93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.590843017388
  N      -3.305056     -3.612263      2.253863
  C      -2.886477     -4.555800      1.229242
  C      -2.604955     -5.975486      1.795654
  N      -3.628922     -6.355175      2.776676
  C      -4.875708     -6.797346      2.131206
  C      -6.089324     -6.511155      3.031493
  N      -5.969033     -5.169224      3.585895
  Mo     -4.097655     -4.549419      3.874003
  N      -3.151985     -5.488029      5.442202
  C      -2.398746     -6.611457      4.947057
  C      -3.139181     -7.314394      3.777023
  H      -2.213179     -7.377303      5.726110
  H      -1.385054     -6.306837      4.587612
  H      -4.009835     -7.821085      4.204147
  H      -2.481572     -8.071523      3.332317
  H      -6.997944     -6.627042      2.425199
  H      -6.140298     -7.268459      3.839569
  H      -4.994403     -6.195029      1.229656
  H      -4.839295     -7.858565      1.859320
  H      -1.997757     -4.217809      0.687656
  H      -3.699561     -4.623421      0.493700
  H      -1.639521     -5.963543      2.315861
  H      -2.544029     -6.702106      0.975484
  C      -0.343870     -3.593797      3.824009
  N      -1.715624     -3.140572      3.980322
  C      -2.398050     -2.609472      2.734634
  C      -1.449042     -1.940199      1.721283
  C      -2.177426     -1.293878      0.564679
  C      -3.305584     -0.504661      0.762756
  C      -3.918819      0.129332     -0.306128
  C      -3.408390     -0.009367     -1.586601
  C      -2.287484     -0.794614     -1.795008
  C      -1.679999     -1.433126     -0.726573
  C      -6.642606     -6.196126      6.672361
  N      -6.233078     -5.009270      5.942800
  C      -6.892562     -4.771485      4.618737
  C      -8.324570     -5.309799      4.466801
  C      -9.371824     -4.665775      5.351387
  C     -10.679609     -5.138649      5.251823
  C     -11.695102     -4.592738      6.014921
  C     -11.419797     -3.559868      6.897448
  C     -10.125280     -3.084475      7.007912
  C      -9.105913     -3.631807      6.239520
  C      -3.904956     -4.589882      8.497890
  N      -3.631715     -3.965804      7.217760
  C      -2.562072     -4.542832      6.388848
  C      -1.337158     -5.015356      7.178364
  C      -0.665953     -3.916757      7.974318
  C      -0.009224     -4.245240      9.158014
  C       0.670590     -3.288750      9.892061
  C       0.702818     -1.975405      9.453259
  C       0.048958     -1.632498      8.282069
  C      -0.627979     -2.593971      7.544309
  H      -0.195774     -4.298194      2.991457
  H      -0.035117     -4.089822      4.748755
  H       0.325493     -2.744326      3.674473
  H      -2.325291     -3.975480      3.981945
  H      -3.022451     -1.794535      3.123533
  H      -0.710472     -2.649818      1.339577
  H      -0.900344     -1.171168      2.280358
  H      -3.707727     -0.382456      1.768181
  H      -4.789227      0.740259     -0.124622
  H      -3.880846      0.498412     -2.411500
  H      -1.876576     -0.906432     -2.785305
  H      -0.798232     -2.035316     -0.888799
  H      -6.029345     -6.266128      7.573835
  H      -7.683932     -6.114661      6.986865
  H      -6.521193     -7.134006      6.108695
  H      -5.298058     -5.178757      5.548977
  H      -6.965780     -3.671519      4.539253
  H      -8.601596     -5.133241      3.421717
  H      -8.336050     -6.391691      4.628148
  H     -10.890395     -5.941356      4.561807
  H     -12.699455     -4.972435      5.918727
  H     -12.204805     -3.127033      7.495551
  H      -9.887616     -2.282071      7.689937
  H      -8.090075     -3.249104      6.349053
  H      -3.135950     -4.336486      9.231810
  H      -3.974210     -5.690078      8.446324
  H      -4.859095     -4.204185      8.864044
  H      -4.405375     -4.223821      6.630716
  H      -2.254018     -3.706345      5.794827
  H      -0.601233     -5.418894      6.466556
  H      -1.592267     -5.842928      7.854012
  H      -0.032213     -5.271073      9.495872
  H       1.176794     -3.573478     10.800381
  H       1.233351     -1.223398     10.014013
  H       0.061489     -0.615139      7.922150
  H      -1.133329     -2.298784      6.621575
  N      -4.802249     -3.079205      5.244739
  N      -5.215588     -2.216725      6.048861
  H      -4.889906     -1.251233      6.000637
  H      -5.890361     -2.453799      6.776218
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.632856258324
  N      -3.336080     -3.580151      2.191507
  C      -2.871631     -4.542495      1.194424
  C      -2.544351     -5.926885      1.806256
  N      -3.574071     -6.312960      2.792621
  C      -4.807699     -6.814901      2.143083
  C      -6.036841     -6.545024      3.024304
  N      -5.965314     -5.179509      3.543000
  Mo     -4.118283     -4.489637      3.829533
  N      -3.162972     -5.377107      5.451606
  C      -2.370603     -6.495054      4.977061
  C      -3.068384     -7.233027      3.821758
  H      -2.189836     -7.251861      5.764715
  H      -1.357888     -6.171373      4.643808
  H      -3.934290     -7.754382      4.247273
  H      -2.384977     -7.983217      3.399646
  H      -6.937399     -6.707357      2.413391
  H      -6.071702     -7.280094      3.852457
  H      -4.935527     -6.241810      1.219820
  H      -4.731951     -7.883481      1.900639
  H      -1.988940     -4.187141      0.650032
  H      -3.673821     -4.663802      0.450577
  H      -1.584501     -5.868026      2.336781
  H      -2.449832     -6.678719      1.008401
  C      -0.377333     -3.399146      3.785149
  N      -1.771558     -2.988241      3.911784
  C      -2.463534     -2.525191      2.643777
  C      -1.527366     -1.864712      1.618000
  C      -2.259896     -1.284696      0.427547
  C      -3.419016     -0.519931      0.578176
  C      -4.038383      0.053536     -0.527468
  C      -3.504229     -0.121660     -1.799938
  C      -2.352377     -0.882692     -1.961908
  C      -1.738589     -1.460571     -0.855627
  C      -6.672455     -6.164587      6.663940
  N      -6.281132     -4.978532      5.909556
  C      -6.923462     -4.782939      4.567855
  C      -8.332716     -5.358855      4.435038
  C      -9.343672     -4.694653      5.343348
  C     -10.667695     -5.144011      5.301257
  C     -11.643142     -4.564100      6.101021
  C     -11.308876     -3.523024      6.963517
  C      -9.995407     -3.073948      7.019121
  C      -9.016396     -3.654146      6.213979
  C      -3.912841     -4.622562      8.593320
