559     -3.842857      7.075000
  H      -4.588563     -5.327567      6.925153
  H      -3.423424     -7.577470      6.570643
  H      -1.643750     -7.675110      6.643526
  H      -2.557998     -7.175450      8.066790
  N      -4.472408     -2.994889      4.977570
  H      -4.616845     -2.069182      5.380082
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.818590950851
  N      -3.396082     -3.504067      2.341922
  C      -3.597627     -4.304712      1.144500
  C      -2.974091     -5.679969      1.343550
  N      -3.591152     -6.279649      2.545584
  C      -4.887809     -6.901901      2.239533
  C      -5.766831     -6.821525      3.466046
  N      -5.817428     -5.443944      3.964018
  Mo     -4.047998     -4.454961      4.029556
  N      -2.736284     -5.554998      5.048432
  C      -1.824814     -6.348952      4.217191
  C      -2.664750     -7.183226      3.259696
  H      -1.193185     -7.028279      4.810322
  H      -1.128387     -5.701003      3.653280
  H      -3.257833     -7.895841      3.849942
  H      -2.046139     -7.756816      2.544211
  H      -6.762159     -7.204794      3.188303
  H      -5.387498     -7.516012      4.244031
  H      -5.355568     -6.330690      1.426274
  H      -4.761326     -7.945256      1.893612
  H      -3.178993     -3.854422      0.234398
  H      -4.677056     -4.424920      0.939767
  H      -1.898267     -5.554227      1.530197
  H      -3.100155     -6.344293      0.465965
  C       1.450840      0.218606      1.352869
  C       0.365312     -0.797973      1.712903
  C      -0.717109     -1.046136      0.639951
  C      -1.483525      0.253944      0.335363
  C      -0.048343     -1.502314     -0.673817
  C      -1.683438     -2.216698      1.012961
  C      -2.411184     -2.361427      2.374740
  C      -1.405821     -2.675805      3.505031
  C      -3.203906     -1.084472      2.700933
  C      -7.420457     -2.577572      0.697299
  C      -7.282728     -3.658809      1.769223
  C      -8.565768     -4.015953      2.548406
  C      -9.170090     -2.760382      3.204981
  C      -9.624880     -4.578693      1.578354
  C      -8.307925     -5.151798      3.580173
  C      -7.138012     -5.148047      4.618513
  C      -7.454063     -6.266938      5.643462
  C      -7.149576     -3.841535      5.407242
  C      -0.610793     -2.751347     10.030194
  C      -1.226301     -3.340606      8.759023
  C      -0.507806     -4.574860      8.157751
  C      -0.540654     -5.751992      9.142767
  C       0.965769     -4.215103      7.885162
  C      -1.106372     -4.931662      6.764845
  C      -2.479519     -5.628666      6.520993
  C      -3.636789     -4.962199      7.266190
  C      -2.485582     -7.116783      6.946443
  H       1.024908      1.207794      1.132490
  H       2.147654      0.341520      2.194332
  H       2.042304     -0.093322      0.480797
  H       0.841109     -1.762289      1.956261
  H      -0.128756     -0.461182      2.635992
  H      -2.341902      0.051229     -0.322337
  H      -1.862709      0.740874      1.241842
  H      -0.833494      0.973154     -0.183166
  H       0.580982     -2.389933     -0.507859
  H       0.580344     -0.709681     -1.101853
  H      -0.809836     -1.763778     -1.424323
  H      -2.449376     -2.184255      0.222144
  H      -1.115850     -3.151592      0.860112
  H      -1.009817     -1.767957      3.979777
  H      -0.556220     -3.267850      3.135699
  H      -1.914180     -3.272830      4.281636
  H      -3.858654     -1.277745      3.557795
  H      -2.542475     -0.244571      2.953388
  H      -3.831191     -0.794645      1.846871
  H      -6.457959     -2.429302      0.186531
  H      -8.162860     -2.838726     -0.070324
  H      -7.711372     -1.610512      1.131554
  H      -6.504738     -3.352659      2.482965
  H      -6.904422     -4.583624      1.302362
  H      -9.605028     -2.099604      2.441538
  H      -9.976856     -3.038355      3.899775
  H      -8.427078     -2.178569      3.763392
  H     -10.532363     -4.877586      2.125169
  H      -9.241964     -5.464150      1.048127
  H      -9.920336     -3.831052      0.829546
  H      -8.236176     -6.090126      3.006774
  H      -9.236491     -5.253792      4.168159
  H      -6.601592     -6.395340      6.326032
  H      -7.662323     -7.233066      5.164381
  H      -8.335836     -5.994935      6.240583
  H      -8.170639     -3.660409      5.770997
  H      -6.476857     -3.906435      6.271861
  H      -6.824589     -2.989908      4.804367
  H      -0.533239     -3.498877     10.832983
  H       0.393696     -2.341931      9.855789
  H      -1.237488     -1.931030     10.408708
  H      -1.264303     -2.557885      7.982000
  H      -2.270750     -3.604502      8.971567
  H      -0.136000     -6.664034      8.680492
  H      -1.561767     -5.968833      9.486403
  H       0.068304     -5.534882     10.032126
  H       1.493849     -5.066813      7.431048
  H       1.494730     -3.950778      8.811140
  H       1.041558     -3.361975      7.193137
  H      -0.355127     -5.556477      6.252906
  H      -1.146932     -3.988400      6.196391
  H      -3.543536     -5.147566      8.343929
  H      -3.677179     -3.884616      7.079408
  H      -4.589841     -5.396793      6.929262
  H      -3.384041     -7.601569      6.537102
  H      -1.602576     -7.672426      6.603581
  H      -2.520534     -7.209860      8.037726
  N      -4.461806     -2.993008      4.964805
  H      -4.600233     -2.065453      5.368051
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.819703645006
  N      -3.383150     -3.501310      2.375668
  C      -3.624361     -4.280734      1.165054
  C      -3.015369     -5.668037      1.340162
  N      -3.621747     -6.266324      2.550316
  C      -4.921478     -6.891388      2.250922
  C      -5.795114     -6.816618      3.484110
  N      -5.841397     -5.436611      3.990981
  Mo     -4.070707     -4.444237      4.050038
  N      -2.749359     -5.543274      5.060831
  C      -1.842360     -6.335487      4.212111
  C      -2.689191     -7.171488      3.260647
  H      -1.196329     -7.012396      4.792963
  H      -1.159107     -5.681649      3.639918
  H      -3.280660     -7.880773      3.856848
  H      -2.076327     -7.748310      2.543199
  H      -6.792189     -7.197007      3.209963
  H      -5.411283     -7.514901      4.255395
  H      -5.394356     -6.317843      1.441694
  H      -4.794515     -7.933181      1.901629
  H      -3.212337     -3.827883      0.254221
  H      -4.708405     -4.384515      0.976937
  H      -1.934461     -5.558405      1.505661
  H      -3.167927     -6.323805      0.460880
  C       1.440685      0.248672      1.339915
  C       0.360823     -0.769670      1.712913
  C      -0.725018     -1.031846      0.646699
  C      -1.500550      0.261987      0.337623
  C      -0.059528     -1.490358     -0.667885
  C      -1.684654     -2.205246      1.029550
  C      -2.405711     -2.348852      2.396406
  C      -1.391035     -2.658866      3.522347
  C      -3.195806     -1.073178      2.724802
  C      -7.354052     -2.641260      0.668210
  C      -7.247000     -3.695053      1.771366
  C      -8.551620     -4.034450      2.523715
  C      -9.169089     -2.766460      3.144086
  C      -9.588762     -4.611204      1.538725
  C      -8.321294     -5.154474      3.579721
  C      -7.168619     -5.141132      4.636003
  C      -7.495060     -6.252206      5.665253
  C      -7.183742     -3.830919      5.418703
  C      -0.570301     -2.760879     10.018657
  C      -1.182642     -3.338216      8.740273
  C      -0.487262     -4.591781      8.151412
  C      -0.542949     -5.760435      9.145682
  C       0.993041     -4.262519      7.876770
  C      -1.095288     -4.944650      6.762047
  C      -2.474847     -5.630746      6.530046
  C      -3.625589     -4.963082      7.286947
  C      -2.479777     -7.120901      6.945152
  H       1.009314      1.234123      1.111542
  H       2.139371      0.382541      2.178580
  H       2.031245     -0.069031      0.468807
  H       0.841880     -1.729603      1.963316
  H      -0.131652     -0.425855      2.634708
  H      -2.356490      0.050672     -0.321403
  H      -1.885065      0.749499      1.241926
  H      -0.854584      0.984480     -0.182287
  H       0.574900     -2.374680     -0.500729
  H       0.563845     -0.696156     -1.101943
  H      -0.823493     -1.758493     -1.413906
  H      -2.455309     -2.176598      0.243644
  H      -1.116548     -3.140026      0.876084
  H      -0.970556     -1.752319      3.977819
  H      -0.557490     -3.268180      3.143293
  H      -1.896622     -3.238203      4.313180
  H      -3.836873     -1.257597      3.594936
  H      -2.529863     -0.230797      2.956192
  H      -3.837548     -0.794535      1.876962
  H      -6.376482     -2.503484      0.182552
  H      -8.072052     -2.925737     -0.114547
  H      -7.660865     -1.663733      1.067775
  H      -6.490152     -3.369923      2.499612
  H      -6.854376     -4.630599      1.338166
  H      -9.576902     -2.114496      2.357791
  H      -9.999365     -3.030025      3.817214
  H      -8.440663     -2.180688      3.717255
  H     -10.506277     -4.905923      2.071644
  H      -9.192995     -5.502546      1.027219
  H      -9.871395     -3.873503      0.774909
  H      -8.240806     -6.101039      3.020247
  H      -9.261131     -5.244086      4.152194
  H      -6.652084     -6.372378      6.361521
  H      -7.694452     -7.223929      5.193079
  H      -8.386226     -5.976928      6.247403
  H      -8.207818     -3.645765      5.773027
  H      -6.517377     -3.893508      6.288768
  H      -6.850180     -2.983278      4.814243
  H      -0.531416     -3.505356     10.827474
  H       0.450038     -2.384758      9.859324
  H      -1.176787     -1.917964     10.381135
  H      -1.188390     -2.557412      7.960054
  H      -2.237016     -3.574399      8.938146
  H      -0.151810     -6.682856      8.691520
  H      -1.568819     -5.958004      9.488237
  H       0.067100     -5.546756     10.035538
  H       1.506468     -5.129688      7.434403
  H       1.525522     -3.995643      8.800528
  H       1.085076     -3.419340      7.174009
  H      -0.355085     -5.578271      6.243717
  H      -1.129541     -4.001478      6.192648
  H      -3.520114     -5.142809      8.365086
  H      -3.671388     -3.885948      7.092796
  H      -4.580596     -5.402765      6.962436
  H      -3.384902     -7.600615      6.543800
  H      -1.602396     -7.676912      6.587307
  H      -2.500999     -7.218569      8.036804
  N      -4.463521     -2.982859      4.994187
  H      -4.590520     -2.053960      5.408994
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.820853594800
  N      -3.335684     -3.523683      2.372611
  C      -3.587163     -4.289449      1.154861
  C      -2.994931     -5.685346      1.325548
  N      -3.608503     -6.274985      2.535168
  C      -4.903486     -6.906510      2.228304
  C      -5.784276     -6.836543      3.456505
  N      -5.842757     -5.457469      3.968893
  Mo     -4.079885     -4.448205      4.033115
  N      -2.754588     -5.535564      5.054090
  C      -1.842401     -6.328029      4.206690
  C      -2.679453     -7.174010      3.257405
  H      -1.189236     -6.995185      4.789896
  H      -1.167783     -5.668789      3.630987
  H      -3.274704     -7.879878      3.853889
  H      -2.060566     -7.753433      2.547770
  H      -6.778096     -7.221237      3.178928
  H      -5.398013     -7.531976      4.228283
  H      -5.373267     -6.335713      1.415651
  H      -4.766677     -7.947838      1.881723
  H      -3.168190     -3.835534      0.248558
  H      -4.671865     -4.380446      0.967219
  H      -1.912491     -5.589236      1.489247
  H      -3.157439     -6.339751      0.447599
  C       1.462320      0.264541      1.347688
  C       0.388123     -0.759874      1.720504
  C      -0.685272     -1.042165      0.646330
  C      -1.470777      0.241976      0.320727
  C      -0.003415     -1.504036     -0.658251
  C      -1.638996     -2.220443      1.028601
  C      -2.372519     -2.357384      2.389331
  C      -1.364315     -2.642915      3.527036
  C      -3.177643     -1.088225      2.699083
  C      -7.443118     -2.569005      0.719295
  C      -7.302108     -3.647792      1.794237
  C      -8.589306     -4.027121      2.556759
  C      -9.216759     -2.785700      3.219557
  C      -9.631683     -4.591550      1.570727
  C      -8.330829     -5.173491      3.579325
  C      -7.167771     -5.179330      4.624971
  C      -7.482839     -6.311877      5.632706
  C      -7.171502     -3.887248      5.437502
  C      -0.585875     -2.721335      9.984476
  C      -1.179073     -3.303600      8.699486
  C      -0.500159     -4.582574      8.146759
  C      -0.592561     -5.730276      9.162388
  C       0.990051     -4.287783      7.888334
  C      -1.097840     -4.946625      6.755832
  C      -2.482262     -5.621861      6.523686
  C      -3.632041     -4.941748      7.271031
  C      -2.496669     -7.108352      6.946496
  H       1.024474      1.243530      1.103891
  H       2.150796      0.414090      2.192290
  H       2.065105     -0.057416      0.486361
  H       0.875731     -1.712571      1.985405
  H      -0.116618     -0.410781      2.633929
  H      -2.315898      0.018551     -0.348621
  H      -1.872358      0.730084      1.217562
  H      -0.825791      0.969084     -0.194202
  H       0.637265     -2.381824     -0.479369
  H       0.616805     -0.707205     -1.092342
  H      -0.758816     -1.783726     -1.408832
  H      -2.402961     -2.201117      0.236439
  H      -1.065028     -3.153542      0.886699
  H      -0.934968     -1.731115      3.962234
  H      -0.537189     -3.268117      3.158342
  H      -1.872664     -3.198663      4.327474
  H      -3.820333     -1.266450      3.570526
  H      -2.519667     -0.236746      2.920027
  H      -3.820038     -0.827902      1.845149
  H      -6.474830     -2.402198      0.223809
  H      -8.166823     -2.848207     -0.060480
  H      -7.761789     -1.606771      1.146115
  H      -6.539148     -3.329570      2.518818
  H      -6.902703     -4.565520      1.330515
  H      -9.639186     -2.115833      2.456087
  H     -10.038515     -3.078838      3.891209
  H      -8.490852     -2.208396      3.804102
  H     -10.534215     -4.920299      2.109574
  H      -9.228468     -5.458990      1.024694
  H      -9.941219     -3.835690      0.835320
  H      -8.246587     -6.102939      2.992854
  H      -9.263279     -5.288626      4.159543
  H      -6.635159     -6.443241      6.321450
  H      -7.682732     -7.275262      5.143212
  H      -8.371310     -6.050894      6.225760
  H      -8.191686     -3.705668      5.805414
  H      -6.496612     -3.972931      6.299052
  H      -6.839191     -3.027174      4.849654
  H      -0.593859     -3.451105     10.807624
  H       0.449948     -2.379442      9.848219
  H      -1.175849     -1.853300     10.313841
  H      -1.143880     -2.536003      7.906966
  H      -2.243982     -3.510660      8.872454
  H      -0.209980     -6.668033      8.732758
  H      -1.626867     -5.903895      9.492601
  H       0.007180     -5.509495     10.057659
  H       1.493602     -5.174559      7.474018
  H       1.513279     -4.009331      8.814246
  H       1.108777     -3.462712      7.168079
  H      -0.361754     -5.595841      6.250828
  H      -1.115677     -4.010566      6.173891
  H      -3.533060     -5.108803      8.352287
  H      -3.673245     -3.866944      7.062303
  H      -4.586803     -5.381623      6.946734
  H      -3.402429     -7.586589      6.544647
  H      -1.620389     -7.669457      6.594255
  H      -2.521765     -7.197735      8.039026
  N      -4.471983     -2.981511      4.968602
  H      -4.598518     -2.051505      5.385974
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.821976250179
  N      -3.304953     -3.532891      2.386557
  C      -3.572822     -4.278760      1.164910
  C      -3.000639     -5.683153      1.321862
  N      -3.614101     -6.268716      2.530832
  C      -4.906891     -6.901149      2.224875
  C      -5.784459     -6.841338      3.453215
  N      -5.851147     -5.469736      3.976374
  Mo     -4.097069     -4.443464      4.035683
  N      -2.760035     -5.526394      5.046770
  C      -1.851095     -6.313830      4.195096
  C      -2.685317     -7.164537      3.252320
  H      -1.190464     -6.974359      4.776888
  H      -1.187386     -5.646897      3.615111
  H      -3.279397     -7.871125      3.849107
  H      -2.065511     -7.741813      2.541827
  H      -6.778002     -7.225225      3.174089
  H      -5.394626     -7.538796      4.221480
  H      -5.379019     -6.327123      1.415860
  H      -4.765760     -7.940676      1.873754
  H      -3.152865     -3.818617      0.262225
  H      -4.660940     -4.353492      0.986109
  H      -1.915780     -5.603013      1.479083
  H      -3.178782     -6.332709      0.443541
  C       1.462614      0.290855      1.325446
  C       0.395716     -0.734752      1.715667
  C      -0.673954     -1.044411      0.644504
  C      -1.469686      0.228568      0.298012
  C       0.014681     -1.519626     -0.651258
  C      -1.619133     -2.226106      1.039533
  C      -2.355524     -2.355715      2.398823
  C      -1.348996     -2.616384      3.541195
  C      -3.178735     -1.095423      2.697987
  C      -7.433911     -2.579738      0.730775
  C      -7.298445     -3.666073      1.798695
  C      -8.585738     -4.031034      2.568216
  C      -9.188440     -2.785317      3.244928
  C      -9.641955     -4.576119      1.585625
  C      -8.337613     -5.183983      3.585064
  C      -7.176382     -5.196164      4.630142
  C      -7.492230     -6.331524      5.634401
  C      -7.179734     -3.905362      5.445013
  C      -0.604056     -2.718016      9.976781
  C      -1.181959     -3.298087      8.684082
  C      -0.508057     -4.585805      8.144882
  C      -0.615275     -5.726355      9.166977
  C       0.986251     -4.303632      7.896984
  C      -1.099041     -4.949916      6.750473
  C      -2.485407     -5.622274      6.514308
  C      -3.631954     -4.946735      7.269021
  C      -2.498525     -7.111422      6.923661
  H       1.018229      1.261628      1.061416
  H       2.147952      0.462542      2.168492
  H       2.070258     -0.043147      0.472059
  H       0.890869     -1.678462      1.998881
  H      -0.112969     -0.372527      2.621599
  H      -2.310134     -0.010428     -0.371881
  H      -1.879143      0.725255      1.186488
  H      -0.829022      0.954763     -0.223659
  H       0.662204     -2.389646     -0.459205
  H       0.628936     -0.724007     -1.095879
  H      -0.737608     -1.815774     -1.398783
  H      -2.382048     -2.218615      0.246058
  H      -1.039970     -3.157464      0.906895
  H      -0.912748     -1.698660      3.955103
  H      -0.528582     -3.257599      3.183732
  H      -1.856166     -3.147851      4.353205
  H      -3.818887     -1.275598      3.571244
  H      -2.532220     -0.233446      2.912939
  H      -3.826020     -0.848849      1.843465
  H      -6.467233     -2.421404      0.229444
  H      -8.166195     -2.846514     -0.045659
  H      -7.738553     -1.615869      1.164144
  H      -6.525234     -3.363396      2.519120
  H      -6.916281     -4.587053      1.326204
  H      -9.601694     -2.099787      2.490415
  H     -10.012492     -3.070443      3.917303
  H      -8.449293     -2.227443      3.833089
  H     -10.543551     -4.900028      2.129136
  H      -9.252585     -5.443252      1.029006
  H      -9.949873     -3.811021      0.858828
  H      -8.258480     -6.112068      2.995900
  H      -9.271457     -5.293348      4.164232
  H      -6.645276     -6.465153      6.323909
  H      -7.693651     -7.293967      5.143357
  H      -8.381021     -6.070626      6.227247
  H      -8.199278     -3.722979      5.815129
  H      -6.502994     -3.993451      6.304807
  H      -6.849095     -3.043581      4.857897
  H      -0.638929     -3.442811     10.803776
  H       0.439449     -2.392886      9.858509
  H      -1.186156     -1.838887     10.290699
  H      -1.124966     -2.534400      7.888989
  H      -2.251684     -3.493722      8.839422
  H      -0.232533     -6.668582      8.747381
  H      -1.652780     -5.893681      9.490138
  H      -0.021878     -5.501620     10.065635
  H       1.487059     -5.197611      7.494785
  H       1.503432     -4.020425      8.824973
  H       1.116946     -3.485730      7.170496
  H      -0.361791     -5.600344      6.249292
  H      -1.111764     -4.014177      6.168183
  H      -3.532260     -5.115798      8.350013
  H      -3.675165     -3.872044      7.062913
  H      -4.587069     -5.386144      6.944668
  H      -3.403851     -7.588475      6.519330
  H      -1.621441     -7.666061      6.562875
  H      -2.520768     -7.210403      8.015439
  N      -4.479594     -2.970863      4.962627
  H      -4.600409     -2.040294      5.380907
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.822923662154
  N      -3.277133     -3.541266      2.401195
  C      -3.565979     -4.267085      1.177184
  C      -3.014428     -5.679118      1.318470
  N      -3.625383     -6.262960      2.527468
  C      -4.918417     -6.894010      2.225116
  C      -5.791319     -6.845241      3.455497
  N      -5.863552     -5.482068      3.989167
  Mo     -4.118300     -4.440854      4.040178
  N      -2.768017     -5.520365      5.036062
  C      -1.862279     -6.300890      4.181978
  C      -2.695335     -7.156332      3.246292
  H      -1.193642     -6.953926      4.762938
  H      -1.210333     -5.626541      3.596465
  H      -3.285616     -7.865102      3.844068
  H      -2.075324     -7.730815      2.533348
  H      -6.785670     -7.227080      3.174608
  H      -5.399393     -7.547010      4.219530
  H      -5.394577     -6.314460      1.422113
  H      -4.777145     -7.931311      1.866305
  H      -3.148439     -3.802536      0.276069
  H      -4.658074     -4.325211      1.009420
  H      -1.927339     -5.614830      1.467429
  H      -3.209049     -6.322008      0.438760
  C       1.486806      0.294532      1.321407
  C       0.420800     -0.726998      1.724514
  C      -0.649555     -1.048473      0.657171
  C      -1.449285      0.220164      0.304354
  C       0.040137     -1.529221     -0.635894
  C      -1.593264     -2.230612      1.056380
  C      -2.337465     -2.355885      2.411403
  C      -1.335953     -2.595176      3.559284
  C      -3.173790     -1.098659      2.694952
  C      -7.449003     -2.579201      0.745765
  C      -7.308200     -3.663123      1.814901
  C      -8.597441     -4.041467      2.575295
  C      -9.218410     -2.802301      3.246918
  C      -9.640528     -4.596248      1.583901
  C      -8.347287     -5.194904      3.591581
  C      -7.187713     -5.209745      4.638686
  C      -7.504535     -6.350901      5.636436
  C      -7.188347     -3.923369      5.461339
  C      -0.598035     -2.709027      9.957950
  C      -1.173276     -3.285871      8.662997
  C      -0.509308     -4.581738      8.130003
  C      -0.625649     -5.716624      9.157097
  C       0.987522     -4.312637      7.882521
  C      -1.100941     -4.947268      6.735789
  C      -2.490423     -5.616614      6.501282
  C      -3.630953     -4.938409      7.260793
  C      -2.504224     -7.106406      6.909524
  H       1.042579      1.261812      1.045415
  H       2.172357      0.477251      2.161788
  H       2.094542     -0.049629      0.472406
  H       0.917530     -1.666855      2.017368
  H      -0.086634     -0.355028      2.626515
  H      -2.287678     -0.023473     -0.365924
  H      -1.861745      0.717819      1.190814
  H      -0.810664      0.947165     -0.218235
  H       0.689554     -2.396628     -0.440235
  H       0.652135     -0.734776     -1.085235
  H      -0.712039     -1.830510     -1.381296
  H      -2.351797     -2.225034      0.259086
  H      -1.013609     -3.162232      0.929255
  H      -0.894241     -1.670808      3.950461
  H      -0.521416     -3.253573      3.220478
  H      -1.846306     -3.101386      4.383659
  H      -3.815898     -1.278438      3.565673
  H      -2.537015     -0.228541      2.907479
  H      -3.820164     -0.861844      1.837147
  H      -6.480362     -2.407485      0.253330
  H      -8.170425     -2.855735     -0.037111
  H      -7.770639     -1.619621      1.175697
  H      -6.543938     -3.351232      2.541073
  H      -6.912032     -4.580197      1.345832
  H      -9.631049     -2.119532      2.489949
  H     -10.045632     -3.096369      3.911103
  H      -8.490923     -2.237995      3.842676
  H     -10.541476     -4.933664      2.119860
  H      -9.236800     -5.456063      1.026693
  H      -9.953565     -3.832761      0.857807
  H      -8.263395     -6.121334      3.000100
  H      -9.282969     -5.308960      4.166421
  H      -6.658301     -6.488599      6.325811
  H      -7.706520     -7.310231      5.139895
  H      -8.393622     -6.092762      6.229816
  H      -8.206541     -3.737786      5.832384
  H      -6.512569     -4.020313      6.320915
  H      -6.854241     -3.059327      4.880196
  H      -0.649968     -3.429684     10.787436
  H       0.450934     -2.399615      9.847588
  H      -1.169479     -1.820313     10.263847
  H      -1.103466     -2.525376      7.866021
  H      -2.245537     -3.470691      8.811691
  H      -0.245468     -6.662429      8.743739
  H      -1.664389     -5.878047      9.478704
  H      -0.033396     -5.489247     10.055669
  H       1.481947     -5.213393      7.488155
  H       1.505218     -4.026185      8.808941
  H       1.125749     -3.501722      7.149895
  H      -0.363673     -5.599793      6.238188
  H      -1.111203     -4.013421      6.151191
  H      -3.526699     -5.101113      8.341789
  H      -3.675784     -3.864988      7.050329
  H      -4.588395     -5.378569      6.943395
  H      -3.410780     -7.583612      6.508830
  H      -1.628422     -7.659289      6.543054
  H      -2.521396     -7.207486      8.001060
  N      -4.487424     -2.958174      4.952204
  H      -4.599799     -2.027564      5.367429
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.823640621603
  N      -3.256233     -3.544224      2.413195
  C      -3.569771     -4.247777      1.183198
  C      -3.032456     -5.666709      1.304046
  N      -3.634079     -6.255748      2.515522
  C      -4.926919     -6.891685      2.219681
  C      -5.794324     -6.858857      3.455436
  N      -5.875131     -5.501460      3.999900
  Mo     -4.141092     -4.441974      4.040343
  N      -2.773148     -5.513286      5.019376
  C      -1.864981     -6.282237      4.161352
  C      -2.695653     -7.144479      3.229594
  H      -1.185253     -6.926613      4.738707
  H      -1.226594     -5.599110      3.570682
  H      -3.277430     -7.858734      3.828953
  H      -2.074363     -7.713586      2.513113
  H      -6.787436     -7.244785      3.173805
  H      -5.396421     -7.564965      4.212758
  H      -5.412294     -6.307964      1.424958
  H      -4.784002     -7.925367      1.850553
  H      -3.157776     -3.777745      0.282219
  H      -4.664906     -4.292422      1.026293
  H      -1.943266     -5.613832      1.440263
  H      -3.243357     -6.299946      0.421104
  C       1.519910      0.280631      1.321202
  C       0.445968     -0.728577      1.734438
  C      -0.624991     -1.054499      0.669007
  C      -1.421104      0.214090      0.309218
  C       0.064418     -1.543991     -0.621199
  C      -1.573415     -2.232481      1.071038
  C      -2.327522     -2.351369      2.421757
  C      -1.331884     -2.573194      3.575923
  C      -3.172415     -1.094218      2.686520
  C      -7.446515     -2.584724      0.772381
  C      -7.311380     -3.676894      1.833578
  C      -8.603114     -4.053752      2.590991
  C      -9.216257     -2.816445      3.272444
  C      -9.649422     -4.596242      1.595930
  C      -8.358216     -5.214380      3.599520
  C      -7.199873     -5.235745      4.646972
  C      -7.515566     -6.385063      5.636568
  C      -7.203965     -3.954690      5.478358
  C      -0.605952     -2.694078      9.940018
  C      -1.175863     -3.268330      8.641854
  C      -0.517350     -4.569737      8.115305
  C      -0.642053     -5.700156      9.146138
  C       0.981589     -4.308784      7.870759
  C      -1.105863     -4.939176      6.720692
  C      -2.495671     -5.608136      6.483864
  C      -3.633875     -4.927470      7.243502
  C      -2.510383     -7.097800      6.897334
  H       1.083689      1.247401      1.031564
  H       2.204419      0.469491      2.160929
  H       2.127609     -0.078657      0.478813
  H       0.936289     -1.668100      2.038412
  H      -0.059761     -0.342707      2.631230
  H      -2.257756     -0.029824     -0.362791
  H      -1.835118      0.714600      1.193244
  H      -0.779633      0.938345     -0.213314
  H       0.710784     -2.412367     -0.421129
  H       0.679133     -0.753945     -1.074183
  H      -0.688064     -1.846291     -1.365659
  H      -2.325477     -2.226576      0.268029
  H      -0.996179     -3.166421      0.950989
  H      -0.884729     -1.641669      3.942495
  H      -0.522212     -3.247539      3.258801
  H      -1.847472     -3.054807      4.413130
  H      -3.819631     -1.270501      3.553287
  H      -2.543138     -0.218105      2.896516
  H      -3.813965     -0.866855      1.823049
  H      -6.476533     -2.411660      0.283425
  H      -8.166780     -2.852940     -0.014003
  H      -7.766401     -1.627739      1.208916
  H      -6.546540     -3.373368      2.562936
  H      -6.918928     -4.592330      1.358865
  H      -9.623295     -2.123655      2.521941
  H     -10.045697     -3.110952      3.933427
  H      -8.485298     -2.262903      3.873954
  H     -10.550581     -4.935924      2.129646
  H      -9.249003     -5.451800      1.030259
  H      -9.961262     -3.825353      0.877493
  H      -8.274423     -6.137362      3.002449
  H      -9.295275     -5.330372      4.171324
  H      -6.669502     -6.526210      6.325084
  H      -7.715070     -7.340423      5.131866
  H      -8.405588     -6.133549      6.231129
  H      -8.221416     -3.774223      5.852858
  H      -6.526652     -4.055596      6.336254
  H      -6.874325     -3.085711      4.902318
  H      -0.673417     -3.411417     10.770988
  H       0.447428     -2.397255      9.838698
  H      -1.169629     -1.797963     10.238060
  H      -1.095225     -2.509716      7.844266
  H      -2.250297     -3.445413      8.783297
  H      -0.261353     -6.648151      8.738703
  H      -1.682599     -5.858366      9.463099
  H      -0.053826     -5.469780     10.046413
  H       1.473196     -5.214589      7.485063
  H       1.497461     -4.017542      8.796482
  H       1.125799     -3.504505      7.132296
  H      -0.366020     -5.593004      6.229108
  H      -1.114684     -4.007730      6.132845
  H      -3.525339     -5.082631      8.324726
  H      -3.681313     -3.855003      7.027599
  H      -4.592414     -5.370424      6.932840
  H      -3.417402     -7.576016      6.499492
  H      -1.635336     -7.651388      6.530881
  H      -2.525830     -7.196982      7.989000
  N      -4.497033     -2.949754      4.937257
  H      -4.600743     -2.019646      5.350400
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.824137215287
  N      -3.237133     -3.537272      2.417938
  C      -3.577821     -4.223194      1.184143
  C      -3.050561     -5.647167      1.286743
  N      -3.636912     -6.239146      2.505033
  C      -4.929300     -6.883567      2.221793
  C      -5.788547     -6.863919      3.465348
  N      -5.877716     -5.509061      4.015810
  Mo     -4.157291     -4.429877      4.038452
  N      -2.769391     -5.490202      5.000831
  C      -1.856771     -6.249700      4.141531
  C      -2.686616     -7.119920      3.214045
  H      -1.169278     -6.887464      4.717406
  H      -1.227095     -5.562151      3.546721
  H      -3.258707     -7.838182      3.817772
  H      -2.065570     -7.685463      2.494528
  H      -6.779790     -7.257601      3.186405
  H      -5.381892     -7.571614      4.216363
  H      -5.427110     -6.299275      1.435076
  H      -4.785238     -7.914337      1.844819
  H      -3.174620     -3.750416      0.280201
  H      -4.675287     -4.257902      1.039269
  H      -1.959123     -5.603083      1.405504
  H      -3.279918     -6.273063      0.403326
  C       1.564810      0.249368      1.309677
  C       0.473678     -0.737224      1.732724
  C      -0.596226     -1.064684      0.666879
  C      -1.380818      0.206771      0.293034
  C       0.093328     -1.571624     -0.616869
  C      -1.555350     -2.232515      1.074464
  C      -2.322764     -2.336768      2.420263
  C      -1.333707     -2.536765      3.583189
  C      -3.176495     -1.079679      2.658710
  C      -7.470598     -2.579505      0.799473
  C      -7.326549     -3.671901      1.858997
  C      -8.616616     -4.068753      2.609100
  C      -9.249241     -2.841932      3.291840
  C      -9.651813     -4.619939      1.607353
  C      -8.361452     -5.231119      3.613597
  C      -7.202769     -5.248729      4.661104
  C      -7.513844     -6.402088      5.648193
  C      -7.209044     -3.970766      5.497709
  C      -0.628100     -2.707645      9.957619
  C      -1.189795     -3.268792      8.650246
  C      -0.528584     -4.565253      8.115336
  C      -0.654149     -5.703767      9.137136
  C       0.970685     -4.299895      7.876700
  C      -1.111563     -4.925418      6.715770
  C      -2.498176     -5.596142      6.465065
