111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658564-HKoG/orca E -5661.770803458594
  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      -5.948537     -2.486723      3.845272
  H      -4.609678     -1.828243      4.495606
  H      -5.563554     -2.790708      5.397192
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658564-HKoG/orca E -5661.817567175627
  N      -3.645053     -3.209177      2.115875
  C      -3.748929     -4.110598      0.999705
  C      -3.007216     -5.427092      1.308558
  N      -3.579410     -5.991034      2.531113
  C      -4.826004     -6.674903      2.241415
  C      -5.673753     -6.659194      3.488303
  N      -5.781534     -5.312793      4.022183
  Mo     -3.997609     -4.293261      3.877114
  N      -2.704600     -5.347568      5.049531
  C      -1.822535     -6.126400      4.214327
  C      -2.651047     -6.905793      3.199173
  H      -1.218114     -6.849975      4.775406
  H      -1.104012     -5.480898      3.673510
  H      -3.232602     -7.649783      3.750540
  H      -2.012219     -7.431202      2.472652
  H      -6.649138     -7.085194      3.217478
  H      -5.229854     -7.337437      4.242246
  H      -5.360055     -6.127323      1.462318
  H      -4.642223     -7.700747      1.884384
  H      -3.376523     -3.707143      0.049697
  H      -4.810767     -4.334661      0.842193
  H      -1.953426     -5.196557      1.494810
  H      -3.068186     -6.143165      0.471929
  C       1.643061     -0.121292      1.615868
  C       0.426113     -1.018954      1.840709
  C      -0.537617     -1.145876      0.647324
  C      -1.103808      0.230685      0.270395
  C       0.226351     -1.680727     -0.578281
  C      -1.665779     -2.188824      0.897303
  C      -2.536154     -2.239735      2.182444
  C      -1.703364     -2.675253      3.409846
  C      -3.185366     -0.857444      2.413063
  C      -7.650669     -2.478908      1.034678
  C      -7.437803     -3.722941      1.894667
  C      -8.684351     -4.248964      2.627814
  C      -9.441973     -3.115120      3.333655
  C      -9.657389     -4.869356      1.607106
  C      -8.301239     -5.399284      3.595971
  C      -7.136963     -5.283935      4.639315
  C      -7.274110     -6.492596      5.606071
  C      -7.419235     -4.066662      5.504131
  C      -0.337107     -2.738542      9.977352
  C      -1.042841     -3.315515      8.749297
  C      -0.443306     -4.617785      8.177419
  C      -0.645335     -5.773503      9.161571
  C       1.069758     -4.432762      7.964857
  C      -1.019781     -4.928801      6.769626
  C      -2.462753     -5.451824      6.484563
  C      -3.537714     -4.612586      7.179009
  C      -2.662184     -6.920308      6.931682
  H       1.345516      0.895132      1.361389
  H       2.233924     -0.078808      2.532221
  H       2.284413     -0.506590      0.824394
  H       0.786105     -2.017500      2.108105
  H      -0.127494     -0.623223      2.694910
  H      -1.924766      0.126427     -0.440003
  H      -1.466700      0.772304      1.140934
  H      -0.332682      0.836903     -0.205001
  H       0.750834     -2.607160     -0.337437
  H       0.956766     -0.955322     -0.933797
  H      -0.466473     -1.884254     -1.396364
  H      -2.353499     -2.061016      0.054604
  H      -1.203153     -3.176733      0.790931
  H      -1.367259     -1.840571      4.027523
  H      -0.826472     -3.246226      3.104736
  H      -2.355191     -3.339432      4.014968
  H      -4.048847     -0.969826      3.064038
  H      -2.491252     -0.144110      2.856291
  H      -3.548626     -0.460603      1.465836
  H      -6.714177     -2.214881      0.540393
  H      -8.403349     -2.645453      0.263315
  H      -7.957545     -1.627107      1.640098
  H      -6.649586     -3.513258      2.625911
  H      -7.073794     -4.531202      1.250453
  H      -9.989309     -2.520610      2.601758
  H     -10.168247     -3.523475      4.037164
  H      -8.773190     -2.448980      3.872507
  H     -10.528036     -5.285324      2.116836
  H      -9.177046     -5.671444      1.043992
  H     -10.009688     -4.120717      0.897718
  H      -8.090144     -6.271224      2.969708
  H      -9.200657     -5.647020      4.169739
  H      -6.390975     -6.548761      6.244245
  H      -7.373297     -7.436814      5.071272
  H      -8.152787     -6.369575      6.239185
  H      -8.470715     -4.057998      5.786110
  H      -6.823699     -4.112224      6.415563
  H      -7.198574     -3.178376      4.956065
  H      -0.268007     -3.474829     10.777577
  H       0.665817     -2.386965      9.738951
  H      -0.907031     -1.887802     10.354209
  H      -1.034629     -2.554201      7.961615