  N      -3.606834     -3.922276      7.355259
  C      -2.559219     -4.477459      6.469137
  C      -1.366037     -5.051094      7.237748
  C      -0.660737     -4.035183      8.111807
  C      -0.033707     -4.468324      9.283724
  C       0.677032     -3.586429     10.089181
  C       0.770697     -2.244594      9.735210
  C       0.146591     -1.798673      8.575845
  C      -0.561033     -2.685230      7.767449
  H      -0.188010     -4.128045      2.978830
  H      -0.059666     -3.849965      4.732166
  H       0.259395     -2.526213      3.612356
  H      -2.344543     -3.846637      3.938006
  H      -3.121659     -1.719317      3.000513
  H      -0.760619     -2.566006      1.269523
  H      -1.007556     -1.058272      2.155435
  H      -3.841122     -0.368345      1.572365
  H      -4.934622      0.647493     -0.383100
  H      -3.982837      0.339489     -2.656466
  H      -1.922393     -1.022713     -2.947514
  H      -0.832006     -2.045117     -0.983135
  H      -6.072121     -6.198153      7.579322
  H      -7.723990     -6.102406      6.959876
  H      -6.517780     -7.115065      6.125296
  H      -5.333964     -5.126429      5.534870
  H      -7.030407     -3.689361      4.463722
  H      -8.626969     -5.207416      3.387528
  H      -8.338055     -6.440846      4.617285
  H     -10.925718     -5.954356      4.626208
  H     -12.664673     -4.924280      6.049826
  H     -12.064902     -3.064927      7.591009
  H      -9.713768     -2.267733      7.688922
  H      -7.981270     -3.298871      6.285977
  H      -3.133544     -4.458314      9.346171
  H      -4.042615     -5.714542      8.472520
  H      -4.856588     -4.205020      8.974381
  H      -4.407547     -4.099818      6.766118
  H      -2.205948     -3.610508      5.930312
  H      -0.637329     -5.439204      6.508563
  H      -1.665509     -5.910575      7.855003
  H      -0.104359     -5.517306      9.557256
  H       1.160058     -3.951283     10.988966
  H       1.326666     -1.549442     10.354138
  H       0.207782     -0.755727      8.282325
  H      -1.039803     -2.310827      6.859923
  N      -4.842424     -2.997359      5.071383
  N      -5.280003     -2.093800      5.819358
  H      -4.966570     -1.124680      5.718314
  H      -5.962632     -2.301929      6.555227
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.664393232591
  N      -3.348705     -3.557814      2.175851
  C      -2.875207     -4.530986      1.179819
  C      -2.525893     -5.896681      1.804807
  N      -3.556383     -6.283966      2.805909
  C      -4.794892     -6.807439      2.162074
  C      -6.016428     -6.542064      3.045978
  N      -5.954279     -5.165378      3.550174
  Mo     -4.115855     -4.450426      3.823322
  N      -3.155644     -5.318928      5.449853
  C      -2.348014     -6.446916      4.987711
  C      -3.039467     -7.195217      3.849830
  H      -2.171253     -7.197594      5.780647
  H      -1.337868     -6.121809      4.662110
  H      -3.906314     -7.717275      4.279019
  H      -2.354481     -7.948567      3.430409
  H      -6.920127     -6.718166      2.440480
  H      -6.043785     -7.266404      3.882537
  H      -4.930320     -6.246316      1.228789
  H      -4.706027     -7.879320      1.929880
  H      -2.000085     -4.166702      0.625750
  H      -3.678893     -4.673153      0.438439
  H      -1.564094     -5.822562      2.332679
  H      -2.426226     -6.661943      1.016758
  C      -0.363130     -3.298956      3.754487
  N      -1.769475     -2.905023      3.877180
  C      -2.480457     -2.474667      2.604742
  C      -1.557782     -1.827717      1.565107
  C      -2.295251     -1.279836      0.361476
  C      -3.465523     -0.518353      0.491433
  C      -4.091147      0.023923     -0.632206
  C      -3.553278     -0.179447     -1.904803
  C      -2.390331     -0.937098     -2.047095
  C      -1.770245     -1.483317     -0.921588
  C      -6.690188     -6.146960      6.696870
  N      -6.300203     -4.957462      5.934711
  C      -6.932501     -4.770240      4.579395
  C      -8.329858     -5.363172      4.439182
  C      -9.351968     -4.707019      5.346788
  C     -10.678731     -5.161891      5.294873
  C     -11.665454     -4.588518      6.094880
  C     -11.340660     -3.548190      6.969810
  C     -10.024543     -3.093872      7.038015
  C      -9.034852     -3.666981      6.232626
  C      -3.914976     -4.630671      8.609128
  N      -3.588611     -3.884157      7.394818
  C      -2.540227     -4.440205      6.498461
  C      -1.373150     -5.065761      7.265477
  C      -0.649903     -4.093207      8.175024
  C      -0.051287     -4.576312      9.347583
  C       0.676227     -3.733023     10.187825
  C       0.815439     -2.380927      9.868661
  C       0.219530     -1.885930      8.707993
  C      -0.504494     -2.733764      7.866033
  H      -0.155798     -4.040735      2.960740
  H      -0.036410     -3.726265      4.711777
  H       0.255165     -2.413464      3.564882
  H      -2.317695     -3.773975      3.921350
  H      -3.151187     -1.673036      2.953312
  H      -0.783089     -2.530017      1.227716
  H      -1.042196     -1.005319      2.085939
  H      -3.892371     -0.343745      1.480692
  H      -4.997297      0.616561     -0.504963
  H      -4.037524      0.257011     -2.778104
  H      -1.957132     -1.099304     -3.034150
  H      -0.854476     -2.066658     -1.035440
  H      -6.097905     -6.169392      7.620389
  H      -7.747712     -6.088933      6.982461
  H      -6.524118     -7.103523      6.168113
  H      -5.344330     -5.101222      5.573226
  H      -7.051559     -3.680815      4.465187
  H      -8.619545     -5.217111      3.386474
  H      -8.331883     -6.448280      4.621309
  H     -10.933234     -5.972866      4.610110
  H     -12.690610     -4.953942      6.034572
  H     -12.107614     -3.096143      7.598289
  H      -9.752256     -2.288769      7.721222
  H      -8.001786     -3.312282      6.321000
  H      -3.131103     -4.516025      9.369843
  H      -4.077872     -5.715725      8.451526
  H      -4.851180     -4.198229      8.999743
  H      -4.410521     -4.007409      6.803564
  H      -2.153582     -3.560627      5.978414
  H      -0.645157     -5.456523      6.536668
  H      -1.706766     -5.932137      7.856864
  H      -0.157120     -5.634059      9.596568
  H       1.137161     -4.135752     11.089831
  H       1.385264     -1.715809     10.517246
  H       0.317316     -0.832677      8.443177
  H      -0.959228     -2.322668      6.962808