  C      -3.639538     -4.928862      7.231404
  C      -2.508169     -7.091552      6.860111
  H       1.144825      1.216818      0.999042
  H       2.245500      0.443897      2.151208
  H       2.173703     -0.133993      0.479033
  H       0.948756     -1.678594      2.054567
  H      -0.031273     -0.329531      2.620398
  H      -2.215362     -0.035904     -0.382023
  H      -1.796122      0.716076      1.171396
  H      -0.731097      0.922692     -0.230775
  H       0.731811     -2.443458     -0.406828
  H       0.715962     -0.790980     -1.075212
  H      -0.659026     -1.874513     -1.361149
  H      -2.298334     -2.229019      0.263369
  H      -0.982739     -3.171026      0.968229
  H      -0.881952     -1.596259      3.920134
  H      -0.527562     -3.226471      3.292393
  H      -1.853575     -2.989674      4.434554
  H      -3.832824     -1.248662      3.520088
  H      -2.555125     -0.197124      2.864454
  H      -3.809067     -0.866290      1.785092
  H      -6.499346     -2.388828      0.319441
  H      -8.179648     -2.857033      0.006245
  H      -7.809876     -1.629294      1.236169
  H      -6.571625     -3.357501      2.594087
  H      -6.916636     -4.580270      1.386051
  H      -9.661699     -2.151585      2.542110
  H     -10.077775     -3.149845      3.947823
  H      -8.528842     -2.280906      3.898699
  H     -10.550060     -4.975024      2.135802
  H      -9.237453     -5.466574      1.038353
  H      -9.971788     -3.849377      0.892210
  H      -8.268898     -6.151348      3.012804
  H      -9.298121     -5.358500      4.183546
  H      -6.666445     -6.542188      6.335186
  H      -7.709558     -7.355958      5.139456
  H      -8.404429     -6.156432      6.244202
  H      -8.225522     -3.795442      5.876784
  H      -6.528788     -4.072576      6.353306
  H      -6.884432     -3.098267      4.924405
  H      -0.705765     -3.431338     10.782072
  H       0.427578     -2.415274      9.867934
  H      -1.189913     -1.811218     10.258082
  H      -1.104373     -2.502274      7.860765
  H      -2.265315     -3.446434      8.783299
  H      -0.267845     -6.647141      8.724400
  H      -1.695549     -5.868104      9.447833
  H      -0.071050     -5.477739     10.041837
  H       1.465429     -5.203142      7.489131
  H       1.483122     -4.011199      8.805080
  H       1.115385     -3.492714      7.141607
  H      -0.366101     -5.571485      6.222475
  H      -1.122256     -3.989061      6.136125
  H      -3.527517     -5.094377      8.310679
  H      -3.692534     -3.854098      7.027932
  H      -4.596906     -5.372973      6.918821
  H      -3.414720     -7.566553      6.457353
  H      -1.632339     -7.637747      6.484086
  H      -2.521147     -7.206616      7.950151
  N      -4.498043     -2.927183      4.919952
  H      -4.591162     -1.998201      5.332079
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.824477955945
  N      -3.224722     -3.535698      2.423331
  C      -3.590675     -4.204426      1.185537
  C      -3.069641     -5.632609      1.268094
  N      -3.638232     -6.230425      2.492738
  C      -4.927451     -6.887126      2.221267
  C      -5.779849     -6.879236      3.470897
  N      -5.880243     -5.525343      4.024218
  Mo     -4.174930     -4.426012      4.035139
  N      -2.770424     -5.475017      4.983789
  C      -1.849450     -6.222565      4.123448
  C      -2.674069     -7.101199      3.196133
  H      -1.154115     -6.853411      4.697284
  H      -1.227563     -5.529254      3.527441
  H      -3.235301     -7.825819      3.802404
  H      -2.050938     -7.660199      2.473372
  H      -6.767426     -7.284259      3.194825
  H      -5.363118     -7.585236      4.217607
  H      -5.438079     -6.305355      1.440736
  H      -4.779534     -7.915449      1.838781
  H      -3.197333     -3.727233      0.279343
  H      -4.689973     -4.231855      1.052227
  H      -1.976157     -5.595338      1.368209
  H      -3.317201     -6.250267      0.384010
  C       1.608521      0.213621      1.307015
  C       0.501348     -0.750329      1.740716
  C      -0.568711     -1.078697      0.675680
  C      -1.345350      0.194808      0.293335
  C       0.120078     -1.597510     -0.603970
  C      -1.536560     -2.238684      1.086578
  C      -2.326275     -2.326796      2.422561
  C      -1.351315     -2.500224      3.602212
  C      -3.191070     -1.071142      2.625840
  C      -7.480501     -2.559797      0.838260
  C      -7.334372     -3.665205      1.883807
  C      -8.623714     -4.078325      2.625845
  C      -9.262067     -2.863851      3.325494
  C      -9.655131     -4.620367      1.615315
  C      -8.364154     -5.251754      3.615867
  C      -7.208373     -5.273249      4.665948
  C      -7.518426     -6.434258      5.644942
  C      -7.219666     -4.001063      5.511601
  C      -0.643205     -2.705219      9.954012
  C      -1.199259     -3.260606      8.641685
  C      -0.535868     -4.554364      8.103424
  C      -0.660768     -5.696507      9.121412
  C       0.963205     -4.286254      7.865908
  C      -1.117602     -4.912249      6.702949
  C      -2.503129     -5.582700      6.448772
  C      -3.644369     -4.915862      7.215645
  C      -2.514104     -7.078415      6.845319
  H       1.203697      1.180524      0.974836
  H       2.285856      0.415052      2.149712
  H       2.217742     -0.194110      0.488294
  H       0.961430     -1.693201      2.079469
  H      -0.001555     -0.321287      2.619535
  H      -2.177962     -0.046696     -0.384686
  H      -1.762548      0.708703      1.168422
  H      -0.689920      0.906110     -0.229901
  H       0.753394     -2.471638     -0.387206
  H       0.747897     -0.823325     -1.066448
  H      -0.632589     -1.901117     -1.347703
  H      -2.266124     -2.242785      0.263690
  H      -0.965353     -3.180167      1.000119
  H      -0.900530     -1.550195      3.912638
  H      -0.543935     -3.200507      3.342632
  H      -1.878861     -2.924923      4.463792
  H      -3.864047     -1.230882      3.476494
  H      -2.579299     -0.181316      2.829496
  H      -3.806644     -0.875473      1.735853
  H      -6.507899     -2.355617      0.366292
  H      -8.183484     -2.831291      0.037483
  H      -7.828725     -1.618077      1.286418
  H      -6.584024     -3.355021      2.625503
  H      -6.917052     -4.565137      1.401565
  H      -9.676918     -2.164407      2.585455
  H     -10.089701     -3.184679      3.976529
  H      -8.544234     -2.308507      3.940955
  H     -10.552393     -4.986693      2.137868
  H      -9.236101     -5.457295      1.035255
  H      -9.977758     -3.841375      0.910488
  H      -8.263706     -6.164550      3.004880
  H      -9.301639     -5.391972      4.181617
  H      -6.671946     -6.576352      6.332708
  H      -7.708852     -7.384820      5.127868
  H      -8.411472     -6.196456      6.240375
  H      -8.236757     -3.833893      5.893052
  H      -6.538506     -4.105434      6.366274
  H      -6.899737     -3.122251      4.944880
  H      -0.728748     -3.430920     10.775985
  H       0.414289     -2.416912      9.871863
  H      -1.203327     -1.807303     10.253367
  H      -1.111667     -2.489965      7.856362
  H      -2.275517     -3.438673      8.769797
  H      -0.271213     -6.637518      8.706118
  H      -1.702748     -5.864409      9.428674
  H      -0.080568     -5.472259     10.028470
  H       1.460060     -5.188850      7.479269
  H       1.474569     -3.996038      8.794492
  H       1.106716     -3.479337      7.130229
  H      -0.370819     -5.556802      6.209395
  H      -1.129002     -3.974737      6.124726
  H      -3.527697     -5.081708      8.294589
  H      -3.698308     -3.840646      7.013667
  H      -4.602624     -5.360447      6.906913
  H      -3.424053     -7.551118      6.447403
  H      -1.641561     -7.627184      6.465464
  H      -2.521676     -7.193528      7.935598
  N      -4.507180     -2.920177      4.910991
  H      -4.591420     -1.994671      5.329355
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.824821908427
  N      -3.218674     -3.528260      2.419745
  C      -3.606606     -4.184685      1.180958
  C      -3.089529     -5.615670      1.246706
  N      -3.638088     -6.217821      2.479434
  C      -4.924152     -6.887236      2.223465
  C      -5.766612     -6.885799      3.480554
  N      -5.876978     -5.531087      4.032548
  Mo     -4.185675     -4.414579      4.028332
  N      -2.767230     -5.454093      4.965101
  C      -1.839248     -6.191221      4.103496
  C      -2.659011     -7.077093      3.176024
  H      -1.138863     -6.818065      4.675510
  H      -1.221952     -5.493628      3.507899
  H      -3.208631     -7.808130      3.785317
  H      -2.034414     -7.628984      2.449290
  H      -6.750936     -7.303295      3.211881
  H      -5.336979     -7.586266      4.224861
  H      -5.449045     -6.310989      1.448019
  H      -4.772894     -7.914527      1.839183
  H      -3.224231     -3.703169      0.271794
  H      -4.707345     -4.207892      1.059929
  H      -1.994219     -5.584019      1.326539
  H      -3.356305     -6.226983      0.364104
  C       1.658180      0.164362      1.314129
  C       0.527703     -0.770190      1.752390
  C      -0.539370     -1.093013      0.682780
  C      -1.299510      0.186539      0.288296
  C       0.151474     -1.627113     -0.589542
  C      -1.521352     -2.241148      1.093607
  C      -2.340443     -2.309021      2.415120
  C      -1.384378     -2.446283      3.615322
  C      -3.224470     -1.060774      2.576455
  C      -7.501019     -2.547793      0.868084
  C      -7.347382     -3.659478      1.905798
  C      -8.633207     -4.089673      2.643286
  C      -9.282925     -2.886342      3.352447
  C      -9.658989     -4.633410      1.628164
  C      -8.362769     -5.267734      3.624594
  C      -7.206983     -5.286639      4.674650
  C      -7.511664     -6.451653      5.650892
  C      -7.221268     -4.018076      5.526058
  C      -0.656083     -2.713243      9.963071
  C      -1.209827     -3.259196      8.645664
  C      -0.543472     -4.547069      8.097677
  C      -0.664008     -5.696851      9.107767
  C       0.954566     -4.272507      7.861272
  C      -1.123655     -4.897673      6.694583
  C      -2.505987     -5.571405      6.431118
  C      -3.651713     -4.915073      7.200657
  C      -2.514355     -7.070135      6.816398
  H       1.275559      1.131600      0.957066
  H       2.328364      0.370269      2.161516
  H       2.269548     -0.271772      0.511811
  H       0.965489     -1.716820      2.109958
  H       0.025563     -0.317403      2.619855
  H      -2.129301     -0.049707     -0.395186
  H      -1.718309      0.708368      1.157927
  H      -0.632638      0.888919     -0.232851
  H       0.774747     -2.506227     -0.363130
  H       0.789915     -0.862476     -1.053538
  H      -0.599697     -1.928319     -1.335820
  H      -2.233119     -2.255532      0.255605
  H      -0.952718     -3.186372      1.033259
  H      -0.942249     -1.484117      3.900052
  H      -0.569845     -3.149893      3.389723
  H      -1.919601     -2.844609      4.484938
  H      -3.918634     -1.214594      3.412084
  H      -2.629190     -0.159812      2.779896
  H      -3.817870     -0.888809      1.666446
  H      -6.528415     -2.329470      0.402292
  H      -8.197755     -2.820356      0.062089
  H      -7.861111     -1.613413      1.322450
  H      -6.601678     -3.346470      2.651200
  H      -6.920018     -4.552231      1.418936
  H      -9.706369     -2.186083      2.617834
  H     -10.106132     -3.220168      4.002685
  H      -8.569743     -2.327758      3.970436
  H     -10.554068     -5.009754      2.147523
  H      -9.232673     -5.463657      1.043618
  H      -9.986644     -3.852470      0.927714
  H      -8.253284     -6.175388      3.007356
  H      -9.299118     -5.420823      4.189136
  H      -6.663677     -6.592730      6.337166
  H      -7.698432     -7.401145      5.130456
  H      -8.405105     -6.219456      6.247871
  H      -8.237997     -3.858886      5.912193
  H      -6.536795     -4.122776      6.378222
  H      -6.907780     -3.134002      4.963587
  H      -0.745358     -3.444118     10.780165
  H       0.402320     -2.426535      9.885762
  H      -1.215423     -1.816107     10.266438
  H      -1.123699     -2.481374      7.867149
  H      -2.285903     -3.439761      8.771677
  H      -0.272001     -6.633700      8.685184
  H      -1.705574     -5.869899      9.413800
  H      -0.084425     -5.477743     10.016546
  H       1.454763     -5.171590      7.470492
  H       1.465201     -3.984582      8.791097
  H       1.094757     -3.461782      7.129032
  H      -0.373741     -5.535791      6.197402
  H      -1.137688     -3.956139      6.122694
  H      -3.534627     -5.093367      8.277803
  H      -3.707478     -3.837597      7.011811
  H      -4.608642     -5.358625      6.886804
  H      -3.426844     -7.539050      6.419477
  H      -1.644057     -7.616476      6.427776
  H      -2.516095     -7.194129      7.905775
  N      -4.514192     -2.908234      4.902812
  H      -4.589997     -1.987565      5.330731
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.825288242680
  N      -3.216849     -3.520902      2.413184
  C      -3.622504     -4.166085      1.173894
  C      -3.110231     -5.600047      1.224460
  N      -3.640687     -6.206941      2.464217
  C      -4.924439     -6.886138      2.223824
  C      -5.755048     -6.886378      3.488863
  N      -5.871932     -5.529588      4.037442
  Mo     -4.190459     -4.402802      4.019769
  N      -2.765234     -5.438786      4.947716
  C      -1.832838     -6.166530      4.082405
  C      -2.648524     -7.056637      3.153282
  H      -1.128612     -6.792327      4.650989
  H      -1.218756     -5.464723      3.488471
  H      -3.187464     -7.794199      3.764439
  H      -2.022858     -7.600795      2.421950
  H      -6.737211     -7.314760      3.230789
  H      -5.311390     -7.579242      4.231903
  H      -5.462579     -6.315923      1.452681
  H      -4.771462     -7.913462      1.840114
  H      -3.248343     -3.679267      0.263388
  H      -4.724303     -4.184928      1.063306
  H      -2.013513     -5.575151      1.285629
  H      -3.396068     -6.204197      0.343261
  C       1.710170      0.108881      1.340306
  C       0.557029     -0.798404      1.777294
  C      -0.506035     -1.110903      0.700533
  C      -1.248203      0.176219      0.297729
  C       0.187805     -1.656941     -0.565147
  C      -1.502834     -2.246942      1.107363
  C      -2.358817     -2.292195      2.408241
  C      -1.430793     -2.388527      3.634260
  C      -3.264959     -1.054493      2.520234
  C      -7.534792     -2.543228      0.883942
  C      -7.367975     -3.656445      1.918033
  C      -8.646723     -4.101261      2.657870
  C      -9.305665     -2.906691      3.373988
  C      -9.670233     -4.651827      1.644399
  C      -8.360934     -5.279382      3.634392
  C      -7.203265     -5.290384      4.682292
  C      -7.500786     -6.454662      5.661670
  C      -7.219302     -4.021338      5.533495
  C      -0.673704     -2.722996      9.966649
  C      -1.223989     -3.262665      8.644968
  C      -0.544640     -4.537361      8.083219
  C      -0.649050     -5.697470      9.083459
  C       0.949387     -4.244078      7.843812
  C      -1.126109     -4.882275      6.679554
  C      -2.504084     -5.563616      6.414165
  C      -3.652648     -4.918050      7.189379
  C      -2.505435     -7.063918      6.791273
  H       1.349590      1.076675      0.961992
  H       2.371982      0.316648      2.193826
  H       2.324143     -0.351777      0.553799
  H       0.972490     -1.749731      2.148998
  H       0.055537     -0.326443      2.634996
  H      -2.075409     -0.052126     -0.391671
  H      -1.667837      0.703955      1.163451
  H      -0.569457      0.870416     -0.219325
  H       0.799998     -2.542108     -0.331234
  H       0.838054     -0.901091     -1.027258
  H      -0.561137     -1.952802     -1.315827
  H      -2.192784     -2.276008      0.251661
  H      -0.936075     -3.194938      1.079168
  H      -1.004115     -1.413314      3.897533
  H      -0.603979     -3.088682      3.445073
  H      -1.977378     -2.763721      4.507158
  H      -3.983835     -1.203432      3.336991
  H      -2.690005     -0.140281      2.723549
  H      -3.830878     -0.910525      1.587753
  H      -6.564852     -2.312992      0.418357
  H      -8.229382     -2.820680      0.077617
  H      -7.904462     -1.614290      1.341994
  H      -6.623468     -3.337237      2.662232
  H      -6.932814     -4.543890      1.428115
  H      -9.741681     -2.209632      2.643425
  H     -10.121151     -3.251216      4.028460
  H      -8.594793     -2.341528      3.988744
  H     -10.561461     -5.035169      2.165478
  H      -9.238794     -5.478576      1.058502
  H     -10.004893     -3.872647      0.945186
  H      -8.242632     -6.183898      3.014151
  H      -9.294325     -5.444096      4.200848
  H      -6.650220     -6.591728      6.345698
  H      -7.685700     -7.405925      5.143788
  H      -8.393268     -6.224183      6.260672
  H      -8.235365     -3.868247      5.924224
  H      -6.530903     -4.122878      6.382981
  H      -6.912285     -3.134458      4.971485
  H      -0.756342     -3.461509     10.777667
  H       0.382174     -2.426507      9.890930
  H      -1.240758     -1.833246     10.277571
  H      -1.148918     -2.475712      7.874398
  H      -2.297882     -3.456310      8.771795
  H      -0.250239     -6.626612      8.650153
  H      -1.687915     -5.883122      9.391765
  H      -0.068098     -5.481656      9.992186
  H       1.458577     -5.134401      7.444434
  H       1.460147     -3.957358      8.774042
  H       1.077510     -3.426191      7.117202
  H      -0.373500     -5.511671      6.175355
  H      -1.148356     -3.936754      6.114096
  H      -3.531818     -5.107815      8.264514
  H      -3.711888     -3.838841      7.012665
  H      -4.608323     -5.362176      6.873263
  H      -3.421639     -7.531584      6.401058
  H      -1.638440     -7.607502      6.391317
  H      -2.495956     -7.193260      7.880059
  N      -4.520203     -2.900178      4.900266
  H      -4.586709     -1.986866      5.343549
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.825833939744
  N      -3.223321     -3.512862      2.405787
  C      -3.638545     -4.146977      1.165113
  C      -3.130828     -5.583785      1.204004
  N      -3.648499     -6.196799      2.447558
  C      -4.930115     -6.883221      2.219950
  C      -5.747695     -6.882453      3.493132
  N      -5.869550     -5.523350      4.037630
  Mo     -4.194144     -4.390654      4.009328
  N      -2.769609     -5.428192      4.934102
  C      -1.835571     -6.147286      4.062165
  C      -2.646308     -7.038944      3.130305
  H      -1.127567     -6.773642      4.625742
  H      -1.225406     -5.439722      3.470565
  H      -3.176150     -7.783585      3.741036
  H      -2.018061     -7.574337      2.395027
  H      -6.728753     -7.320053      3.248696
  H      -5.288092     -7.565469      4.235653
  H      -5.479508     -6.319067      1.452051
  H      -4.775004     -7.911250      1.838939
  H      -3.266894     -3.653469      0.256541
  H      -4.741069     -4.161359      1.060781
  H      -2.033291     -5.565316      1.252135
  H      -3.431805     -6.180256      0.322986
  C       1.758389      0.052660      1.393769
  C       0.582691     -0.829949      1.821653
  C      -0.472951     -1.127958      0.733113
  C      -1.192185      0.168526      0.320193
  C       0.228350     -1.685955     -0.523210
  C      -1.486441     -2.250962      1.131424
  C      -2.384956     -2.274600      2.405630
  C      -1.494562     -2.328072      3.660800
  C      -3.316250     -1.051691      2.465265
  C      -7.571927     -2.553775      0.883427
  C      -7.391371     -3.663774      1.919009
  C      -8.662834     -4.115990      2.666033
  C      -9.326773     -2.924770      3.383358
  C      -9.686906     -4.676916      1.659086
  C      -8.362488     -5.289469      3.643356
  C      -7.201634     -5.289482      4.687503
  C      -7.489108     -6.451106      5.672581
  C      -7.219649     -4.017357      5.534521
  C      -0.657931     -2.719465      9.952155
  C      -1.217980     -3.257108      8.633521
  C      -0.537031     -4.525840      8.060650
  C      -0.626800     -5.690295      9.057364
  C       0.953238     -4.223631      7.810116
  C      -1.127351     -4.868663      6.660193
  C      -2.502612     -5.558569      6.399890
  C      -3.654413     -4.923396      7.180215
  C      -2.495580     -7.059458      6.770142
  H       1.420451      1.022106      0.998875
  H       2.409651      0.258475      2.255795
  H       2.376485     -0.427584      0.622266
  H       0.975593     -1.787055      2.203232
  H       0.080152     -0.343509      2.670444
  H      -2.016465     -0.049615     -0.375953
  H      -1.611621      0.704531      1.180858
  H      -0.498810      0.851673     -0.192280
  H       0.825912     -2.578928     -0.280665
  H       0.894555     -0.940073     -0.978755
  H      -0.515435     -1.973164     -1.282296
  H      -2.151381     -2.297395      0.256708
  H      -0.922239     -3.200996      1.139455
  H      -1.088931     -1.339880      3.908608
  H      -0.651998     -3.018744      3.508460
  H      -2.057008     -2.685346      4.530822
  H      -4.058715     -1.200076      3.261990
  H      -2.766532     -0.122037      2.668277
  H      -3.853603     -0.937914      1.511607
  H      -6.606064     -2.317306      0.412840
  H      -8.268299     -2.838457      0.081127
  H      -7.946501     -1.626802      1.341503
  H      -6.644736     -3.337589      2.658226
  H      -6.953054     -4.549419      1.428275
  H      -9.774625     -2.234183      2.653613
  H     -10.134359     -3.273987      4.045111
  H      -8.615724     -2.351634      3.990470
  H     -10.574198     -5.062213      2.185513
  H      -9.253263     -5.504456      1.075926
  H     -10.027856     -3.902879      0.957168
  H      -8.237664     -6.193423      3.023946
  H      -9.292131     -5.461260      4.214047
  H      -6.635256     -6.581544      6.353799
  H      -7.672314     -7.406084      5.160857
  H      -8.380048     -6.221066      6.274027
  H      -8.235096     -3.868530      5.928730
  H      -6.527631     -4.113949      6.381613
  H      -6.918284     -3.129696      4.970466
  H      -0.731012     -3.460859     10.761504
  H       0.396047     -2.418539      9.867668
  H      -1.225902     -1.832883     10.270488
  H      -1.154136     -2.466249      7.865873
  H      -2.289329     -3.456828      8.770140
  H      -0.230300     -6.616633      8.615901
  H      -1.661993     -5.879919      9.375572
  H      -0.037257     -5.476777      9.961070
  H       1.463961     -5.109349      7.402464
  H       1.470207     -3.938181      8.737371
  H       1.070729     -3.401681      7.086201
  H      -0.375413     -5.492241      6.147742
  H      -1.158101     -3.921312      6.098030
  H      -3.532341     -5.122996      8.253594
  H      -3.717931     -3.843081      7.013366
  H      -4.607656     -5.369499      6.860049
  H      -3.414736     -7.527630      6.387224
  H      -1.631488     -7.599841      6.359628
  H      -2.475008     -7.191899      7.858325
  N      -4.531128     -2.895107      4.901007
  H      -4.587327     -1.991961      5.365323
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.826348666836
  N      -3.228393     -3.509223      2.399563
  C      -3.653423     -4.129566      1.156993
  C      -3.153010     -5.569888      1.183580
  N      -3.659348     -6.188695      2.429560
  C      -4.941263     -6.878050      2.214018
  C      -5.745481     -6.878070      3.495536
  N      -5.870186     -5.518702      4.040849
  Mo     -4.197046     -4.383465      3.999993
  N      -2.769932     -5.422821      4.917796
  C      -1.839298     -6.134347      4.035745
  C      -2.648529     -7.026141      3.104661
  H      -1.125132     -6.760199      4.592354
  H      -1.237118     -5.420336      3.443097
  H      -3.169500     -7.777791      3.714437
  H      -2.019064     -7.553030      2.364400
  H      -6.727093     -7.320809      3.264215
  H      -5.271198     -7.554280      4.235099
  H      -5.499950     -6.316113      1.451199
  H      -4.786060     -7.906168      1.833203
  H      -3.282627     -3.628874      0.251639
  H      -4.756955     -4.137103      1.059491
  H      -2.054971     -5.558903      1.219459
  H      -3.469011     -6.158297      0.302592
  C       1.811892     -0.015014      1.447200
  C       0.615652     -0.874819      1.864930
  C      -0.439810     -1.146727      0.768759
  C      -1.135271      0.163784      0.361142
  C       0.260250     -1.708837     -0.486578
  C      -1.470744     -2.256550      1.155426
  C      -2.407735     -2.260595      2.402816
  C      -1.556758     -2.271846      3.683418
  C      -3.361895     -1.052617      2.409600
  C      -7.604033     -2.566643      0.884558
  C      -7.411822     -3.673779      1.921481
  C      -8.677104     -4.127758      2.678231
  C      -9.340731     -2.936238      3.395015
  C      -9.704991     -4.696577      1.679808
  C      -8.366074     -5.296737      3.657608
  C      -7.200875     -5.288972      4.696681
  C      -7.478231     -6.449333      5.685576
  C      -7.219243     -4.014698      5.540532
  C      -0.678866     -2.712755      9.933939
  C      -1.231539     -3.254726      8.613837
  C      -0.529745     -4.508809      8.034091
  C      -0.599808     -5.679095      9.025451
  C       0.955007     -4.181926      7.781279
  C      -1.119729     -4.853727      6.634655
  C      -2.490184     -5.555420      6.381052
  C      -3.642230     -4.929651      7.169289
  C      -2.469670     -7.056322      6.747357
  H       1.496415      0.960844      1.049491
  H       2.459426      0.178085      2.314896
  H       2.427174     -0.507072      0.680936
  H       0.987009     -1.841688      2.243466
  H       0.119554     -0.381965      2.713359
  H      -1.962405     -0.036207     -0.336882
  H      -1.546145      0.702477      1.224441
  H      -0.429565      0.837607     -0.146638
  H       0.840997     -2.613494     -0.246581
  H       0.942440     -0.971853     -0.932723
  H      -0.483221     -1.978095     -1.252439
  H      -2.112362     -2.315768      0.264066
  H      -0.912254     -3.209161      1.194936
  H      -1.169274     -1.272352      3.914757
  H      -0.702313     -2.955216      3.569729
  H      -2.138256     -2.610342      4.548283
  H      -4.121713     -1.200086      3.190358
  H      -2.837858     -0.107024      2.606406
  H      -3.876052     -0.969796      1.439911
  H      -6.642659     -2.327754      0.406318
  H      -8.305137     -2.856136      0.088209
  H      -7.978799     -1.640073      1.343080
  H      -6.660369     -3.344164      2.654252
  H      -6.975196     -4.559273      1.428847
  H      -9.797767     -2.251393      2.665586
  H     -10.141313     -3.285646      4.065051
  H      -8.626952     -2.357232      3.993154
  H     -10.588639     -5.080754      2.213025
  H      -9.272615     -5.526491      1.099209
  H     -10.051075     -3.927268      0.975255
  H      -8.238786     -6.201078      3.039502
  H      -9.292120     -5.471613      4.233162
  H      -6.620532     -6.574874      6.362702
  H      -7.661332     -7.406845      5.178610
  H      -8.366747     -6.219864      6.290885
  H      -8.233463     -3.867759      5.938505
  H      -6.523498     -4.108316      6.384864
  H      -6.922269     -3.127193      4.974093
  H      -0.738160     -3.458462     10.740370
  H       0.369431     -2.393091      9.848800
  H      -1.261802     -1.837460     10.256354
  H      -1.182794     -2.459545      7.849600
  H      -2.299031     -3.474739      8.751601
  H      -0.192556     -6.597885      8.578209
  H      -1.631294     -5.884185      9.346259
  H      -0.010086     -5.461872      9.928100
  H       1.478402     -5.057155      7.367256
  H       1.469971     -3.893556      8.708696
  H       1.057707     -3.354124      7.061793
  H      -0.364441     -5.469583      6.118033
  H      -1.161268     -3.905683      6.074700
  H      -3.516300     -5.133332      8.241537
  H      -3.712035     -3.848993      7.007657
  H      -4.593530     -5.379691      6.849045
  H      -3.389758     -7.529631      6.373200
  H      -1.606767     -7.590431      6.326223
  H      -2.436696     -7.190026      7.835095
  N      -4.535255     -2.891698      4.897816
  H      -4.577191     -1.999355      5.383170
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.826896219945
  N      -3.239560     -3.507581      2.403086
  C      -3.670349     -4.109311      1.154858
  C      -3.177387     -5.552880      1.167356
  N      -3.676385     -6.180988      2.411446
  C      -4.958106     -6.871975      2.201615
  C      -5.752704     -6.878702      3.489207
  N      -5.882124     -5.522148      4.039867
  Mo     -4.210327     -4.383659      3.993788
  N      -2.778729     -5.422941      4.903730
  C      -1.851846     -6.124054      4.009730
  C      -2.658945     -7.015955      3.079443
  H      -1.128222     -6.746429      4.558253
  H      -1.262650     -5.400656      3.414879
  H      -3.171932     -7.776069      3.685419
  H      -2.026600     -7.533058      2.334584
  H      -6.734603     -7.324762      3.266179
  H      -5.266746     -7.551761      4.224067
  H      -5.522398     -6.308857      1.443971
  H      -4.801643     -7.898811      1.817806
  H      -3.295733     -3.599228      0.256135
  H      -4.774576     -4.108683      1.059911
  H      -2.079183     -5.547598      1.194975
  H      -3.503801     -6.131718      0.283825
  C       1.872783     -0.107937      1.533015
  C       0.652614     -0.942529      1.932469
  C      -0.406495     -1.167867      0.828423
  C      -1.070370      0.165205      0.444347
  C       0.286478     -1.723631     -0.433900
  C      -1.460734     -2.261849      1.193397
  C      -2.434839     -2.248353      2.412288
  C      -1.626363     -2.222837      3.717322
  C      -3.408107     -1.054482      2.364310
  C      -7.632965     -2.583453      0.883720
  C      -7.433479     -3.690082      1.920171
  C      -8.695543     -4.145362      2.682914
  C      -9.357911     -2.953795      3.399974
  C      -9.726306     -4.717765      1.689542
  C      -8.378827     -5.312642      3.662673
  C      -7.211537     -5.299076      4.698986
  C      -7.479779     -6.460557      5.688603
  C      -7.234206     -4.024149      5.541314
  C      -0.653610     -2.664856      9.876295
  C      -1.216816     -3.221463      8.566822
  C      -0.513771     -4.477221      7.991194
  C      -0.569241     -5.639306      8.992852
  C       0.966884     -4.144319      7.723433
  C      -1.113108     -4.836422      6.599105
  C      -2.480359     -5.551250      6.362453
  C      -3.632369     -4.934799      7.158541
  C      -2.441267     -7.051205      6.729776
  H       1.585378      0.882006      1.149019
  H       2.520744      0.054958      2.406536
  H       2.479300     -0.603586      0.762153
  H       0.997009     -1.926002      2.293285
  H       0.169323     -0.452319      2.789150
  H      -1.903396     -0.002081     -0.255044
  H      -1.466429      0.697978      1.318615
  H      -0.349542      0.830932     -0.052483
  H       0.843488     -2.646743     -0.208849
  H       0.989438     -0.995788     -0.862319
  H      -0.459061     -1.959530     -1.208623
  H      -2.078670     -2.324821      0.285510
  H      -0.913791     -3.219659      1.258281
  H      -1.253699     -1.214391      3.934947
  H      -0.763682     -2.901057      3.644251
  H      -2.232679     -2.544461      4.571646
  H      -4.182816     -1.199078      3.130665
  H      -2.908701     -0.093904      2.551117
  H      -3.901072     -1.001931      1.381492
  H      -6.674740     -2.342788      0.400039
  H      -8.337579     -2.875068      0.091400
  H      -8.007290     -1.657475      1.343501
  H      -6.678574     -3.360261      2.649245
  H      -6.998835     -4.574852      1.424595
  H      -9.819870     -2.271516      2.671431
  H     -10.154404     -3.302943      4.074920
  H      -8.641827     -2.372372      3.993005
  H     -10.607542     -5.101501      2.226861
  H      -9.295275     -5.548683      1.109514
  H     -10.075746     -3.950726      0.984246
  H      -8.249132     -6.216552      3.044458
  H      -9.303053     -5.490432      4.240111
  H      -6.619832     -6.580892      6.363585
  H      -7.659889     -7.419709      5.183804
  H      -8.367863     -6.234508      6.296010
  H      -8.248127     -3.879753      5.940723
  H      -6.536423     -4.115048      6.384272
  H      -6.941209     -3.136690      4.972968
  H      -0.701041     -3.403445     10.689926
  H       0.392006     -2.340667      9.777244
  H      -1.237631     -1.789591     10.196751
  H      -1.179208     -2.433277      7.794822
  H      -2.281211     -3.446472      8.717457
  H      -0.162291     -6.560252      8.549958
  H      -1.596461     -5.846052      9.325766
  H       0.028428     -5.411398      9.887597
  H       1.491195     -5.019568      7.310836
  H       1.488116     -3.846865      8.644391
  H       1.059248     -3.320880      6.997638
  H      -0.357611     -5.450669      6.080674
  H      -1.165694     -3.893015      6.032541
  H      -3.502023     -5.135582      8.230585
  H      -3.712751     -3.855075      6.995602
  H      -4.580708     -5.393335      6.841050