  H      -2.082033     -3.500606      9.024657
  H      -0.355232     -6.719876      8.705566
  H      -1.683626     -5.842999      9.482574
  H      -0.028406     -5.628120     10.048873
  H       1.503556     -5.327967      7.516393
  H       1.580597     -4.256634      8.910268
  H       1.266535     -3.589896      7.300219
  H      -0.341154     -5.660869      6.320174
  H      -0.920948     -4.010928      6.175997
  H      -3.653124     -4.896645      8.223674
  H      -3.285042     -3.556288      7.123289
  H      -4.475947     -4.794127      6.650775
  H      -3.557651     -7.307991      6.441443
  H      -1.819098     -7.554699      6.658572
  H      -2.803840     -6.994842      8.006923
  N      -5.023343     -2.541010      4.526476
  H      -5.808025     -2.299055      3.922110
  H      -4.416577     -1.718691      4.544100
  H      -5.402417     -2.628642      5.466376
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658564-HKoG/orca E -5661.836923860024
  N      -3.628898     -3.230948      2.122279
  C      -3.724021     -4.118822      0.977090
  C      -2.959646     -5.421176      1.254604
  N      -3.531586     -6.016439      2.479910
  C      -4.785936     -6.711609      2.178350
  C      -5.621794     -6.721800      3.430646
  N      -5.760915     -5.367575      3.996494
  Mo     -3.980520     -4.335891      3.867517
  N      -2.685656     -5.391703      5.010485
  C      -1.773275     -6.159512      4.172041
  C      -2.584280     -6.939788      3.147478
  H      -1.163547     -6.876815      4.739771
  H      -1.054652     -5.501655      3.644437
  H      -3.163489     -7.698730      3.687579
  H      -1.939223     -7.450608      2.413632
  H      -6.585867     -7.162887      3.157904
  H      -5.164126     -7.406012      4.171349
  H      -5.330526     -6.159566      1.403178
  H      -4.587718     -7.730533      1.805503
  H      -3.359715     -3.685511      0.035734
  H      -4.785931     -4.357494      0.810540
  H      -1.904825     -5.179318      1.444111
  H      -3.010985     -6.128517      0.407434
  C       1.663190     -0.127961      1.588950
  C       0.442597     -1.024544      1.823372
  C      -0.531943     -1.155892      0.633080
  C      -1.100999      0.224044      0.252927
  C       0.221990     -1.701928     -0.597145
  C      -1.660192     -2.199810      0.896656
  C      -2.517864     -2.236711      2.189499
  C      -1.668340     -2.668390      3.416135
  C      -3.164022     -0.844390      2.403118
  C      -7.669140     -2.447352      1.045797
  C      -7.467843     -3.703707      1.897916
  C      -8.703419     -4.212023      2.672822
  C      -9.416038     -3.060218      3.408522
  C      -9.720013     -4.808709      1.677803
  C      -8.317375     -5.384531      3.626935
  C      -7.123485     -5.315768      4.652061
  C      -7.270780     -6.528230      5.617165
  C      -7.359174     -4.100994      5.552050
  C      -0.462359     -2.689331      9.971736
  C      -1.132991     -3.291955      8.731659
  C      -0.497390     -4.592175      8.182268
  C      -0.697458     -5.744917      9.178354
  C       1.018122     -4.381135      7.992141
  C      -1.042068     -4.926646      6.763836
  C      -2.473249     -5.475282      6.462400
  C      -3.579715     -4.633919      7.121181
  C      -2.657592     -6.943548      6.919364
  H       1.367750      0.896049      1.330038
  H       2.265636     -0.080366      2.505253
  H       2.305184     -0.517122      0.789817
  H       0.801909     -2.029345      2.096354
  H      -0.109222     -0.624827      2.686005
  H      -1.931386      0.118864     -0.458087
  H      -1.462773      0.776638      1.126949
  H      -0.328058      0.832782     -0.231413
  H       0.748853     -2.635638     -0.354734
  H       0.957221     -0.977238     -0.965520
  H      -0.481222     -1.909182     -1.415528
  H      -2.356850     -2.081261      0.053152
  H      -1.195645     -3.193564      0.792453
  H      -1.330976     -1.835726      4.043670
  H      -0.790824     -3.245651      3.106601
  H      -2.301985     -3.349418      4.033523
  H      -4.027255     -0.925700      3.063272
  H      -2.459866     -0.118470      2.826494
  H      -3.539593     -0.462038      1.446692
  H      -6.731831     -2.198448      0.527103
  H      -8.447975     -2.587756      0.285824
  H      -7.943406     -1.583740      1.664146
  H      -6.653660     -3.517950      2.606316
  H      -7.132004     -4.522176      1.241596
  H      -9.974438     -2.443727      2.693181
  H     -10.136128     -3.456364      4.136396
  H      -8.716629     -2.403546      3.937033
  H     -10.590221     -5.211918      2.213541