  N      -4.787987     -2.983981      4.956000
  N      -5.223937     -2.057593      5.687062
  H      -4.910578     -1.088891      5.559376
  H      -5.904710     -2.251055      6.433771
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.688156400589
  N      -3.358247     -3.538848      2.171710
  C      -2.880744     -4.519932      1.176305
  C      -2.514779     -5.873079      1.808327
  N      -3.543812     -6.261300      2.819712
  C      -4.786127     -6.797398      2.182654
  C      -5.999716     -6.532986      3.071581
  N      -5.942444     -5.148663      3.564550
  Mo     -4.112493     -4.417122      3.825113
  N      -3.148935     -5.271966      5.444565
  C      -2.330583     -6.408108      4.993285
  C      -3.019643     -7.167874      3.871145
  H      -2.155902     -7.149622      5.793822
  H      -1.322598     -6.081371      4.671314
  H      -3.886946     -7.689418      4.302223
  H      -2.336594     -7.923999      3.451517
  H      -6.906914     -6.716433      2.472487
  H      -6.022322     -7.248816      3.914776
  H      -4.926689     -6.245486      1.243308
  H      -4.688257     -7.870578      1.956972
  H      -2.013453     -4.147547      0.614336
  H      -3.686227     -4.675324      0.438862
  H      -1.551803     -5.789918      2.333726
  H      -2.413371     -6.647859      1.028643
  C      -0.346702     -3.212374      3.730066
  N      -1.761605     -2.834403      3.851910
  C      -2.491890     -2.432792      2.577883
  C      -1.581313     -1.800462      1.524370
  C      -2.323442     -1.280403      0.311696
  C      -3.499159     -0.521686      0.426533
  C      -4.130692     -0.007214     -0.708441
  C      -3.594273     -0.236139     -1.979342
  C      -2.425854     -0.991055     -2.107185
  C      -1.799853     -1.508915     -0.969496
  C      -6.710672     -6.126823      6.721551
  N      -6.312424     -4.936326      5.959628
  C      -6.932768     -4.753249      4.596184
  C      -8.322880     -5.354466      4.446688
  C      -9.355089     -4.707815      5.352183
  C     -10.682354     -5.163404      5.283630
  C     -11.679148     -4.599298      6.080719
  C     -11.364644     -3.567518      6.971572
  C     -10.047796     -3.113459      7.058732
  C      -9.048623     -3.676930      6.256068
  C      -3.903023     -4.666162      8.611957
  N      -3.575649     -3.872148      7.422622
  C      -2.527449     -4.411569      6.515463
  C      -1.376344     -5.068835      7.277740
  C      -0.646918     -4.129746      8.217575
  C      -0.069884     -4.651858      9.385762
  C       0.662783     -3.840420     10.255258
  C       0.828960     -2.482061      9.970555
  C       0.254582     -1.948516      8.813853
  C      -0.474502     -2.764362      7.943383
  H      -0.126830     -3.963707      2.947561
  H      -0.012861     -3.618958      4.694729
  H       0.255757     -2.318304      3.525311
  H      -2.286533     -3.713102      3.912736
  H      -3.171967     -1.635979      2.920832
  H      -0.802416     -2.503988      1.195901
  H      -1.067115     -0.965765      2.028428
  H      -3.927104     -0.326262      1.411691
  H      -5.041575      0.583961     -0.594404
  H      -4.083372      0.177720     -2.863068
  H      -1.993940     -1.173283     -3.093285
  H      -0.879983     -2.091081     -1.073489
  H      -6.129711     -6.145327      7.652720
  H      -7.772522     -6.066755      6.993898
  H      -6.538722     -7.086455      6.199136
  H      -5.351204     -5.081650      5.615992
  H      -7.056002     -3.665988      4.474944
  H      -8.608401     -5.207657      3.391642
  H      -8.324200     -6.441237      4.625463
  H     -10.932081     -5.968194      4.586846
  H     -12.704944     -4.965625      6.006060
  H     -12.140532     -3.123810      7.598149
  H      -9.785404     -2.316362      7.757567
  H      -8.016639     -3.327404      6.365395
  H      -3.114693     -4.584289      9.373067
  H      -4.076463     -5.743756      8.417622
  H      -4.836265     -4.240521      9.018220
  H      -4.410073     -3.957870      6.838423
  H      -2.124184     -3.522350      6.012921
  H      -0.646307     -5.453912      6.548489
  H      -1.730101     -5.942901      7.845864
  H      -0.196488     -5.714612      9.610197
  H       1.106550     -4.272433     11.154474
  H       1.402817     -1.842449     10.643734
  H       0.374540     -0.889031      8.577921
  H      -0.911886     -2.323549      7.046025
  N      -4.726448     -2.993429      4.849511
  N      -5.161198     -2.045783      5.569606
  H      -4.846794     -1.082172      5.419977
  H      -5.837319     -2.227434      6.321417
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.702304369865
  N      -3.361432     -3.518808      2.179630
  C      -2.890488     -4.504880      1.181121
  C      -2.511862     -5.852798      1.811942
  N      -3.534538     -6.243085      2.832553
  C      -4.783325     -6.780212      2.206427
  C      -5.984679     -6.514255      3.108216
  N      -5.926499     -5.126159      3.595990
  Mo     -4.102178     -4.385801      3.838794
  N      -3.128729     -5.236357      5.435310
  C      -2.308170     -6.380802      4.989590
  C      -3.004424     -7.150900      3.883062
  H      -2.132815     -7.110272      5.799718
  H      -1.302963     -6.055421      4.662632
  H      -3.871037     -7.670208      4.318215
  H      -2.329194     -7.910638      3.456832
  H      -6.898779     -6.696542      2.519282
  H      -6.002237     -7.226248      3.954337
  H      -4.930411     -6.233066      1.265062
  H      -4.682632     -7.853421      1.981332
  H      -2.032171     -4.125626      0.610184
  H      -3.701159     -4.664708      0.450534
  H      -1.546058     -5.767221      2.331977
  H      -2.414987     -6.633358      1.037325
  C      -0.316328     -3.128088      3.699987
  N      -1.737325     -2.768073      3.829632
  C      -2.494035     -2.393445      2.558969
  C      -1.598642     -1.780274      1.485312
  C      -2.350438     -1.287743      0.267831
  C      -3.526200     -0.528732      0.374592
  C      -4.169274     -0.043552     -0.766114
  C      -3.645345     -0.303287     -2.036038
  C      -2.476741     -1.058600     -2.156138
  C      -1.839061     -1.546282     -1.012176
  C      -6.735320     -6.110452      6.753591
  N      -6.318798     -4.920425      5.998438
  C      -6.922830     -4.731357      4.628478
  C      -8.309960     -5.332288      4.457990
  C      -9.361201     -4.699435      5.352707
  C     -10.686336     -5.152726      5.246220
  C     -11.701573     -4.603228      6.029389