  H      -3.360302     -7.534525      6.366369
  H      -1.578019     -7.576907      6.298855
  H      -2.394734     -7.183039      7.817177
  N      -4.551259     -2.895456      4.896235
  H      -4.578193     -2.015448      5.404547
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.827476693330
  N      -3.253984     -3.503200      2.405000
  C      -3.691304     -4.086422      1.150649
  C      -3.203890     -5.531658      1.149230
  N      -3.693964     -6.168951      2.391332
  C      -4.974832     -6.863118      2.186332
  C      -5.761364     -6.881646      3.479386
  N      -5.898665     -5.530376      4.037386
  Mo     -4.229365     -4.384749      3.985694
  N      -2.785299     -5.418221      4.883880
  C      -1.862116     -6.105867      3.976736
  C      -2.668220     -7.000779      3.050473
  H      -1.124826     -6.720059      4.515906
  H      -1.292383     -5.370740      3.377096
  H      -3.171525     -7.770299      3.652464
  H      -2.033486     -7.507430      2.300097
  H      -6.742686     -7.331845      3.261326
  H      -5.265547     -7.554411      4.207836
  H      -5.543856     -6.297775      1.434258
  H      -4.816010     -7.887750      1.797471
  H      -3.313642     -3.567236      0.258495
  H      -4.796194     -4.078195      1.058416
  H      -2.105625     -5.528138      1.168403
  H      -3.537834     -6.103403      0.263765
  C       1.947575     -0.241772      1.628094
  C       0.699159     -1.046923      1.999403
  C      -0.367745     -1.197118      0.889317
  C      -0.984017      0.170001      0.551469
  C       0.308768     -1.735602     -0.389459
  C      -1.455766     -2.267269      1.222440
  C      -2.461007     -2.234608      2.415427
  C      -1.692025     -2.175246      3.740549
  C      -3.446322     -1.052221      2.315675
  C      -7.662266     -2.596271      0.897761
  C      -7.457458     -3.706837      1.928974
  C      -8.716914     -4.165125      2.696397
  C      -9.377242     -2.975462      3.417648
  C      -9.751492     -4.736327      1.706186
  C      -8.395543     -5.334911      3.671967
  C      -7.223666     -5.318669      4.702847
  C      -7.478477     -6.486273      5.688832
  C      -7.251309     -4.047363      5.549649
  C      -0.655333     -2.609916      9.818945
  C      -1.220126     -3.181817      8.517004
  C      -0.503116     -4.431189      7.943390
  C      -0.536935     -5.588659      8.950893
  C       0.971123     -4.079052      7.664844
  C      -1.106584     -4.805508      6.557077
  C      -2.466183     -5.539524      6.336785
  C      -3.619332     -4.939090      7.143022
  C      -2.397628     -7.038248      6.706675
  H       1.695822      0.770907      1.279921
  H       2.600413     -0.132295      2.506316
  H       2.537883     -0.729575      0.839959
  H       1.008875     -2.054833      2.322993
  H       0.235841     -0.572149      2.874851
  H      -1.826230      0.057334     -0.147543
  H      -1.355157      0.687291      1.446190
  H      -0.241382      0.824904      0.073017
  H       0.830872     -2.685330     -0.194320
  H       1.039747     -1.020477     -0.791440
  H      -0.441743     -1.917983     -1.173713
  H      -2.051897     -2.319351      0.299390
  H      -0.930338     -3.235713      1.302379
  H      -1.330617     -1.159207      3.943395
  H      -0.825243     -2.851270      3.711027
  H      -2.326336     -2.480017      4.581226
  H      -4.231770     -1.189711      3.072035
  H      -2.965472     -0.079987      2.488185
  H      -3.923430     -1.026723      1.324105
  H      -6.706778     -2.353289      0.409508
  H      -8.370919     -2.885393      0.108305
  H      -8.034519     -1.672100      1.362556
  H      -6.698982     -3.381082      2.656094
  H      -7.025650     -4.589165      1.426857
  H      -9.843490     -2.292764      2.692523
  H     -10.169795     -3.326195      4.096306
  H      -8.658981     -2.393893      4.007797
  H     -10.630023     -5.121861      2.246400
  H      -9.322512     -5.565661      1.122540
  H     -10.104868     -3.968399      1.003919
  H      -8.265795     -6.236681      3.050458
  H      -9.317569     -5.517032      4.251303
  H      -6.614319     -6.602136      6.358994
  H      -7.654206     -7.444691      5.181265
  H      -8.365279     -6.269228      6.301551
  H      -8.263863     -3.908351      5.953857
  H      -6.548986     -4.137624      6.388949
  H      -6.965731     -3.157819      4.981149
  H      -0.685546     -3.344521     10.636856
  H       0.384549     -2.271090      9.709934
  H      -1.249279     -1.741475     10.139558
  H      -1.198540     -2.398562      7.739525
  H      -2.279794     -3.421973      8.676511
  H      -0.118769     -6.505964      8.511125
  H      -1.558945     -5.808749      9.290936
  H       0.062599     -5.346943      9.840782
  H       1.504345     -4.948583      7.251814
  H       1.494205     -3.771351      8.581240
  H       1.048038     -3.257044      6.935776
  H      -0.346367     -5.412952      6.037393
  H      -1.175755     -3.866298      5.985707
  H      -3.481765     -5.133307      8.215078
  H      -3.717675     -3.861209      6.976970
  H      -4.562826     -5.411829      6.830801
  H      -3.310643     -7.539519      6.353313
  H      -1.529548     -7.548390      6.266978
  H      -2.337400     -7.167805      7.793749
  N      -4.574461     -2.896431      4.884768
  H      -4.587523     -2.027780      5.413672
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.828041704260
  N      -3.253592     -3.507433      2.410309
  C      -3.697209     -4.079052      1.151060
  C      -3.217608     -5.526072      1.141485
  N      -3.700980     -6.164266      2.385195
  C      -4.982680     -6.859014      2.182102
  C      -5.769838     -6.884999      3.474055
  N      -5.913811     -5.537161      4.037346
  Mo     -4.243068     -4.388912      3.984702
  N      -2.784935     -5.412668      4.874411
  C      -1.862878     -6.092700      3.961028
  C      -2.669697     -6.993059      3.040452
  H      -1.115172     -6.697663      4.495646
  H      -1.308660     -5.351498      3.354866
  H      -3.167019     -7.767006      3.641572
  H      -2.034232     -7.495539      2.287562
  H      -6.749758     -7.337329      3.252276
  H      -5.273750     -7.561184      4.199043
  H      -5.551197     -6.290502      1.432261
  H      -4.824256     -7.882376      1.789440
  H      -3.315747     -3.555917      0.262825
  H      -4.802112     -4.063118      1.058607
  H      -2.119298     -5.525949      1.151532
  H      -3.559087     -6.095169      0.257143
  C       1.991991     -0.319701      1.685780
  C       0.734056     -1.118350      2.038319
  C      -0.341678     -1.217002      0.930050
  C      -0.935549      0.169571      0.638392
  C       0.322330     -1.729678     -0.365888
  C      -1.444886     -2.277508      1.240591
  C      -2.475921     -2.227985      2.411249
  C      -1.744232     -2.126162      3.751684
  C      -3.474002     -1.062249      2.259368
  C      -7.688836     -2.599778      0.902700
  C      -7.478695     -3.713145      1.929479
  C      -8.735078     -4.174751      2.700666
  C      -9.394277     -2.987047      3.425969
  C      -9.772525     -4.744066      1.712194
  C      -8.410590     -5.347301      3.672414
  C      -7.237237     -5.332062      4.702205
  C      -7.488167     -6.505000      5.683739
  C      -7.269787     -4.065422      5.555259
  C      -0.637222     -2.577709      9.786719
  C      -1.207942     -3.156149      8.490560
  C      -0.489702     -4.405766      7.918004
  C      -0.512933     -5.558860      8.930535
  C       0.981632     -4.048703      7.630235
  C      -1.098310     -4.788143      6.535839
  C      -2.455571     -5.528532      6.323814
  C      -3.609502     -4.936810      7.134681
  C      -2.371660     -7.026910      6.696090
  H       1.753400      0.707695      1.373047
  H       2.651210     -0.248053      2.563281
  H       2.572015     -0.788596      0.878820
  H       1.030206     -2.141688      2.326100
  H       0.284566     -0.666595      2.932339
  H      -1.782024      0.095512     -0.060512
  H      -1.293718      0.662561      1.552494
  H      -0.182571      0.826563      0.179540
  H       0.826583     -2.694260     -0.199004
  H       1.066903     -1.017305     -0.747331
  H      -0.431442     -1.875139     -1.154770
  H      -2.021356     -2.330538      0.305154
  H      -0.927714     -3.248562      1.337829
  H      -1.392883     -1.101953      3.931784
  H      -0.876134     -2.800526      3.773217
  H      -2.406558     -2.409749      4.578727
  H      -4.268088     -1.189348      3.008881
  H      -3.010076     -0.078395      2.410188
  H      -3.937625     -1.069534      1.261319
  H      -6.735889     -2.354159      0.410760
  H      -8.400631     -2.887308      0.115480
  H      -8.060089     -1.677238      1.371616
  H      -6.718082     -3.389653      2.655242
  H      -7.047749     -4.593076      1.422679
  H      -9.864208     -2.303755      2.703857
  H     -10.183530     -3.339804      4.107453
  H      -8.675007     -2.404863      4.014333
  H     -10.649009     -5.131618      2.254278
  H      -9.345043     -5.571568      1.124836
  H     -10.129153     -3.974748      1.013063
  H      -8.280441     -6.247031      3.047630
  H      -9.332267     -5.533343      4.250985
  H      -6.623341     -6.619332      6.353300
  H      -7.659665     -7.461523      5.171265
  H      -8.376038     -6.294808      6.297336
  H      -8.282268     -3.930414      5.960791
  H      -6.566418     -4.156990      6.393618
  H      -6.987864     -3.173577      4.988664
  H      -0.660022     -3.309336     10.607529
  H       0.401069     -2.236407      9.670304
  H      -1.231344     -1.709741     10.108276
  H      -1.192981     -2.376688      7.709197
  H      -2.265737     -3.399449      8.656945
  H      -0.090058     -6.475489      8.493845
  H      -1.531860     -5.784262      9.275976
  H       0.088772     -5.308999      9.816808
  H       1.515742     -4.917607      7.216961
  H       1.508834     -3.736104      8.542565
  H       1.051632     -3.228872      6.898073
  H      -0.337320     -5.395057      6.016500
  H      -1.173335     -3.851922      5.960831
  H      -3.469140     -5.126268      8.207019
  H      -3.717931     -3.859948      6.966377
  H      -4.550397     -5.416926      6.824827
  H      -3.280425     -7.538479      6.346911
  H      -1.500328     -7.528366      6.252845
  H      -2.305290     -7.155825      7.782877
  N      -4.592736     -2.895061      4.871017
  H      -4.594279     -2.035257      5.414699
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.828641525814
  N      -3.256199     -3.505628      2.414984
  C      -3.704828     -4.067403      1.149746
  C      -3.231443     -5.515433      1.132234
  N      -3.709891     -6.155431      2.376854
  C      -4.991004     -6.852068      2.174004
  C      -5.777113     -6.887689      3.466879
  N      -5.927495     -5.543331      4.033437
  Mo     -4.257810     -4.389866      3.981054
  N      -2.785620     -5.404847      4.860372
  C      -1.864646     -6.078657      3.940639
  C      -2.675398     -6.984052      3.026908
  H      -1.106512     -6.675363      4.469177
  H      -1.325419     -5.333131      3.326728
  H      -3.169307     -7.759429      3.629138
  H      -2.042524     -7.485980      2.271284
  H      -6.754700     -7.344036      3.241258
  H      -5.280501     -7.568548      4.187316
  H      -5.559841     -6.280797      1.426543
  H      -4.832602     -7.873794      1.776784
  H      -3.317676     -3.540836      0.266061
  H      -4.809165     -4.043729      1.053823
  H      -2.133003     -5.517360      1.134329
  H      -3.577990     -6.082337      0.248609
  C       2.040852     -0.424183      1.764631
  C       0.766250     -1.210009      2.084171
  C      -0.314111     -1.236927      0.974758
  C      -0.869175      0.175465      0.737835
  C       0.337193     -1.718891     -0.339133
  C      -1.440252     -2.281481      1.253612
  C      -2.494073     -2.216324      2.403900
  C      -1.793288     -2.076241      3.757499
  C      -3.505093     -1.069720      2.208332
  C      -7.715891     -2.609711      0.910651
  C      -7.501602     -3.724453      1.934733
  C      -8.754456     -4.189406      2.709559
  C      -9.412863     -3.003634      3.438926
  C      -9.795164     -4.757708      1.723745
  C      -8.424829     -5.363633      3.677530
  C      -7.247324     -5.347232      4.702934
  C      -7.490532     -6.525626      5.681172
  C      -7.283563     -4.085010      5.562262
  C      -0.628081     -2.535641      9.741500
  C      -1.200447     -3.125039      8.451318
  C      -0.477232     -4.374394      7.884028
  C      -0.487727     -5.520350      8.904621
  C       0.990503     -4.010401      7.586140
  C      -1.090668     -4.769106      6.507599
  C      -2.445749     -5.515207      6.306496
  C      -3.598776     -4.930590      7.123207
  C      -2.347776     -7.012772      6.682706
  H       1.823803      0.621342      1.499937
  H       2.702924     -0.405744      2.642892
  H       2.610668     -0.867256      0.936129
  H       1.039128     -2.252221      2.325547
  H       0.329041     -0.789691      2.999088
  H      -1.716770      0.154502      0.036746
  H      -1.211754      0.641768      1.671608
  H      -0.096368      0.827548      0.305519
  H       0.810832     -2.704232     -0.206636
  H       1.105572     -1.016282     -0.690305
  H      -0.416567     -1.811431     -1.135921
  H      -1.997713     -2.326080      0.306278
  H      -0.937284     -3.258763      1.361208
  H      -1.449494     -1.045721      3.917034
  H      -0.926846     -2.749365      3.828310
  H      -2.483595     -2.341440      4.567457
  H      -4.303995     -1.186513      2.954981
  H      -3.055897     -0.076185      2.334915
  H      -3.959928     -1.110208      1.207046
  H      -6.764784     -2.362429      0.415820
  H      -8.430060     -2.896482      0.125226
  H      -8.086388     -1.687963      1.381936
  H      -6.739729     -3.401611      2.659478
  H      -7.070168     -4.602678      1.425286
  H      -9.886434     -2.320130      2.719317
  H     -10.199060     -3.358428      4.122975
  H      -8.693226     -2.420219      4.025710
  H     -10.668861     -5.147948      2.268550
  H      -9.369038     -5.583126      1.132368
  H     -10.156225     -3.987290      1.028086
  H      -8.295478     -6.262069      3.050415
  H      -9.344728     -5.553604      4.257707
  H      -6.623533     -6.636324      6.348668
  H      -7.656208     -7.480693      5.164015
  H      -8.378802     -6.324373      6.297061
  H      -8.295201     -3.955754      5.971677
  H      -6.576761     -4.176350      6.397832
  H      -7.007886     -3.190251      4.996914
  H      -0.643134     -3.262525     10.566744
  H       0.407910     -2.189285      9.619141
  H      -1.225421     -1.669108     10.061034
  H      -1.192468     -2.351127      7.664382
  H      -2.256471     -3.373176      8.622574
  H      -0.057172     -6.436226      8.473705
  H      -1.503332     -5.752963      9.254957
  H       0.114299     -5.258816      9.787368
  H       1.527352     -4.878678      7.174879
  H       1.521270     -3.689517      8.493532
  H       1.051916     -3.194544      6.848762
  H      -0.330012     -5.377619      5.989604
  H      -1.171143     -3.837225      5.926266
  H      -3.451396     -5.113567      8.195706
  H      -3.717775     -3.855082      6.951069
  H      -4.537930     -5.418837      6.820221
  H      -3.252834     -7.533993      6.338098
  H      -1.473538     -7.507285      6.237290
  H      -2.275745     -7.139555      7.769375
  N      -4.620820     -2.895866      4.861564
  H      -4.612189     -2.045927      5.424191
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.829325942495
  N      -3.254087     -3.499650      2.418098
  C      -3.707564     -4.056909      1.148502
  C      -3.238810     -5.504949      1.125444
  N      -3.713924     -6.145912      2.371468
  C      -4.992931     -6.846696      2.169122
  C      -5.777117     -6.889548      3.464994
  N      -5.931638     -5.547387      4.030955
  Mo     -4.265379     -4.388439      3.976707
  N      -2.781762     -5.396586      4.845724
  C      -1.860271     -6.067227      3.923201
  C      -2.677536     -6.976136      3.015357
  H      -1.095353     -6.659165      4.446721
  H      -1.330251     -5.320531      3.302686
  H      -3.170567     -7.748929      3.621740
  H      -2.051009     -7.481899      2.257024
  H      -6.751643     -7.351267      3.235523
  H      -5.281078     -7.575481      4.181317
  H      -5.563945     -6.275549      1.423130
  H      -4.834311     -7.867339      1.768855
  H      -3.314648     -3.529221      0.267884
  H      -4.810825     -4.025987      1.047598
  H      -2.140184     -5.508528      1.120993
  H      -3.588333     -6.071165      0.242890
  C       2.093361     -0.549676      1.808488
  C       0.805004     -1.325597      2.094229
  C      -0.294254     -1.251568      1.003767
  C      -0.808841      0.188882      0.865078
  C       0.321723     -1.672148     -0.347227
  C      -1.442591     -2.279968      1.247506
  C      -2.504370     -2.204815      2.390297
  C      -1.816816     -2.036630      3.749791
  C      -3.522455     -1.071318      2.172080
  C      -7.734664     -2.626394      0.913948
  C      -7.517775     -3.739626      1.938744
  C      -8.766228     -4.204269      2.719612
  C      -9.421726     -3.017627      3.450814
  C      -9.812049     -4.773257      1.739535
  C      -8.430815     -5.376998      3.687012
  C      -7.248074     -5.357173      4.706855
  C      -7.484404     -6.537577      5.685843
  C      -7.286759     -4.096602      5.569050
  C      -0.649030     -2.496334      9.712077
  C      -1.214747     -3.096855      8.424291
  C      -0.479470     -4.341854      7.863188
  C      -0.476967     -5.482856      8.889334
  C       0.984384     -3.964775      7.561987
  C      -1.090221     -4.748630      6.489482
  C      -2.438953     -5.505523      6.290847
  C      -3.595637     -4.934756      7.111720
  C      -2.325265     -7.002973      6.665710
  H       1.896440      0.516530      1.622246
  H       2.769564     -0.607471      2.674360
  H       2.640347     -0.945273      0.941427
  H       1.054291     -2.388710      2.258935
  H       0.391793     -0.961093      3.043515
  H      -1.665280      0.239874      0.176406
  H      -1.122795      0.604790      1.832333
  H      -0.020412      0.842630      0.463923
  H       0.757444     -2.681798     -0.282181
  H       1.113867     -0.979080     -0.662828
  H      -0.442955     -1.684997     -1.138700
  H      -1.992467     -2.300671      0.294679
  H      -0.956670     -3.266883      1.345608
  H      -1.473622     -1.002979      3.890739
  H      -0.956645     -2.712231      3.856902
  H      -2.529472     -2.285698      4.544319
  H      -4.317741     -1.173199      2.925283
  H      -3.076026     -0.073405      2.270789
  H      -3.980979     -1.140231      1.173857
  H      -6.784754     -2.380861      0.415744
  H      -8.451830     -2.913274      0.131077
  H      -8.102592     -1.703276      1.384923
  H      -6.753788     -3.415461      2.660743
  H      -7.086904     -4.618562      1.429765
  H      -9.898416     -2.335321      2.731861
  H     -10.205112     -3.371633      4.138651
  H      -8.700782     -2.432170      4.034152
  H     -10.682670     -5.163710      2.289383
  H      -9.388855     -5.598776      1.145972
  H     -10.177457     -4.003163      1.045690
  H      -8.303846     -6.276505      3.060877
  H      -9.348113     -5.568339      4.271055
  H      -6.615054     -6.643389      6.351372
  H      -7.644652     -7.492548      5.166632
  H      -8.372693     -6.342732      6.303442
  H      -8.297641     -3.973326      5.982404
  H      -6.576293     -4.184753      6.401920
  H      -7.017910     -3.199619      5.003454
  H      -0.657649     -3.219733     10.540604
  H       0.383987     -2.140951      9.589280
  H      -1.254388     -1.633995     10.028070
  H      -1.213363     -2.326739      7.633484
  H      -2.268979     -3.353299      8.595073
  H      -0.033029     -6.394997      8.463680
  H      -1.489959     -5.727719      9.239137
  H       0.119801     -5.209672      9.772160
  H       1.529368     -4.829565      7.153761
  H       1.513522     -3.634845      8.467204
  H       1.036894     -3.151615      6.820858
  H      -0.325642     -5.353811      5.973505
  H      -1.178214     -3.819489      5.904375
  H      -3.440281     -5.116362      8.183468
  H      -3.727872     -3.860364      6.941082
  H      -4.531045     -5.433112      6.813550
  H      -3.224813     -7.533633      6.320459
  H      -1.445564     -7.487897      6.220179
  H      -2.251514     -7.130984      7.752221
  N      -4.648936     -2.898068      4.855414
  H      -4.630848     -2.057005      5.435948
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.829897308459
  N      -3.250335     -3.494136      2.419291
  C      -3.712223     -4.049900      1.150052
  C      -3.245512     -5.497575      1.119542
  N      -3.712361     -6.140163      2.369228
  C      -4.988083     -6.847323      2.168931
  C      -5.770602     -6.891923      3.464355
  N      -5.927169     -5.549612      4.031053
  Mo     -4.265657     -4.386350      3.977668
  N      -2.775255     -5.389708      4.837913
  C      -1.851273     -6.057321      3.915226
  C      -2.669989     -6.967833      3.007367
  H      -1.083885     -6.648325      4.436012
  H      -1.323228     -5.310175      3.293241
  H      -3.159248     -7.738908      3.619009
  H      -2.048691     -7.474690      2.245879
  H      -6.741920     -7.358965      3.232126
  H      -5.273991     -7.579552      4.178771
  H      -5.564658     -6.278703      1.425051
  H      -4.827671     -7.867001      1.766762
  H      -3.320961     -3.520167      0.269484
  H      -4.815180     -4.015758      1.051134
  H      -2.146852     -5.505043      1.104978
  H      -3.603223     -6.061251      0.239109
  C       2.146903     -0.691379      1.827010
  C       0.839261     -1.443582      2.085853
  C      -0.280276     -1.257965      1.028534
  C      -0.748663      0.204667      0.999553
  C       0.291816     -1.605445     -0.361211
  C      -1.451867     -2.268120      1.236968
  C      -2.520092     -2.192906      2.375386
  C      -1.842497     -1.995557      3.735635
  C      -3.550584     -1.074940      2.143563
  C      -7.757819     -2.639315      0.907028
  C      -7.532730     -3.749665      1.933100
  C      -8.774700     -4.216888      2.720445
  C      -9.431440     -3.030803      3.452183
  C      -9.822578     -4.792201      1.746555
  C      -8.430070     -5.385131      3.689369
  C      -7.245861     -5.362334      4.708112
  C      -7.480546     -6.543984      5.686468
  C      -7.286911     -4.102461      5.572379
  C      -0.667078     -2.465857      9.696891
  C      -1.227601     -3.075413      8.410933
  C      -0.480118     -4.313227      7.851283
  C      -0.463039     -5.452323      8.879685
  C       0.978983     -3.921336      7.545770
  C      -1.089461     -4.729545      6.480432
  C      -2.432278     -5.497351      6.284439
  C      -3.591050     -4.935054      7.108806
  C      -2.309281     -6.993410      6.659680
  H       1.980768      0.390877      1.720383
  H       2.837805     -0.831462      2.671589
  H       2.662851     -1.042176      0.922376
  H       1.054951     -2.523316      2.169081
  H       0.456459     -1.136535      3.067608
  H      -1.616182      0.331154      0.334997
  H      -1.028360      0.563541      1.999782
  H       0.053676      0.858564      0.626302
  H       0.684214     -2.635043     -0.376825
  H       1.107517     -0.925443     -0.643546
  H      -0.487174     -1.529356     -1.134777
  H      -1.997149     -2.258207      0.281091
  H      -0.984653     -3.265731      1.315911
  H      -1.501612     -0.958740      3.857010
  H      -0.985475     -2.670016      3.866609
  H      -2.567794     -2.229262      4.521664
  H      -4.344472     -1.170776      2.899701
  H      -3.111665     -0.071930      2.221998
  H      -4.008738     -1.169846      1.147079
  H      -6.810564     -2.392082      0.405108
  H      -8.477331     -2.929531      0.127325
  H      -8.126539     -1.716370      1.377915
  H      -6.766466     -3.420283      2.650534
  H      -7.100468     -4.628577      1.424920
  H      -9.914526     -2.352902      2.733026
  H     -10.210193     -3.385993      4.144739
  H      -8.710443     -2.440099      4.030276
  H     -10.689662     -5.183794      2.301363
  H      -9.399052     -5.618216      1.153762
  H     -10.193067     -4.025067      1.051999
  H      -8.301216     -6.285370      3.064944
  H      -9.344914     -5.578971      4.276692
  H      -6.611546     -6.647854      6.352929
  H      -7.636432     -7.498848      5.165581
  H      -8.370259     -6.352109      6.302539
  H      -8.298591     -3.985092      5.985931
  H      -6.576402     -4.189091      6.405394
  H      -7.021192     -3.202203      5.010208
  H      -0.667986     -3.187298     10.527297
  H       0.362312     -2.100351      9.572694
  H      -1.281106     -1.608964     10.011152
  H      -1.235884     -2.306267      7.619036
  H      -2.279210     -3.341711      8.583400
  H      -0.008199     -6.359638      8.454888
  H      -1.473132     -5.709009      9.229836
  H       0.130124     -5.171211      9.762415
  H       1.532451     -4.781067      7.138114
  H       1.507020     -3.583768      8.448928
  H       1.020608     -3.109323      6.802565
  H      -0.321873     -5.330418      5.963958
  H      -1.185790     -3.802351      5.893075
  H      -3.425173     -5.118384      8.178998
  H      -3.730967     -3.861174      6.942235
  H      -4.524717     -5.439843      6.817181
  H      -3.207611     -7.528319      6.317204
  H      -1.428107     -7.475058      6.213264
  H      -2.232139     -7.119693      7.746304
  N      -4.668579     -2.901577      4.858020
  H      -4.640605     -2.069099      5.453420
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.830210062853
  N      -3.237468     -3.496334      2.412147
  C      -3.690319     -4.063563      1.143836
  C      -3.226996     -5.511397      1.124531
  N      -3.707908     -6.148430      2.373415
  C      -4.980546     -6.859432      2.169223
  C      -5.762818     -6.895882      3.469210
  N      -5.913658     -5.551030      4.031568
  Mo     -4.259952     -4.385337      3.968803
  N      -2.779852     -5.393221      4.838583
  C      -1.853314     -6.072257      3.927168
  C      -2.673566     -6.980409      3.018279
  H      -1.094715     -6.669092      4.454196
  H      -1.312041     -5.332281      3.307554
  H      -3.171851     -7.738755      3.638731
  H      -2.058003     -7.500448      2.261708
  H      -6.734616     -7.362777      3.239509
  H      -5.267044     -7.582582      4.185248
  H      -5.559951     -6.297877      1.421903
  H      -4.816594     -7.880499      1.772567
  H      -3.288830     -3.539391      0.264250
  H      -4.791992     -4.027003      1.034395
  H      -2.128167     -5.525189      1.119268
  H      -3.580237     -6.077330      0.243960
  C       2.162263     -0.774405      1.793111
  C       0.847759     -1.523111      2.023237
  C      -0.294618     -1.239184      1.012538
  C      -0.739631      0.229038      1.099504
  C       0.232035     -1.493705     -0.414024
  C      -1.474318     -2.246591      1.193911
  C      -2.517530     -2.194262      2.356266
  C      -1.810803     -2.001342      3.707683
  C      -3.552753     -1.074672      2.153833
  C      -7.726053     -2.651267      0.908847
  C      -7.511793     -3.761967      1.937332
  C      -8.757411     -4.220226      2.723644
  C      -9.409273     -3.028762      3.451375
  C      -9.806916     -4.794216      1.751253
  C      -8.417530     -5.385430      3.696920
  C      -7.233125     -5.360915      4.714495
  C      -7.465701     -6.539792      5.695512
  C      -7.272642     -4.098381      5.575766
  C      -0.703257     -2.454604      9.702867
  C      -1.256334     -3.067989      8.415131
  C      -0.500775     -4.301010      7.857369
  C      -0.477923     -5.440295      8.885933
  C       0.956256     -3.900264      7.553550
  C      -1.105824     -4.722216      6.486735
  C      -2.445639     -5.495943      6.289947
  C      -3.607838     -4.931144      7.109039
  C      -2.323172     -6.988682      6.671565
  H       2.013567      0.315622      1.781445
  H       2.871375     -0.997176      2.603933
  H       2.646611     -1.058098      0.848257
  H       1.045619     -2.609204      2.013641
  H       0.491479     -1.291538      3.035597
  H      -1.614007      0.415398      0.459084
  H      -1.000287      0.519724      2.127136
  H       0.066278      0.897648      0.761154
  H       0.593405     -2.529458     -0.519273
  H       1.059900     -0.816129     -0.665424
  H      -0.564657     -1.336676     -1.156742
  H      -2.038872     -2.193635      0.250176
  H      -1.017890     -3.251295      1.225656
  H      -1.449291     -0.971097      3.823775
  H      -0.967002     -2.694174      3.822733
  H      -2.535023     -2.222605      4.496812
  H      -4.323831     -1.158986      2.933983
  H      -3.102761     -0.074481      2.207471
  H      -4.041697     -1.181489      1.172657
  H      -6.774755     -2.412369      0.410152
  H      -8.445638     -2.936404      0.127265
  H      -8.088629     -1.725025      1.377901
  H      -6.743822     -3.435231      2.654602
  H      -7.084687     -4.645159      1.431711
  H      -9.886653     -2.350540      2.728588
  H     -10.192144     -3.377680      4.142462
  H      -8.686151     -2.440854      4.029538
  H     -10.675731     -5.180666      2.306943
  H      -9.386254     -5.623728      1.161302
  H     -10.173356     -4.027247      1.054288
  H      -8.291260     -6.289143      3.077311
  H      -9.331672     -5.573196      4.287385
  H      -6.597072     -6.641029      6.362897
  H      -7.619142     -7.496663      5.177559
  H      -8.356181     -6.346533      6.309809
  H      -8.284730     -3.984322      5.989702
  H      -6.561610     -4.182605      6.408585
  H      -7.008473     -3.196993      5.014912
  H      -0.703363     -3.175638     10.533716
  H       0.324434     -2.083343      9.581812
  H      -1.323593     -1.601149     10.014133
  H      -1.266745     -2.297917      7.623976
  H      -2.307194     -3.338765      8.584793
  H      -0.013258     -6.343083      8.461994
  H      -1.487619     -5.706168      9.230818
  H       0.107987     -5.154910      9.772068
  H       1.516005     -4.756536      7.147311
  H       1.480871     -3.558604      8.457208
  H       0.992979     -3.088499      6.809730
  H      -0.336744     -5.321760      5.970702
  H      -1.204860     -3.796284      5.897712
  H      -3.434936     -5.109617      8.179169
  H      -3.749716     -3.858749      6.938197
  H      -4.540279     -5.441696      6.824819
  H      -3.220455     -7.524483      6.327705
  H      -1.439637     -7.473203      6.233003
  H      -2.251485     -7.107722      7.759633
  N      -4.685588     -2.904564      4.848728
  H      -4.648782     -2.075013      5.448627
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.830614456818
  N      -3.229639     -3.512842      2.411908
  C      -3.687020     -4.072884      1.144355
  C      -3.235710     -5.524931      1.121900
  N      -3.715962     -6.159965      2.371817
  C      -4.990770     -6.866269      2.168288
  C      -5.771991     -6.896741      3.463605
  N      -5.917665     -5.551160      4.030957
  Mo     -4.260432     -4.390352      3.971046
  N      -2.783575     -5.399014      4.842159
  C      -1.863040     -6.080211      3.927723
  C      -2.680455     -6.988710      3.020599
  H      -1.104545     -6.677282      4.454957
  H      -1.322689     -5.339816      3.307317
  H      -3.176441     -7.746596      3.643548
  H      -2.063188     -7.508025      2.265083
  H      -6.747203     -7.357487      3.237751
  H      -5.274897     -7.580318      4.181555
  H      -5.569713     -6.302124      1.422494
  H      -4.827858     -7.887412      1.771937
  H      -3.281803     -3.547535      0.267118
  H      -4.789620     -4.028849      1.038133
  H      -2.137302     -5.551593      1.111317
  H      -3.601946     -6.084038      0.242189
  C       2.184057     -0.831803      1.833115
  C       0.860826     -1.570294      2.047136
  C      -0.283075     -1.241234      1.051642
  C      -0.713894      0.226915      1.184707
  C       0.236115     -1.455183     -0.384636
  C      -1.470130     -2.244680      1.207950
  C      -2.535148     -2.197535      2.351895
  C      -1.861707     -1.968481      3.709820
  C      -3.589550     -1.100180      2.107682
  C      -7.741948     -2.651400      0.898205
  C      -7.520112     -3.761342      1.926514
  C      -8.764046     -4.220065      2.716428
  C      -9.415007     -3.028833      3.444642
  C      -9.814241     -4.796621      1.746545
  C      -8.422315     -5.384531      3.689986
  C      -7.240929     -5.360929      4.710428
  C      -7.473452     -6.541511      5.687673
  C      -7.282026     -4.099842      5.572925
  C      -0.677465     -2.435260      9.681359
  C      -1.240843     -3.054256      8.400491
  C      -0.483591     -4.283309      7.836300
  C      -0.442279     -5.420553      8.866607
  C       0.967365     -3.873170      7.516316
  C      -1.099566     -4.711875      6.472715
  C      -2.437692     -5.493955      6.291741
  C      -3.596625     -4.927357      7.114868
  C      -2.306852     -6.983370      6.678931