  H      -9.270196     -5.623984      1.094228
  H     -10.081238     -4.045551      0.977066
  H      -8.153584     -6.258477      2.982139
  H      -9.211009     -5.618172      4.225309
  H      -6.372784     -6.610092      6.244160
  H      -7.411126     -7.476307      5.087998
  H      -8.138511     -6.377430      6.270144
  H      -8.404679     -4.087693      5.872981
  H      -6.730349     -4.163915      6.451896
  H      -7.162658     -3.180589      5.020148
  H      -0.395377     -3.419408     10.788335
  H       0.546460     -2.320380      9.752777
  H      -1.055530     -1.839442     10.333452
  H      -1.124973     -2.535490      7.930082
  H      -2.181583     -3.492955      8.985257
  H      -0.378179     -6.698802      8.739153
  H      -1.747054     -5.835119      9.485002
  H      -0.097846     -5.577602     10.081830
  H       1.479027     -5.278921      7.558256
  H       1.513753     -4.183102      8.949512
  H       1.215076     -3.536259      7.316975
  H      -0.339249     -5.655089      6.331420
  H      -0.944839     -4.009016      6.159908
  H      -3.708156     -4.894333      8.176425
  H      -3.350572     -3.564174      7.046645
  H      -4.519606     -4.841430      6.589084
  H      -3.544911     -7.357627      6.420578
  H      -1.794486     -7.571417      6.666057
  H      -2.812826     -7.006557      7.999982
  N      -4.971906     -2.576674      4.628645
  H      -5.761314     -2.295035      4.040868
  H      -4.347259     -1.764299      4.670427
  H      -5.338104     -2.696343      5.577506
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658564-HKoG/orca E -5661.847871116331
  N      -3.628649     -3.253015      2.156335
  C      -3.732800     -4.125161      0.984952
  C      -2.964081     -5.425827      1.228251
  N      -3.533299     -6.041640      2.457646
  C      -4.808402     -6.729865      2.156082
  C      -5.632207     -6.749146      3.416125
  N      -5.763109     -5.390656      3.995794
  Mo     -3.984230     -4.369438      3.879078
  N      -2.690896     -5.430642      4.981399
  C      -1.765811     -6.201899      4.142831
  C      -2.577444     -6.979783      3.119744
  H      -1.157237     -6.913884      4.721107
  H      -1.044634     -5.542267      3.622490
  H      -3.161520     -7.741855      3.652891
  H      -1.940396     -7.486148      2.375673
  H      -6.607270     -7.179368      3.152330
  H      -5.177274     -7.442019      4.149770
  H      -5.352310     -6.165826      1.386484
  H      -4.615559     -7.745003      1.769754
  H      -3.380028     -3.667056      0.051589
  H      -4.797498     -4.360209      0.819136
  H      -1.905889     -5.191249      1.415709
  H      -3.021909     -6.125599      0.374678
  C       1.661704     -0.116009      1.573862
  C       0.444240     -1.014241      1.823255
  C      -0.549477     -1.142077      0.645477
  C      -1.122271      0.241703      0.276427
  C       0.186043     -1.685625     -0.597887
  C      -1.674051     -2.191538      0.920823
  C      -2.514723     -2.236940      2.225053
  C      -1.642288     -2.668088      3.438192
  C      -3.170072     -0.854386      2.460692
  C      -7.622855     -2.500182      0.982604
  C      -7.436675     -3.735903      1.868955
  C      -8.675795     -4.206024      2.667320
  C      -9.363829     -3.020444      3.376994
  C      -9.706579     -4.813446      1.693397
  C      -8.304540     -5.364055      3.648533
  C      -7.115830     -5.301310      4.672314
  C      -7.273188     -6.508755      5.637121
  C      -7.309631     -4.072250      5.574352
  C      -0.508416     -2.660232      9.934684
  C      -1.171736     -3.277843      8.697089
  C      -0.525496     -4.580822      8.160222
  C      -0.718327     -5.725665      9.170209
  C       0.989280     -4.360185      7.968091
  C      -1.065508     -4.932725      6.741916
  C      -2.492253     -5.493037      6.446251
  C      -3.608911     -4.647936      7.086110
  C      -2.668093     -6.956741      6.911518
  H       1.364979      0.913090      1.321510
  H       2.283313     -0.068199      2.480858
  H       2.294824     -0.500037      0.760496
  H       0.805977     -2.023179      2.090072
  H      -0.096432     -0.620084      2.699371
  H      -1.963532      0.141629     -0.427922
  H      -1.475309      0.797904      1.155646
  H      -0.352626      0.853699     -0.216098
  H       0.716603     -2.624270     -0.367112
  H       0.919886     -0.959965     -0.977038
  H      -0.529936     -1.889827     -1.410615
  H      -2.380720     -2.073423      0.083306
  H      -1.205325     -3.184518      0.803712
  H      -1.300285     -1.841331      4.074515
  H      -0.768061     -3.247774      3.115487