  C     -11.408560     -3.588513      6.945900
  C     -10.093846     -3.138161      7.072542
  C      -9.076592     -3.686846      6.283548
  C      -3.881451     -4.717494      8.601899
  N      -3.555837     -3.878233      7.439757
  C      -2.506031     -4.392478      6.523733
  C      -1.364978     -5.070267      7.281776
  C      -0.639247     -4.157439      8.250159
  C      -0.082493     -4.710451      9.413430
  C       0.645162     -3.925166     10.310164
  C       0.826652     -2.562766     10.058528
  C       0.272764     -1.998652      8.906564
  C      -0.451552     -2.788194      8.009338
  H      -0.090339     -3.886514      2.926205
  H       0.028684     -3.515443      4.668742
  H       0.270723     -2.227382      3.478992
  H      -2.238538     -3.658630      3.909757
  H      -3.179721     -1.600859      2.899924
  H      -0.820340     -2.487570      1.162994
  H      -1.079616     -0.935338      1.967494
  H      -3.946767     -0.308918      1.357885
  H      -5.080688      0.548424     -0.659916
  H      -4.143938      0.086212     -2.925579
  H      -2.054870     -1.265122     -3.141893
  H      -0.919544     -2.130215     -1.111397
  H      -6.169594     -6.131947      7.693804
  H      -7.800732     -6.042866      7.009310
  H      -6.561741     -7.071187      6.234228
  H      -5.351487     -5.072678      5.680087
  H      -7.043266     -3.644136      4.503722
  H      -8.585213     -5.176839      3.401217
  H      -8.312780     -6.420905      4.625790
  H     -10.922007     -5.944437      4.529481
  H     -12.725375     -4.967908      5.924048
  H     -12.199627     -3.157048      7.562102
  H      -9.849755     -2.355973      7.794587
  H      -8.046998     -3.346505      6.430082
  H      -3.089980     -4.663430      9.361665
  H      -4.058878     -5.786162      8.368712
  H      -4.812152     -4.306780      9.026008
  H      -4.399724     -3.924932      6.865129
  H      -2.094444     -3.495612      6.037423
  H      -0.629095     -5.444568      6.553642
  H      -1.731055     -5.952803      7.827785
  H      -0.221517     -5.776470      9.614338
  H       1.072357     -4.380256     11.206140
  H       1.396014     -1.944008     10.754709
  H       0.405518     -0.934812      8.698534
  H      -0.873718     -2.322676      7.117275
  N      -4.659796     -2.990238      4.781996
  N      -5.088366     -2.022599      5.498390
  H      -4.769779     -1.067083      5.329274
  H      -5.755505     -2.196117      6.255516
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.712112299258
  N      -3.356153     -3.500664      2.195934
  C      -2.900074     -4.487500      1.190560
  C      -2.513010     -5.834981      1.814708
  N      -3.526263     -6.228709      2.842768
  C      -4.782783     -6.758224      2.229096
  C      -5.969232     -6.492243      3.148707
  N      -5.906831     -5.104335      3.638186
  Mo     -4.085591     -4.359386      3.860901
  N      -3.095033     -5.214065      5.423508
  C      -2.278873     -6.364918      4.978337
  C      -2.990349     -7.141923      3.886329
  H      -2.099444     -7.081490      5.798073
  H      -1.277318     -6.043106      4.638562
  H      -3.854479     -7.658538      4.328481
  H      -2.326295     -7.904786      3.448507
  H      -6.892122     -6.667481      2.571873
  H      -5.980443     -7.205987      3.993287
  H      -4.938016     -6.211122      1.289360
  H      -4.684124     -7.830543      1.999031
  H      -2.050233     -4.103735      0.610711
  H      -3.718119     -4.644600      0.468122
  H      -1.543445     -5.750660      2.327742
  H      -2.423922     -6.617846      1.041812
  C      -0.276787     -3.047689      3.665879
  N      -1.702184     -2.708937      3.810077
  C      -2.488263     -2.359191      2.546564
  C      -1.610776     -1.767730      1.448284
  C      -2.377557     -1.302985      0.229805
  C      -3.550582     -0.541743      0.334899
  C      -4.211650     -0.087484     -0.806937
  C      -3.709504     -0.382282     -2.076876
  C      -2.543445     -1.139955     -2.195340
  C      -1.887398     -1.595613     -1.049995
  C      -6.766368     -6.103722      6.787073
  N      -6.322380     -4.915715      6.044153
  C      -6.905407     -4.711520      4.668507
  C      -8.292588     -5.304556      4.467414
  C      -9.366172     -4.684784      5.344489
  C     -10.688687     -5.127772      5.187212
  C     -11.724547     -4.590776      5.949752
  C     -11.455611     -3.599125      6.896757
  C     -10.143786     -3.160479      7.074428
  C      -9.106016     -3.696828      6.305952
  C      -3.854478     -4.786341      8.583278
  N      -3.532952     -3.902868      7.451835
  C      -2.480233     -4.383755      6.527223
  C      -1.340702     -5.071658      7.278195
  C      -0.627809     -4.178469      8.274142
  C      -0.085371     -4.755606      9.431274
  C       0.628583     -3.989571     10.353641
  C       0.810437     -2.622783     10.134576
  C       0.271240     -2.034883      8.988721
  C      -0.439882     -2.805046      8.066179
  H      -0.048454     -3.810909      2.898141
  H       0.083677     -3.417527      4.635621
  H       0.294361     -2.140952      3.428810
  H      -2.179517     -3.612509      3.911573
  H      -3.177010     -1.569730      2.886768
  H      -0.835792     -2.480248      1.130477
  H      -1.083393     -0.913763      1.904656
  H      -3.955974     -0.294973      1.318174
  H      -5.121229      0.506572     -0.703284
  H      -4.222967     -0.018969     -2.968165
  H      -2.139017     -1.374193     -3.181439
  H      -0.970865     -2.183214     -1.148800
  H      -6.219919     -6.133823      7.737936
  H      -7.835088     -6.024043      7.022558
  H      -6.594206     -7.064427      6.268167
  H      -5.347286     -5.077297      5.758103
  H      -7.017515     -3.622915      4.544476
  H      -8.552620     -5.134866      3.409291
  H      -8.299202     -6.395247      4.618902
  H     -10.907130     -5.901259      4.446425
  H     -12.745625     -4.947311      5.804609
  H     -12.263200     -3.177919      7.497165
  H      -9.919568     -2.397927      7.822516
  H      -8.079352     -3.372728      6.496995
  H      -3.060935     -4.757034      9.341256
  H      -4.030212     -5.844945      8.308851
  H      -4.783228     -4.397734      9.027274
  H      -4.383459     -3.906051      6.887297
  H      -2.070083     -3.478098      6.056565
  H      -0.596351     -5.426587      6.549546
  H      -1.708219     -5.966522      7.801677
  H      -0.225947     -5.824955      9.608578