  H       2.051215      0.260328      1.855113
  H       2.893560     -1.089528      2.633023
  H       2.658936     -1.093745      0.877350
  H       1.045375     -2.657952      1.999884
  H       0.514608     -1.366383      3.068456
  H      -1.580507      0.441488      0.543189
  H      -0.981504      0.486609      2.219024
  H       0.100072      0.899000      0.874650
  H       0.583049     -2.491038     -0.527417
  H       1.072563     -0.781003     -0.615810
  H      -0.561106     -1.261613     -1.118277
  H      -2.020238     -2.186017      0.255829
  H      -1.019528     -3.251587      1.242500
  H      -1.498661     -0.936922      3.807883
  H      -1.022861     -2.662117      3.852526
  H      -2.600471     -2.166814      4.491698
  H      -4.367250     -1.179911      2.881364
  H      -3.161463     -0.089454      2.138042
  H      -4.065644     -1.242880      1.124873
  H      -6.794026     -2.410340      0.394672
  H      -8.464579     -2.938944      0.120528
  H      -8.104584     -1.726162      1.368826
  H      -6.749244     -3.433172      2.640018
  H      -7.094604     -4.644035      1.418711
  H      -9.895358     -2.351697      2.723060
  H     -10.195290     -3.377845      4.138457
  H      -8.689485     -2.440842      4.019539
  H     -10.682265     -5.182071      2.303881
  H      -9.393888     -5.627268      1.158196
  H     -10.181221     -4.031273      1.048145
  H      -8.292797     -6.287130      3.069433
  H      -9.336396     -5.573253      4.280070
  H      -6.607089     -6.643289      6.357616
  H      -7.625449     -7.498507      5.169889
  H      -8.365932     -6.348246      6.299416
  H      -8.294825     -3.987355      5.985483
  H      -6.572442     -4.186979      6.406759
  H      -7.016959     -3.196850      5.015805
  H      -0.665741     -3.154358     10.513672
  H       0.346766     -2.058912      9.548445
  H      -1.299332     -1.584396      9.996425
  H      -1.264287     -2.285074      7.608816
  H      -2.287665     -3.331544      8.582908
  H       0.024306     -6.320695      8.439485
  H      -1.446606     -5.692741      9.221854
  H       0.150193     -5.128913      9.746296
  H       1.528583     -4.726264      7.105755
  H       1.498888     -3.526021      8.413700
  H       0.990436     -3.062630      6.770711
  H      -0.332305     -5.309771      5.951950
  H      -1.208674     -3.789391      5.880432
  H      -3.417538     -5.100034      8.184791
  H      -3.741620     -3.856290      6.939846
  H      -4.528606     -5.442704      6.837821
  H      -3.205898     -7.523517      6.347465
  H      -1.426842     -7.467546      6.233297
  H      -2.223533     -7.095467      7.766884
  N      -4.688152     -2.906860      4.844232
  H      -4.638494     -2.089855      5.457304
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.830853854704
  N      -3.219382     -3.534955      2.415159
  C      -3.664677     -4.100332      1.148065
  C      -3.220794     -5.554524      1.135162
  N      -3.716892     -6.186408      2.380174
  C      -4.997270     -6.879715      2.171785
  C      -5.781261     -6.903808      3.464820
  N      -5.914933     -5.558226      4.037144
  Mo     -4.250418     -4.408083      3.979119
  N      -2.789322     -5.429457      4.861894
  C      -1.873923     -6.120665      3.950881
  C      -2.691946     -7.021712      3.039384
  H      -1.126163     -6.725982      4.484325
  H      -1.320493     -5.384899      3.336297
  H      -3.196686     -7.776385      3.658870
  H      -2.071579     -7.544537      2.288559
  H      -6.763125     -7.350227      3.241095
  H      -5.288958     -7.587832      4.185457
  H      -5.568415     -6.309219      1.425064
  H      -4.839635     -7.901693      1.776015
  H      -3.253513     -3.579023      0.272058
  H      -4.767719     -4.056779      1.036376
  H      -2.122796     -5.588399      1.137725
  H      -3.583319     -6.111174      0.251923
  C       2.162661     -0.769956      1.800348
  C       0.851519     -1.526932      2.027507
  C      -0.303446     -1.216814      1.039636
  C      -0.742427      0.249152      1.161824
  C       0.203149     -1.434441     -0.400915
  C      -1.482888     -2.228894      1.207364
  C      -2.531091     -2.213132      2.369184
  C      -1.845522     -2.004906      3.721448
  C      -3.596375     -1.116586      2.150417
  C      -7.714312     -2.630382      0.893616
  C      -7.496604     -3.741811      1.921363
  C      -8.747674     -4.202870      2.700290
  C      -9.404837     -3.013724      3.425362
  C      -9.788632     -4.776615      1.718651
  C      -8.417299     -5.371583      3.673930
  C      -7.244259     -5.357016      4.704380
  C      -7.490882     -6.535584      5.679291
  C      -7.285290     -4.096231      5.565451
  C      -0.658249     -2.428205      9.671236
  C      -1.231009     -3.057835      8.399539
  C      -0.479606     -4.293869      7.842204
  C      -0.435950     -5.421451      8.882900
  C       0.970829     -3.889163      7.512509
  C      -1.100546     -4.733855      6.483888
  C      -2.441781     -5.513867      6.311963
  C      -3.596698     -4.929606      7.127567
  C      -2.320356     -6.999932      6.714111
  H       2.016390      0.320438      1.819301
  H       2.881875     -1.015871      2.595199
  H       2.632568     -1.029077      0.841638
  H       1.052145     -2.611678      1.982834
  H       0.511868     -1.321182      3.050284
  H      -1.600039      0.456027      0.505647
  H      -1.028012      0.512650      2.189329
  H       0.072245      0.923546      0.859962
  H       0.550897     -2.469206     -0.547843
  H       1.034447     -0.758125     -0.643046
  H      -0.603336     -1.242900     -1.124810
  H      -2.049246     -2.157016      0.266031
  H      -1.027658     -3.234399      1.215947
  H      -1.468009     -0.980367      3.828856
  H      -1.013500     -2.711451      3.841489
  H      -2.572730     -2.201847      4.516901
  H      -4.361521     -1.210661      2.934146
  H      -3.177251     -0.102686      2.185644
  H      -4.087313     -1.250060      1.174202
  H      -6.764082     -2.385913      0.396371
  H      -8.431307     -2.918244      0.111145
  H      -8.082067     -1.707299      1.364118
  H      -6.731582     -3.414111      2.640562
  H      -7.067191     -4.622477      1.414060
  H      -9.879191     -2.334292      2.702428
  H     -10.190519     -3.364969      4.111639
  H      -8.683089     -2.428586      4.007595
  H     -10.662615     -5.162533      2.265859
  H      -9.363002     -5.606138      1.132840
  H     -10.147555     -4.009580      1.018105
  H      -8.286984     -6.272483      3.051391
  H      -9.336480     -5.557299      4.256688
  H      -6.630498     -6.644274      6.355434
  H      -7.648354     -7.492140      5.162996
  H      -8.385812     -6.333978      6.285227
  H      -8.300574     -3.976887      5.969579
  H      -6.583749     -4.189064      6.405394
  H      -7.010132     -3.195535      5.010602
  H      -0.642970     -3.139336     10.510011
  H       0.365582     -2.055109      9.528130
  H      -1.276806     -1.573305      9.981380
  H      -1.257458     -2.295782      7.601339
  H      -2.276753     -3.331684      8.591974
  H       0.025436     -6.326930      8.462020
  H      -1.438809     -5.686842      9.246546
  H       0.162394     -5.121850      9.755777
  H       1.528726     -4.747035      7.107857
  H       1.506093     -3.534319      8.404396
  H       0.992293     -3.085964      6.759238
  H      -0.334541     -5.337476      5.968106
  H      -1.209766     -3.817458      5.882805
  H      -3.423396     -5.091944      8.199727
  H      -3.732099     -3.859202      6.940750
  H      -4.531490     -5.440872      6.852538
  H      -3.221821     -7.538579      6.387373
  H      -1.443068     -7.493286      6.274171
  H      -2.239295     -7.101549      7.802969
  N      -4.671562     -2.920604      4.845532
  H      -4.618935     -2.103652      5.455429
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.831104829110
  N      -3.214712     -3.548536      2.413612
  C      -3.648503     -4.117465      1.142752
  C      -3.211111     -5.572748      1.139997
  N      -3.721044     -6.201439      2.380079
  C      -5.002843     -6.889699      2.168334
  C      -5.786505     -6.915397      3.464928
  N      -5.916741     -5.571196      4.036627
  Mo     -4.252321     -4.421306      3.974582
  N      -2.796057     -5.444744      4.865002
  C      -1.882782     -6.141721      3.956237
  C      -2.704785     -7.041581      3.046582
  H      -1.138053     -6.748278      4.492547
  H      -1.326530     -5.408327      3.341359
  H      -3.217303     -7.791582      3.665126
  H      -2.083905     -7.570761      2.300308
  H      -6.770718     -7.357402      3.243390
  H      -5.295135     -7.600586      4.185214
  H      -5.569337     -6.316427      1.420375
  H      -4.847183     -7.912131      1.772796
  H      -3.222880     -3.601792      0.270794
  H      -4.750270     -4.069423      1.017268
  H      -2.113322     -5.609525      1.154148
  H      -3.566193     -6.130246      0.254125
  C       2.164840     -0.834978      1.802853
  C       0.848701     -1.591614      2.001872
  C      -0.316847     -1.212950      1.050664
  C      -0.729403      0.251060      1.255048
  C       0.160022     -1.364902     -0.408315
  C      -1.508071     -2.213873      1.192784
  C      -2.540254     -2.217924      2.368190
  C      -1.845141     -2.014822      3.717545
  C      -3.615132     -1.128254      2.160445
  C      -7.668407     -2.620277      0.911959
  C      -7.468109     -3.738800      1.935497
  C      -8.730072     -4.196835      2.700065
  C      -9.386720     -3.007768      3.425370
  C      -9.765888     -4.758573      1.705662
  C      -8.415398     -5.373526      3.669654
  C      -7.244981     -5.367636      4.702961
  C      -7.496106     -6.548319      5.674552
  C      -7.285643     -4.110025      5.567534
  C      -0.667544     -2.389727      9.640251
  C      -1.240866     -3.033931      8.376189
  C      -0.483980     -4.270705      7.827167
  C      -0.428291     -5.388337      8.877767
  C       0.962481     -3.859022      7.487679
  C      -1.106753     -4.726826      6.475023
  C      -2.444148     -5.514725      6.313893
  C      -3.600282     -4.928825      7.125707
  C      -2.312498     -6.996235      6.730282
  H       2.032017      0.253255      1.893260
  H       2.892568     -1.138277      2.569658
  H       2.618733     -1.037165      0.823021
  H       1.037348     -2.673522      1.889167
  H       0.525678     -1.444529      3.039972
  H      -1.578562      0.511622      0.606595
  H      -1.017218      0.460666      2.294081
  H       0.099735      0.925469      0.996094
  H       0.474407     -2.399179     -0.619595
  H       1.006307     -0.699755     -0.627985
  H      -0.652767     -1.109594     -1.104705
  H      -2.084657     -2.101946      0.261496
  H      -1.065865     -3.224938      1.161728
  H      -1.448162     -0.997354      3.822088
  H      -1.027686     -2.738384      3.838821
  H      -2.576568     -2.198197      4.513306
  H      -4.362573     -1.217484      2.961186
  H      -3.200202     -0.112263      2.175988
  H      -4.127496     -1.272607      1.197020
  H      -6.711677     -2.378393      0.425505
  H      -8.379100     -2.899317      0.120786
  H      -8.035316     -1.697692      1.384008
  H      -6.708972     -3.420114      2.664630
  H      -7.038945     -4.618800      1.427141
  H      -9.850001     -2.321037      2.702371
  H     -10.180770     -3.358254      4.102236
  H      -8.666929     -2.430668      4.017811
  H     -10.646943     -5.142754      2.242520
  H      -9.339990     -5.586853      1.118387
  H     -10.114343     -3.985449      1.006738
  H      -8.289905     -6.272687      3.043741
  H      -9.338601     -5.555156      4.247112
  H      -6.636819     -6.661008      6.351368
  H      -7.656401     -7.503142      5.156142
  H      -8.390917     -6.346065      6.280618
  H      -8.301074     -3.988916      5.970401
  H      -6.585770     -4.206655      6.408454
  H      -7.008216     -3.209484      5.013848
  H      -0.645619     -3.092954     10.485356
  H       0.353668     -2.012279      9.490548
  H      -1.289766     -1.535483      9.944629
  H      -1.273790     -2.279668      7.571024
  H      -2.284267     -3.312094      8.574573
  H       0.039620     -6.293711      8.464052
  H      -1.427418     -5.658808      9.247636
  H       0.170563     -5.074777      9.745275
  H       1.524450     -4.716813      7.088671
  H       1.498916     -3.492156      8.373831
  H       0.975342     -3.062994      6.726828
  H      -0.338327     -5.330582      5.962888
  H      -1.223931     -3.816882      5.866306
  H      -3.427381     -5.077727      8.199712
  H      -3.741329     -3.861102      6.927009
  H      -4.532506     -5.447716      6.855794
  H      -3.209660     -7.545427      6.409218
  H      -1.431646     -7.486857      6.294797
  H      -2.230332     -7.087476      7.819977
  N      -4.687622     -2.929885      4.828347
  H      -4.630589     -2.119908      5.448262
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.831265281388
  N      -3.205076     -3.572879      2.416575
  C      -3.650028     -4.140218      1.148263
  C      -3.215912     -5.596695      1.144280
  N      -3.719840     -6.222755      2.385770
  C      -5.002534     -6.908196      2.175999
  C      -5.787920     -6.931865      3.468278
  N      -5.913514     -5.585492      4.038269
  Mo     -4.247182     -4.440913      3.984230
  N      -2.792197     -5.462127      4.874078
  C      -1.878376     -6.160474      3.965905
  C      -2.702027     -7.060105      3.054560
  H      -1.136389     -6.770121      4.503114
  H      -1.316664     -5.430431      3.351683
  H      -3.215197     -7.808464      3.674270
  H      -2.081142     -7.591461      2.309856
  H      -6.771673     -7.372918      3.244550
  H      -5.299875     -7.617871      4.189932
  H      -5.567498     -6.332033      1.428823
  H      -4.852023     -7.931011      1.778481
  H      -3.223776     -3.631331      0.272464
  H      -4.751573     -4.087072      1.023729
  H      -2.118101     -5.637361      1.152631
  H      -3.577205     -6.151307      0.259369
  C       2.135745     -0.833332      1.808613
  C       0.819169     -1.592082      1.997358
  C      -0.342956     -1.213242      1.042709
  C      -0.768163      0.246992      1.254095
  C       0.137535     -1.355399     -0.416006
  C      -1.528283     -2.219763      1.177895
  C      -2.550317     -2.234800      2.361637
  C      -1.841733     -2.026854      3.700817
  C      -3.630200     -1.151717      2.160442
  C      -7.615084     -2.574571      0.941407
  C      -7.432729     -3.704834      1.955163
  C      -8.706303     -4.169983      2.694034
  C      -9.370400     -2.989300      3.427100
  C      -9.729268     -4.715626      1.677261
  C      -8.407629     -5.360064      3.652139
  C      -7.246286     -5.374498      4.695740
  C      -7.518120     -6.561380      5.655195
  C      -7.281121     -4.124934      5.573053
  C      -0.677447     -2.377152      9.635420
  C      -1.246737     -3.028131      8.372802
  C      -0.482649     -4.260997      7.825553
  C      -0.414877     -5.375356      8.879083
  C       0.959388     -3.839534      7.478488
  C      -1.107471     -4.725845      6.477868
  C      -2.438995     -5.523081      6.323222
  C      -3.596208     -4.941319      7.136817
  C      -2.297840     -7.001116      6.747412
  H       2.001453      0.254206      1.901810
  H       2.858975     -1.138643      2.578881
  H       2.595959     -1.032085      0.830752
  H       1.010575     -2.672715      1.882077
  H       0.489387     -1.449995      3.034811
  H      -1.603889      0.510255      0.588608
  H      -1.082479      0.444316      2.287907
  H       0.062924      0.928627      1.021080
  H       0.453456     -2.388058     -0.633566
  H       0.983201     -0.687404     -0.630194
  H      -0.674746     -1.096203     -1.111424
  H      -2.110859     -2.098077      0.251565
  H      -1.081973     -3.228952      1.131726
  H      -1.424513     -1.016038      3.789302
  H      -1.035028     -2.762817      3.820881
  H      -2.563422     -2.187305      4.507794
  H      -4.371821     -1.234288      2.968022
  H      -3.215246     -0.134857      2.162373
  H      -4.149115     -1.307020      1.202182
  H      -6.649912     -2.326449      0.475491
  H      -8.310918     -2.844680      0.134004
  H      -7.991098     -1.657695      1.417717
  H      -6.686508     -3.393862      2.700976
  H      -6.994922     -4.579493      1.445040
  H      -9.822549     -2.291313      2.707562
  H     -10.174363     -3.347766      4.088046
  H      -8.657730     -2.422053      4.037488
  H     -10.619222     -5.104300      2.196197
  H      -9.296926     -5.537365      1.085303
  H     -10.065506     -3.932368      0.983704
  H      -8.282336     -6.252111      3.016100
  H      -9.337522     -5.542884      4.218588
  H      -6.664083     -6.691208      6.335861
  H      -7.687115     -7.509423      5.126824
  H      -8.413668     -6.354837      6.258517
  H      -8.297968     -3.999703      5.971184
  H      -6.587769     -4.235487      6.417750
  H      -6.992559     -3.220812      5.030327
  H      -0.655074     -3.076995     10.483401
  H       0.342988     -1.997003      9.486412
  H      -1.303091     -1.523599      9.935006
  H      -1.285185     -2.275504      7.566225
  H      -2.288597     -3.311809      8.572195
  H       0.056377     -6.279045      8.465148
  H      -1.410897     -5.650773      9.254383
  H       0.186203     -5.055513      9.742687
  H       1.527068     -4.694999      7.082313
  H       1.496104     -3.463110      8.360572
  H       0.962470     -3.047990      6.712819
  H      -0.336568     -5.324483      5.963214
  H      -1.235765     -3.817954      5.868198
  H      -3.416776     -5.087297      8.210522
  H      -3.742968     -3.874670      6.936801
  H      -4.526971     -5.465732      6.873456
  H      -3.196243     -7.555479      6.437430
  H      -1.418474     -7.491569      6.308337
  H      -2.206246     -7.085276      7.837193
  N      -4.682810     -2.944015      4.831059
  H      -4.621017     -2.137895      5.455167
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.831387458520
  N      -3.207052     -3.586161      2.413807
  C      -3.647034     -4.158543      1.145808
  C      -3.208435     -5.613433      1.148408
  N      -3.714908     -6.236956      2.389503
  C      -4.998273     -6.920574      2.178856
  C      -5.785902     -6.943426      3.470427
  N      -5.912702     -5.596058      4.037003
  Mo     -4.244856     -4.452535      3.984794
  N      -2.792095     -5.474437      4.879132
  C      -1.876025     -6.173499      3.972760
  C      -2.699466     -7.073476      3.061511
  H      -1.135666     -6.783692      4.511460
  H      -1.313106     -5.444614      3.358511
  H      -3.214920     -7.822354      3.678669
  H      -2.075748     -7.605082      2.319242
  H      -6.769180     -7.384790      3.244869
  H      -5.300028     -7.629668      4.193398
  H      -5.559993     -6.343858      1.429722
  H      -4.849677     -7.944288      1.782217
  H      -3.217356     -3.653307      0.269634
  H      -4.747734     -4.107389      1.015806
  H      -2.110369     -5.648887      1.161785
  H      -3.562575     -6.172327      0.263203
  C       2.130052     -0.828029      1.774211
  C       0.818101     -1.591055      1.976092
  C      -0.355776     -1.213107      1.035312
  C      -0.784391      0.245503      1.253484
  C       0.114878     -1.351866     -0.426832
  C      -1.537462     -2.223161      1.175063
  C      -2.554914     -2.245287      2.363096
  C      -1.844121     -2.039942      3.702709
  C      -3.638526     -1.166834      2.167267
  C      -7.579510     -2.529148      0.980700
  C      -7.408693     -3.672939      1.980722
  C      -8.690415     -4.154246      2.694565
  C      -9.368226     -2.987257      3.437168
  C      -9.698361     -4.687277      1.655990
  C      -8.400323     -5.357128      3.639640
  C      -7.245549     -5.380414      4.689615
  C      -7.529422     -6.567950      5.645745
  C      -7.278943     -4.133091      5.570979
  C      -0.694015     -2.367828      9.633088
  C      -1.259556     -3.024931      8.372195
  C      -0.489072     -4.255481      7.828629
  C      -0.415699     -5.366123      8.885673
  C       0.950870     -3.827753      7.480877
  C      -1.111347     -4.726367      6.481646
  C      -2.439327     -5.529198      6.327858
  C      -3.601154     -4.951889      7.138052
  C      -2.291125     -7.005612      6.755884
  H       1.994456      0.258699      1.875060
  H       2.863936     -1.135160      2.533688
  H       2.579383     -1.019796      0.789717
  H       1.011869     -2.670855      1.854941
  H       0.500906     -1.454723      3.017640
  H      -1.624768      0.509359      0.593970
  H      -1.093356      0.438654      2.289911
  H       0.043779      0.929869      1.018294
  H       0.437555     -2.382191     -0.644700
  H       0.954198     -0.677748     -0.647548
  H      -0.703988     -1.099967     -1.117359
  H      -2.125843     -2.098814      0.252680
  H      -1.087570     -3.230179      1.121116
  H      -1.424232     -1.030150      3.790846
  H      -1.038376     -2.776803      3.824679
  H      -2.563246     -2.197407      4.513401
  H      -4.378467     -1.251896      2.976393
  H      -3.226326     -0.148748      2.169961
  H      -4.159181     -1.320774      1.209378
  H      -6.607686     -2.270254      0.534305
  H      -8.260849     -2.790382      0.158035
  H      -7.967083     -1.620480      1.463572
  H      -6.675887     -3.369348      2.742633
  H      -6.959102     -4.538341      1.465261
  H      -9.813217     -2.279156      2.723003
  H     -10.179544     -3.358901      4.081712
  H      -8.666028     -2.427162      4.066253
  H     -10.593908     -5.086925      2.156828
  H      -9.255408     -5.498228      1.057022
  H     -10.028475     -3.894562      0.970229
  H      -8.270727     -6.242143      2.994147
  H      -9.334853     -5.546575      4.196298
  H      -6.677476     -6.706597      6.327542
  H      -7.706003     -7.513102      5.114683
  H      -8.423981     -6.356173      6.248630
  H      -8.296676     -4.003879      5.965582
  H      -6.589404     -4.248632      6.418189
  H      -6.984624     -3.228901      5.031208
  H      -0.668294     -3.065398     10.482942
  H       0.324677     -1.983043      9.483673
  H      -1.323742     -1.516521      9.930606
  H      -1.301625     -2.275247      7.563029
  H      -2.300022     -3.313617      8.571803
  H       0.058729     -6.269391      8.474460
  H      -1.410005     -5.644203      9.263553
  H       0.185523     -5.040685      9.747164
  H       1.522866     -4.681438      7.086955
  H       1.485651     -3.446405      8.362053
  H       0.950118     -3.038258      6.713063
  H      -0.337480     -5.322811      5.968965
  H      -1.243303     -3.820251      5.870116
  H      -3.425164     -5.094097      8.212793
  H      -3.753320     -3.886494      6.934845
  H      -4.528978     -5.480891      6.872795
  H      -3.185643     -7.566202      6.445523
  H      -1.408021     -7.491922      6.319507
  H      -2.200899     -7.087348      7.845951
  N      -4.686504     -2.953792      4.824907
  H      -4.629242     -2.148441      5.452369
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.831471909819
  N      -3.208625     -3.593259      2.415344
  C      -3.646259     -4.164965      1.146653
  C      -3.206092     -5.619927      1.150481
  N      -3.713914     -6.243979      2.390604
  C      -4.999943     -6.922265      2.178870
  C      -5.787992     -6.945172      3.470365
  N      -5.913219     -5.597742      4.036537
  Mo     -4.239340     -4.460610      3.988527
  N      -2.789563     -5.487714      4.882287
  C      -1.875438     -6.187718      3.973407
  C      -2.701687     -7.083878      3.061764
  H      -1.135868     -6.800760      4.509674
  H      -1.312752     -5.459524      3.358659
  H      -3.219701     -7.833655      3.675845
  H      -2.077505     -7.615207      2.319554
  H      -6.771706     -7.384780      3.242623
  H      -5.304969     -7.634555      4.192323
  H      -5.558991     -6.341784      1.430525
  H      -4.856088     -7.945879      1.779904
  H      -3.212079     -3.660985      0.271723
  H      -4.745792     -4.111671      1.012590
  H      -2.107867     -5.651628      1.166104
  H      -3.555527     -6.180158      0.264085
  C       2.131147     -0.837354      1.774493
  C       0.819079     -1.599060      1.978027
  C      -0.358032     -1.214436      1.043628
  C      -0.781463      0.244589      1.267621
  C       0.111506     -1.350454     -0.419329
  C      -1.541516     -2.223220      1.182279
  C      -2.558560     -2.249575      2.370868
  C      -1.847573     -2.046220      3.710637
  C      -3.645307     -1.174879      2.179335
  C      -7.587650     -2.511941      0.982083
  C      -7.411434     -3.652471      1.984215
  C      -8.691515     -4.146840      2.690679
  C      -9.381775     -2.988712      3.436075
  C      -9.690431     -4.682390      1.644572
  C      -8.398353     -5.351852      3.632950
  C      -7.245848     -5.376744      4.685770
  C      -7.537191     -6.562470      5.642499
  C      -7.276761     -4.129786      5.568669
  C      -0.700743     -2.353631      9.617137
  C      -1.262828     -3.019741      8.359728
  C      -0.485377     -4.248360      7.821560
  C      -0.403598     -5.352548      8.884777
  C       0.951403     -3.813963      7.469798
  C      -1.107341     -4.728371      6.477472
  C      -2.431948     -5.537553      6.329303
  C      -3.596844     -4.965525      7.139354
  C      -2.274443     -7.012164      6.760595
  H       1.998394      0.249068      1.885038
  H       2.868729     -1.151623      2.527543
  H       2.575636     -1.021499      0.786409
  H       1.010481     -2.678826      1.849464
  H       0.507735     -1.470109      3.022066
  H      -1.624140      0.513637      0.613588
  H      -1.084155      0.435574      2.306472
  H       0.048117      0.926856      1.031046
  H       0.442463     -2.378749     -0.633881
  H       0.946039     -0.670851     -0.641583
  H      -0.709004     -1.106830     -1.111034
  H      -2.132486     -2.095801      0.261804
  H      -1.091153     -3.229396      1.123725
  H      -1.424571     -1.037441      3.797161
  H      -1.042413     -2.783472      3.835097
  H      -2.564124     -2.199163      4.524465
  H      -4.385886     -1.262887      2.987385
  H      -3.235388     -0.156019      2.185468
  H      -4.164766     -1.325470      1.220099
  H      -6.615631     -2.245039      0.540996
  H      -8.261638     -2.780548      0.155541
  H      -7.986179     -1.605710      1.460766
  H      -6.686222     -3.340247      2.749802
  H      -6.950318     -4.513779      1.472217
  H      -9.825412     -2.278098      2.723468
  H     -10.195861     -3.369639      4.071747
  H      -8.688037     -2.428699      4.074698
  H     -10.585121     -5.092505      2.138607
  H      -9.237635     -5.486224      1.043340
  H     -10.024345     -3.888998      0.961229
  H      -8.264508     -6.234363      2.984524
  H      -9.334392     -5.546293      4.185507
  H      -6.685121     -6.707632      6.323098
  H      -7.722372     -7.506266      5.111945
  H      -8.428938     -6.344236      6.247119
  H      -8.293865     -3.999031      5.964323
  H      -6.586527     -4.247295      6.415172
  H      -6.981475     -3.225576      5.029522
  H      -0.670735     -3.047237     10.470183
  H       0.315835     -1.963914      9.465848
  H      -1.334820     -1.504416      9.911443
  H      -1.309726     -2.274711      7.546488
  H      -2.301482     -3.313988      8.560817
  H       0.074289     -6.255892      8.477809
  H      -1.395273     -5.633300      9.267554
  H       0.198756     -5.018944      9.742445
  H       1.527796     -4.666090      7.078827
  H       1.485425     -3.425549      8.348359
  H       0.944816     -3.028021      6.698314
  H      -0.332187     -5.324169      5.965967
  H      -1.243582     -3.825306      5.862380
  H      -3.420155     -5.102237      8.214630
  H      -3.757335     -3.902039      6.931869
  H      -4.521476     -5.501415      6.875973
  H      -3.164748     -7.579820      6.451078
  H      -1.387708     -7.493393      6.325863
  H      -2.184029     -7.091087      7.850804
  N      -4.685553     -2.962575      4.826834
  H      -4.629714     -2.161817      5.463546
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.831522203435
  N      -3.209587     -3.602076      2.412498
  C      -3.647913     -4.173129      1.144746
  C      -3.206568     -5.628455      1.149171
  N      -3.713832     -6.252279      2.389524
  C      -5.000586     -6.928931      2.177626
  C      -5.787944     -6.950544      3.469070
  N      -5.913623     -5.602859      4.034124
  Mo     -4.238430     -4.467408      3.986855
  N      -2.790254     -5.495210      4.881231
  C      -1.877006     -6.197492      3.973224
  C      -2.702753     -7.092655      3.061057
  H      -1.138678     -6.811574      4.509950
  H      -1.313140     -5.470607      3.358056
  H      -3.221539     -7.842207      3.674883
  H      -2.077878     -7.624374      2.319631
  H      -6.771373     -7.391085      3.241344
  H      -5.304894     -7.639891      4.191084
  H      -5.560329     -6.347577      1.430296
  H      -4.858257     -7.952323      1.777693
  H      -3.212441     -3.670210      0.269655
  H      -4.747193     -4.117920      1.010215
  H      -2.108306     -5.657938      1.164899
  H      -3.554526     -6.189953      0.262927
  C       2.126896     -0.832501      1.774061
  C       0.816666     -1.596460      1.979613
  C      -0.360525     -1.218609      1.042225
  C      -0.786587      0.240463      1.258641
  C       0.111838     -1.359955     -0.419535
  C      -1.541712     -2.230397      1.183586
  C      -2.561938     -2.256977      2.369841
  C      -1.851980     -2.050108      3.709487
  C      -3.649923     -1.184211      2.175278
  C      -7.567274     -2.481752      1.014566
  C      -7.398662     -3.630432      2.008653
  C      -8.684299     -4.135857      2.696572
  C      -9.384790     -2.988688      3.449486
  C      -9.671565     -4.662724      1.635264
  C      -8.395559     -5.349522      3.628596
  C      -7.246028     -5.382713      4.683857
  C      -7.540880     -6.573502      5.633264
  C      -7.274500     -4.141004      5.574459
  C      -0.713815     -2.343682      9.608575
  C      -1.272068     -3.014211      8.351905
  C      -0.489745     -4.241166      7.816811
  C      -0.403526     -5.342393      8.882905
  C       0.945175     -3.802200      7.463690
  C      -1.110272     -4.726389      6.474046
  C      -2.431832     -5.541172      6.328330
  C      -3.599757     -4.972926      7.137270
  C      -2.267829     -7.013855      6.763217
  H       1.991356      0.254146      1.880934
  H       2.864891     -1.142315      2.528611
  H       2.572366     -1.018855      0.786982
  H       1.010339     -2.676478      1.855473
  H       0.504628     -1.464741      3.023237
  H      -1.631361      0.504005      0.605330
  H      -1.086867      0.436867      2.297123
  H       0.041030      0.923309      1.016655
  H       0.454977     -2.386306     -0.624793
  H       0.939139     -0.672997     -0.645757
  H      -0.709936     -1.131461     -1.114881
  H      -2.132199     -2.108384      0.262107
  H      -1.087951     -3.235172      1.129281
  H      -1.425009     -1.042512      3.789679
  H      -1.048095     -2.788175      3.837435
  H      -2.566786     -2.193045      4.526526
  H      -4.394529     -1.273041      2.979220
  H      -3.241214     -0.164784      2.183733
  H      -4.164019     -1.335050      1.213095
  H      -6.590677     -2.207955      0.587974
  H      -8.230158     -2.745108      0.177407
  H      -7.974506     -1.580802      1.495977
  H      -6.682455     -3.321871      2.784368
  H      -6.929263     -4.486001      1.494329
  H      -9.818478     -2.267303      2.741489
  H     -10.207731     -3.379027      4.067843
  H      -8.699866     -2.438686      4.105993
  H     -10.568610     -5.083678      2.115787
  H      -9.209207     -5.456599      1.028035
  H     -10.003424     -3.862531      0.958824
  H      -8.257799     -6.225958      2.972817
  H      -9.333968     -5.549390      4.175218
  H      -6.688760     -6.727012      6.312042
  H      -7.730734     -7.513128      5.096801
  H      -8.431062     -6.355340      6.240211
  H      -8.290958     -4.012726      5.972595
  H      -6.582830     -4.264884      6.418949
  H      -6.979341     -3.233090      5.041534
  H      -0.683595     -3.035309     10.463263
  H       0.302155     -1.951938      9.458196
  H      -1.350342     -1.495292      9.900001
  H      -1.320935     -2.271065      7.536982
  H      -2.309886     -3.311813      8.552363
  H       0.077057     -6.245230      8.477933
  H      -1.394017     -5.625371      9.267244
  H       0.198405     -5.004588      9.739248
  H       1.524852     -4.652995      7.074623
  H       1.477924     -3.409639      8.341200
  H       0.935260     -3.018138      6.690250
  H      -0.333883     -5.321177      5.963103
  H      -1.249234     -3.825153      5.857063
  H      -3.420844     -5.104381      8.212839
  H      -3.767478     -3.911360      6.925745
  H      -4.521205     -5.515853      6.876950
  H      -3.154922     -7.586609      6.453950
  H      -1.377956     -7.491916      6.331399