  H      -2.248984     -3.359996      4.072604
  H      -4.024733     -0.935254      3.141792
  H      -2.462253     -0.122515      2.874354
  H      -3.570605     -0.466881      1.513238
  H      -6.683397     -2.275381      0.451511
  H      -8.408890     -2.645227      0.226171
  H      -7.883710     -1.611259      1.577228
  H      -6.611842     -3.546293      2.567229
  H      -7.110239     -4.580563      1.235842
  H      -9.915270     -2.408361      2.647768
  H     -10.090697     -3.381976      4.121353
  H      -8.651912     -2.357248      3.889108
  H     -10.584498     -5.189769      2.243035
  H      -9.270889     -5.654161      1.129429
  H     -10.061272     -4.062592      0.971021
  H      -8.158543     -6.256232      3.018230
  H      -9.201589     -5.575108      4.255217
  H      -6.371161     -6.604424      6.261665
  H      -7.435641     -7.461175      5.114416
  H      -8.136701     -6.338985      6.295900
  H      -8.350122     -4.047155      5.919507
  H      -6.663077     -4.134322      6.466508
  H      -7.129470     -3.133110      5.049445
  H      -0.438504     -3.382372     10.762905
  H       0.503281     -2.287613      9.718759
  H      -1.105190     -1.806983     10.291685
  H      -1.168715     -2.528946      7.884009
  H      -2.223948     -3.481864      8.945798
  H      -0.389378     -6.686621      8.744919
  H      -1.770066     -5.825274      9.480061
  H      -0.120921     -5.543320     10.075985
  H       1.459306     -5.261751      7.543565
  H       1.485660     -4.145567      8.925282
  H       1.184010     -3.519084      7.281684
  H      -0.355504     -5.662255      6.315659
  H      -0.970213     -4.018590      6.128334
  H      -3.734235     -4.887321      8.149636
  H      -3.397894     -3.571521      6.993317
  H      -4.556649     -4.873624      6.568885
  H      -3.554369     -7.387821      6.418771
  H      -1.796729     -7.580980      6.663974
  H      -2.820913     -7.010151      7.996180
  N      -4.899983     -2.591042      4.772210
  H      -5.691904     -2.258510      4.213269
  H      -4.243934     -1.802544      4.828655
  H      -5.245003     -2.737116      5.727318
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658564-HKoG/orca E -5661.855056295187
  N      -3.616574     -3.292196      2.179248
  C      -3.713948     -4.153679      0.992151
  C      -2.944576     -5.451421      1.223112
  N      -3.520282     -6.076942      2.449657
  C      -4.801160     -6.763942      2.140974
  C      -5.628828     -6.784103      3.396714
  N      -5.764836     -5.420818      3.968699
  Mo     -3.994491     -4.404950      3.879816
  N      -2.703078     -5.454707      4.962412
  C      -1.761551     -6.228743      4.139126
  C      -2.563760     -7.015674      3.118254
  H      -1.157342     -6.927961      4.737241
  H      -1.038166     -5.567395      3.626655
  H      -3.153363     -7.778310      3.644150
  H      -1.926831     -7.519074      2.372850
  H      -6.605756     -7.212851      3.135237
  H      -5.180648     -7.473167      4.137046
  H      -5.334374     -6.198042      1.366081
  H      -4.603144     -7.777675      1.754328
  H      -3.361546     -3.677051      0.068516
  H      -4.777482     -4.385013      0.818233
  H      -1.887041     -5.222405      1.419527
  H      -2.998652     -6.150418      0.369272
  C       1.641944     -0.092392      1.580523
  C       0.437463     -1.003376      1.838491
  C      -0.559277     -1.148542      0.664919
  C      -1.150578      0.225737      0.292400
  C       0.178308     -1.689376     -0.577946
  C      -1.671787     -2.209890      0.947337
  C      -2.509228     -2.253872      2.251019
  C      -1.627523     -2.663348      3.463510
  C      -3.180294     -0.883625      2.481765
  C      -7.630059     -2.497028      0.951670
  C      -7.439621     -3.729078      1.839302
  C      -8.667914     -4.181097      2.663721
  C      -9.316535     -2.984107      3.388522
  C      -9.727940     -4.769764      1.710981
  C      -8.303632     -5.344472      3.638929
  C      -7.112064     -5.300072      4.651247
  C      -7.283340     -6.501906      5.616175
  C      -7.274738     -4.064648      5.547235
  C      -0.539105     -2.635515      9.900930
  C      -1.198876     -3.262890      8.668292
  C      -0.540926     -4.561081      8.132558
  C      -0.714046     -5.703331      9.148324
  C       0.969258     -4.323722      7.929107
  C      -1.086200     -4.923559      6.718605
  C      -2.507615     -5.499316      6.437606
  C      -3.625606     -4.664798      7.078204
  C      -2.665868     -6.960630      6.905521
  H       1.334763      0.932944      1.324259