  H       1.043455     -4.462575     11.245295
  H       1.367855     -2.019146     10.852240
  H       0.404484     -0.966836      8.807853
  H      -0.852454     -2.319746      7.180093
  N      -4.608211     -2.949318      4.774287
  N      -5.025347     -1.966271      5.490786
  H      -4.700374     -1.018570      5.305753
  H      -5.680893     -2.134484      6.255492
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.720507786615
  N      -3.349774     -3.489615      2.222022
  C      -2.904046     -4.471389      1.207442
  C      -2.510665     -5.819842      1.821497
  N      -3.517136     -6.222352      2.851458
  C      -4.778779     -6.744086      2.245303
  C      -5.954403     -6.483273      3.178959
  N      -5.890362     -5.097352      3.675185
  Mo     -4.074349     -4.347051      3.886434
  N      -3.067468     -5.204932      5.413010
  C      -2.253452     -6.359008      4.968836
  C      -2.975933     -7.141057      3.887038
  H      -2.068579     -7.063053      5.797124
  H      -1.256078     -6.037242      4.617502
  H      -3.836895     -7.658136      4.333777
  H      -2.319546     -7.903969      3.437888
  H      -6.883759     -6.650981      2.610537
  H      -5.960514     -7.202244      4.019045
  H      -4.940822     -6.193879      1.308728
  H      -4.681099     -7.814936      2.006879
  H      -2.060363     -4.081494      0.623268
  H      -3.726684     -4.623657      0.489285
  H      -1.539194     -5.735897      2.331064
  H      -2.424762     -6.601583      1.047073
  C      -0.243630     -2.970700      3.647752
  N      -1.674511     -2.659878      3.805065
  C      -2.486097     -2.333385      2.549935
  C      -1.624213     -1.758935      1.431646
  C      -2.404223     -1.318705      0.212633
  C      -3.576352     -0.557138      0.317231
  C      -4.254211     -0.129506     -0.824542
  C      -3.770437     -0.452980     -2.094125
  C      -2.605001     -1.211064     -2.212063
  C      -1.931908     -1.639228     -1.066646
  C      -6.811763     -6.123889      6.801197
  N      -6.335541     -4.934545      6.079144
  C      -6.892487     -4.708088      4.700567
  C      -8.280974     -5.287466      4.467962
  C      -9.368885     -4.670814      5.327637
  C     -10.692005     -5.093034      5.128185
  C     -11.739481     -4.555599      5.873406
  C     -11.481790     -3.584257      6.844112
  C     -10.169455     -3.167159      7.062820
  C      -9.120016     -3.704448      6.311882
  C      -3.834377     -4.834467      8.570960
  N      -3.511445     -3.923808      7.461964
  C      -2.462186     -4.381710      6.529355
  C      -1.318382     -5.073955      7.270458
  C      -0.613786     -4.193237      8.283431
  C      -0.075811     -4.785350      9.434581
  C       0.629270     -4.030485     10.372203
  C       0.806482     -2.660296     10.174620
  C       0.272105     -2.057791      9.034588
  C      -0.430548     -2.816735      8.097120
  H      -0.009046     -3.735577      2.883800
  H       0.131475     -3.325313      4.617696
  H       0.309997     -2.056054      3.399274
  H      -2.121574     -3.576573      3.924505
  H      -3.180195     -1.549479      2.890068
  H      -0.850289     -2.474546      1.118901
  H      -1.091614     -0.896933      1.866253
  H      -3.968419     -0.288533      1.300274
  H      -5.163340      0.465132     -0.722272
  H      -4.297647     -0.112175     -2.986020
  H      -2.215219     -1.467794     -3.198234
  H      -1.016674     -2.228585     -1.165604
  H      -6.289732     -6.167979      7.765052
  H      -7.884556     -6.033132      7.011632
  H      -6.638601     -7.082025      6.278254
  H      -5.352272     -5.105550      5.832434
  H      -6.993510     -3.617438      4.581712
  H      -8.525710     -5.102752      3.408921
  H      -8.295873     -6.380147      4.603662
  H     -10.902555     -5.850035      4.368540
  H     -12.760892     -4.895740      5.696263
  H     -12.298973     -3.162799      7.430803
  H      -9.955195     -2.421330      7.830174
  H      -8.093019     -3.402479      6.535623
  H      -3.037289     -4.827915      9.325244
  H      -4.017682     -5.883888      8.267276
  H      -4.757410     -4.455585      9.032851
  H      -4.368155     -3.882567      6.910005
  H      -2.055302     -3.470073      6.067817
  H      -0.569950     -5.411524      6.537795
  H      -1.681560     -5.978989      7.778383
  H      -0.213754     -5.857331      9.596321
  H       1.039793     -4.514474     11.259718
  H       1.356007     -2.065389     10.905222
  H       0.401915     -0.986618      8.871848
  H      -0.840726     -2.319297      7.216521
  N      -4.575472     -2.910447      4.787500
  N      -4.981785     -1.915387      5.501915
  H      -4.649233     -0.973950      5.302736
  H      -5.629481     -2.078812      6.272977
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.727390336318
  N      -3.341023     -3.485352      2.249692
  C      -2.905478     -4.458579      1.223192
  C      -2.507744     -5.807927      1.826085
  N      -3.508555     -6.219410      2.856615
  C      -4.774939     -6.733532      2.256130
  C      -5.941460     -6.481033      3.202171
  N      -5.874650     -5.098421      3.708256
  Mo     -4.064130     -4.343617      3.911103
  N      -3.038631     -5.204772      5.402340
  C      -2.226619     -6.360069      4.956708
  C      -2.960419     -7.143073      3.883226
  H      -2.034835     -7.055092      5.790087
  H      -1.234042     -6.036489      4.593824
  H      -3.817198     -7.661868      4.335589
  H      -2.310130     -7.904338      3.422310
  H      -6.876409     -6.641435      2.640865
  H      -5.941978     -7.207366      4.035808
  H      -4.943892     -6.177819      1.324014
  H      -4.678993     -7.802625      2.007572
  H      -2.066484     -4.064195      0.635844
  H      -3.732602     -4.604232      0.508508
  H      -1.534682     -5.723841      2.332901
  H      -2.423404     -6.586755      1.048256
  C      -0.212536     -2.899927      3.631409
  N      -1.649377     -2.620971      3.802356
  C      -2.483899     -2.315995      2.557527
  C      -1.637483     -1.754005      1.421472
  C      -2.431445     -1.334544      0.204012
  C      -3.604266     -0.574093      0.311407
  C      -4.299893     -0.169138     -0.828310
  C      -3.833720     -0.515575     -2.098677
  C      -2.667386     -1.272485     -2.219380
  C      -1.976313     -1.677372     -1.075905
  C      -6.850350     -6.156363      6.809430
  N      -6.345437     -4.964803      6.108046
  C      -6.879203     -4.711385      4.730300