  H      -2.178630     -7.089144      7.853814
  N      -4.688612     -2.968599      4.821691
  H      -4.633511     -2.171298      5.463765
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.831579363631
  N      -3.204860     -3.603090      2.412374
  C      -3.641957     -4.171797      1.143781
  C      -3.204714     -5.628830      1.148206
  N      -3.715700     -6.252601      2.387326
  C      -5.004850     -6.924024      2.173751
  C      -5.791001     -6.944684      3.466376
  N      -5.914251     -5.597759      4.032327
  Mo     -4.235140     -4.467375      3.984673
  N      -2.791065     -5.500546      4.878660
  C      -1.880715     -6.207535      3.971902
  C      -2.708913     -7.098436      3.058056
  H      -1.145552     -6.824933      4.509110
  H      -1.313113     -5.482885      3.357186
  H      -3.231225     -7.845834      3.671576
  H      -2.085896     -7.632568      2.316790
  H      -6.775154     -7.383747      3.238230
  H      -5.309268     -7.636455      4.187048
  H      -5.564477     -6.339173      1.428974
  H      -4.866112     -7.946607      1.770918
  H      -3.201836     -3.670013      0.270311
  H      -4.740554     -4.111164      1.006268
  H      -2.106570     -5.659394      1.166086
  H      -3.551298     -6.190198      0.261343
  C       2.134089     -0.832014      1.781059
  C       0.825091     -1.598559      1.983664
  C      -0.353064     -1.217482      1.048406
  C      -0.777882      0.241013      1.269117
  C       0.117729     -1.354431     -0.414409
  C      -1.533502     -2.230656      1.188962
  C      -2.556389     -2.258025      2.373284
  C      -1.846375     -2.050544      3.712713
  C      -3.641908     -1.182571      2.178297
  C      -7.584705     -2.488924      1.007593
  C      -7.410131     -3.631011      2.008415
  C      -8.692925     -4.138689      2.699406
  C      -9.396723     -2.993705      3.452378
  C      -9.679261     -4.671291      1.640447
  C      -8.398348     -5.348791      3.633769
  C      -7.245605     -5.378178      4.685648
  C      -7.536139     -6.567929      5.637564
  C      -7.271701     -4.135395      5.574390
  C      -0.717998     -2.338109      9.598562
  C      -1.274383     -3.011094      8.342462
  C      -0.490900     -4.238659      7.810231
  C      -0.403336     -5.337595      8.878704
  C       0.943366     -3.799174      7.455420
  C      -1.111633     -4.727098      6.469115
  C      -2.431963     -5.544546      6.326205
  C      -3.601023     -4.978191      7.135221
  C      -2.263819     -7.015610      6.764293
  H       1.997177      0.253748      1.895277
  H       2.873675     -1.145669      2.532456
  H       2.577952     -1.011473      0.792089
  H       1.019021     -2.677901      1.853965
  H       0.513900     -1.472674      3.028371
  H      -1.626779      0.505203      0.621582
  H      -1.071166      0.436386      2.309717
  H       0.048074      0.924418      1.023139
  H       0.469537     -2.378054     -0.619723
  H       0.938929     -0.660562     -0.641315
  H      -0.706479     -1.133361     -1.109067
  H      -2.123306     -2.110197      0.267016
  H      -1.078735     -3.235078      1.136299
  H      -1.410572     -1.046116      3.784987
  H      -1.047696     -2.793439      3.844771
  H      -2.561005     -2.178393      4.532406
  H      -4.390472     -1.272424      2.978013
  H      -3.230593     -0.164146      2.192343
  H      -4.151258     -1.329012      1.213056
  H      -6.609403     -2.214584      0.578697
  H      -8.247294     -2.759373      0.172528
  H      -7.994554     -1.586277      1.483619
  H      -6.693023     -3.314711      2.780294
  H      -6.938668     -4.487964      1.498176
  H      -9.823487     -2.267866      2.744700
  H     -10.225346     -3.385830      4.061938
  H      -8.715577     -2.448918      4.116889
  H     -10.571594     -5.100682      2.122247
  H      -9.211855     -5.460262      1.030651
  H     -10.019330     -3.872898      0.965946
  H      -8.259178     -6.226405      2.979993
  H      -9.334975     -5.549665      4.183080
  H      -6.681274     -6.721865      6.312710
  H      -7.729109     -7.507872      5.102822
  H      -8.423514     -6.348141      6.248043
  H      -8.285958     -4.011031      5.979356
  H      -6.573515     -4.256578      6.413940
  H      -6.983241     -3.226737      5.039211
  H      -0.690152     -3.027898     10.454793
  H       0.298729     -1.947884      9.449324
  H      -1.354135     -1.488433      9.886984
  H      -1.322797     -2.269511      7.526053
  H      -2.312345     -3.308755      8.542065
  H       0.078083     -6.240737      8.475404
  H      -1.393439     -5.620764      9.263958
  H       0.198445     -4.997437      9.734173
  H       1.523695     -4.650087      7.067617
  H       1.476281     -3.404519      8.331884
  H       0.932234     -3.016578      6.680491
  H      -0.335928     -5.322845      5.958061
  H      -1.251260     -3.827303      5.850536
  H      -3.417178     -5.102571      8.210785
  H      -3.776080     -3.918944      6.918271
  H      -4.519647     -5.528717      6.881124
  H      -3.147451     -7.592555      6.453026
  H      -1.370082     -7.491060      6.337730
  H      -2.178728     -7.087449      7.855478
  N      -4.690512     -2.967917      4.816413
  H      -4.633387     -2.177310      5.467644
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.831616476872
  N      -3.204451     -3.604981      2.413399
  C      -3.640302     -4.173390      1.144275
  C      -3.205483     -5.630827      1.148971
  N      -3.717875     -6.254604      2.387492
  C      -5.007996     -6.923487      2.173177
  C      -5.793672     -6.943951      3.465951
  N      -5.914746     -5.598041      4.033728
  Mo     -4.233841     -4.469558      3.984822
  N      -2.790233     -5.503898      4.877688
  C      -1.881782     -6.213054      3.971443
  C      -2.711936     -7.102757      3.057269
  H      -1.147709     -6.831307      4.509149
  H      -1.312431     -5.489196      3.356975
  H      -3.234984     -7.848838      3.671688
  H      -2.090783     -7.638109      2.315422
  H      -6.778526     -7.381482      3.237709
  H      -5.312749     -7.637157      4.185871
  H      -5.567097     -6.336336      1.429903
  H      -4.870737     -7.945527      1.768695
  H      -3.198706     -3.671895      0.271453
  H      -4.738940     -4.111100      1.005603
  H      -2.107403     -5.662568      1.167691
  H      -3.552453     -6.192046      0.262216
  C       2.129171     -0.826528      1.788122
  C       0.822355     -1.597974      1.986650
  C      -0.354267     -1.219730      1.048591
  C      -0.781592      0.238483      1.266531
  C       0.118436     -1.357888     -0.413512
  C      -1.532695     -2.234757      1.190391
  C      -2.557145     -2.259945      2.373518
  C      -1.847660     -2.048139      3.712063
  C      -3.642888     -1.184786      2.174597
  C      -7.576840     -2.481812      1.016366
  C      -7.404769     -3.625693      2.016024
  C      -8.690374     -4.135356      2.701000
  C      -9.398377     -2.992875      3.453321
  C      -9.671675     -4.666399      1.636836
  C      -8.398758     -5.347023      3.634331
  C      -7.246851     -5.379347      4.687240
  C      -7.537813     -6.571088      5.636131
  C      -7.272998     -4.138118      5.577356
  C      -0.719589     -2.333513      9.591903
  C      -1.274515     -3.008447      8.336183
  C      -0.490572     -4.237078      7.807104
  C      -0.402854     -5.333713      8.877869
  C       0.943622     -3.797654      7.451623
  C      -1.111056     -4.728409      6.467113
  C      -2.430586     -5.547501      6.325577
  C      -3.599510     -4.981989      7.135134
  C      -2.260354     -7.018040      6.764605
  H       1.988038      0.258355      1.904049
  H       2.868485     -1.138951      2.540238
  H       2.575009     -1.002726      0.799389
  H       1.019671     -2.676465      1.856501
  H       0.507658     -1.473498      3.030597
  H      -1.631880      0.499278      0.619349
  H      -1.073987      0.435997      2.306977
  H       0.042516      0.923025      1.017768
  H       0.472119     -2.381019     -0.618120
  H       0.938599     -0.662565     -0.639959
  H      -0.705509     -1.138822     -1.108943
  H      -2.120935     -2.119295      0.266926
  H      -1.076548     -3.238990      1.143102
  H      -1.406828     -1.045327      3.775872
  H      -1.052211     -2.793757      3.848279
  H      -2.562149     -2.164379      4.533763
  H      -4.392768     -1.275760      2.972953
  H      -3.232344     -0.166211      2.189729
  H      -4.150047     -1.332136      1.208464
  H      -6.600175     -2.205541      0.591780
  H      -8.235955     -2.751322      0.178352
  H      -7.989523     -1.580551      1.492514
  H      -6.689827     -3.310660      2.790160
  H      -6.931490     -4.481531      1.505681
  H      -9.813541     -2.260191      2.745884
  H     -10.236087     -3.386386      4.049404
  H      -8.723003     -2.456269      4.130020
  H     -10.563256     -5.102588      2.113757
  H      -9.198992     -5.449892      1.024015
  H     -10.013360     -3.865968      0.965631
  H      -8.259523     -6.224006      2.979952
  H      -9.336031     -5.547546      4.182577
  H      -6.684178     -6.726150      6.312371
  H      -7.729145     -7.509898      5.098884
  H      -8.426495     -6.352748      6.245276
  H      -8.287451     -4.014710      5.982231
  H      -6.574969     -4.260819      6.416727
  H      -6.984345     -3.228726      5.043658
  H      -0.694357     -3.021535     10.449588
  H       0.297969     -1.945156      9.443665
  H      -1.355086     -1.482355      9.877229
  H      -1.321549     -2.268240      7.518481
  H      -2.312910     -3.305338      8.534804
  H       0.079462     -6.237215      8.476558
  H      -1.392929     -5.616867      9.263064
  H       0.198059     -4.991365      9.733038
  H       1.524411     -4.649022      7.065604
  H       1.476176     -3.401029      8.327413
  H       0.932356     -3.016581      6.675224
  H      -0.335271     -5.324438      5.956399
  H      -1.251623     -3.829807      5.847197
  H      -3.411761     -5.101308      8.210541
  H      -3.779100     -3.924267      6.914414
  H      -4.516312     -5.537622      6.886027
  H      -3.141357     -7.597381      6.450366
  H      -1.363585     -7.491417      6.342283
  H      -2.179639     -7.088725      7.856162
  N      -4.693751     -2.970036      4.814907
  H      -4.633757     -2.184708      5.472193
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.831644370252
  N      -3.206318     -3.600802      2.415083
  C      -3.642163     -4.168584      1.144838
  C      -3.208186     -5.626024      1.148041
  N      -3.720684     -6.250810      2.386076
  C      -5.010746     -6.919628      2.171632
  C      -5.795663     -6.941822      3.465151
  N      -5.916139     -5.596552      4.034862
  Mo     -4.235338     -4.467228      3.983614
  N      -2.790204     -5.500935      4.874914
  C      -1.882568     -6.210619      3.968455
  C      -2.714116     -7.100118      3.054257
  H      -1.148512     -6.828802      4.506254
  H      -1.312501     -5.486859      3.354384
  H      -3.236820     -7.845660      3.669531
  H      -2.094751     -7.635683      2.311224
  H      -6.780585     -7.379252      3.237352
  H      -5.313880     -7.635681      4.183961
  H      -5.569903     -6.331078      1.429566
  H      -4.873250     -7.941119      1.765841
  H      -3.201822     -3.666083      0.272262
  H      -4.741111     -4.106621      1.007095
  H      -2.110119     -5.658897      1.166789
  H      -3.556225     -6.186206      0.261141
  C       2.129278     -0.819246      1.799056
  C       0.824201     -1.594760      1.994405
  C      -0.349676     -1.222754      1.050622
  C      -0.780011      0.236198      1.259124
  C       0.127060     -1.368138     -0.409333
  C      -1.527396     -2.237845      1.194524
  C      -2.556264     -2.257240      2.374356
  C      -1.849851     -2.041451      3.714312
  C      -3.639977     -1.180643      2.169871
  C      -7.581358     -2.486693      1.015671
  C      -7.408110     -3.629247      2.016959
  C      -8.693818     -4.139022      2.702449
  C      -9.404075     -2.996540      3.452124
  C      -9.673629     -4.673070      1.638357
  C      -8.401757     -5.348875      3.638081
  C      -7.248366     -5.379210      4.689759
  C      -7.536643     -6.570337      5.639784
  C      -7.275262     -4.136866      5.577827
  C      -0.713780     -2.334947      9.589895
  C      -1.268846     -3.007293      8.332787
  C      -0.488490     -4.238686      7.804768
  C      -0.405088     -5.335704      8.875338
  C       0.947387     -3.803709      7.450275
  C      -1.109834     -4.728215      6.464657
  C      -2.430113     -5.546154      6.322954
  C      -3.597766     -4.980538      7.133861
  C      -2.260360     -7.017253      6.760392
  H       1.983803      0.265176      1.912277
  H       2.867145     -1.127674      2.554152
  H       2.578655     -0.995949      0.811931
  H       1.025501     -2.672790      1.868268
  H       0.504320     -1.467467      3.036385
  H      -1.631229      0.490473      0.610484
  H      -1.072612      0.440267      2.298230
  H       0.042277      0.920876      1.004971
  H       0.477781     -2.392834     -0.610590
  H       0.949828     -0.675828     -0.635727
  H      -0.694667     -1.148437     -1.107188
  H      -2.111528     -2.128546      0.267869
  H      -1.071241     -3.242578      1.155675
  H      -1.405759     -1.039739      3.771807
  H      -1.057287     -2.789119      3.856020
  H      -2.565915     -2.148054      4.536138
  H      -4.392594     -1.273409      2.965749
  H      -3.229174     -0.162382      2.188587
  H      -4.143637     -1.326934      1.201840
  H      -6.605176     -2.209738      0.590318
  H      -8.240555     -2.758093      0.178399
  H      -7.994928     -1.585451      1.490947
  H      -6.692736     -3.313489      2.790213
  H      -6.934710     -4.485322      1.507264
  H      -9.811386     -2.260566      2.743706
  H     -10.247895     -3.389823      4.039712
  H      -8.732576     -2.464459      4.136079
  H     -10.562297     -5.114811      2.115504
  H      -9.197632     -5.452985      1.023526
  H     -10.020051     -3.873214      0.968952
  H      -8.264352     -6.227576      2.985738
  H      -9.337966     -5.547684      4.188697
  H      -6.683516     -6.721650      6.317403
  H      -7.723960     -7.510370      5.103414
  H      -8.426975     -6.353847      6.247181
  H      -8.289675     -4.013379      5.982799
  H      -6.576916     -4.257473      6.417202
  H      -6.987399     -3.228459      5.041984
  H      -0.693839     -3.023054     10.447596
  H       0.305901     -1.951423      9.443942
  H      -1.346016     -1.480828      9.873518
  H      -1.311197     -2.266614      7.515310
  H      -2.308852     -3.300020      8.529142
  H       0.075152     -6.240343      8.474189
  H      -1.396382     -5.616336      9.259127
  H       0.195614     -4.995329      9.731393
  H       1.525704     -4.656840      7.064513
  H       1.480548     -3.408904      8.326496
  H       0.939250     -3.022428      6.674112
  H      -0.334772     -5.324304      5.952926
  H      -1.250255     -3.828971      5.845615
  H      -3.407035     -5.097159      8.208988
  H      -3.779222     -3.923555      6.911209
  H      -4.514098     -5.538477      6.888412
  H      -3.139787     -7.596840      6.442216
  H      -1.361484     -7.489311      6.341142
  H      -2.184047     -7.089082      7.852216
  N      -4.698439     -2.968319      4.814251
  H      -4.635569     -2.187814      5.476801
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.831662816359
  N      -3.208685     -3.599303      2.416399
  C      -3.643381     -4.168386      1.145541
  C      -3.209015     -5.625329      1.148362
  N      -3.721902     -6.250700      2.386067
  C      -5.011745     -6.919784      2.171371
  C      -5.796694     -6.943142      3.464697
  N      -5.916318     -5.598069      4.035776
  Mo     -4.235877     -4.467822      3.983780
  N      -2.789609     -5.500486      4.874599
  C      -1.882275     -6.210796      3.968120
  C      -2.714887     -7.100068      3.054047
  H      -1.148945     -6.829508      4.506302
  H      -1.310849     -5.487736      3.354552
  H      -3.237547     -7.845124      3.669888
  H      -2.096522     -7.635910      2.310451
  H      -6.781762     -7.380043      3.237028
  H      -5.314610     -7.637326      4.183006
  H      -5.570223     -6.330462      1.429430
  H      -4.874070     -7.941160      1.765193
  H      -3.204432     -3.665022      0.272872
  H      -4.742428     -4.108288      1.008240
  H      -2.110974     -5.659278      1.167483
  H      -3.557582     -6.184462      0.261021
  C       2.128721     -0.818692      1.805059
  C       0.824943     -1.597674      1.996172
  C      -0.348499     -1.225685      1.051945
  C      -0.779382      0.233510      1.258960
  C       0.128331     -1.371841     -0.407762
  C      -1.527074     -2.239690      1.195825
  C      -2.558654     -2.255980      2.373782
  C      -1.855095     -2.035197      3.714559
  C      -3.643174     -1.180892      2.165298
  C      -7.579972     -2.481523      1.021265
  C      -7.406784     -3.624897      2.021589
  C      -8.693456     -4.139076      2.702244
  C      -9.409536     -2.999826      3.451029
  C      -9.668165     -4.674198      1.633674
  C      -8.402051     -5.349630      3.637363
  C      -7.249156     -5.380385      4.689764
  C      -7.538084     -6.571549      5.639355
  C      -7.277163     -4.137954      5.577737
  C      -0.709088     -2.333349      9.587126
  C      -1.264131     -3.004964      8.329550
  C      -0.486007     -4.238436      7.803187
  C      -0.404476     -5.334425      8.874875
  C       0.950702     -3.806216      7.448474
  C      -1.108272     -4.728209      6.463480
  C      -2.429024     -5.545490      6.322569
  C      -3.595414     -4.978264      7.133868
  C      -2.260465     -7.016827      6.759965
  H       1.980813      0.264942      1.922196
  H       2.866550     -1.128584      2.559550
  H       2.579284     -0.990704      0.817599
  H       1.029089     -2.674781      1.867373
  H       0.503041     -1.473407      3.037756
  H      -1.630016      0.486500      0.609045
  H      -1.073667      0.438446      2.297405
  H       0.042779      0.918248      1.004544
  H       0.471194     -2.398476     -0.612039
  H       0.956111     -0.684946     -0.632393
  H      -0.691881     -1.143931     -1.104906
  H      -2.108735     -2.131642      0.267496
  H      -1.072293     -3.245164      1.159970
  H      -1.407558     -1.034720      3.765956
  H      -1.065935     -2.785185      3.862672
  H      -2.572595     -2.132557      4.536429
  H      -4.396537     -1.275692      2.960516
  H      -3.234371     -0.161902      2.184994
  H      -4.145407     -1.328431      1.196748
  H      -6.603507     -2.201265      0.598710
  H      -8.236346     -2.753905      0.182085
  H      -7.997239     -1.582125      1.496724
  H      -6.694646     -3.308832      2.797642
  H      -6.929683     -4.478905      1.511988
  H      -9.811593     -2.260905      2.742784
  H     -10.257898     -3.396314      4.029918
  H      -8.743655     -2.470857      4.142842
  H     -10.555479     -5.122476      2.107239
  H      -9.186745     -5.449192      1.016863
  H     -10.017308     -3.873579      0.966583
  H      -8.265584     -6.228310      2.984786
  H      -9.338212     -5.548236      4.188136
  H      -6.686416     -6.720937      6.319264
  H      -7.722257     -7.512105      5.102869
  H      -8.430377     -6.356451      6.244363
  H      -8.292155     -4.013462      5.980924
  H      -6.580591     -4.258344      6.418621
  H      -6.987858     -3.230117      5.041611
  H      -0.692473     -3.020890     10.445336
  H       0.311887     -1.952844      9.442378
  H      -1.339381     -1.477205      9.868960
  H      -1.303330     -2.264575      7.511671
  H      -2.305189     -3.294848      8.524625
  H       0.074584     -6.240098      8.474696
  H      -1.396255     -5.613381      9.258553
  H       0.196367     -4.994018      9.730811
  H       1.527624     -4.660789      7.063835
  H       1.484303     -3.411223      8.324343
  H       0.944052     -3.025818      6.671439
  H      -0.333355     -5.324021      5.951326
  H      -1.249726     -3.829002      5.844511
  H      -3.403429     -5.092996      8.208943
  H      -3.776400     -3.921522      6.909683
  H      -4.512345     -5.536260      6.890748
  H      -3.139156     -7.596257      6.439428
  H      -1.360473     -7.488740      6.342967
  H      -2.187208     -7.089153      7.851990
  N      -4.703538     -2.970144      4.814776
  H      -4.638124     -2.194941      5.483171
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.831675045825
  N      -3.213110     -3.594570      2.416094
  C      -3.647170     -4.164473      1.144874
  C      -3.210717     -5.620755      1.146890
  N      -3.722827     -6.246928      2.384551
  C      -5.012079     -6.917506      2.170229
  C      -5.796755     -6.942211      3.463644
  N      -5.917409     -5.597003      4.034942
  Mo     -4.237859     -4.464840      3.982388
  N      -2.789741     -5.495499      4.873099
  C      -1.882308     -6.205220      3.965794
  C      -2.714804     -7.095010      3.052472
  H      -1.148627     -6.823745      4.503713
  H      -1.311290     -5.482117      3.352122
  H      -3.236694     -7.840718      3.668173
  H      -2.096108     -7.630156      2.308597
  H      -6.781547     -7.379877      3.236621
  H      -5.313377     -7.635759      4.181623
  H      -5.570567     -6.328724      1.427865
  H      -4.873475     -7.938989      1.764476
  H      -3.210407     -3.659550      0.271969
  H      -4.746317     -4.106963      1.008858
  H      -2.112668     -5.654399      1.165589
  H      -3.559374     -6.179162      0.259094
  C       2.127580     -0.812068      1.818982
  C       0.824951     -1.593991      2.006070
  C      -0.344326     -1.229840      1.053856
  C      -0.777689      0.230529      1.247639
  C       0.139390     -1.386795     -0.402454
  C      -1.523699     -2.242552      1.198969
  C      -2.560524     -2.252258      2.372338
  C      -1.862210     -2.027088      3.715406
  C      -3.643959     -1.177698      2.157190
  C      -7.587788     -2.483931      1.020302
  C      -7.412122     -3.625845      2.021639
  C      -8.697549     -4.142255      2.702829
  C      -9.416091     -3.004121      3.450884
  C      -9.671283     -4.680122      1.634407
  C      -8.403961     -5.351624      3.638941
  C      -7.249531     -5.380215      4.689776
  C      -7.536096     -6.570897      5.640849
  C      -7.278437     -4.137168      5.577146
  C      -0.699458     -2.338586      9.589596
  C      -1.255946     -3.005507      8.330154
  C      -0.482044     -4.240934      7.802088
  C      -0.404136     -5.338696      8.872170
  C       0.956124     -3.813068      7.448043
  C      -1.106231     -4.726700      6.461623
  C      -2.428368     -5.541508      6.320520
  C      -3.593285     -4.972723      7.132727
  C      -2.262000     -7.013699      6.756471
  H       1.976056      0.271607      1.931352
  H       2.862163     -1.117247      2.578550
  H       2.584300     -0.986233      0.834715
  H       1.033338     -2.671065      1.883349
  H       0.496879     -1.465857      3.045183
  H      -1.626501      0.476792      0.592789
  H      -1.076085      0.443279      2.283328
  H       0.044412      0.914245      0.990274
  H       0.477670     -2.416312     -0.599372
  H       0.971865     -0.705588     -0.626988
  H      -0.676178     -1.158199     -1.104949
  H      -2.101013     -2.139171      0.267356
  H      -1.069500     -3.248454      1.170501
  H      -1.413321     -1.027051      3.763582
  H      -1.074984     -2.777690      3.870825
  H      -2.582336     -2.118560      4.535758
  H      -4.400214     -1.272976      2.949771
  H      -3.236107     -0.158329      2.178541
  H      -4.142520     -1.325557      1.186793
  H      -6.612315     -2.202434      0.596361
  H      -8.244514     -2.758826      0.182182
  H      -8.006216     -1.584686      1.495041
  H      -6.700740     -3.308006      2.797748
  H      -6.933333     -4.479252      1.512629
  H      -9.818409     -2.265571      2.742412
  H     -10.264629     -3.402222      4.028477
  H      -8.752069     -2.474447      4.143979
  H     -10.556544     -5.131932      2.108532
  H      -9.187635     -5.452898      1.016587
  H     -10.024009     -3.880278      0.968229
  H      -8.268989     -6.231145      2.987129
  H      -9.339066     -5.549818      4.191683
  H      -6.683928     -6.717066      6.320923
  H      -7.718000     -7.512657      5.105687
  H      -8.428839     -6.357447      6.245791
  H      -8.293168     -4.012751      5.980925
  H      -6.581414     -4.255928      6.417910
  H      -6.990175     -3.229815      5.039518
  H      -0.686212     -3.027902     10.446442
  H       0.323085     -1.961660      9.446438
  H      -1.326703     -1.480553      9.872528
  H      -1.291198     -2.263445      7.513616
  H      -2.298328     -3.291684      8.523622
  H       0.071898     -6.245407      8.470724
  H      -1.396807     -5.615012      9.255457
  H       0.197898     -5.001521      9.728563
  H       1.530180     -4.669171      7.062488
  H       1.490915     -3.420839      8.324440
  H       0.952202     -3.031718      6.671927
  H      -0.332296     -5.322118      5.947647
  H      -1.247561     -3.825916      5.844823
  H      -3.402108     -5.088702      8.207807
  H      -3.771648     -3.915330      6.909434
  H      -4.511795     -5.527958      6.888947
  H      -3.141144     -7.591624      6.434529
  H      -1.362327     -7.486067      6.339235
  H      -2.189615     -7.087877      7.848461
  N      -4.707371     -2.968159      4.814728
  H      -4.641086     -2.196847      5.487435
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.831686489450
  N      -3.216088     -3.592110      2.415247
  C      -3.649107     -4.163468      1.144108
  C      -3.210637     -5.619206      1.145991
  N      -3.722675     -6.245775      2.383557
  C      -5.011209     -6.917799      2.169156
  C      -5.795917     -6.942764      3.462468
  N      -5.917426     -5.597259      4.033579
  Mo     -4.239151     -4.463300      3.981260
  N      -2.790570     -5.492461      4.873091
  C      -1.882823     -6.202481      3.965839
  C      -2.714492     -7.092466      3.052606
  H      -1.149746     -6.821550      4.503981
  H      -1.311135     -5.479861      3.352388
  H      -3.236373     -7.838386      3.668088
  H      -2.094819     -7.627547      2.309406
  H      -6.780490     -7.380953      3.235816
  H      -5.311838     -7.635663      4.180517
  H      -5.569980     -6.330305      1.425947
  H      -4.871663     -7.939532      1.764281
  H      -3.213607     -3.657495      0.271100
  H      -4.748244     -4.108148      1.008515
  H      -2.112597     -5.652691      1.164510
  H      -3.559003     -6.177040      0.257678
  C       2.127608     -0.811971      1.827282
  C       0.825648     -1.596052      2.009353
  C      -0.341933     -1.232300      1.055087
  C      -0.774796      0.228726      1.245291
  C       0.143928     -1.392054     -0.400197
  C      -1.522873     -2.243545      1.199420
  C      -2.563101     -2.249975      2.369892
  C      -1.868891     -2.020598      3.714519
  C      -3.646573     -1.176728      2.150120
  C      -7.591476     -2.482306      1.022642
  C      -7.414499     -3.624135      2.023626
  C      -8.699299     -4.144051      2.702924
  C      -9.420833     -3.008203      3.451705
  C      -9.671053     -4.682833      1.633015
  C      -8.404112     -5.353607      3.638388
  C      -7.249307     -5.381237      4.688639
  C      -7.534787     -6.571925      5.640379
  C      -7.279470     -4.138348      5.576555
  C      -0.692417     -2.341092      9.591130
  C      -1.250294     -3.005029      8.330716
  C      -0.479307     -4.241636      7.801195
  C      -0.402588     -5.340095      8.870675
  C       0.959429     -3.816433      7.446337
  C      -1.105610     -4.725201      6.460701
  C      -2.428883     -5.538132      6.320238
  C      -3.592433     -4.966380      7.132381
  C      -2.265525     -7.010589      6.756721
  H       1.974540      0.271264      1.942469
  H       2.860716     -1.118573      2.587731
  H       2.587328     -0.982498      0.843772
  H       1.036242     -2.672634      1.885140
  H       0.495089     -1.470607      3.047930
  H      -1.621578      0.473923      0.587485
  H      -1.076329      0.443327      2.279662
  H       0.048390      0.911561      0.989000
  H       0.476509     -2.423672     -0.595945
  H       0.980855     -0.715935     -0.623461
  H      -0.668801     -1.158675     -1.104482
  H      -2.097763     -2.140572      0.266197
  H      -1.069830     -3.249923      1.173118
  H      -1.415928     -1.022284      3.759228
  H      -1.085604     -2.773739      3.877424
  H      -2.592122     -2.104069      4.532969
  H      -4.404363     -1.270925      2.941393
  H      -3.239603     -0.156888      2.170334
  H      -4.143132     -1.326634      1.178952
  H      -6.616260     -2.198938      0.599408
  H      -8.247118     -2.758518      0.184061
  H      -8.011905     -1.583864      1.497187
  H      -6.705188     -3.304895      2.801133
  H      -6.932937     -4.476197      1.514932
  H      -9.824963     -2.270120      2.743716
  H     -10.268405     -3.408846      4.028998
  H      -8.758344     -2.477329      4.145404
  H     -10.555463     -5.137558      2.106022
  H      -9.185014     -5.453458      1.014397
  H     -10.025518     -3.882913      0.967820
  H      -8.269032     -6.232785      2.986094
  H      -9.338830     -5.552668      4.191517
  H      -6.682128     -6.716614      6.320240
  H      -7.715889     -7.514310      5.106019
  H      -8.427486     -6.359357      6.245700
  H      -8.294190     -4.015196      5.980730
  H      -6.582250     -4.256422      6.417264
  H      -6.992337     -3.230483      5.039142
  H      -0.680961     -3.031534     10.447099
  H       0.331042     -1.966348      9.448613
  H      -1.317643     -1.481890      9.875038
  H      -1.283349     -2.261830      7.515104
  H      -2.293432     -3.288861      8.523605
  H       0.071253     -6.247625      8.468445
  H      -1.395441     -5.614622      9.254805
  H       0.200997     -5.004514      9.726612
  H       1.531729     -4.673679      7.060674
  H       1.495373     -3.424949      8.322382
  H       0.956440     -3.035234      6.670031
  H      -0.332697     -5.320548      5.945239
  H      -1.247115     -3.823471      5.845200
  H      -3.402563     -5.084055      8.207539
  H      -3.766693     -3.908057      6.910150
  H      -4.513053     -5.517633      6.887454
  H      -3.146176     -7.586485      6.435267
  H      -1.367263     -7.485016      6.338730
  H      -2.192565     -7.085104      7.848631
  N      -4.711494     -2.967816      4.814445
  H      -4.644714     -2.201307      5.492606
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.831703083735
  N      -3.221451     -3.587369      2.413089
  C      -3.652520     -4.161210      1.142422
  C      -3.210820     -5.616046      1.144706
  N      -3.722359     -6.242974      2.382279
  C      -5.009852     -6.917093      2.168336
  C      -5.794363     -6.941619      3.461753
  N      -5.917599     -5.595789      4.031819
  Mo     -4.241093     -4.459206      3.979590
  N      -2.791769     -5.486130      4.873029
  C      -1.883675     -6.196420      3.965932
  C      -2.713765     -7.087227      3.052945
  H      -1.151050     -6.815858      4.504336
  H      -1.311675     -5.474098      3.352527
  H      -3.235241     -7.833812      3.668012
  H      -2.092132     -7.622058      2.311037
  H      -6.778622     -7.380833      3.235765
  H      -5.309442     -7.633405      4.180217
  H      -5.569573     -6.332166      1.423804
  H      -4.868960     -7.939326      1.765151
  H      -3.218506     -3.653855      0.269342
  H      -4.751675     -4.108974      1.007019
  H      -2.112759     -5.648350      1.162829
  H      -3.558231     -6.173957      0.255992
  C       2.125245     -0.809930      1.843208
  C       0.824679     -1.598185      2.015680
  C      -0.338862     -1.236088      1.056197
  C      -0.771020      0.226135      1.238761
  C       0.152315     -1.402158     -0.396650
  C      -1.521787     -2.245365      1.199562
  C      -2.567378     -2.245751      2.365182
  C      -1.880111     -2.009742      3.712177
  C      -3.650008     -1.173841      2.136939
  C      -7.598359     -2.484157      1.021582
  C      -7.418869     -3.624542      2.023582
  C      -8.702391     -4.147376      2.702580
  C      -9.426088     -3.012947      3.451675
  C      -9.673135     -4.688105      1.632782
  C      -8.404592     -5.356174      3.638334
  C      -7.248994     -5.381685      4.687507
  C      -7.531917     -6.572739      5.640121
  C      -7.281499     -4.139047      5.576065
  C      -0.679415     -2.349024      9.597303
  C      -1.240619     -3.006585      8.335056
  C      -0.474306     -4.243977      7.800592
  C      -0.398613     -5.345232      8.867289
  C       0.964961     -3.822089      7.444039
  C      -1.104565     -4.722231      6.459799
  C      -2.429749     -5.531872      6.319798
  C      -3.591081     -4.955735      7.132073
  C      -2.271190     -7.004861      6.756620
  H       1.968927      0.272421      1.962796
  H       2.855259     -1.118284      2.605978