  H       2.269862     -0.030536      2.482472
  H       2.277221     -0.469526      0.765232
  H       0.809918     -2.007135      2.110305
  H      -0.104721     -0.615401      2.716422
  H      -1.990647      0.113411     -0.411808
  H      -1.512430      0.782688      1.168119
  H      -0.389848      0.847529     -0.201947
  H       0.719419     -2.621863     -0.346031
  H       0.904289     -0.958928     -0.963488
  H      -0.536347     -1.904549     -1.389252
  H      -2.377485     -2.104698      0.107521
  H      -1.191808     -3.197729      0.834268
  H      -1.293988     -1.830044      4.096037
  H      -0.749068     -3.238964      3.143587
  H      -2.206223     -3.359996      4.116582
  H      -4.028064     -0.962026      3.173831
  H      -2.477020     -0.139927      2.882523
  H      -3.594966     -0.504757      1.536488
  H      -6.700932     -2.282328      0.399462
  H      -8.432654     -2.632881      0.210471
  H      -7.870311     -1.601159      1.545031
  H      -6.596106     -3.548500      2.519665
  H      -7.131854     -4.581279      1.206077
  H      -9.868236     -2.355692      2.673308
  H     -10.036866     -3.329982      4.147087
  H      -8.583112     -2.335478      3.890869
  H     -10.603300     -5.130105      2.275697
  H      -9.318636     -5.618957      1.139949
  H     -10.083802     -4.013739      0.994365
  H      -8.185533     -6.242436      3.011824
  H      -9.199000     -5.538121      4.255287
  H      -6.382101     -6.612841      6.239276
  H      -7.465291     -7.453143      5.097527
  H      -8.142345     -6.317281      6.277731
  H      -8.310631     -4.034138      5.909376
  H      -6.618338     -4.123193      6.431263
  H      -7.111169     -3.116221      5.027460
  H      -0.459094     -3.352426     10.733066
  H       0.469656     -2.254986      9.684157
  H      -1.139801     -1.785763     10.260084
  H      -1.208497     -2.518544      7.850657
  H      -2.249604     -3.475347      8.917057
  H      -0.374971     -6.663510      8.728832
  H      -1.762081     -5.817876      9.466330
  H      -0.115117     -5.509712     10.050908
  H       1.447862     -5.221787      7.506581
  H       1.470814     -4.096597      8.880823
  H       1.151790     -3.484317      7.237009
  H      -0.372008     -5.647066      6.289006
  H      -1.001883     -4.010630      6.102104
  H      -3.728683     -4.892155      8.147187
  H      -3.437409     -3.585289      6.973353
  H      -4.582734     -4.911773      6.589497
  H      -3.552828     -7.406243      6.427463
  H      -1.789924     -7.575340      6.650741
  H      -2.803730     -7.012278      7.992703
  N      -4.842430     -2.614367      4.883912
  H      -5.626671     -2.238167      4.343772
  H      -4.158106     -1.852259      4.955888
  H      -5.179624     -2.781806      5.836818
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658564-HKoG/orca E -5661.860302864664
  N      -3.622493     -3.311677      2.226952
  C      -3.728898     -4.161885      1.030079
  C      -2.970220     -5.465236      1.250101
  N      -3.547524     -6.093059      2.475429
  C      -4.833926     -6.771639      2.168025
  C      -5.663787     -6.782636      3.420366
  N      -5.789826     -5.414599      3.975230
  Mo     -4.023115     -4.414751      3.906851
  N      -2.727419     -5.459337      4.970345
  C      -1.786074     -6.240822      4.153273
  C      -2.593507     -7.032460      3.142495
  H      -1.186236     -6.933015      4.762256
  H      -1.061342     -5.583044      3.639631
  H      -3.185964     -7.792016      3.668706
  H      -1.964662     -7.537227      2.391455
  H      -6.646486     -7.201200      3.161697
  H      -5.227202     -7.469546      4.169135
  H      -5.356411     -6.202958      1.388848
  H      -4.639258     -7.786874      1.783457
  H      -3.378131     -3.674004      0.112521
  H      -4.794576     -4.380733      0.856520
  H      -1.910705     -5.248970      1.447854
  H      -3.031937     -6.164146      0.397143
  C       1.609337     -0.059610      1.581657
  C       0.416820     -0.978771      1.856155
  C      -0.591501     -1.136917      0.694823
  C      -1.197942      0.229672      0.323161
  C       0.137762     -1.676060     -0.552783
  C      -1.693269     -2.207314      0.989736
  C      -2.523449     -2.255087      2.296885
  C      -1.628192     -2.644193      3.503508
  C      -3.212884     -0.899362      2.531571
  C      -7.583426     -2.572797      0.835810
  C      -7.406866     -3.764492      1.776657
  C      -8.650120     -4.182694      2.595111
  C      -9.305903     -2.957752      3.262283
  C      -9.697105     -4.798937      1.646203
  C      -8.310399     -5.315468      3.612587