  C      -8.271917     -5.270873      4.469340
  C      -9.370481     -4.649584      5.311720
  C     -10.695335     -5.046655      5.074142
  C     -11.751278     -4.501623      5.802154
  C     -11.500725     -3.547071      6.791926
  C     -10.187195     -3.154480      7.047059
  C      -9.129023     -3.700034      6.313984
  C      -3.820465     -4.893714      8.557641
  N      -3.492686     -3.956992      7.473121
  C      -2.445726     -4.386741      6.533952
  C      -1.291548     -5.075155      7.263902
  C      -0.600414     -4.200974      8.291793
  C      -0.059668     -4.802012      9.437202
  C       0.632771     -4.050932     10.387704
  C       0.794147     -2.675949     10.208675
  C       0.257181     -2.064845      9.074102
  C      -0.433091     -2.819921      8.124140
  H       0.029830     -3.664930      2.869896
  H       0.177590     -3.240903      4.600636
  H       0.322255     -1.976614      3.373399
  H      -2.063022     -3.549451      3.939213
  H      -3.183921     -1.538026      2.897994
  H      -0.863287     -2.470729      1.112411
  H      -1.101939     -0.884731      1.837519
  H      -3.982914     -0.288368      1.294955
  H      -5.209544      0.424767     -0.724513
  H      -4.375258     -0.193931     -2.989346
  H      -2.291590     -1.547060     -3.206388
  H      -1.061211     -2.266908     -1.177373
  H      -6.349189     -6.214734      7.783984
  H      -7.926120     -6.056461      6.999079
  H      -6.676271     -7.111242      6.280810
  H      -5.355608     -5.144193      5.899357
  H      -6.966267     -3.618348      4.620300
  H      -8.500198     -5.071863      3.409187
  H      -8.299520     -6.365124      4.590433
  H     -10.900953     -5.789685      4.299255
  H     -12.773817     -4.822439      5.596570
  H     -12.324987     -3.119594      7.364532
  H      -9.979628     -2.421706      7.828948
  H      -8.102023     -3.420182      6.564489
  H      -3.023170     -4.908574      9.311671
  H      -4.008404     -5.934066      8.225576
  H      -4.740646     -4.525200      9.033018
  H      -4.351423     -3.874578      6.929153
  H      -2.047910     -3.466207      6.081990
  H      -0.538357     -5.388700      6.525464
  H      -1.641818     -5.993409      7.756814
  H      -0.185930     -5.877608      9.585150
  H       1.044993     -4.541346     11.271114
  H       1.332976     -2.084058     10.949916
  H       0.374709     -0.989857      8.926704
  H      -0.846408     -2.315667      7.248836
  N      -4.545760     -2.888285      4.803695
  N      -4.937198     -1.880783      5.510887
  H      -4.593937     -0.946283      5.296303
  H      -5.578896     -2.032632      6.289304
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.733273202713
  N      -3.330080     -3.484438      2.276219
  C      -2.904959     -4.448891      1.237950
  C      -2.505463     -5.799159      1.831630
  N      -3.502219     -6.216245      2.862084
  C      -4.772107     -6.723957      2.265631
  C      -5.931649     -6.479885      3.221382
  N      -5.861527     -5.101140      3.737097
  Mo     -4.056163     -4.342011      3.934164
  N      -3.010132     -5.204972      5.394271
  C      -2.201280     -6.361375      4.947678
  C      -2.947348     -7.143559      3.881482
  H      -2.002798     -7.049805      5.784406
  H      -1.213114     -6.036827      4.573743
  H      -3.799938     -7.663155      4.340690
  H      -2.302455     -7.903540      3.410641
  H      -6.870932     -6.634469      2.665788
  H      -5.926933     -7.213331      4.048739
  H      -4.946642     -6.162685      1.337916
  H      -4.678292     -7.791414      2.008067
  H      -2.068907     -4.053116      0.647966
  H      -3.736193     -4.587050      0.526238
  H      -1.531444     -5.714802      2.336583
  H      -2.421776     -6.575292      1.050778
  C      -0.184814     -2.829493      3.617659
  N      -1.627687     -2.586045      3.800315
  C      -2.481510     -2.302632      2.565446
  C      -1.649377     -1.749979      1.413740
  C      -2.456295     -1.349896      0.198245
  C      -3.631098     -0.592390      0.308230
  C      -4.343237     -0.208978     -0.829072
  C      -3.892037     -0.575096     -2.099585
  C      -2.723562     -1.328788     -2.222863
  C      -2.015765     -1.711734     -1.081735
  C      -6.893340     -6.187126      6.813816
  N      -6.358960     -4.995786      6.132408
  C      -6.868675     -4.715386      4.756232
  C      -8.265253     -5.254187      4.468138
  C      -9.371835     -4.628302      5.296116
  C     -10.697758     -4.999300      5.023676
  C     -11.759864     -4.447134      5.737680
  C     -11.514704     -3.510838      6.746513
  C     -10.200633     -3.143389      7.034954
  C      -9.136082     -3.696741      6.316612
  C      -3.808134     -4.956495      8.541547
  N      -3.475228     -3.991220      7.485821
  C      -2.430541     -4.391479      6.540656
  C      -1.264150     -5.074093      7.257464
  C      -0.586093     -4.205652      8.298775
  C      -0.040788     -4.813992      9.438208
  C       0.639479     -4.065615     10.400123
  C       0.783786     -2.686375     10.238318
  C       0.242477     -2.068136      9.109355
  C      -0.435857     -2.820341      8.148381
  H       0.068513     -3.593658      2.858826
  H       0.219481     -3.156387      4.586078
  H       0.328742     -1.896689      3.351087
  H      -2.007406     -3.524981      3.955304
  H      -3.187893     -1.529755      2.904114
  H      -0.873254     -2.465965      1.108509
  H      -1.113760     -0.873343      1.813740
  H      -3.998000     -0.292200      1.291910
  H      -5.254271      0.382603     -0.723557
  H      -4.446870     -0.271510     -2.988499
  H      -2.359633     -1.618523     -3.210060
  H      -1.099810     -2.299693     -1.185380
  H      -6.412829     -6.259567      7.797987
  H      -7.971420     -6.076048      6.983192
  H      -6.719913     -7.139395      6.280118
  H      -5.363290     -5.181963      5.960468
  H      -6.941289     -3.620130      4.657327
  H      -8.475833     -5.040765      3.407074
  H      -8.305975     -6.349603      4.574661
  H     -10.899348     -5.727336      4.233594
  H     -12.783026     -4.747906      5.506156
  H     -12.344052     -3.077711      7.307541
  H      -9.998031     -2.424554      7.831031
  H      -8.109776     -3.438410      6.590580
  H      -3.011354     -4.995072      9.295532
  H      -3.999321     -5.986066      8.178240
  H      -4.726088     -4.600427      9.029814
  H      -4.333162     -3.867407      6.948428