  H       2.591121     -0.974221      0.861519
  H       1.039214     -2.673945      1.889835
  H       0.488715     -1.477096      3.052998
  H      -1.614559      0.468891      0.575964
  H      -1.077282      0.445099      2.270808
  H       0.053913      0.907240      0.983559
  H       0.479346     -2.436563     -0.587296
  H       0.994587     -0.732220     -0.618359
  H      -0.655482     -1.165707     -1.105578
  H      -2.092640     -2.144611      0.263531
  H      -1.069732     -3.252172      1.178177
  H      -1.419350     -1.014826      3.751197
  H      -1.104148     -2.767524      3.888299
  H      -2.609488     -2.079046      4.526528
  H      -4.410598     -1.264413      2.925885
  H      -3.243342     -0.153698      2.154169
  H      -4.143074     -1.327344      1.164504
  H      -6.623789     -2.199469      0.597826
  H      -8.253612     -2.762838      0.183479
  H      -8.020424     -1.585831      1.494957
  H      -6.711172     -3.302443      2.801435
  H      -6.934586     -4.475828      1.516115
  H      -9.834098     -2.276922      2.743675
  H     -10.271019     -3.415354      4.031621
  H      -8.763827     -2.479004      4.143295
  H     -10.556582     -5.144696      2.105853
  H      -9.185409     -5.457661      1.014151
  H     -10.029469     -3.888925      0.967689
  H      -8.268842     -6.235302      2.986092
  H      -9.338782     -5.556245      4.192008
  H      -6.677935     -6.715561      6.318773
  H      -7.712319     -7.515819      5.106678
  H      -8.424012     -6.361575      6.246798
  H      -8.296165     -4.018962      5.981274
  H      -6.583393     -4.255788      6.416232
  H      -6.997131     -3.229988      5.039213
  H      -0.669482     -3.042502     10.450829
  H       0.345168     -1.977108      9.455224
  H      -1.301421     -1.488691      9.884889
  H      -1.271509     -2.260419      7.522061
  H      -2.284567     -3.287542      8.527756
  H       0.071463     -6.253421      8.462091
  H      -1.391417     -5.617487      9.253189
  H       0.208152     -5.013503      9.722485
  H       1.534515     -4.680430      7.056713
  H       1.503195     -3.432788      8.319672
  H       0.962732     -3.040136      6.668457
  H      -0.333718     -5.317311      5.941079
  H      -1.245889     -3.818269      5.847416
  H      -3.403635     -5.077448      8.207246
  H      -3.758374     -3.895638      6.912792
  H      -4.515087     -5.499979      6.884255
  H      -3.154740     -7.577116      6.436680
  H      -1.375858     -7.482780      6.336265
  H      -2.196022     -7.080156      7.848271
  N      -4.717342     -2.965358      4.813937
  H      -4.650513     -2.207193      5.501462
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.831725339451
  N      -3.230380     -3.579684      2.409721
  C      -3.658896     -4.156830      1.139660
  C      -3.212471     -5.610379      1.142302
  N      -3.722527     -6.238164      2.379914
  C      -5.008339     -6.915527      2.167299
  C      -5.792099     -6.939289      3.461366
  N      -5.918231     -5.593207      4.030063
  Mo     -4.244743     -4.452135      3.976823
  N      -2.793655     -5.475374      4.871835
  C      -1.885187     -6.185960      3.965012
  C      -2.712739     -7.078740      3.052313
  H      -1.152417     -6.805056      4.503701
  H      -1.313455     -5.463608      3.351427
  H      -3.232897     -7.826449      3.667185
  H      -2.088305     -7.613009      2.312192
  H      -6.775739     -7.380431      3.236379
  H      -5.305807     -7.629553      4.180313
  H      -5.570273     -6.334509      1.421364
  H      -4.865306     -7.938353      1.766351
  H      -3.227122     -3.647511      0.266533
  H      -4.758194     -4.108733      1.004636
  H      -2.114333     -5.640208      1.159646
  H      -3.558403     -6.168960      0.253360
  C       2.120746     -0.808566      1.871800
  C       0.822773     -1.604295      2.026672
  C      -0.333743     -1.242653      1.059033
  C      -0.763646      0.221558      1.231038
  C       0.166195     -1.417348     -0.389854
  C      -1.519921     -2.248616      1.200151
  C      -2.574231     -2.239170      2.357946
  C      -1.898572     -1.992649      3.708878
  C      -3.654449     -1.168251      2.115430
  C      -7.608030     -2.488609      1.020114
  C      -7.425141     -3.626697      2.024112
  C      -8.707263     -4.153618      2.702366
  C      -9.434210     -3.021028      3.451331
  C      -9.676123     -4.697416      1.632681
  C      -8.405835     -5.361169      3.638699
  C      -7.249435     -5.382719      4.686776
  C      -7.528145     -6.574010      5.640908
  C      -7.286188     -4.140036      5.575323
  C      -0.658337     -2.360446      9.604916
  C      -1.225210     -3.008695      8.340441
  C      -0.465987     -4.247093      7.798272
  C      -0.391224     -5.352440      8.860790
  C       0.973819     -3.829901      7.438391
  C      -1.102607     -4.717596      6.457494
  C      -2.431104     -5.521701      6.318298
  C      -3.588457     -4.938263      7.131028
  C      -2.280558     -6.995476      6.755476
  H       1.958719      0.271741      2.001847
  H       2.846275     -1.121769      2.636930
  H       2.595765     -0.959645      0.892304
  H       1.043505     -2.678313      1.895853
  H       0.477597     -1.492524      3.061973
  H      -1.602312      0.461666      0.561196
  H      -1.076247      0.447153      2.259724
  H       0.064302      0.899533      0.977472
  H       0.486476     -2.455264     -0.573133
  H       1.015584     -0.755339     -0.608288
  H      -0.634122     -1.177486     -1.106024
  H      -2.083817     -2.151996      0.259438
  H      -1.069531     -3.256208      1.187441
  H      -1.422072     -1.004974      3.737993
  H      -1.137418     -2.759805      3.907736
  H      -2.639353     -2.035090      4.514777
  H      -4.419765     -1.252137      2.900481
  H      -3.246907     -0.148273      2.127692
  H      -4.141701     -1.327495      1.140924
  H      -6.634047     -2.201479      0.596622
  H      -8.261708     -2.771074      0.182052
  H      -8.033436     -1.590731      1.491362
  H      -6.719999     -3.299977      2.802352
  H      -6.936575     -4.476907      1.518934
  H      -9.846590     -2.287704      2.742984
  H     -10.276149     -3.425464      4.034180
  H      -8.772488     -2.483187      4.140488
  H     -10.558380     -5.156511      2.105565
  H      -9.185814     -5.465689      1.014467
  H     -10.034727     -3.899517      0.967299
  H      -8.267781     -6.240173      2.986792
  H      -9.339408     -5.563361      4.192617
  H      -6.672358     -6.713916      6.317900
  H      -7.707237     -7.518141      5.108880
  H      -8.419531     -6.364612      6.249187
  H      -8.301093     -4.024962      5.981399
  H      -6.587045     -4.254219      6.414985
  H      -7.006135     -3.229292      5.039141
  H      -0.650449     -3.058160     10.454982
  H       0.367903     -1.993054      9.462876
  H      -1.275195     -1.498278      9.898059
  H      -1.253659     -2.258148      7.531408
  H      -2.270153     -3.285590      8.533595
  H       0.072925     -6.261589      8.450917
  H      -1.383706     -5.621194      9.249963
  H       0.220764     -5.026484      9.714484
  H       1.539355     -4.689827      7.048692
  H       1.515729     -3.443380      8.313000
  H       0.972230     -3.047141      6.663611
  H      -0.335425     -5.312988      5.933881
  H      -1.242876     -3.810414      5.849462
  H      -3.404009     -5.066384      8.206027
  H      -3.744619     -3.875434      6.916609
  H      -4.517658     -5.471594      6.879200
  H      -3.168999     -7.561580      6.438225
  H      -1.390208     -7.479360      6.331340
  H      -2.201691     -7.071681      7.846695
  N      -4.727476     -2.960735      4.812799
  H      -4.660869     -2.217853      5.516955
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.831738528739
  N      -3.244659     -3.567484      2.404926
  C      -3.669579     -4.149255      1.135678
  C      -3.216414     -5.600784      1.139103
  N      -3.723202     -6.229929      2.377169
  C      -5.006841     -6.911659      2.167509
  C      -5.789023     -6.934693      3.462761
  N      -5.919633     -5.588532      4.029674
  Mo     -4.250285     -4.440846      3.973703
  N      -2.794932     -5.458353      4.868821
  C      -1.886160     -6.168966      3.962291
  C      -2.710667     -7.065482      3.050551
  H      -1.151845     -6.786014      4.501333
  H      -1.316117     -5.446123      3.347687
  H      -3.227796     -7.814930      3.665898
  H      -2.083214     -7.598461      2.311947
  H      -6.771539     -7.379221      3.239249
  H      -5.300442     -7.622732      4.182299
  H      -5.572277     -6.335378      1.420555
  H      -4.861039     -7.935098      1.769078
  H      -3.241316     -3.637454      0.262223
  H      -4.769153     -4.106954      1.001409
  H      -2.118120     -5.625941      1.155463
  H      -3.560083     -6.161425      0.250515
  C       2.112468     -0.808156      1.916323
  C       0.818458     -1.614505      2.044981
  C      -0.327122     -1.252117      1.065045
  C      -0.753087      0.214928      1.222899
  C       0.186282     -1.438210     -0.377724
  C      -1.518038     -2.252940      1.202002
  C      -2.584958     -2.228999      2.348223
  C      -1.926723     -1.967905      3.704753
  C      -3.660766     -1.158669      2.084443
  C      -7.621974     -2.500335      1.013014
  C      -7.434224     -3.633604      2.021754
  C      -8.714488     -4.163565      2.701322
  C      -9.444393     -3.031392      3.448107
  C      -9.681871     -4.712847      1.633453
  C      -8.408502     -5.368112      3.640137
  C      -7.251221     -5.383438      4.687336
  C      -7.523754     -6.575083      5.643105
  C      -7.294104     -4.140166      5.574733
  C      -0.625024     -2.375653      9.612946
  C      -1.200924     -3.012055      8.346598
  C      -0.452469     -4.252673      7.794591
  C      -0.380952     -5.363626      8.851422
  C       0.988674     -3.843530      7.430695
  C      -1.097272     -4.712494      6.453893
  C      -2.431794     -5.506577      6.315135
  C      -3.582645     -4.911966      7.128806
  C      -2.294042     -6.981706      6.751891
  H       1.941918      0.268637      2.062957
  H       2.832264     -1.129321      2.683608
  H       2.599210     -0.938878      0.939538
  H       1.047794     -2.685768      1.906374
  H       0.459226     -1.516498      3.076854
  H      -1.585230      0.452112      0.543980
  H      -1.073534      0.450002      2.247020
  H       0.079179      0.888142      0.971107
  H       0.499620     -2.479949     -0.551278
  H       1.043940     -0.784998     -0.590521
  H      -0.603809     -1.195608     -1.104181
  H      -2.071150     -2.163321      0.254236
  H      -1.070419     -3.261803      1.203235
  H      -1.428381     -0.990966      3.721146
  H      -1.187615     -2.747410      3.935711
  H      -2.683998     -1.973032      4.496299
  H      -4.433367     -1.233762      2.863211
  H      -3.251176     -0.139398      2.091123
  H      -4.138829     -1.325268      1.106642
  H      -6.648965     -2.210506      0.589074
  H      -8.273820     -2.789023      0.175687
  H      -8.051754     -1.602486      1.480301
  H      -6.731246     -3.299884      2.798910
  H      -6.941109     -4.483579      1.520697
  H      -9.861305     -2.302270      2.738057
  H     -10.283130     -3.436552      4.034997
  H      -8.782776     -2.488301      4.133258
  H     -10.562738     -5.173380      2.107491
  H      -9.189367     -5.481257      1.017114
  H     -10.042909     -3.917718      0.966116
  H      -8.267112     -6.247767      2.989945
  H      -9.341252     -5.572586      4.194546
  H      -6.666170     -6.710653      6.318652
  H      -7.699755     -7.520495      5.112319
  H      -8.415013     -6.368538      6.252476
  H      -8.309687     -4.030991      5.980778
  H      -6.594377     -4.250500      6.414444
  H      -7.019135     -3.227812      5.038767
  H      -0.619744     -3.078233     10.458984
  H       0.403538     -2.015261      9.469753
  H      -1.234115     -1.510430      9.913227
  H      -1.226557     -2.256279      7.542374
  H      -2.247121     -3.282752      8.541598
  H       0.073983     -6.274585      8.435272
  H      -1.373502     -5.626290      9.244550
  H       0.238076     -5.046498      9.703362
  H       1.547752     -4.706158      7.037676
  H       1.535792     -3.461787      8.304152
  H       0.989283     -3.059436      6.657283
  H      -0.335772     -5.310400      5.925062
  H      -1.233198     -3.801327      5.850682
  H      -3.402035     -5.049384      8.203357
  H      -3.722272     -3.845372      6.921615
  H      -4.519250     -5.429399      6.871676
  H      -3.189831     -7.538170      6.438393
  H      -1.411249     -7.474652      6.322387
  H      -2.210101     -7.059463      7.842525
  N      -4.742039     -2.952761      4.811681
  H      -4.676868     -2.231458      5.538200
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.831753181315
  N      -3.243321     -3.567675      2.405324
  C      -3.668845     -4.148638      1.136168
  C      -3.215756     -5.600162      1.139752
  N      -3.721901     -6.229592      2.377891
  C      -5.005868     -6.910744      2.168520
  C      -5.787877     -6.934349      3.464223
  N      -5.918309     -5.588564      4.031661
  Mo     -4.248687     -4.441503      3.974973
  N      -2.792990     -5.459824      4.868391
  C      -1.883948     -6.169681      3.961896
  C      -2.708985     -7.066262      3.049785
  H      -1.148733     -6.785789      4.500747
  H      -1.314677     -5.446275      3.347177
  H      -3.225678     -7.815745      3.665435
  H      -2.082592     -7.598854      2.310125
  H      -6.770251     -7.379079      3.240293
  H      -5.299435     -7.622882      4.183439
  H      -5.571498     -6.333379      1.422558
  H      -4.860506     -7.933839      1.769096
  H      -3.240391     -3.637513      0.262466
  H      -4.768475     -4.105609      1.001878
  H      -2.117417     -5.624070      1.156602
  H      -3.558911     -6.161815      0.251645
  C       2.113693     -0.810974      1.903628
  C       0.818315     -1.614281      2.038315
  C      -0.329813     -1.249498      1.061898
  C      -0.754588      0.217355      1.224520
  C       0.179936     -1.432186     -0.382583
  C      -1.520288     -2.250500      1.199957
  C      -2.582782     -2.229850      2.350317
  C      -1.918741     -1.974538      3.705146
  C      -3.658402     -1.157377      2.093122
  C      -7.619439     -2.502120      1.011062
  C      -7.432147     -3.635375      2.020083
  C      -8.712559     -4.162872      2.701623
  C      -9.440033     -3.028917      3.447936
  C      -9.681813     -4.711669      1.635235
  C      -8.407235     -5.367269      3.640670
  C      -7.250549     -5.382913      4.688772
  C      -7.524124     -6.574289      5.644102
  C      -7.292617     -4.139136      5.575158
  C      -0.633415     -2.372305      9.611902
  C      -1.207448     -3.012993      8.346847
  C      -0.456141     -4.253333      7.798136
  C      -0.386095     -5.363167      8.856239
  C       0.985430     -3.842974      7.437236
  C      -1.096963     -4.715717      6.456628
  C      -2.431460     -5.509654      6.315336
  C      -3.583500     -4.916494      7.128336
  C      -2.293521     -6.985092      6.750645
  H       1.945944      0.266274      2.049752
  H       2.836299     -1.132745      2.667970
  H       2.595064     -0.944167      0.924526
  H       1.044399     -2.686125      1.899684
  H       0.462624     -1.514208      3.071284
  H      -1.589074      0.457000      0.549291
  H      -1.070892      0.450534      2.250377
  H       0.077164      0.890637      0.971150
  H       0.498000     -2.472038     -0.558640
  H       1.033536     -0.774192     -0.597083
  H      -0.613848     -1.192964     -1.106112
  H      -2.076684     -2.159034      0.254356
  H      -1.072601     -3.259445      1.197683
  H      -1.425703     -0.994943      3.725447
  H      -1.174242     -2.751731      3.926041
  H      -2.671717     -1.990574      4.500280
  H      -4.428880     -1.234034      2.873833
  H      -3.247261     -0.138847      2.101734
  H      -4.139305     -1.320937      1.116266
  H      -6.646343     -2.212905      0.586852
  H      -8.271721     -2.790136      0.173875
  H      -8.048506     -1.604104      1.478653
  H      -6.727534     -3.302416      2.796050
  H      -6.940929     -4.486261      1.518766
  H      -9.856952     -2.300291      2.737427
  H     -10.278538     -3.432286      4.036357
  H      -8.776701     -2.485740      4.131339
  H     -10.563704     -5.168871      2.110544
  H      -9.191834     -5.482637      1.020077
  H     -10.040863     -3.916791      0.966536
  H      -8.265262     -6.247014      2.990767
  H      -9.340198     -5.571788      4.194694
  H      -6.667349     -6.710817      6.320421
  H      -7.700228     -7.519273      5.112624
  H      -8.415877     -6.367019      6.252516
  H      -8.308509     -4.028187      5.979996
  H      -6.593732     -4.249816      6.415526
  H      -7.015987     -3.227596      5.038657
  H      -0.626620     -3.072975     10.459526
  H       0.394284     -2.009741      9.468163
  H      -1.244804     -1.507973      9.910047
  H      -1.234852     -2.259112      7.540899
  H      -2.253079     -3.285557      8.542238
  H       0.070654     -6.274022      8.441879
  H      -1.379412     -5.626380      9.247048
  H       0.230419     -5.044773      9.709532
  H       1.546073     -4.705131      7.045431
  H       1.530389     -3.460770      8.311825
  H       0.987093     -3.058907      6.663819
  H      -0.334210     -5.315183      5.931301
  H      -1.230199     -3.805745      5.851042
  H      -3.403049     -5.054386      8.202843
  H      -3.724317     -3.849997      6.921594
  H      -4.519109     -5.435315      6.870464
  H      -3.189070     -7.541639      6.436609
  H      -1.410402     -7.477584      6.321313
  H      -2.210001     -7.063245      7.841322
  N      -4.737513     -2.952988      4.813485
  H      -4.672990     -2.225697      5.534025
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.831765048902
  N      -3.247230     -3.564681      2.404658
  C      -3.672223     -4.145922      1.135450
  C      -3.216801     -5.596934      1.139541
  N      -3.721026     -6.227114      2.377795
  C      -5.004826     -6.908854      2.170021
  C      -5.786037     -6.933345      3.466706
  N      -5.918000     -5.587834      4.034304
  Mo     -4.249510     -4.439233      3.975070
  N      -2.791099     -5.455401      4.866163
  C      -1.881765     -6.164548      3.959736
  C      -2.706562     -7.063253      3.048315
  H      -1.144197     -6.777782      4.498633
  H      -1.314637     -5.440451      3.343820
  H      -3.221516     -7.812979      3.665074
  H      -2.080712     -7.595154      2.307837
  H      -6.767694     -7.379777      3.242905
  H      -5.296549     -7.621474      4.185629
  H      -5.571660     -6.331145      1.425231
  H      -4.859271     -7.931703      1.770013
  H      -3.244533     -3.635089      0.261304
  H      -4.771943     -4.103890      1.001305
  H      -2.118376     -5.617322      1.157238
  H      -3.558189     -6.160627      0.252053
  C       2.112345     -0.815553      1.906875
  C       0.817309     -1.620202      2.037799
  C      -0.330426     -1.250773      1.062165
  C      -0.752182      0.216668      1.227421
  C       0.178883     -1.431485     -0.382724
  C      -1.522275     -2.249765      1.199339
  C      -2.584005     -2.228326      2.350675
  C      -1.919333     -1.975601      3.705760
  C      -3.657325     -1.152832      2.094261
  C      -7.620853     -2.506583      1.008007
  C      -7.432762     -3.637905      2.019314
  C      -8.713153     -4.165459      2.701480
  C      -9.441024     -3.031153      3.446596
  C      -9.682152     -4.715476      1.635457
  C      -8.407215     -5.369333      3.640803
  C      -7.251583     -5.382974      4.690447
  C      -7.524755     -6.573710      5.645981
  C      -7.294677     -4.138116      5.574774
  C      -0.629835     -2.369847      9.609223
  C      -1.205449     -3.012899      8.346042
  C      -0.455187     -4.254694      7.799254
  C      -0.389174     -5.364348      8.857752
  C       0.987769     -3.846957      7.440718
  C      -1.093892     -4.717496      6.457089
  C      -2.430713     -5.507439      6.313656
  C      -3.581659     -4.912378      7.126607
  C      -2.296175     -6.983605      6.747014
  H       1.944330      0.260211      2.062576
  H       2.837510     -1.143324      2.666160
  H       2.590003     -0.940504      0.924843
  H       1.043275     -2.691215      1.893752
  H       0.460756     -1.524919      3.070918
  H      -1.586667      0.459469      0.553221
  H      -1.067058      0.449660      2.253764
  H       0.080760      0.888487      0.974081
  H       0.499787     -2.470036     -0.560870
  H       1.030299     -0.770447     -0.596676
  H      -0.616391     -1.193824     -1.105141
  H      -2.078745     -2.157675      0.253964
  H      -1.076204     -3.259563      1.197145
  H      -1.422292     -0.998067      3.726134
  H      -1.178463     -2.756487      3.925896
  H      -2.673232     -1.989202      4.499771
  H      -4.427434     -1.228668      2.875510
  H      -3.242997     -0.135709      2.103840
  H      -4.138962     -1.314791      1.117568
  H      -6.647562     -2.215086      0.585664
  H      -8.270399     -2.797236      0.169666
  H      -8.053564     -1.609395      1.473786
  H      -6.728819     -3.302633      2.794840
  H      -6.940234     -4.488997      1.519810
  H      -9.857734     -2.303270      2.735275
  H     -10.279774     -3.434222      4.034843
  H      -8.777730     -2.487444      4.129572
  H     -10.564647     -5.171135      2.111078
  H      -9.192730     -5.487960      1.021759
  H     -10.040037     -3.921424      0.965177
  H      -8.262736     -6.248955      2.991363
  H      -9.340287     -5.575620      4.193990
  H      -6.669096     -6.709390      6.323817
  H      -7.699093     -7.518873      5.114320
  H      -8.417806     -6.366526      6.252550
  H      -8.311269     -4.025894      5.977547
  H      -6.597163     -4.247877      6.416415
  H      -7.016847     -3.227645      5.037064
  H      -0.622267     -3.068845     10.458235
  H       0.397748     -2.007770      9.463663
  H      -1.240851     -1.504872      9.906257
  H      -1.233938     -2.260522      7.538736
  H      -2.250868     -3.284789      8.543347
  H       0.066371     -6.276128      8.444146
  H      -1.383825     -5.625459      9.246600
  H       0.226278     -5.047229      9.712292
  H       1.547320     -4.710046      7.049426
  H       1.532124     -3.466227      8.316292
  H       0.992312     -3.062552      6.667697
  H      -0.331638     -5.320491      5.935013
  H      -1.221988     -3.808161      5.849297
  H      -3.402123     -5.053246      8.200897
  H      -3.718848     -3.845003      6.922279
  H      -4.518384     -5.428182      6.866890
  H      -3.194261     -7.537256      6.435199
  H      -1.415815     -7.478497      6.314804
  H      -2.209795     -7.062439      7.837492
  N      -4.738543     -2.950898      4.814054
  H      -4.675907     -2.225037      5.536033
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.831770207224
  N      -3.250458     -3.561316      2.401436
  C      -3.673914     -4.143558      1.132110
  C      -3.215591     -5.593855      1.137207
  N      -3.718060     -6.224293      2.375979
  C      -5.001133     -6.907850      2.169328
  C      -5.781974     -6.933191      3.466149
  N      -5.916758     -5.587572      4.033260
  Mo     -4.250163     -4.436144      3.972486
  N      -2.788833     -5.448703      4.862718
  C      -1.878325     -6.156838      3.956737
  C      -2.701714     -7.058279      3.046417
  H      -1.138643     -6.767083      4.496031
  H      -1.313375     -5.432103      3.339607
  H      -3.214857     -7.808320      3.664270
  H      -2.075492     -7.589436      2.305774
  H      -6.762513     -7.382203      3.242659
  H      -5.290777     -7.619867      4.185267
  H      -5.569096     -6.330787      1.424895
  H      -4.854471     -7.930642      1.769525
  H      -3.246816     -3.632689      0.257697
  H      -4.773551     -4.103350      0.997684
  H      -2.117124     -5.611110      1.155485
  H      -3.555306     -6.159348      0.250214
  C       2.117833     -0.831295      1.910479
  C       0.821210     -1.634284      2.036046
  C      -0.326170     -1.254869      1.063527
  C      -0.741375      0.213578      1.235974
  C       0.180955     -1.430724     -0.382751
  C      -1.521847     -2.249481      1.197615
  C      -2.584688     -2.226366      2.348186
  C      -1.921530     -1.975188      3.704299
  C      -3.656059     -1.148949      2.090991
  C      -7.633989     -2.503240      1.011828
  C      -7.440453     -3.634453      2.022254
  C      -8.718266     -4.168352      2.704335
  C      -9.450148     -3.038348      3.451950
  C      -9.685841     -4.719924      1.637707
  C      -8.407167     -5.373065      3.640813
  C      -7.250836     -5.385283      4.689987
  C      -7.521198     -6.577267      5.644404
  C      -7.294737     -4.141156      5.575163
  C      -0.629558     -2.365098      9.607638
  C      -1.205489     -3.009717      8.345350
  C      -0.455732     -4.252564      7.800423
  C      -0.393498     -5.362113      8.859271
  C       0.988576     -3.846872      7.444972
  C      -1.091863     -4.715372      6.457009
  C      -2.430229     -5.502415      6.310804
  C      -3.581120     -4.906091      7.122772
  C      -2.298719     -6.979209      6.742863
  H       1.952528      0.242971      2.078870
  H       2.844765     -1.169204      2.663570
  H       2.591651     -0.946334      0.925367
  H       1.044582     -2.704606      1.883279
  H       0.465065     -1.546148      3.069870
  H      -1.575372      0.463333      0.563696
  H      -1.054339      0.443577      2.263594
  H       0.094268      0.882842      0.984707
  H       0.498886     -2.469150     -0.566661
  H       1.033666     -0.770669     -0.594581
  H      -0.614855     -1.187555     -1.102795
  H      -2.077256     -2.153956      0.251997
  H      -1.079654     -3.261008      1.194168
  H      -1.420418     -0.999779      3.724738
  H      -1.184655     -2.759540      3.925585
  H      -2.677150     -1.985382      4.496912
  H      -4.426501     -1.224042      2.872082
  H      -3.239672     -0.132713      2.101197
  H      -4.137480     -1.310293      1.114123
  H      -6.661959     -2.205213      0.591211
  H      -8.280536     -2.796971      0.172246
  H      -8.072940     -1.609357      1.478144
  H      -6.737938     -3.296497      2.797928
  H      -6.944065     -4.482829      1.522042
  H      -9.869525     -2.310474      2.742192
  H     -10.287509     -3.445869      4.039125
  H      -8.788749     -2.493843      4.136078
  H     -10.566531     -5.179417      2.113010
  H      -9.194244     -5.489680      1.022325
  H     -10.046698     -3.925887      0.968988
  H      -8.260142     -6.250860      2.989542
  H      -9.339015     -5.583904      4.194397
  H      -6.665412     -6.711879      6.322301
  H      -7.693454     -7.522221      5.111687
  H      -8.414819     -6.372407      6.250963
  H      -8.311280     -4.029597      5.978249
  H      -6.596925     -4.250943      6.416569
  H      -7.017592     -3.230303      5.037711
  H      -0.621714     -3.063116     10.457474
  H       0.397925     -2.003045      9.461405
  H      -1.240693     -1.499882      9.903734
  H      -1.233990     -2.258414      7.537051
  H      -2.250941     -3.280983      8.543322
  H       0.061994     -6.274391      8.446704
  H      -1.389469     -5.622088      9.245503
  H       0.220053     -5.045748      9.715472
  H       1.547365     -4.710532      7.053849
  H       1.531947     -3.467991      8.321943
  H       0.995972     -3.061654      6.672795
  H      -0.329406     -5.320542      5.937773
  H      -1.216098     -3.806338      5.847921
  H      -3.403364     -5.049021      8.197103
  H      -3.715536     -3.838109      6.919995
  H      -4.518514     -5.419586      6.860912
  H      -3.198746     -7.530523      6.432524
  H      -1.420476     -7.476045      6.308608
  H      -2.210441     -7.058773      7.833172
  N      -4.741599     -2.948243      4.811059
  H      -4.682118     -2.225101      5.534641
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.831773251025
  N      -3.259041     -3.555203      2.403059
  C      -3.683377     -4.137261      1.133842
  C      -3.222833     -5.587142      1.137796
  N      -3.721572     -6.218344      2.377720
  C      -5.004561     -6.903119      2.173891
  C      -5.783035     -6.929846      3.471712
  N      -5.918906     -5.584258      4.039377
  Mo     -4.253829     -4.430484      3.975650
  N      -2.788125     -5.440218      4.861825
  C      -1.878617     -6.147334      3.953940
  C      -2.702539     -7.050580      3.046089
  H      -1.136178     -6.755414      4.491796
  H      -1.316701     -5.421990      3.334856
  H      -3.213185     -7.801038      3.665495
  H      -2.077359     -7.580902      2.303963
  H      -6.763191     -7.380288      3.249550
  H      -5.289631     -7.615847      4.189888
  H      -5.574446     -6.325948      1.430964
  H      -4.858036     -7.925718      1.773467
  H      -3.258235     -3.625467      0.258937
  H      -4.783142     -4.098445      1.001288
  H      -2.124326     -5.602349      1.154210
  H      -3.563209     -6.153105      0.251336
  C       2.112876     -0.833212      1.919332
  C       0.816896     -1.638145      2.038601
  C      -0.329160     -1.255496      1.065634
  C      -0.741376      0.213793      1.237983
  C       0.178204     -1.431780     -0.380566
  C      -1.526693     -2.247691      1.199440
  C      -2.589536     -2.222198      2.350111
  C      -1.926201     -1.973492      3.706649
  C      -3.658325     -1.142108      2.093695
  C      -7.626458     -2.520394      0.999047
  C      -7.436555     -3.644682      2.017760
  C      -8.716748     -4.175149      2.697936
  C      -9.451449     -3.041799      3.437628
  C      -9.680583     -4.732136      1.630542
  C      -8.408213     -5.374977      3.641219
  C      -7.254461     -5.381664      4.693185
  C      -7.525071     -6.570397      5.651508
  C      -7.300895     -4.134216      5.573576
  C      -0.612981     -2.369876      9.608623
  C      -1.193679     -3.012458      8.347416
  C      -0.448800     -4.257297      7.800559
  C      -0.390543     -5.368571      8.857852
  C       0.997037     -3.856691      7.445555
  C      -1.086689     -4.716258      6.456506
  C      -2.428442     -5.497486      6.309600
  C      -3.576334     -4.898330      7.123588
  C      -2.302091     -6.975631      6.738721
  H       1.946773      0.239321      2.097897
  H       2.840894     -1.177598      2.668414
  H       2.585607     -0.938822      0.932640
  H       1.041496     -2.707518      1.880835
  H       0.458428     -1.555301      3.072064
  H      -1.573634      0.465699      0.564368
  H      -1.055817      0.444433      2.264988
  H       0.096156      0.881228      0.988099
  H       0.493244     -2.470856     -0.565638
  H       1.032674     -0.773770     -0.591614
  H      -0.616875     -1.185600     -1.100469
  H      -2.082131     -2.151110      0.253919
  H      -1.086858     -3.260191      1.195982
  H      -1.417600     -1.002024      3.726198
  H      -1.195860     -2.763624      3.929203
  H      -2.682758     -1.977012      4.498807
  H      -4.428004     -1.215960      2.875753
  H      -3.239178     -0.126951      2.104023
  H      -4.141077     -1.302344      1.117313
  H      -6.652652     -2.222665      0.582495
  H      -8.267104     -2.821292      0.157467
  H      -8.070476     -1.624643      1.456953
  H      -6.737613     -3.301253      2.794349
  H      -6.937405     -4.495989      1.525263
  H      -9.867233     -2.316569      2.723040
  H     -10.291820     -3.446806      4.022285
  H      -8.793025     -2.495023      4.122811
  H     -10.562541     -5.190003      2.105134
  H      -9.186674     -5.504345      1.020112
  H     -10.039707     -3.941269      0.957123
  H      -8.259292     -6.255915      2.994623
  H      -9.341335     -5.583503      4.193622
  H      -6.670882     -6.700844      6.332267
  H      -7.694301     -7.517737      5.122082
  H      -8.420651     -6.364813      6.254968
  H      -8.318037     -4.021450      5.974782
  H      -6.604346     -4.240097      6.416532
  H      -7.023421     -3.225474      5.032626
  H      -0.604346     -3.068534     10.457943
  H       0.414833     -2.009792      9.459914
  H      -1.221625     -1.503631      9.906854
  H      -1.221906     -2.260833      7.539416
  H      -2.239431     -3.280731      8.547935
  H       0.062267     -6.281610      8.443987
  H      -1.387587     -5.626045      9.243008
  H       0.223419     -5.055566      9.715002
  H       1.551830     -4.721557      7.051407
  H       1.542522     -3.482969      8.323418
  H       1.007476     -3.069027      6.675883
  H      -0.326413     -5.323962      5.937104
  H      -1.207131     -3.806115      5.848277
  H      -3.398710     -5.044586      8.197516
  H      -3.706112     -3.829291      6.923533
  H      -4.516106     -5.407091      6.861012
  H      -3.206120     -7.522303      6.431857
  H      -1.428351     -7.475871      6.299317
  H      -2.208984     -7.057420      7.828486
  N      -4.746627     -2.943602      4.815553