  C      -7.137853     -5.259278      4.642670
  C      -7.337885     -6.438640      5.628546
  C      -7.282788     -4.005355      5.506846
  C      -0.469028     -2.659850      9.887928
  C      -1.152578     -3.277867      8.665935
  C      -0.504496     -4.570495      8.105254
  C      -0.647802     -5.719650      9.115917
  C       0.998335     -4.325606      7.865719
  C      -1.083165     -4.924115      6.702241
  C      -2.508028     -5.503801      6.451108
  C      -3.609380     -4.683597      7.123404
  C      -2.652041     -6.968316      6.909037
  H       1.292928      0.962272      1.325149
  H       2.248563      0.012102      2.474219
  H       2.238598     -0.431983      0.760268
  H       0.798663     -1.977976      2.128986
  H      -0.118421     -0.595253      2.739197
  H      -2.041006      0.108401     -0.374910
  H      -1.559842      0.786596      1.197957
  H      -0.447228      0.857731     -0.177325
  H       0.686907     -2.603819     -0.324192
  H       0.855178     -0.943256     -0.947866
  H      -0.581707     -1.898128     -1.357045
  H      -2.400742     -2.110414      0.151478
  H      -1.205106     -3.190403      0.876610
  H      -1.298650     -1.800472      4.123711
  H      -0.746336     -3.213071      3.181126
  H      -2.176562     -3.340520      4.178709
  H      -4.045378     -0.986414      3.240753
  H      -2.514887     -0.143549      2.917369
  H      -3.649415     -0.526828      1.594368
  H      -6.647179     -2.377631      0.290630
  H      -8.371654     -2.739517      0.086280
  H      -7.836705     -1.653282      1.384613
  H      -6.574310     -3.555734      2.464333
  H      -7.083910     -4.642035      1.187260
  H      -9.838510     -2.351977      2.514710
  H     -10.043725     -3.269964      4.017743
  H      -8.582029     -2.293784      3.755388
  H     -10.584445     -5.134318      2.206396
  H      -9.283409     -5.669785      1.113696
  H     -10.036635     -4.068354      0.897199
  H      -8.191461     -6.235056      3.017240
  H      -9.220104     -5.483173      4.215375
  H      -6.449403     -6.550156      6.268500
  H      -7.525682     -7.396452      5.125906
  H      -8.204201     -6.232575      6.273547
  H      -8.318039     -3.960074      5.870108
  H      -6.629940     -4.048285      6.392211
  H      -7.119813     -3.065469      4.971946
  H      -0.371293     -3.381336     10.713358
  H       0.535298     -2.278378      9.655597
  H      -1.059982     -1.812878     10.267489
  H      -1.182072     -2.528946      7.853548
  H      -2.197958     -3.492176      8.932003
  H      -0.313492     -6.675302      8.684186
  H      -1.686162     -5.843830      9.458559
  H      -0.029979     -5.529495     10.005741
  H       1.470428     -5.218514      7.427086
  H       1.523120     -4.100327      8.804518
  H       1.160916     -3.482406      7.174345
  H      -0.377135     -5.640180      6.249719
  H      -1.014902     -4.006225      6.092709
  H      -3.669422     -4.912798      8.194897
  H      -3.437110     -3.603365      7.018176
  H      -4.583318     -4.941706      6.677315
  H      -3.551377     -7.413349      6.456092
  H      -1.783152     -7.578722      6.625010
  H      -2.756284     -7.030445      7.998956
  N      -4.788319     -2.615702      5.013464
  H      -5.563624     -2.196061      4.494236
  H      -4.072364     -1.884782      5.093855
  H      -5.118341     -2.799738      5.964200
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658564-HKoG/orca E -5661.865508800058
  N      -3.606125     -3.342662      2.247863
  C      -3.715907     -4.187257      1.047989
  C      -2.972734     -5.497410      1.272208
  N      -3.556976     -6.119508      2.495853
  C      -4.840746     -6.797878      2.189443
  C      -5.678690     -6.791457      3.435928
  N      -5.801940     -5.415252      3.959358
  Mo     -4.040248     -4.426354      3.911014
  N      -2.738892     -5.456889      4.977302
  C      -1.797033     -6.247302      4.169861
  C      -2.606019     -7.049572      3.169836
  H      -1.202028     -6.932053      4.789510
  H      -1.070829     -5.595141      3.651777
  H      -3.198039     -7.805057      3.701615
  H      -1.980106     -7.558904      2.419238
  H      -6.662006     -7.210210      3.179479
  H      -5.250587     -7.466348      4.200431
  H      -5.353803     -6.236382      1.399630
  H      -4.644098     -7.817558      1.817139
  H      -3.358400     -3.697022      0.134909
  H      -4.782295     -4.394387      0.869189
  H      -1.912237     -5.291729      1.474183
  H      -3.038314     -6.200004      0.422816
  C       1.581729     -0.018056      1.571986
  C       0.404791     -0.951471      1.858559