  H      -2.044265     -3.461794      6.097440
  H      -0.507949     -5.362266      6.511477
  H      -1.598865     -6.005873      7.735680
  H      -0.154247     -5.892776      9.573126
  H       1.054877     -4.561365     11.279115
  H       1.312401     -2.096706     10.988738
  H       0.346688     -0.989912      8.975718
  H      -0.853330     -2.310707      7.278214
  N      -4.521492     -2.874331      4.820570
  N      -4.894908     -1.851320      5.514578
  H      -4.538408     -0.925713      5.282824
  H      -5.531578     -1.982803      6.300661
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.738469514891
  N      -3.317591     -3.485968      2.299868
  C      -2.904040     -4.442471      1.250653
  C      -2.504343     -5.794073      1.836811
  N      -3.497420     -6.213108      2.868029
  C      -4.770117     -6.716176      2.275693
  C      -5.923496     -6.479683      3.240051
  N      -5.849591     -5.104849      3.764070
  Mo     -4.048524     -4.340749      3.955160
  N      -2.979557     -5.204369      5.388380
  C      -2.176234     -6.362701      4.940251
  C      -2.936020     -7.143029      3.881563
  H      -1.971676     -7.047030      5.778459
  H      -1.191980     -6.039528      4.555129
  H      -3.784534     -7.661827      4.349074
  H      -2.296899     -7.902805      3.402291
  H      -6.866576     -6.630246      2.689963
  H      -5.913100     -7.219172      4.062006
  H      -4.949880     -6.150049      1.351990
  H      -4.678456     -7.782271      2.010833
  H      -2.070097     -4.047650      0.657495
  H      -3.739745     -4.572830      0.542493
  H      -1.529386     -5.709823      2.339592
  H      -2.421820     -6.568234      1.053716
  C      -0.159225     -2.756783      3.602135
  N      -1.607778     -2.553270      3.795577
  C      -2.479022     -2.292002      2.570717
  C      -1.661460     -1.746057      1.404316
  C      -2.481634     -1.364211      0.191936
  C      -3.659332     -0.611384      0.305333
  C      -4.387520     -0.248281     -0.828597
  C      -3.949880     -0.630788     -2.099143
  C      -2.778395     -1.379381     -2.225870
  C      -2.054372     -1.741805     -1.088059
  C      -6.931734     -6.215646      6.819848
  N      -6.371698     -5.025943      6.156266
  C      -6.858985     -4.719756      4.781492
  C      -8.258905     -5.238024      4.467557
  C      -9.372927     -4.606744      5.281010
  C     -10.698437     -4.953172      4.975673
  C     -11.766556     -4.394114      5.675422
  C     -11.528106     -3.474606      6.701236
  C     -10.214945     -3.130363      7.021041
  C      -9.144243     -3.691261      6.317647
  C      -3.798964     -5.020391      8.521647
  N      -3.458040     -4.024931      7.498837
  C      -2.413685     -4.395915      6.549033
  C      -1.235533     -5.072187      7.253211
  C      -0.570719     -4.210112      8.308004
  C      -0.023036     -4.825668      9.442265
  C       0.644750     -4.080810     10.415961
  C       0.773961     -2.698190     10.270966
  C       0.230515     -2.072764      9.146784
  C      -0.435546     -2.821255      8.174426
  H       0.108703     -3.518524      2.846033
  H       0.259578     -3.068326      4.569429
  H       0.329096     -1.813012      3.327485
  H      -1.953771     -3.501212      3.969885
  H      -3.191771     -1.523425      2.906010
  H      -0.882228     -2.459510      1.101744
  H      -1.128001     -0.861805      1.789938
  H      -4.015402     -0.299113      1.289223
  H      -5.300616      0.339647     -0.720405
  H      -4.517653     -0.343979     -2.985481
  H      -2.425053     -1.681621     -3.213182
  H      -1.136661     -2.326541     -1.194458
  H      -6.469097     -6.300436      7.811756
  H      -8.011162     -6.093630      6.971856
  H      -6.759794     -7.165941      6.281886
  H      -5.371842     -5.215856      6.017538
  H      -6.917370     -3.622594      4.694487
  H      -8.449854     -5.012073      3.405384
  H      -8.312724     -6.334041      4.561419
  H     -10.894651     -5.667581      4.171923
  H     -12.789206     -4.676225      5.419343
  H     -12.362315     -3.035901      7.250653
  H     -10.017978     -2.423970      7.829574
  H      -8.119652     -3.451640      6.613418
  H      -3.004554     -5.085380      9.276535
  H      -3.992501     -6.037193      8.124647
  H      -4.716024     -4.677798      9.020537
  H      -4.312238     -3.859633      6.966841
  H      -2.039775     -3.457111      6.114604
  H      -0.476916     -5.335491      6.500240
  H      -1.554811     -6.016830      7.716496
  H      -0.125114     -5.907127      9.564295
  H       1.061723     -4.582048     11.291091
  H       1.292306     -2.111308     11.030707
  H       0.322949     -0.991915      9.026147
  H      -0.855164     -2.306338      7.308407
  N      -4.499988     -2.865603      4.837584
  N      -4.852579     -1.823747      5.513708
  H      -4.481009     -0.908917      5.262973
  H      -5.484181     -1.927558      6.307765
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.746413305256
  N      -3.281777     -3.484729      2.347583
  C      -2.890901     -4.429794      1.281432
  C      -2.497259     -5.782442      1.855176
  N      -3.489219     -6.197032      2.884315
  C      -4.763952     -6.687438      2.291638
  C      -5.909016     -6.461179      3.264003
  N      -5.827216     -5.096259      3.809375
  Mo     -4.033782     -4.323613      3.999300
  N      -2.937808     -5.195793      5.387430
  C      -2.149357     -6.362403      4.938835
  C      -2.927938     -7.135346      3.888772
  H      -1.943404     -7.041667      5.779470
  H      -1.167486     -6.047684      4.541574
  H      -3.775503     -7.648528      4.363485
  H      -2.300125     -7.898419      3.399184
  H      -6.855928     -6.599440      2.718104
  H      -5.896212     -7.213258      4.074190
  H      -4.945052     -6.110993      1.374927
  H      -4.678120     -7.751027      2.013042
  H      -2.059997     -4.038424      0.682983
  H      -3.734112     -4.545827      0.579233
  H      -1.520910     -5.704860      2.355034
  H      -2.421408     -6.554301      1.068732
  C      -0.094457     -2.626675      3.588411
  N      -1.551573     -2.485555      3.793512
  C      -2.455684     -2.270733      2.584508
  C      -1.680321     -1.733725      1.381980
  C      -2.535005     -1.393069      0.178887
  C      -3.721962     -0.655916      0.301792
  C      -4.483999     -0.331110     -0.823311
  C      -4.071587     -0.737558     -2.094140
  C      -2.891160     -1.470782     -2.230405