  H      -4.689523     -2.225717      5.543140
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.831144386968
  N      -3.257186     -3.555813      2.400455
  C      -3.680223     -4.138794      1.131313
  C      -3.219495     -5.588648      1.136579
  N      -3.718721     -6.218682      2.376975
  C      -5.001240     -6.904302      2.172964
  C      -5.780237     -6.930258      3.470270
  N      -5.917594     -5.584084      4.036527
  Mo     -4.252988     -4.429374      3.973120
  N      -2.787017     -5.437316      4.860986
  C      -1.876764     -6.144990      3.954227
  C      -2.699712     -7.049532      3.047003
  H      -1.134349     -6.752215      4.493102
  H      -1.314920     -5.420023      3.334674
  H      -3.210496     -7.799556      3.666852
  H      -2.073855     -7.580375      2.305784
  H      -6.759901     -7.381857      3.248466
  H      -5.286326     -7.614794      4.189472
  H      -5.570826     -6.328082      1.429074
  H      -4.854026     -7.927241      1.773639
  H      -3.254457     -3.627256      0.256517
  H      -4.779828     -4.100406      0.997952
  H      -2.120999     -5.604054      1.153238
  H      -3.559700     -6.155107      0.250383
  C       2.112314     -0.826769      1.919516
  C       0.817674     -1.633845      2.038381
  C      -0.327060     -1.256685      1.061790
  C      -0.741891      0.212596      1.227870
  C       0.183095     -1.437613     -0.382862
  C      -1.523250     -2.250242      1.197182
  C      -2.586604     -2.223351      2.347173
  C      -1.923497     -1.974669      3.703915
  C      -3.654552     -1.142839      2.089625
  C      -7.636181     -2.511146      1.006752
  C      -7.442127     -3.637220      2.022627
  C      -8.720284     -4.174367      2.701174
  C      -9.458397     -3.046198      3.445336
  C      -9.682699     -4.730681      1.632120
  C      -8.407714     -5.376203      3.640549
  C      -7.252915     -5.383095      4.691189
  C      -7.521608     -6.573279      5.648356
  C      -7.300143     -4.136828      5.573289
  C      -0.613227     -2.371112      9.611035
  C      -1.193345     -3.012870      8.349125
  C      -0.450022     -4.259182      7.803549
  C      -0.396111     -5.370717      8.860804
  C       0.997366     -3.861653      7.451408
  C      -1.086443     -4.716568      6.458206
  C      -2.429376     -5.495237      6.309140
  C      -3.577286     -4.894105      7.121638
  C      -2.306308     -6.973727      6.738221
  H       1.943971      0.245853      2.095472
  H       2.839600     -1.168284      2.670632
  H       2.587126     -0.933671      0.933966
  H       1.044810     -2.703273      1.884522
  H       0.456687     -1.548459      3.070812
  H      -1.572767      0.460875      0.551199
  H      -1.059486      0.446317      2.253185
  H       0.095314      0.880371      0.977832
  H       0.498536     -2.477301     -0.563740
  H       1.037909     -0.780310     -0.594722
  H      -0.610651     -1.193870     -1.105064
  H      -2.078511     -2.156260      0.251233
  H      -1.082249     -3.262198      1.195970
  H      -1.413674     -1.003843      3.723406
  H      -1.194149     -2.765622      3.926853
  H      -2.679868     -1.977271      4.496258
  H      -4.424376     -1.215540      2.871623
  H      -3.234872     -0.127844      2.099087
  H      -4.137286     -1.303752      1.113330
  H      -6.663393     -2.207954      0.591764
  H      -8.274724     -2.813012      0.163916
  H      -8.084676     -1.618534      1.466415
  H      -6.744675     -3.293174      2.800299
  H      -6.939659     -4.485375      1.528146
  H      -9.875788     -2.318939      2.733754
  H     -10.297989     -3.456131      4.027689
  H      -8.801886     -2.500739      4.133448
  H     -10.562465     -5.194061      2.105435
  H      -9.186126     -5.498299      1.018064
  H     -10.045490     -3.938406      0.962337
  H      -8.257797     -6.255071      2.991428
  H      -9.339713     -5.588207      4.193537
  H      -6.666887     -6.703131      6.328552
  H      -7.689734     -7.520374      5.118107
  H      -8.417162     -6.369782      6.252575
  H      -8.316873     -4.025992      5.976085
  H      -6.602367     -4.242689      6.415214
  H      -7.024678     -3.227032      5.033045
  H      -0.606372     -3.069886     10.460272
  H       0.415180     -2.012250      9.463474
  H      -1.221154     -1.504165      9.908678
  H      -1.218920     -2.261376      7.540919
  H      -2.239900     -3.279107      8.548233
  H       0.056250     -6.284409      8.447868
  H      -1.394487     -5.626700      9.243487
  H       0.216258     -5.058853      9.719490
  H       1.550744     -4.727432      7.057281
  H       1.542230     -3.490199      8.330621
  H       1.011032     -3.073167      6.682619
  H      -0.326332     -5.325464      5.940020
  H      -1.204382     -3.806005      5.850122
  H      -3.401476     -5.040456      8.195846
  H      -3.705029     -3.824860      6.921191
  H      -4.517650     -5.401188      6.857898
  H      -3.211408     -7.518468      6.431122
  H      -1.433557     -7.475743      6.298828
  H      -2.213583     -7.056002      7.827973
  N      -4.747429     -2.941996      4.811123
  H      -4.692554     -2.223507      5.538815
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.831777485184
  N      -3.261280     -3.547622      2.397133
  C      -3.681990     -4.131703      1.127957
  C      -3.218534     -5.580811      1.132818
  N      -3.715854     -6.210937      2.374058
  C      -4.996324     -6.900450      2.171124
  C      -5.774277     -6.926882      3.468695
  N      -5.916524     -5.580149      4.033067
  Mo     -4.254912     -4.420258      3.969962
  N      -2.785232     -5.422842      4.858095
  C      -1.874227     -6.129994      3.951530
  C      -2.694795     -7.037540      3.045686
  H      -1.130346     -6.735204      4.490752
  H      -1.314404     -5.404385      3.330994
  H      -3.203866     -7.788356      3.666082
  H      -2.067143     -7.567761      2.305403
  H      -6.752525     -7.382281      3.248887
  H      -5.277257     -7.607973      4.188958
  H      -5.567532     -6.327148      1.426225
  H      -4.846513     -7.923639      1.773327
  H      -3.257414     -3.618020      0.253779
  H      -4.781570     -4.096174      0.994831
  H      -2.119992     -5.595524      1.147565
  H      -3.559391     -6.147110      0.246799
  C       2.117071     -0.832526      1.927419
  C       0.822981     -1.641118      2.039496
  C      -0.319746     -1.261601      1.061723
  C      -0.730003      0.209342      1.224472
  C       0.191028     -1.447194     -0.382095
  C      -1.519186     -2.251202      1.197417
  C      -2.586225     -2.217372      2.343576
  C      -1.927464     -1.967535      3.702337
  C      -3.650434     -1.134942      2.080101
  C      -7.660479     -2.510487      1.009911
  C      -7.456817     -3.632377      2.028395
  C      -8.730767     -4.183400      2.703331
  C      -9.480169     -3.064486      3.450093
  C      -9.686649     -4.745655      1.631632
  C      -8.408582     -5.384174      3.640886
  C      -7.251800     -5.384710      4.688907
  C      -7.513148     -6.575627      5.647665
  C      -7.304792     -4.138397      5.570811
  C      -0.598224     -2.373440      9.612617
  C      -1.180666     -3.011721      8.349997
  C      -0.446196     -4.264495      7.807245
  C      -0.405884     -5.376264      8.864819
  C       1.006004     -3.879825      7.460579
  C      -1.081979     -4.716116      6.459430
  C      -2.430180     -5.484564      6.306409
  C      -3.574342     -4.874548      7.117462
  C      -2.319910     -6.964677      6.733984
  H       1.948449      0.238423      2.112845
  H       2.844237     -1.180607      2.675682
  H       2.592791     -0.930397      0.941324
  H       1.051594     -2.709726      1.881785
  H       0.459642     -1.560785      3.071493
  H      -1.558500      0.458917      0.545329
  H      -1.049577      0.445655      2.248558
  H       0.110003      0.873876      0.975418
  H       0.496757     -2.490052     -0.561449
  H       1.052553     -0.798474     -0.593382
  H      -0.599010     -1.196102     -1.105816
  H      -2.071939     -2.158111      0.249780
  H      -1.081218     -3.264387      1.199755
  H      -1.408958     -1.001318      3.720244
  H      -1.206263     -2.763872      3.932540
  H      -2.686627     -1.959464      4.491801
  H      -4.422181     -1.203354      2.860490
  H      -3.228587     -0.120787      2.087438
  H      -4.131302     -1.297517      1.103125
  H      -6.689609     -2.194764      0.599703
  H      -8.290087     -2.823050      0.164260
  H      -8.123790     -1.623152      1.465045
  H      -6.766180     -3.279103      2.808008
  H      -6.942784     -4.475522      1.537457
  H      -9.900592     -2.336826      2.740713
  H     -10.318667     -3.483817      4.027333
  H      -8.830481     -2.517646      4.143646
  H     -10.560864     -5.221705      2.102642
  H      -9.180940     -5.504254      1.013792
  H     -10.058809     -3.954396      0.965832
  H      -8.254818     -6.261570      2.990834
  H      -9.338196     -5.602261      4.195510
  H      -6.656861     -6.699141      6.327030
  H      -7.676039     -7.524573      5.119062
  H      -8.409215     -6.377265      6.252837
  H      -8.320831     -4.034337      5.977142
  H      -6.603715     -4.239232      6.410584
  H      -7.037136     -3.226901      5.029456
  H      -0.596829     -3.072144     10.461911
  H       0.432566     -2.020933      9.466345
  H      -1.201129     -1.502694      9.909358
  H      -1.197895     -2.260820      7.541022
  H      -2.229856     -3.269167      8.546888
  H       0.041483     -6.293486      8.454240
  H      -1.407958     -5.624603      9.242770
  H       0.204767     -5.069005      9.726336
  H       1.552658     -4.750096      7.066985
  H       1.551201     -3.514869      8.342318
  H       1.029738     -3.090216      6.693184
  H      -0.324537     -5.329626      5.943045
  H      -1.192093     -3.803851      5.852316
  H      -3.403048     -5.024574      8.191880
  H      -3.691226     -3.803562      6.918922
  H      -4.519190     -5.371372      6.850278
  H      -3.230854     -7.500421      6.428536
  H      -1.453302     -7.474272      6.291017
  H      -2.224856     -7.049806      7.823242
  N      -4.755843     -2.934917      4.807931
  H      -4.707596     -2.222681      5.545512
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.831790595212
  N      -3.262486     -3.545504      2.398509
  C      -3.684807     -4.129489      1.129954
  C      -3.221483     -5.578638      1.134520
  N      -3.717655     -6.208383      2.376440
  C      -4.997805     -6.898785      2.174426
  C      -5.774969     -6.925000      3.472513
  N      -5.917453     -5.577930      4.035984
  Mo     -4.256255     -4.417482      3.972117
  N      -2.785709     -5.419232      4.859778
  C      -1.875027     -6.126296      3.952901
  C      -2.695820     -7.034375      3.047748
  H      -1.130637     -6.731140      4.491850
  H      -1.315915     -5.400536      3.331903
  H      -3.204254     -7.785188      3.668649
  H      -2.068502     -7.564638      2.307217
  H      -6.753166     -7.380930      3.253622
  H      -5.277259     -7.605355      4.192954
  H      -5.569689     -6.326101      1.429567
  H      -4.847620     -7.922025      1.776919
  H      -3.261302     -3.615990      0.255249
  H      -4.784612     -4.094014      0.998107
  H      -2.122930     -5.593686      1.147820
  H      -3.563662     -6.145005      0.249064
  C       2.119516     -0.837921      1.915652
  C       0.823589     -1.643037      2.031878
  C      -0.323276     -1.256601      1.061655
  C      -0.730629      0.213798      1.235699
  C       0.180471     -1.434190     -0.385619
  C      -1.523584     -2.245348      1.196568
  C      -2.587789     -2.214901      2.345380
  C      -1.924806     -1.968011      3.702576
  C      -3.653072     -1.132268      2.087080
  C      -7.654042     -2.524840      0.998150
  C      -7.453037     -3.640373      2.024111
  C      -8.728882     -4.188007      2.698296
  C      -9.480200     -3.065622      3.437899
  C      -9.682054     -4.755089      1.626807
  C      -8.409030     -5.384547      3.642108
  C      -7.252853     -5.381575      4.690845
  C      -7.514102     -6.569751      5.653083
  C      -7.306191     -4.132645      5.569048
  C      -0.588944     -2.376751      9.615373
  C      -1.173928     -3.012954      8.352874
  C      -0.444490     -4.268857      7.810504
  C      -0.410113     -5.381121      8.867712
  C       1.009748     -3.890477      7.465519
  C      -1.080968     -4.717460      6.461971
  C      -2.431087     -5.482448      6.308015
  C      -3.574100     -4.870712      7.119409
  C      -2.323917     -6.963152      6.734320
  H       1.955088      0.233031      2.104790
  H       2.849240     -1.190266      2.659424
  H       2.590142     -0.934617      0.927024
  H       1.048317     -2.711745      1.869337
  H       0.466058     -1.565168      3.066041
  H      -1.562039      0.469034      0.562249
  H      -1.044853      0.443665      2.262945
  H       0.109211      0.878710      0.987059
  H       0.484117     -2.476353     -0.572450
  H       1.041756     -0.785284     -0.597262
  H      -0.612669     -1.177961     -1.104117
  H      -2.078681     -2.147689      0.250801
  H      -1.086624     -3.258992      1.193589
  H      -1.411119     -0.999176      3.722769
  H      -1.198368     -2.761599      3.926015
  H      -2.680223     -1.967818      4.495592
  H      -4.422981     -1.202421      2.869117
  H      -3.231810     -0.117939      2.095297
  H      -4.136296     -1.293180      1.110988
  H      -6.681949     -2.210389      0.589878
  H      -8.279866     -2.843404      0.151931
  H      -8.120343     -1.635335      1.445945
  H      -6.765003     -3.282110      2.803766
  H      -6.936883     -4.486203      1.540060
  H      -9.897683     -2.340511      2.724177
  H     -10.320999     -3.482155      4.013837
  H      -8.832705     -2.516449      4.131592
  H     -10.556974     -5.229865      2.097789
  H      -9.174484     -5.515769      1.013050
  H     -10.053282     -3.966695      0.957087
  H      -8.255502     -6.265074      2.996249
  H      -9.339361     -5.599227      4.196830
  H      -6.658056     -6.690656      6.333226
  H      -7.676141     -7.520406      5.127310
  H      -8.410584     -6.370160      6.257227
  H      -8.322163     -4.027764      5.975268
  H      -6.604898     -4.230697      6.408974
  H      -7.038930     -3.222659      5.024953
  H      -0.589555     -3.075574     10.464582
  H       0.442968     -2.027693      9.468752
  H      -1.188848     -1.504049      9.912437
  H      -1.187900     -2.262223      7.543678
  H      -2.224185     -3.265982      8.549681
  H       0.034187     -6.299954      8.457401
  H      -1.413700     -5.625629      9.244106
  H       0.200526     -5.076629      9.730225
  H       1.552708     -4.762793      7.071347
  H       1.555810     -3.529157      8.348226
  H       1.037886     -3.100020      6.699154
  H      -0.324986     -5.332724      5.945516
  H      -1.188247     -3.804430      5.855463
  H      -3.402866     -5.020935      8.193795
  H      -3.689599     -3.799626      6.920660
  H      -4.519767     -5.366133      6.852480
  H      -3.236238     -7.496548      6.428920
  H      -1.458711     -7.474273      6.290326
  H      -2.228416     -7.049518      7.823452
  N      -4.756864     -2.931633      4.808964
  H      -4.709879     -2.215187      5.541983
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.831810697420
  N      -3.270130     -3.535435      2.399350
  C      -3.693489     -4.119958      1.131601
  C      -3.228061     -5.568690      1.136037
  N      -3.720475     -6.198212      2.379546
  C      -4.999308     -6.891967      2.180999
  C      -5.773980     -6.918104      3.480704
  N      -5.919627     -5.570266      4.041896
  Mo     -4.261125     -4.405538      3.974635
  N      -2.785314     -5.401519      4.859993
  C      -1.875443     -6.108954      3.952724
  C      -2.695684     -7.020826      3.050460
  H      -1.128074     -6.710354      4.491352
  H      -1.319764     -5.382923      3.329050
  H      -3.201129     -7.771777      3.673559
  H      -2.068487     -7.550887      2.309722
  H      -6.751094     -7.377524      3.264373
  H      -5.273234     -7.595689      4.201498
  H      -5.574022     -6.321607      1.436520
  H      -4.847558     -7.915404      1.784552
  H      -3.272615     -3.605995      0.255943
  H      -4.793605     -4.086408      1.001894
  H      -2.129460     -5.581978      1.146753
  H      -3.571565     -6.136400      0.251948
  C       2.115316     -0.835493      1.916362
  C       0.819545     -1.641449      2.028927
  C      -0.328174     -1.249383      1.061778
  C      -0.731515      0.221437      1.241449
  C       0.172482     -1.423505     -0.387011
  C      -1.529896     -2.236406      1.196361
  C      -2.591532     -2.206952      2.347571
  C      -1.924681     -1.966380      3.704053
  C      -3.654748     -1.120823      2.094825
  C      -7.655483     -2.556590      0.974168
  C      -7.454222     -3.653074      2.020483
  C      -8.731926     -4.203713      2.688959
  C      -9.496364     -3.080474      3.413419
  C      -9.672960     -4.785734      1.614861
  C      -8.411183     -5.390410      3.644861
  C      -7.256113     -5.374992      4.694926
  C      -7.512990     -6.557144      5.665508
  C      -7.313967     -4.119650      5.563607
  C      -0.547789     -2.385777      9.614378
  C      -1.142276     -3.016810      8.353683
  C      -0.433124     -4.286531      7.816677
  C      -0.424529     -5.397673      8.875413
  C       1.029628     -3.935484      7.478818
  C      -1.071311     -4.726083      6.465788
  C      -2.432825     -5.470388      6.308355
  C      -3.566940     -4.842104      7.119316
  C      -2.347767     -6.953283      6.732184
  H       1.951728      0.233524      2.116725
  H       2.847617     -1.195353      2.653970
  H       2.582241     -0.922588      0.925100
  H       1.044004     -2.709197      1.859977
  H       0.462590     -1.569508      3.063764
  H      -1.563588      0.481311      0.570635
  H      -1.042913      0.448833      2.270104
  H       0.109643      0.884887      0.993286
  H       0.473871     -2.465594     -0.577740
  H       1.034490     -0.775488     -0.598447
  H      -0.621731     -1.163711     -1.103056
  H      -2.086694     -2.136057      0.251943
  H      -1.094379     -3.250714      1.190469
  H      -1.409176     -0.998559      3.726758
  H      -1.198908     -2.762280      3.922015
  H      -2.677696     -1.968676      4.499463
  H      -4.422742     -1.191147      2.878827
  H      -3.230852     -0.107698      2.104542
  H      -4.140929     -1.278380      1.119662
  H      -6.681844     -2.233841      0.576212
  H      -8.262932     -2.897950      0.123483
  H      -8.142324     -1.667476      1.400402
  H      -6.779251     -3.274646      2.802112
  H      -6.922695     -4.500717      1.556917
  H      -9.908980     -2.361258      2.690952
  H     -10.341827     -3.497505      3.982187
  H      -8.859026     -2.524729      4.111205
  H     -10.546742     -5.265340      2.083072
  H      -9.154920     -5.545667      1.008911
  H     -10.046628     -4.004681      0.937898
  H      -8.253799     -6.276370      3.007555
  H      -9.341842     -5.602931      4.199830
  H      -6.657443     -6.668613      6.347886
  H      -7.669223     -7.512417      5.146404
  H      -8.411557     -6.357580      6.266569
  H      -8.330177     -4.015420      5.969354
  H      -6.612032     -4.208644      6.404017
  H      -7.050294     -3.212834      5.012459
  H      -0.557545     -3.082508     10.465292
  H       0.488762     -2.051446      9.466297
  H      -1.135414     -1.504162      9.909641
  H      -1.143233     -2.268890      7.541778
  H      -2.196722     -3.251845      8.550526
  H       0.005908     -6.324663      8.468722
  H      -1.434554     -5.624002      9.245784
  H       0.186102     -5.103118      9.741419
  H       1.557668     -4.817627      7.086256
  H       1.578164     -3.585716      8.364644
  H       1.076850     -3.144750      6.713691
  H      -0.322856     -5.353399      5.953044
  H      -1.161756     -3.811840      5.858003
  H      -3.399452     -4.996705      8.193674
  H      -3.664936     -3.768987      6.922113
  H      -4.520219     -5.321601      6.850461
  H      -3.270426     -7.470939      6.430984
  H      -1.493876     -7.477737      6.281802
  H      -2.247363     -7.043300      7.820588
  N      -4.764952     -2.919643      4.809083
  H      -4.724609     -2.203414      5.540176
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.831737263730
  N      -3.288977     -3.504505      2.397565
  C      -3.710963     -4.093266      1.132132
  C      -3.238056     -5.540158      1.138856
  N      -3.722232     -6.167620      2.386651
  C      -4.995139     -6.873694      2.195951
  C      -5.764392     -6.898888      3.498945
  N      -5.923246     -5.548371      4.051156
  Mo     -4.274803     -4.367362      3.976610
  N      -2.783918     -5.341987      4.860745
  C      -1.874691     -6.053023      3.955773
  C      -2.690128     -6.977467      3.061285
  H      -1.120955     -6.644626      4.496453
  H      -1.326745     -5.327666      3.324733
  H      -3.188135     -7.728452      3.690186
  H      -2.060096     -7.507846      2.323175
  H      -6.736981     -7.370930      3.289954
  H      -5.254285     -7.565989      4.222534
  H      -5.577584     -6.312970      1.450124
  H      -4.835912     -7.898038      1.804708
  H      -3.296448     -3.577672      0.254429
  H      -4.811666     -4.067525      1.005918
  H      -2.139357     -5.548740      1.143562
  H      -3.583813     -6.112312      0.258520
  C       2.107852     -0.824183      1.906520
  C       0.814163     -1.634468      2.011650
  C      -0.338960     -1.228498      1.056477
  C      -0.732158      0.243029      1.251854
  C       0.149630     -1.393767     -0.397430
  C      -1.543812     -2.211500      1.192825
  C      -2.600460     -2.181517      2.348227
  C      -1.927007     -1.953648      3.703785
  C      -3.657898     -1.087428      2.104846
  C      -7.669877     -2.637632      0.922033
  C      -7.464959     -3.679500      2.022175
  C      -8.744619     -4.252425      2.668393
  C      -9.552244     -3.138159      3.358103
  C      -9.646229     -4.874178      1.583281
  C      -8.415816     -5.414202      3.651679
  C      -7.262099     -5.361894      4.701865
  C      -7.500374     -6.529249      5.694594
  C      -7.338582     -4.090453      5.545371
  C      -0.419220     -2.416166      9.613907
  C      -1.041400     -3.026948      8.356532
  C      -0.405018     -4.343515      7.841548
  C      -0.489633     -5.444992      8.906389
  C       1.084016     -4.090806      7.531904
  C      -1.045340     -4.752614      6.481442
  C      -2.441926     -5.427109      6.309991
  C      -3.545576     -4.741887      7.116013
  C      -2.433230     -6.914390      6.727574
  H       1.945839      0.238506      2.138839
  H       2.849182     -1.203921      2.624915
  H       2.563069     -0.883012      0.907739
  H       1.039394     -2.698893      1.823920
  H       0.461911     -1.580547      3.049220
  H      -1.568325      0.514050      0.590677
  H      -1.032986      0.463463      2.285186
  H       0.111162      0.903206      1.002320
  H       0.440852     -2.436695     -0.598913
  H       1.015584     -0.751417     -0.610187
  H      -0.647684     -1.121459     -1.105328
  H      -2.104340     -2.106972      0.251131
  H      -1.111327     -3.227180      1.182177
  H      -1.406758     -0.988413      3.731930
  H      -1.203486     -2.754475      3.912519
  H      -2.675425     -1.959715      4.503631
  H      -4.422643     -1.156016      2.892288
  H      -3.227925     -0.077046      2.116322
  H      -4.149494     -1.238881      1.131403
  H      -6.695502     -2.278466      0.558523
  H      -8.214257     -3.046211      0.058447
  H      -8.224804     -1.760319      1.284949
  H      -6.835590     -3.240573      2.810597
  H      -6.881099     -4.522925      1.618947
  H      -9.951771     -2.430064      2.617534
  H     -10.409785     -3.566184      3.900182
  H      -8.948371     -2.568261      4.074255
  H     -10.511386     -5.379580      2.040294
  H      -9.092896     -5.620834      0.991935
  H     -10.034073     -4.111288      0.893621
  H      -8.245678     -6.311933      3.035134
  H      -9.345493     -5.625768      4.208482
  H      -6.644815     -6.610493      6.381150
  H      -7.636201     -7.497239      5.193597
  H      -8.404712     -6.335343      6.288832
  H      -8.354818     -3.996118      5.953505
  H      -6.631816     -4.149875      6.384335
  H      -7.093582     -3.190193      4.974963
  H      -0.466610     -3.104156     10.470745
  H       0.633375     -2.136380      9.466196
  H      -0.962094     -1.503323      9.899719
  H      -0.991531     -2.290941      7.535332
  H      -2.109466     -3.196385      8.547641
  H      -0.109790     -6.399981      8.514420
  H      -1.520052     -5.604645      9.254174
  H       0.118694     -5.184229      9.784840
  H       1.559331     -5.006645      7.149281
  H       1.636758     -3.778382      8.429030
  H       1.200215     -3.305006      6.769044
  H      -0.322273     -5.418631      5.982037
  H      -1.079215     -3.836123      5.870154
  H      -3.393852     -4.908249      8.190944
  H      -3.583180     -3.664370      6.921464
  H      -4.522555     -5.166139      6.839729
  H      -3.387723     -7.377376      6.437478
  H      -1.617748     -7.482319      6.258679
  H      -2.320732     -7.017591      7.813588
  N      -4.794573     -2.881623      4.800147
  H      -4.777639     -2.165800      5.529002
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.831836379371
  N      -3.272618     -3.527352      2.396363
  C      -3.693952     -4.113014      1.128725
  C      -3.226759     -5.561255      1.134306
  N      -3.718947     -6.190521      2.378012
  C      -4.995717     -6.887901      2.180143
  C      -5.769515     -6.914402      3.480652
  N      -5.919511     -5.566152      4.039665
  Mo     -4.264572     -4.395499      3.971127
  N      -2.784950     -5.384449      4.858086
  C      -1.875176     -6.094822      3.952974
  C      -2.693451     -7.009808      3.051657
  H      -1.127610     -6.694505      4.493319
  H      -1.319828     -5.369865      3.327779
  H      -3.197909     -7.760647      3.675635
  H      -2.064318     -7.540425      2.312964
  H      -6.745106     -7.377785      3.265837
  H      -5.266289     -7.589493      4.201983
  H      -5.572528     -6.320401      1.435092
  H      -4.841158     -7.911382      1.784905
  H      -3.273895     -3.598440      0.253006
  H      -4.794157     -4.081808      0.998464
  H      -2.128131     -5.573581      1.144799
  H      -3.569817     -6.130069      0.250741
  C       2.112902     -0.824903      1.915925
  C       0.818965     -1.634224      2.025773
  C      -0.329678     -1.241165      1.060114
  C      -0.732627      0.229500      1.242059
  C       0.169738     -1.413794     -0.389245
  C      -1.530860     -2.228945      1.194989
  C      -2.591838     -2.200164      2.346623
  C      -1.924657     -1.963118      3.703713
  C      -3.653438     -1.111859      2.095735
  C      -7.664375     -2.582396      0.959987
  C      -7.459805     -3.665932      2.019169
  C      -8.736801     -4.218063      2.688181
  C      -9.504043     -3.094448      3.408743
  C      -9.675760     -4.806043      1.615837
  C      -8.413347     -5.399559      3.649626
  C      -7.255138     -5.375595      4.696077
  C      -7.503119     -6.555231      5.671839
  C      -7.317335     -4.116833      5.559470
  C      -0.511262     -2.388063      9.608111
  C      -1.112136     -3.015380      8.348614
  C      -0.427746     -4.304335      7.825283
  C      -0.456233     -5.409500      8.889646
  C       1.046202     -3.990119      7.500373
  C      -1.063687     -4.736519      6.470682
  C      -2.437572     -5.457359      6.307212
  C      -3.561780     -4.806678      7.113948
  C      -2.380545     -6.941715      6.730680
  H       1.947454      0.242563      2.122745
  H       2.847126     -1.187445      2.650308
  H       2.578464     -0.905213      0.923433
  H       1.045614     -2.700914      1.853200
  H       0.462097     -1.566743      3.060976
  H      -1.566426      0.490141      0.573743
  H      -1.040958      0.455986      2.271845
  H       0.108016      0.893049      0.992424
  H       0.470789     -2.455810     -0.580939
  H       1.031883     -0.765926     -0.600662
  H      -0.624859     -1.153346     -1.104602
  H      -2.087872     -2.129388      0.250657
  H      -1.094305     -3.242877      1.189243
  H      -1.409812     -0.994961      3.728922
  H      -1.198102     -2.758790      3.920192
  H      -2.677699     -1.967953      4.499171
  H      -4.421864     -1.182265      2.879330
  H      -3.228109     -0.099397      2.107302
  H      -4.139411     -1.266914      1.120063
  H      -6.690965     -2.252309      0.567507
  H      -8.260091     -2.939391      0.107449
  H      -8.165763     -1.694914      1.372625
  H      -6.790928     -3.273917      2.799545
  H      -6.919112     -4.514490      1.568687
  H      -9.912355     -2.374642      2.684432
  H     -10.352712     -3.510652      3.973392
  H      -8.869498     -2.539458      4.109938
  H     -10.545837     -5.290898      2.085553
  H      -9.154424     -5.563041      1.008911
  H     -10.055327     -4.027436      0.939293
  H      -8.256540     -6.289022      3.017364
  H      -9.342190     -5.609773      4.208384
  H      -6.645509     -6.658421      6.352911
  H      -7.654046     -7.513433      5.156576
  H      -8.401953     -6.358769      6.273504
  H      -8.332584     -4.018048      5.969064
  H      -6.611195     -4.197242      6.397214
  H      -7.062670     -3.210427      5.003411
  H      -0.537312     -3.079396     10.463115
  H       0.531916     -2.074017      9.462341
  H      -1.083539     -1.493926      9.895741
  H      -1.092030     -2.273698      7.531241
  H      -2.172665     -3.226013      8.540702
  H      -0.044408     -6.348739      8.491954
  H      -1.475116     -5.609311      9.250706
  H       0.152750     -5.125483      9.760363
  H       1.556540     -4.886594      7.116978
  H       1.594003     -3.649927      8.390386
  H       1.120683     -3.203992      6.732614
  H      -0.322494     -5.378125      5.965562
  H      -1.133286     -3.822546      5.859320
  H      -3.400258     -4.962661      8.189012
  H      -3.638142     -3.732165      6.914660
  H      -4.523743     -5.267350      6.843237
  H      -3.314784     -7.439779      6.432285
  H      -1.539597     -7.482418      6.275034
  H      -2.277176     -7.035461      7.818461
  N      -4.774995     -2.909707      4.801069
  H      -4.742799     -2.192779      5.530944
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.831849968506
  N      -3.270991     -3.527201      2.396020
  C      -3.691282     -4.113430      1.128322
  C      -3.224452     -5.561731      1.134911
  N      -3.718567     -6.190404      2.378121
  C      -4.995206     -6.887466      2.178853
  C      -5.770122     -6.913771      3.478704
  N      -5.919722     -5.565706      4.037951
  Mo     -4.265099     -4.394216      3.969906
  N      -2.785891     -5.381955      4.859042
  C      -1.876504     -6.094967      3.955543
  C      -2.694548     -7.009661      3.053842
  H      -1.130714     -6.695751      4.497205
  H      -1.319123     -5.371454      3.330451
  H      -3.200297     -7.759895      3.677505
  H      -2.064502     -7.541283      2.316602
  H      -6.745965     -7.376354      3.262966
  H      -5.268055     -7.589716      4.200088
  H      -5.571252     -6.320010      1.433185
  H      -4.840480     -7.910979      1.783769
  H      -3.270612     -3.599130      0.252737
  H      -4.791445     -4.082407      0.997122
  H      -2.125843     -5.574794      1.146526
  H      -3.566874     -6.130543      0.251090
  C       2.111223     -0.817545      1.920676
  C       0.818564     -1.629098      2.028919
  C      -0.329339     -1.238445      1.061543
  C      -0.734730      0.231729      1.242010
  C       0.172102     -1.411451     -0.387055
  C      -1.529249     -2.227895      1.195831
  C      -2.591068     -2.199539      2.346498
  C      -1.925060     -1.961388      3.704031
  C      -3.653114     -1.111922      2.094493
  C      -7.673336     -2.579809      0.961824
  C      -7.465101     -3.661290      2.022364
  C      -8.740725     -4.221956      2.686906
  C      -9.517320     -3.103450      3.405573
  C      -9.672646     -4.814646      1.611200
  C      -8.413649     -5.402575      3.648549
  C      -7.255190     -5.376206      4.694875
  C      -7.501134     -6.556138      5.670781
  C      -7.319517     -4.117751      5.558653
  C      -0.491160     -2.385197      9.599685
  C      -1.095761     -3.011951      8.341725
  C      -0.423432     -4.310131      7.825482
  C      -0.466437     -5.410515      8.894213
  C       1.054512     -4.012787      7.503157
  C      -1.060666     -4.741339      6.471015
  C      -2.439328     -5.453454      6.308344
  C      -3.558636     -4.792314      7.113295
  C      -2.392883     -6.937224      6.734948
  H       1.943431      0.249888      2.125771
  H       2.844545     -1.177773      2.657101
  H       2.579142     -0.898170      0.929310