  C      -0.607709     -1.131320      0.705072
  C      -1.236800      0.222540      0.329127
  C       0.122224     -1.667239     -0.543026
  C      -1.693720     -2.215390      1.010042
  C      -2.524168     -2.265910      2.316187
  C      -1.620529     -2.623679      3.523717
  C      -3.240283     -0.925570      2.543493
  C      -7.593933     -2.590241      0.772228
  C      -7.412787     -3.763469      1.733054
  C      -8.653919     -4.171575      2.556147
  C      -9.297324     -2.942323      3.224514
  C      -9.709570     -4.785369      1.614854
  C      -8.320013     -5.297702      3.578512
  C      -7.151856     -5.236556      4.610898
  C      -7.369030     -6.399726      5.612024
  C      -7.281868     -3.966169      5.442566
  C      -0.439173     -2.683567      9.902142
  C      -1.129137     -3.290731      8.680087
  C      -0.483094     -4.575939      8.100842
  C      -0.609877     -5.734656      9.100615
  C       1.014995     -4.321692      7.845481
  C      -1.076848     -4.918852      6.701644
  C      -2.501482     -5.504519      6.462348
  C      -3.594950     -4.700281      7.156363
  C      -2.636131     -6.973007      6.911857
  H       1.250840      0.997484      1.311820
  H       2.225387      0.067777      2.459223
  H       2.211024     -0.384823      0.749126
  H       0.800761     -1.942960      2.136261
  H      -0.130316     -0.572593      2.742612
  H      -2.078185      0.084749     -0.366526
  H      -1.606722      0.776407      1.201492
  H      -0.498250      0.861184     -0.174500
  H       0.683424     -2.586291     -0.312907
  H       0.828234     -0.928450     -0.945129
  H      -0.597321     -1.901786     -1.342523
  H      -2.398776     -2.132651      0.169220
  H      -1.192414     -3.192129      0.904591
  H      -1.301320     -1.760162      4.121198
  H      -0.729616     -3.180157      3.205478
  H      -2.140527     -3.314835      4.221975
  H      -4.058184     -1.025081      3.267374
  H      -2.553703     -0.151804      2.912317
  H      -3.695730     -0.568258      1.610233
  H      -6.660602     -2.401366      0.221705
  H      -8.381270     -2.772930      0.026607
  H      -7.850580     -1.662371      1.303144
  H      -6.581367     -3.540741      2.418523
  H      -7.085788     -4.649402      1.160325
  H      -9.826264     -2.330676      2.480351
  H     -10.034946     -3.249147      3.981121
  H      -8.566439     -2.286065      3.716948
  H     -10.596163     -5.111742      2.179838
  H      -9.304876     -5.661160      1.085157
  H     -10.047872     -4.057148      0.864395
  H      -8.206685     -6.225656      2.997068
  H      -9.234118     -5.452289      4.177499
  H      -6.488371     -6.508837      6.261773
  H      -7.558445     -7.361570      5.118633
  H      -8.239626     -6.182510      6.246326
  H      -8.315017     -3.906045      5.810224
  H      -6.628677     -3.992744      6.326426
  H      -7.117987     -3.041591      4.881219
  H      -0.335914     -3.411466     10.720117
  H       0.563313     -2.300297      9.668195
  H      -1.027008     -1.840717     10.293353
  H      -1.166487     -2.534951      7.875223
  H      -2.172314     -3.508015      8.949373
  H      -0.274161     -6.683446      8.657144
  H      -1.643168     -5.868827      9.451630
  H       0.014302     -5.550260      9.986317
  H       1.486592     -5.208054      7.395222
  H       1.549811     -4.099992      8.778591
  H       1.164785     -3.473248      7.159028
  H      -0.371936     -5.624836      6.234724
  H      -1.019353     -3.994672      6.102318
  H      -3.620862     -4.931223      8.228240
  H      -3.437000     -3.619948      7.052459
  H      -4.578573     -4.971765      6.741143
  H      -3.544838     -7.414407      6.476538
  H      -1.774645     -7.582603      6.608236
  H      -2.716615     -7.043786      8.002609
  N      -4.734314     -2.622739      5.093888
  H      -5.496409     -2.164781      4.589357
  H      -3.989480     -1.923126      5.182715
  H      -5.066389     -2.817120      6.040101
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658564-HKoG/orca E -5661.867883187791
  N      -3.592804     -3.369619      2.263389
  C      -3.711023     -4.207650      1.063500
  C      -2.980532     -5.523207      1.287231
  N      -3.566148     -6.141560      2.508532
  C      -4.847075     -6.819164      2.208717
  C      -5.686803     -6.796116      3.452631
  N      -5.810493     -5.413386      3.938969
  Mo     -4.051287     -4.442055      3.905745
  N      -2.747021     -5.458823      4.976161
  C      -1.804581     -6.248186      4.174556
  C      -2.615454     -7.060539      3.184879
  H      -1.209925     -6.926396      4.799484
  H      -1.080939     -5.596867      3.652232
  H      -3.203489     -7.814454      3.722478
  H      -1.992093     -7.571414      2.433007
  H      -6.669498     -7.220691      3.203610
  H      -5.260094     -7.454338      4.232434
  H      -5.355316     -6.265147      1.411321
  H      -4.650239     -7.843156      1.847859
  H      -3.351113     -3.715406      0.152956
  H      -4.778545     -4.404789      0.884958
  H      -1.918824     -5.326170      1.489588
  H      -3.052072     -6.227478      0.439922
  C       1.567727     -0.000443      1.589583
  C       0.400010     -0.943137      1.877877
  C      -0.615413     -1.128331      0.728893
  C      -1.257677      0.219839      0.359139
  C       0.113963     -1.654998     -0.523000
  C      -1.692594     -2.221550      1.033103
  C      -2.526126     -2.280178      2.336432
  C      -1.620408     -2.622300      3.543670
  C      -3.262221     -0.953051      2.564868
  C      -7.620438     -2.622994      0.702801
  C      -7.430006     -3.773899      1.686755
  C      -8.662614     -4.163021      2.528046
  C      -9.281158     -2.924634      3.200207
  C      -9.739016     -4.771896      1.606770
  C      -8.329019     -5.280800      3.555324
  C      -7.157433     -5.212987      4.581716
  C      -7.384438     -6.359443      5.599931
  C      -7.269697     -3.926980      5.381715
  C      -0.425915     -2.692786      9.903310
  C      -1.116544     -3.294001      8.680206
  C      -0.466804     -4.570790      8.087455
  C      -0.575591     -5.736703      9.078910
  C       1.026121     -4.302668      7.819415
  C      -1.071129     -4.909009      6.691948
  C      -2.493240     -5.505392      6.462408
  C      -3.584132     -4.715083      7.167566
  C      -2.617006     -6.976311      6.909487
  H       1.228867      1.012766      1.334253
  H       2.214207      0.087373      2.473600
  H       2.195950     -0.358713      0.763320
  H       0.803635     -1.931545      2.152234
  H      -0.134086     -0.572839      2.765043
  H      -2.096196      0.076851     -0.337418
  H      -1.634156      0.764657      1.233259
  H      -0.526122      0.868633     -0.139997
  H       0.680429     -2.570971     -0.298247
  H       0.814169     -0.911464     -0.924020
  H      -0.605716     -1.890101     -1.320952
  H      -2.393511     -2.142465      0.189455
  H      -1.183828     -3.193924      0.928859
  H      -1.309331     -1.746887      4.127345
  H      -0.722669     -3.167662      3.226660
  H      -2.119186     -3.310802      4.254274
  H      -4.065572     -1.065674      3.302213
  H      -2.583987     -0.167090      2.921298
  H      -3.734465     -0.604261      1.637767
  H      -6.694670     -2.447617      0.137187
  H      -8.415087     -2.821888     -0.029546
  H      -7.871068     -1.683885      1.214247
  H      -6.592260     -3.537681      2.360443
  H      -7.108655     -4.671604      1.131346
  H      -9.809762     -2.306559      2.462482
  H     -10.013150     -3.220613      3.965169
  H      -8.535252     -2.279211      3.683498
  H     -10.620576     -5.082770      2.186341
  H      -9.352995     -5.656178      1.079002
  H     -10.079549     -4.046686      0.855891
  H      -8.226423     -6.217911      2.988844
  H      -9.242923     -5.419756      4.157546
  H      -6.507740     -6.463745      6.254366
  H      -7.576375     -7.325826      5.117550
  H      -8.255954     -6.131984      6.227951
  H      -8.295006     -3.858463      5.769268
  H      -6.601664     -3.932237      6.252966
  H      -7.119718     -3.019123      4.789838
  H      -0.317841     -3.425062     10.715482
  H       0.574131     -2.305163      9.669841
  H      -1.014798     -1.855175     10.301817
  H      -1.161267     -2.533072      7.881552
  H      -2.157469     -3.517188      8.950162
  H      -0.233561     -6.678137      8.626963
  H      -1.604269     -5.883599      9.435065
  H       0.051587     -5.553066      9.961660
  H       1.501209     -5.182193      7.361628
  H       1.567503     -4.079747      8.747474
  H       1.161653     -3.450834      7.135729
  H      -0.364499     -5.604341      6.214661
  H      -1.025852     -3.980457      6.100113
  H      -3.579867     -4.937558      8.240828
  H      -3.444166     -3.635314      7.055012
  H      -4.572709     -5.007699      6.780139
  H      -3.533860     -7.416530      6.492754
  H      -1.762408     -7.585100      6.589110
  H      -2.674541     -7.051410      8.000653
  N      -4.685750     -2.641767      5.146594
  H      -5.424231     -2.144270      4.646329
  H      -3.913413     -1.976527      5.254312
  H      -5.034682     -2.845231      6.083129