  H       1.047377     -2.695469      1.857188
  H       0.460207     -1.561896      3.063664
  H      -1.568737      0.490353      0.573191
  H      -1.043663      0.458536      2.271559
  H       0.104921      0.896430      0.992118
  H       0.474261     -2.453387     -0.577510
  H       1.034086     -0.763107     -0.597666
  H      -0.621632     -1.152144     -1.103771
  H      -2.085450     -2.129698      0.250888
  H      -1.091188     -3.241182      1.191190
  H      -1.411226     -0.992639      3.729081
  H      -1.197820     -2.755954      3.922169
  H      -2.678976     -1.966135      4.498640
  H      -4.422521     -1.182777      2.877045
  H      -3.228582     -0.099116      2.106610
  H      -4.137728     -1.267098      1.118143
  H      -6.700721     -2.242164      0.573778
  H      -8.262320     -2.941630      0.106627
  H      -8.183695     -1.696223      1.371815
  H      -6.802158     -3.263891      2.805078
  H      -6.916170     -4.506153      1.574959
  H      -9.926594     -2.385025      2.680425
  H     -10.366026     -3.524907      3.966253
  H      -8.888943     -2.545748      4.109968
  H     -10.540541     -5.306364      2.077820
  H      -9.144499     -5.567012      1.004402
  H     -10.055899     -4.037630      0.934904
  H      -8.254537     -6.291655      3.016207
  H      -9.341888     -5.615338      4.207318
  H      -6.643379     -6.657353      6.351953
  H      -7.649952     -7.514710      5.155590
  H      -8.400487     -6.361328      6.272175
  H      -8.334935     -4.021308      5.968427
  H      -6.613129     -4.196934      6.396285
  H      -7.066914     -3.210594      5.003043
  H      -0.524787     -3.072878     10.457376
  H       0.555086     -2.081339      9.454322
  H      -1.055594     -1.484690      9.882908
  H      -1.066477     -2.274150      7.521106
  H      -2.158795     -3.211008      8.532417
  H      -0.064324     -6.355917      8.501232
  H      -1.488324     -5.597317      9.253698
  H       0.143849     -5.129900      9.765120
  H       1.556531     -4.916461      7.125733
  H       1.603244     -3.673958      8.393123
  H       1.139522     -3.231255      6.731746
  H      -0.323002     -5.388891      5.968412
  H      -1.123524     -3.828502      5.857203
  H      -3.397402     -4.944993      8.188865
  H      -3.627630     -3.718156      6.909545
  H      -4.524111     -5.247127      6.845279
  H      -3.331444     -7.428213      6.438389
  H      -1.556827     -7.484763      6.278428
  H      -2.288524     -7.030335      7.822681
  N      -4.777617     -2.907982      4.797511
  H      -4.746897     -2.190334      5.527387
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.831729823330
  N      -3.269101     -3.520859      2.390968
  C      -3.683191     -4.111536      1.123456
  C      -3.214016     -5.559048      1.136005
  N      -3.712914     -6.185125      2.378529
  C      -4.986956     -6.885514      2.176475
  C      -5.764702     -6.911460      3.474765
  N      -5.918475     -5.563041      4.031333
  Mo     -4.268652     -4.383351      3.962610
  N      -2.787133     -5.360125      4.860476
  C      -1.877256     -6.082298      3.964641
  C      -2.691682     -6.999989      3.062838
  H      -1.136379     -6.683738      4.512557
  H      -1.314180     -5.363753      3.338823
  H      -3.199718     -7.748485      3.686706
  H      -2.056896     -7.534481      2.331642
  H      -6.738992     -7.376800      3.257601
  H      -5.263012     -7.586235      4.197586
  H      -5.562825     -6.321296      1.428212
  H      -4.828518     -7.909329      1.783627
  H      -3.261068     -3.598402      0.247814
  H      -4.783094     -4.083959      0.988196
  H      -2.115453     -5.571137      1.152020
  H      -3.552247     -6.130577      0.252284
  C       2.100249     -0.781284      1.922891
  C       0.814438     -1.604103      2.027338
  C      -0.334612     -1.221683      1.058222
  C      -0.748299      0.246635      1.235135
  C       0.169503     -1.394795     -0.389350
  C      -1.528952     -2.218001      1.193590
  C      -2.592687     -2.191578      2.342144
  C      -1.931224     -1.950058      3.701610
  C      -3.657138     -1.106894      2.086787
  C      -7.688545     -2.600537      0.952503
  C      -7.474526     -3.668473      2.025489
  C      -8.748029     -4.240249      2.684758
  C      -9.537225     -3.127699      3.398783
  C      -9.670135     -4.842639      1.606414
  C      -8.414983     -5.415608      3.650947
  C      -7.252727     -5.379629      4.692916
  C      -7.487259     -6.558350      5.672961
  C      -7.323788     -4.119068      5.553217
  C      -0.414040     -2.388935      9.581158
  C      -1.031404     -3.008705      8.326028
  C      -0.411829     -4.343881      7.838760
  C      -0.524184     -5.425431      8.921225
  C       1.083267     -4.121125      7.537049
  C      -1.048583     -4.764807      6.480149
  C      -2.449318     -5.432399      6.311502
  C      -3.546791     -4.726057      7.107487
  C      -2.455706     -6.914976      6.744082
  H       1.922695      0.284377      2.128902
  H       2.835146     -1.135853      2.660489
  H       2.571064     -0.856349      0.932413
  H       1.052635     -2.668245      1.854549
  H       0.453752     -1.541681      3.061600
  H      -1.585435      0.498267      0.567641
  H      -1.055554      0.474787      2.264899
  H       0.086844      0.915448      0.981159
  H       0.476842     -2.435701     -0.577203
  H       1.028937     -0.742928     -0.599569
  H      -0.624185     -1.140651     -1.107950
  H      -2.083779     -2.126488      0.247193
  H      -1.084641     -3.228609      1.193296
  H      -1.420436     -0.979626      3.726414
  H      -1.202367     -2.741517      3.925407
  H      -2.688704     -1.954421      4.492882
  H      -4.429488     -1.180329      2.866132
  H      -3.235866     -0.092769      2.101130
  H      -4.137250     -1.262748      1.108273
  H      -6.717120     -2.247200      0.575517
  H      -8.258212     -2.980638      0.092137
  H      -8.222304     -1.723909      1.347404
  H      -6.824555     -3.253338      2.810103
  H      -6.907626     -4.509380      1.593845
  H      -9.943454     -2.409397      2.671839
  H     -10.388913     -3.554559      3.950827
  H      -8.918188     -2.568576      4.110395
  H     -10.532113     -5.346938      2.070646
  H      -9.131767     -5.586743      0.998291
  H     -10.062812     -4.069293      0.931271
  H      -8.255190     -6.307370      3.022905
  H      -9.340627     -5.628232      4.213951
  H      -6.627570     -6.649146      6.353133
  H      -7.627615     -7.519741      5.160648
  H      -8.387763     -6.369493      6.274478
  H      -8.338366     -4.031294      5.967189
  H      -6.613053     -4.188849      6.387970
  H      -7.082890     -3.210919      4.994102
  H      -0.482037     -3.063000     10.447650
  H       0.644618     -2.128510      9.441657
  H      -0.944949     -1.463107      9.846992
  H      -0.960273     -2.286479      7.494136
  H      -2.104539     -3.157547      8.506643
  H      -0.163876     -6.394897      8.546896
  H      -1.559418     -5.555983      9.266823
  H       0.086525     -5.163680      9.797715
  H       1.548062     -5.053704      7.183001
  H       1.632227     -3.794026      8.431270
  H       1.218800     -3.357204      6.755082
  H      -0.326609     -5.439321      5.990998
  H      -1.075051     -3.855559      5.858106
  H      -3.391457     -4.871341      8.184892
  H      -3.578035     -3.652753      6.890555
  H      -4.527807     -5.149237      6.844346
  H      -3.414385     -7.369059      6.453209
  H      -1.644324     -7.493242      6.280787
  H      -2.347376     -7.011518      7.831090
  N      -4.794527     -2.895715      4.778229
  H      -4.774655     -2.175790      5.506889
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.831874417297
  N      -3.267979     -3.523159      2.390693
  C      -3.684029     -4.112904      1.123207
  C      -3.216130     -5.560796      1.134761
  N      -3.714106     -6.187077      2.377561
  C      -4.989585     -6.885334      2.176399
  C      -5.766501     -6.911281      3.475069
  N      -5.917547     -5.563075      4.032947
  Mo     -4.265684     -4.386847      3.963306
  N      -2.785557     -5.367796      4.858877
  C      -1.876248     -6.088223      3.961060
  C      -2.692628     -7.003959      3.059185
  H      -1.135240     -6.690910      4.507355
  H      -1.313188     -5.369074      3.335928
  H      -3.200686     -7.752580      3.682920
  H      -2.059679     -7.538007      2.326088
  H      -6.741689     -7.374695      3.257955
  H      -5.265337     -7.587313      4.197098
  H      -5.565052     -6.319299      1.429187
  H      -4.833163     -7.909081      1.782551
  H      -3.261652     -3.600259      0.247408
  H      -4.783918     -4.083556      0.988794
  H      -2.117570     -5.573271      1.150312
  H      -3.555105     -6.131764      0.250972
  C       2.104548     -0.792702      1.924087
  C       0.816728     -1.612396      2.028303
  C      -0.330783     -1.228145      1.058032
  C      -0.742354      0.240888      1.233874
  C       0.174321     -1.402446     -0.389094
  C      -1.527022     -2.222126      1.192643
  C      -2.591481     -2.193815      2.340655
  C      -1.930492     -1.950596      3.700010
  C      -3.655530     -1.109205      2.083622
  C      -7.687275     -2.594391      0.954645
  C      -7.473377     -3.667096      2.022847
  C      -8.746214     -4.233058      2.688122
  C      -9.527419     -3.117103      3.405590
  C      -9.675693     -4.831668      1.613728
  C      -8.413963     -5.409936      3.652533
  C      -7.251623     -5.377087      4.694338
  C      -7.488822     -6.556108      5.673445
  C      -7.319895     -4.117057      5.555602
  C      -0.448892     -2.391984      9.594057
  C      -1.059751     -3.012906      8.336307
  C      -0.417141     -4.332009      7.835390
  C      -0.500652     -5.423205      8.911056
  C       1.071217     -4.077335      7.525780
  C      -1.053411     -4.755519      6.477475
  C      -2.445571     -5.440527      6.309594
  C      -3.551834     -4.751487      7.108603
  C      -2.432491     -6.924112      6.738725
  H       1.929128      0.273640      2.128463
  H       2.837907     -1.147957      2.662875
  H       2.576085     -0.870267      0.934157
  H       1.052602     -2.677187      1.856305
  H       0.455311     -1.548340      3.062191
  H      -1.577843      0.493605      0.564699
  H      -1.051397      0.469935      2.262893
  H       0.094246      0.908339      0.981109
  H       0.480503     -2.443716     -0.576763
  H       1.034590     -0.751516     -0.598760
  H      -0.618597     -1.147332     -1.108219
  H      -2.081273     -2.129361      0.246004
  H      -1.084890     -3.233654      1.192449
  H      -1.417664     -0.981255      3.722966
  H      -1.203656     -2.743448      3.925377
  H      -2.688435     -1.951684      4.490830
  H      -4.427979     -1.181781      2.862951
  H      -3.233859     -0.095201      2.097090
  H      -4.135514     -1.266035      1.105224
  H      -6.716146     -2.248426      0.570212
  H      -8.267601     -2.967156      0.098202
  H      -8.209764     -1.714209      1.356639
  H      -6.815856     -3.258799      2.804667
  H      -6.915251     -4.510373      1.584152
  H      -9.936702     -2.399064      2.680093
  H     -10.376444     -3.540839      3.964076
  H      -8.902014     -2.558361      4.111980
  H     -10.539424     -5.329508      2.081652
  H      -9.143866     -5.580317      1.005488
  H     -10.065514     -4.057114      0.938328
  H      -8.255905     -6.301124      3.023183
  H      -9.339629     -5.621891      4.215819
  H      -6.629037     -6.650231      6.353090
  H      -7.632485     -7.516642      5.160451
  H      -8.388331     -6.365206      6.275837
  H      -8.334440     -4.026476      5.969034
  H      -6.609927     -4.189521      6.390785
  H      -7.075876     -3.209318      4.997102
  H      -0.502311     -3.073708     10.455547
  H       0.604604     -2.112078      9.453132
  H      -0.994959     -1.477608      9.868674
  H      -1.006183     -2.282524      7.510264
  H      -2.129012     -3.183595      8.520375
  H      -0.123115     -6.382578      8.527784
  H      -1.530666     -5.577236      9.262743
  H       0.110403     -5.154839      9.785282
  H       1.552365     -4.998036      7.162592
  H       1.619524     -3.744800      8.418381
  H       1.185766     -3.306029      6.747787
  H      -0.324372     -5.418202      5.982595
  H      -1.094417     -3.843969      5.859792
  H      -3.392981     -4.897278      8.185399
  H      -3.598861     -3.678173      6.894504
  H      -4.526742     -5.188679      6.845565
  H      -3.384325     -7.391082      6.445707
  H      -1.612329     -7.490523      6.276323
  H      -2.324809     -7.020933      7.825787
  N      -4.787320     -2.899093      4.781909
  H      -4.762172     -2.180444      5.511852
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.831878977601
  N      -3.267818     -3.524128      2.389451
  C      -3.682263     -4.114594      1.121693
  C      -3.213883     -5.562318      1.134593
  N      -3.713185     -6.188331      2.376989
  C      -4.988511     -6.886484      2.174582
  C      -5.766399     -6.913175      3.472576
  N      -5.917572     -5.565271      4.030997
  Mo     -4.266339     -4.388141      3.961393
  N      -2.786423     -5.367860      4.858697
  C      -1.876690     -6.089608      3.962276
  C      -2.692535     -7.005132      3.059825
  H      -1.137053     -6.693025      4.509588
  H      -1.311858     -5.371325      3.337750
  H      -3.201417     -7.753500      3.683202
  H      -2.058929     -7.539430      2.327451
  H      -6.741413     -7.376439      3.254357
  H      -5.265810     -7.589759      4.194516
  H      -5.563361     -6.319965      1.427251
  H      -4.831780     -7.910045      1.780349
  H      -3.258731     -3.602512      0.246117
  H      -4.781994     -4.085372      0.985810
  H      -2.115346     -5.574083      1.152058
  H      -3.551095     -6.133849      0.250496
  C       2.101785     -0.787581      1.931215
  C       0.815065     -1.609324      2.032853
  C      -0.331170     -1.226589      1.060466
  C      -0.744790      0.242064      1.234702
  C       0.176715     -1.400820     -0.385714
  C      -1.526556     -2.221762      1.193502
  C      -2.593153     -2.193752      2.339582
  C      -1.935106     -1.948301      3.700052
  C      -3.658088     -1.110684      2.079719
  C      -7.686499     -2.594273      0.956283
  C      -7.473120     -3.668330      2.023189
  C      -8.746053     -4.233141      2.689201
  C      -9.525015     -3.116773      3.408440
  C      -9.677427     -4.829569      1.615189
  C      -8.414420     -5.411137      3.652395
  C      -7.251347     -5.380053      4.693390
  C      -7.487772     -6.560515      5.670957
  C      -7.319248     -4.121181      5.556341
  C      -0.438248     -2.387851      9.586247
  C      -1.051795     -3.009900      8.330365
  C      -0.415792     -4.334018      7.834262
  C      -0.505776     -5.421232      8.913536
  C       1.074048     -4.088210      7.524951
  C      -1.052861     -4.759004      6.477065
  C      -2.447623     -5.439012      6.309822
  C      -3.551423     -4.743325      7.106249
  C      -2.441391     -6.921660      6.742405
  H       1.924073      0.278503      2.134977
  H       2.834236     -1.141432      2.671566
  H       2.575394     -0.864600      0.942233
  H       1.052943     -2.673659      1.860794
  H       0.451529     -1.546205      3.066047
  H      -1.579597      0.493182      0.564078
  H      -1.055709      0.471591      2.263041
  H       0.091285      0.910407      0.982546
  H       0.484532     -2.441716     -0.572748
  H       1.036463     -0.748729     -0.593911
  H      -0.615289     -1.146801     -1.106245
  H      -2.079278     -2.130097      0.245852
  H      -1.083516     -3.232877      1.194683
  H      -1.422391     -0.978915      3.722285
  H      -1.208907     -2.740892      3.928388
  H      -2.694953     -1.947764      4.489017
  H      -4.432271     -1.184360      2.857209
  H      -3.237797     -0.096115      2.094226
  H      -4.135431     -1.268258      1.100157
  H      -6.715272     -2.249184      0.571353
  H      -8.268148     -2.965213      0.099948
  H      -8.207425     -1.713840      1.359790
  H      -6.814285     -3.261707      2.804806
  H      -6.916494     -4.511964      1.583248
  H      -9.934179     -2.397576      2.684007
  H     -10.373990     -3.539909      3.967456
  H      -8.898104     -2.559458      4.114644
  H     -10.541565     -5.326290      2.083561
  H      -9.147381     -5.578699      1.005997
  H     -10.066583     -4.053958      0.940615
  H      -8.257951     -6.302037      3.022306
  H      -9.339796     -5.622423      4.216404
  H      -6.627723     -6.655190      6.350203
  H      -7.631150     -7.520379      5.156621
  H      -8.387188     -6.370830      6.273883
  H      -8.333551     -4.031300      5.970526
  H      -6.608806     -4.194404      6.391044
  H      -7.075885     -3.212720      4.998718
  H      -0.494735     -3.066766     10.449757
  H       0.616505     -2.113061      9.444621
  H      -0.980279     -1.470239      9.858027
  H      -0.994527     -2.282554      7.501895
  H      -2.121946     -3.174444      8.514743
  H      -0.133698     -6.384009      8.533475
  H      -1.536758     -5.568082      9.265540
  H       0.106695     -5.153556      9.786973
  H       1.550811     -5.013051      7.166504
  H       1.623256     -3.754322      8.416487
  H       1.193184     -3.321202      6.743392
  H      -0.325712     -5.425711      5.984903
  H      -1.089828     -3.849153      5.856583
  H      -3.392017     -4.884356      8.183554
  H      -3.595463     -3.670927      6.886786
  H      -4.527758     -5.179171      6.846282
  H      -3.396039     -7.384112      6.451345
  H      -1.624697     -7.492852      6.279819
  H      -2.332784     -7.017135      7.829491
  N      -4.790680     -2.900207      4.777976
  H      -4.765909     -2.181577      5.508068
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.831883896019
  N      -3.265267     -3.523091      2.385641
  C      -3.675984     -4.116178      1.117756
  C      -3.207048     -5.563632      1.135022
  N      -3.710054     -6.187802      2.376812
  C      -4.985581     -6.884713      2.171809
  C      -5.765257     -6.912624      3.468531
  N      -5.915321     -5.565413      4.028455
  Mo     -4.265288     -4.386522      3.957018
  N      -2.785563     -5.363015      4.858642
  C      -1.876411     -6.090789      3.966323
  C      -2.692321     -7.005097      3.062994
  H      -1.141748     -6.697427      4.516921
  H      -1.305261     -5.376405      3.343063
  H      -3.204100     -7.751868      3.685921
  H      -2.057847     -7.541282      2.332697
  H      -6.740436     -7.374496      3.247957
  H      -5.266499     -7.591149      4.189981
  H      -5.558760     -6.316563      1.424413
  H      -4.829028     -7.907923      1.776538
  H      -3.249350     -3.606250      0.242375
  H      -4.775311     -4.086910      0.978217
  H      -2.108587     -5.574121      1.157234
  H      -3.540201     -6.137028      0.250604
  C       2.095576     -0.768560      1.939480
  C       0.812584     -1.596583      2.037277
  C      -0.332149     -1.219531      1.060858
  C      -0.751484      0.248152      1.229671
  C       0.180788     -1.395115     -0.383416
  C      -1.524663     -2.218224      1.192726
  C      -2.595785     -2.189975      2.334722
  C      -1.944556     -1.937472      3.697372
  C      -3.663582     -1.111582      2.067300
  C      -7.692824     -2.602735      0.951401
  C      -7.476517     -3.674128      2.020306
  C      -8.747568     -4.237503      2.691033
  C      -9.524112     -3.119683      3.410644
  C      -9.682354     -4.835336      1.620716
  C      -8.413824     -5.413846      3.655563
  C      -7.248161     -5.381291      4.693582
  C      -7.480412     -6.562039      5.671833
  C      -7.316595     -4.122478      5.556487
  C      -0.413373     -2.389927      9.578332
  C      -1.030365     -3.010597      8.323458
  C      -0.412042     -4.347114      7.838530
  C      -0.524752     -5.426506      8.923679
  C       1.082931     -4.126505      7.535542
  C      -1.048337     -4.770959      6.480478
  C      -2.451071     -5.433936      6.310911
  C      -3.546327     -4.720703      7.103061
  C      -2.466124     -6.915376      6.746985
  H       1.911447      0.296826      2.141175
  H       2.827227     -1.117683      2.682835
  H       2.572870     -0.844500      0.952187
  H       1.056269     -2.659660      1.865579
  H       0.445221     -1.535380      3.069188
  H      -1.585667      0.493785      0.556244
  H      -1.065802      0.480147      2.256404
  H       0.082510      0.918864      0.976913
  H       0.492599     -2.435237     -0.568014
  H       1.038848     -0.740231     -0.589821
  H      -0.609889     -1.144778     -1.106713
  H      -2.074465     -2.131152      0.242904
  H      -1.078737     -3.228022      1.198479
  H      -1.431800     -0.968125      3.716526
  H      -1.220112     -2.729324      3.933623
  H      -2.708809     -1.931743      4.481971
  H      -4.441777     -1.187840      2.840502
  H      -3.247357     -0.095361      2.083466
  H      -4.134520     -1.272003      1.085126
  H      -6.722697     -2.257615      0.563798
  H      -8.275978     -2.975740      0.096986
  H      -8.213675     -1.721899      1.354215
  H      -6.815850     -3.265381      2.799302
  H      -6.920489     -4.518698      1.581398
  H      -9.935045     -2.401373      2.686304
  H     -10.371738     -3.541698      3.972551
  H      -8.895035     -2.561603      4.114328
  H     -10.545612     -5.330393      2.092488
  H      -9.154662     -5.586106      1.011523
  H     -10.072747     -4.060750      0.945677
  H      -8.260016     -6.306171      3.026872
  H      -9.337542     -5.623308      4.222950
  H      -6.619121     -6.654217      6.349898
  H      -7.621983     -7.522354      5.157891
  H      -8.379493     -6.374436      6.275927
  H      -8.330136     -4.034717      5.973043
  H      -6.604233     -4.193485      6.389731
  H      -7.076904     -3.213731      4.997790
  H      -0.481077     -3.064030     10.444814
  H       0.645173     -2.128836      9.439167
  H      -0.945019     -1.464437      9.843759
  H      -0.959587     -2.289142      7.490876
  H      -2.103693     -3.158069      8.504303
  H      -0.167828     -6.397644      8.550452
  H      -1.559530     -5.553369      9.272455
  H       0.089004     -5.164495      9.797917
  H       1.547439     -5.061960      7.188668
  H       1.632322     -3.792473      8.426886
  H       1.217998     -3.369171      6.747116
  H      -0.326539     -5.448425      5.995539
  H      -1.071354     -3.863919      5.855150
  H      -3.385413     -4.853271      8.181155
  H      -3.579600     -3.650059      6.873180
  H      -4.527618     -5.149355      6.850011
  H      -3.429845     -7.361919      6.460986
  H      -1.661155     -7.499340      6.279777
  H      -2.353174     -7.012067      7.833543
  N      -4.796640     -2.897333      4.766857
  H      -4.772649     -2.178336      5.496917
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.831885944241
  N      -3.267306     -3.524765      2.385400
  C      -3.677739     -4.118266      1.117618
  C      -3.208155     -5.565487      1.135169
  N      -3.710888     -6.189623      2.377072
  C      -4.986364     -6.886686      2.171994
  C      -5.765974     -6.914897      3.468747
  N      -5.916092     -5.567787      4.029068
  Mo     -4.266234     -4.388865      3.957347
  N      -2.786048     -5.365108      4.858604
  C      -1.876912     -6.092612      3.966081
  C      -2.692904     -7.007040      3.062922
  H      -1.141992     -6.699055      4.516579
  H      -1.305913     -5.378102      3.342832
  H      -3.204498     -7.753782      3.686015
  H      -2.058753     -7.543160      2.332322
  H      -6.741154     -7.376748      3.248195
  H      -5.267153     -7.593375      4.190156
  H      -5.559565     -6.318425      1.424712
  H      -4.829692     -7.909787      1.776491
  H      -3.250991     -3.608432      0.242256
  H      -4.777062     -4.089245      0.977866
  H      -2.109687     -5.575327      1.157438
  H      -3.540995     -6.139254      0.250877
  C       2.093477     -0.770858      1.944793
  C       0.810133     -1.598532      2.041041
  C      -0.333098     -1.221651      1.062772
  C      -0.752518      0.246142      1.230442
  C       0.181845     -1.397933     -0.380725
  C      -1.525926     -2.220045      1.193356
  C      -2.598565     -2.191269      2.333976
  C      -1.948719     -1.937219      3.696916
  C      -3.666629     -1.113729      2.064408
  C      -7.685555     -2.595735      0.958097
  C      -7.472252     -3.670491      2.024270
  C      -8.745107     -4.234326      2.691313
  C      -9.522190     -3.117425      3.411842
  C      -9.678331     -4.829264      1.618018
  C      -8.413760     -5.412988      3.653788
  C      -7.249330     -5.383511      4.693212
  C      -7.483837     -6.565639      5.669306
  C      -7.317179     -4.125969      5.557971
  C      -0.415135     -2.386462      9.575044
  C      -1.032298     -3.008779      8.321045
  C      -0.411337     -4.343817      7.835501
  C      -0.519404     -5.423269      8.921068
  C       1.082615     -4.119176      7.530212
  C      -1.048397     -4.769810      6.478546
  C      -2.450369     -5.434785      6.310635
  C      -3.546414     -4.723232      7.103314
  C      -2.462593     -6.915979      6.747609
  H       1.909402      0.294621      2.145994
  H       2.824014     -1.120079      2.689200
  H       2.572068     -0.847233      0.958168
  H       1.053841     -2.661725      1.870089
  H       0.441216     -1.536889      3.072383
  H      -1.585314      0.491651      0.555243
  H      -1.068993      0.478441      2.256448
  H       0.082060      0.916697      0.979214
  H       0.493311     -2.438294     -0.564541
  H       1.040561     -0.743603     -0.586166
  H      -0.607659     -1.147335     -1.105210
  H      -2.074484     -2.133254      0.242798
  H      -1.080166     -3.229909      1.200128
  H      -1.435980     -0.967855      3.715601
  H      -1.224371     -2.728890      3.934156
  H      -2.713373     -1.930964      4.481079
  H      -4.445739     -1.189849      2.836717
  H      -3.251001     -0.097262      2.080369
  H      -4.136208     -1.275068      1.081745
  H      -6.714420     -2.251160      0.572528
  H      -8.268289     -2.965528      0.102006
  H      -8.205364     -1.715100      1.362670
  H      -6.812375     -3.264864      2.805549
  H      -6.916723     -4.514456      1.583500
  H      -9.931835     -2.397684      2.688201
  H     -10.370755     -3.540159      3.971784
  H      -8.893882     -2.560858      4.117390
  H     -10.543161     -5.324134      2.087077
  H      -9.150066     -5.579547      1.008724
  H     -10.066350     -4.053036      0.943513
  H      -8.259812     -6.304039      3.023307
  H      -9.338404     -5.622976      4.219468
  H      -6.623127     -6.660085      6.347795
  H      -7.626324     -7.524943      5.153715
  H      -8.383064     -6.377950      6.273156
  H      -8.331015     -4.037523      5.973641
  H      -6.605764     -4.199159      6.391834
  H      -7.075679     -3.216730      5.000843
  H      -0.480366     -3.060522     10.441749
  H       0.642664     -2.123057      9.434557
  H      -0.948539     -1.462104      9.840895
  H      -0.964228     -2.287247      7.488303
  H      -2.105022     -3.158667      8.503304
  H      -0.160022     -6.393405      8.547597
  H      -1.553260     -5.553275      9.271379
  H       0.094759     -5.159102      9.794383
  H       1.549170     -5.053328      7.182580
  H       1.632541     -3.783540      8.420620
  H       1.214182     -3.361533      6.741525
  H      -0.326271     -5.447082      5.993744
  H      -1.072899     -3.863429      5.852317
  H      -3.384836     -4.855702      8.181320
  H      -3.581671     -3.652611      6.873675
  H      -4.526950     -5.153738      6.850523
  H      -3.425862     -7.364489      6.463186
  H      -1.657139     -7.499151      6.280222
  H      -2.348322     -7.011468      7.834144
  N      -4.798192     -2.899828      4.767252
  H      -4.773575     -2.181000      5.497306
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658559-kjlU/orca E -5660.831887279253
  N      -3.268321     -3.524958      2.386664
  C      -3.678296     -4.118309      1.118719
  C      -3.208865     -5.565540      1.136272
  N      -3.712067     -6.189686      2.377971
  C      -4.987876     -6.886099      2.172273
  C      -5.767547     -6.914726      3.469009
  N      -5.917095     -5.567830      4.030232
  Mo     -4.266666     -4.389907      3.958931
  N      -2.786582     -5.367106      4.859541
  C      -1.877880     -6.094645      3.966652
  C      -2.694496     -7.008311      3.063271
  H      -1.143142     -6.701520      4.516907
  H      -1.306477     -5.380168      3.343729
  H      -3.206508     -7.754842      3.686246
  H      -2.061077     -7.544598      2.332198
  H      -6.742996     -7.375861      3.248240
  H      -5.269162     -7.593671      4.190217
  H      -5.560702     -6.317071      1.425294
  H      -4.831580     -7.908968      1.776046
  H      -3.250796     -3.608496      0.243720
  H      -4.777519     -4.088908      0.978302
  H      -2.110402     -5.575346      1.158829
  H      -3.541526     -6.139290      0.251901
  C       2.092268     -0.769604      1.950408
  C       0.808809     -1.597171      2.046220
  C      -0.333385     -1.221491      1.066223
  C      -0.753663      0.246241      1.232364
  C       0.183342     -1.398690     -0.376536
  C      -1.526025     -2.220170      1.195948
  C      -2.600228     -2.191153      2.335197
  C      -1.951762     -1.936074      3.698470
  C      -3.668528     -1.114433      2.063694
  C      -7.685471     -2.596896      0.954978
  C      -7.472261     -3.671393      2.021493
  C      -8.745299     -4.234209      2.689167
  C      -9.522017     -3.116408      3.408767
  C      -9.678786     -4.829646      1.616385
  C      -8.414430     -5.412454      3.652420
  C      -7.250919     -5.382942      4.692915
  C      -7.486841     -6.564694      5.669150
  C      -7.319021     -4.125242      5.557405
  C      -0.409829     -2.384869      9.570666
  C      -1.028904     -3.008379      8.318165
  C      -0.408453     -4.343734      7.832905
  C      -0.514258     -5.422283      8.919567
  C       1.084994     -4.118612      7.525233
  C      -1.047065     -4.771488      6.477305
  C      -2.449679     -5.435719      6.311269
  C      -3.545460     -4.723756      7.104101
  C      -2.461623     -6.916490      6.749708
  H       1.908144      0.296076      2.150430
  H       2.822054     -1.118271      2.695816
  H       2.571773     -0.847054      0.964319
  H       1.052772     -2.660552      1.876787
  H       0.438721     -1.534391      3.077073
  H      -1.585138      0.490999      0.555245
  H      -1.072538      0.478907      2.257544
  H       0.081177      0.917019      0.982628
  H       0.494737     -2.439271     -0.559227
  H       1.042487     -0.744754     -0.581429
  H      -0.605194     -1.148321     -1.102146
  H      -2.073410     -2.134188      0.244644
  H      -1.079936     -3.229876      1.204015
  H      -1.439288     -0.966575      3.717287
  H      -1.227171     -2.727477      3.935995
  H      -2.716565     -1.930184      4.482422
  H      -4.448527     -1.190403      2.835128
  H      -3.253489     -0.097708      2.079494
  H      -4.136789     -1.276555      1.080546
  H      -6.714358     -2.253603      0.568182
  H      -8.269383     -2.966744      0.099711
  H      -8.203882     -1.715390      1.359420
  H      -6.811723     -3.266044      2.802284
  H      -6.917809     -4.515878      1.580337
  H      -9.931936     -2.397503      2.684468
  H     -10.370347     -3.538531      3.969533
  H      -8.893413     -2.559051      4.113423
  H     -10.544105     -5.323319      2.085779
  H      -9.150803     -5.580958      1.008114
  H     -10.065997     -4.053817      0.940968
  H      -8.259908     -6.303640      3.022212
  H      -9.339563     -5.622467      4.217296
  H      -6.626445     -6.659713      6.347971
  H      -7.629990     -7.524049      5.153843
  H      -8.386096     -6.376175      6.272689
  H      -8.333093     -4.036309      5.972378
  H      -6.608207     -4.198621      6.391789
  H      -7.076661     -3.216264      5.000254
  H      -0.473858     -3.058098     10.438111
  H       0.647761     -2.121615      9.428351
  H      -0.942867     -1.460267      9.836423
  H      -0.961918     -2.287579      7.484691
  H      -2.101315     -3.157963      8.502161
  H      -0.154214     -6.392357      8.546557
  H      -1.547500     -5.553231      9.271264
  H       0.100609     -5.156575      9.791935
  H       1.551439     -5.052591      7.176997
  H       1.636228     -3.782460      8.414625
  H       1.214765     -3.361102      6.736146
  H      -0.326078     -5.450690      5.993411
  H      -1.070700     -3.866241      5.849399
  H      -3.383899     -4.856446      8.182077
  H      -3.580755     -3.653095      6.874728
  H      -4.525889     -5.154381      6.851092
  H      -3.425398     -7.365399      6.467657
  H      -1.657034     -7.500646      6.282064
  H      -2.345597     -7.010456      7.836210
  N      -4.798693     -2.901024      4.769288
  H      -4.773122     -2.182098      5.499066