  C      -2.133216     -1.794614     -1.101453
  C      -7.024739     -6.285992      6.810071
  N      -6.415845     -5.089036      6.198990
  C      -6.848006     -4.726654      4.822569
  C      -8.249392     -5.212448      4.451280
  C      -9.378035     -4.580598      5.243081
  C     -10.701302     -4.886417      4.880099
  C     -11.780354     -4.320588      5.558196
  C     -11.555266     -3.434438      6.617868
  C     -10.244755     -3.130238      6.993817
  C      -9.162893     -3.698728      6.313041
  C      -3.782444     -5.078359      8.495117
  N      -3.421867     -4.054553      7.515793
  C      -2.382555     -4.398736      6.566373
  C      -1.197182     -5.079202      7.258988
  C      -0.539304     -4.229301      8.325190
  C      -0.000290     -4.851460      9.459399
  C       0.658234     -4.112860     10.443125
  C       0.787229     -2.730942     10.307222
  C       0.253603     -2.099318      9.181737
  C      -0.403619     -2.841301      8.200161
  H       0.198094     -3.396313      2.847434
  H       0.345679     -2.899243      4.561854
  H       0.353618     -1.667945      3.288622
  H      -1.840652     -3.446511      4.012389
  H      -3.180808     -1.510145      2.911963
  H      -0.893335     -2.438055      1.079916
  H      -1.152883     -0.830367      1.734730
  H      -4.057443     -0.325032      1.286348
  H      -5.403455      0.245570     -0.707965
  H      -4.665734     -0.481234     -2.973477
  H      -2.557234     -1.791118     -3.218114
  H      -1.208550     -2.367396     -1.215140
  H      -6.606616     -6.400319      7.821708
  H      -8.109974     -6.152173      6.917801
  H      -6.843187     -7.225936      6.256351
  H      -5.408079     -5.284383      6.128059
  H      -6.887287     -3.626035      4.765608
  H      -8.403272     -4.954351      3.388703
  H      -8.323919     -6.310652      4.512520
  H     -10.886947     -5.573454      4.048960
  H     -12.801215     -4.570661      5.258308
  H     -12.398429     -2.990064      7.149498
  H     -10.059247     -2.449506      7.828013
  H      -8.141739     -3.492158      6.648418
  H      -2.989787     -5.182601      9.247938
  H      -3.991466     -6.075039      8.059781
  H      -4.694578     -4.742870      9.005428
  H      -4.269637     -3.833770      6.998696
  H      -2.013505     -3.452992      6.143055
  H      -0.437537     -5.324129      6.503228
  H      -1.510675     -6.032447      7.706148
  H      -0.102921     -5.932659      9.574723
  H       1.067611     -4.618721     11.319130
  H       1.298023     -2.149314     11.074901
  H       0.346805     -1.019156      9.067963
  H      -0.814573     -2.323012      7.332072
  N      -4.453521     -2.836109      4.878231
  N      -4.761740     -1.763391      5.530072
  H      -4.357690     -0.870862      5.251262
  H      -5.387800     -1.819851      6.333423
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.753844674507
  N      -3.239008     -3.476635      2.376061
  C      -2.871693     -4.414319      1.299086
  C      -2.493343     -5.768876      1.867457
  N      -3.489423     -6.167564      2.894193
  C      -4.764784     -6.648362      2.300304
  C      -5.902572     -6.427769      3.279239
  N      -5.813633     -5.070994      3.840451
  Mo     -4.023836     -4.286344      4.026596
  N      -2.907287     -5.168440      5.383351
  C      -2.136877     -6.344852      4.936463
  C      -2.933725     -7.111531      3.895292
  H      -1.933790     -7.022256      5.779423
  H      -1.154379     -6.043591      4.530269
  H      -3.782793     -7.614985      4.377554
  H      -2.317594     -7.881528      3.402040
  H      -6.853325     -6.558435      2.738265
  H      -5.886196     -7.188150      4.081887
  H      -4.945592     -6.065647      1.387561
  H      -4.684779     -7.710621      2.014576
  H      -2.039307     -4.032069      0.697676
  H      -3.720139     -4.513947      0.601134
  H      -1.516203     -5.701269      2.366617
  H      -2.425761     -6.542143      1.081508
  C      -0.034896     -2.510569      3.559140
  N      -1.491954     -2.421268      3.773428
  C      -2.418309     -2.252042      2.581897
  C      -1.685771     -1.729620      1.345212
  C      -2.569636     -1.426802      0.155134
  C      -3.759535     -0.697761      0.287573
  C      -4.546255     -0.405566     -0.827784
  C      -4.157192     -0.839571     -2.098189
  C      -2.974947     -1.566565     -2.243714
  C      -2.191737     -1.856666     -1.124608
  C      -7.087695     -6.339735      6.785221
  N      -6.455600     -5.134760      6.224230
  C      -6.844863     -4.722813      4.853409
  C      -8.241696     -5.189880      4.445968
  C      -9.380241     -4.565991      5.228231
  C     -10.692119     -4.860432      4.843061
  C     -11.777602     -4.301849      5.514449
  C     -11.570250     -3.431719      6.586320
  C     -10.271693     -3.136863      6.981979
  C      -9.183076     -3.700938      6.310876
  C      -3.795360     -5.142939      8.463672
  N      -3.405355     -4.071820      7.535077
  C      -2.363120     -4.386605      6.579627
  C      -1.175682     -5.077755      7.259139
  C      -0.521537     -4.244375      8.343706
  C      -0.006475     -4.882930      9.483160
  C       0.643458     -4.158125     10.487804
  C       0.789129     -2.773507     10.366872
  C       0.283157     -2.125572      9.233457
  C      -0.365949     -2.853822      8.230817
  H       0.279636     -3.288138      2.837390
  H       0.413232     -2.743601      4.538616
  H       0.379001     -1.546781      3.234888
  H      -1.733354     -3.379987      4.042902
  H      -3.149883     -1.493943      2.899245
  H      -0.893698     -2.427497      1.040863
  H      -1.164725     -0.810985      1.664574
  H      -4.075676     -0.345202      1.272221
  H      -5.466781      0.166823     -0.705715
  H      -4.770732     -0.609050     -2.969761
  H      -2.659394     -1.908609     -3.231404
  H      -1.265497     -2.424421     -1.244991
  H      -6.700750     -6.475764      7.803430
  H      -8.171872     -6.202963      6.863801
  H      -6.894018     -7.268461      6.217005
  H      -5.451512     -5.327467      6.208465
  H      -6.875407     -3.621301      4.827930
  H      -8.373733     -4.912134      3.387840
  H      -8.319294     -6.286865      4.484775
  H     -10.863602     -5.534680      4.002472
  H     -12.788992     -4.544826      5.199554
  H     -12.418550     -2.991977      7.111487
  H     -10.100221     -2.467619      7.824334
  H      -8.171907     -3.502381      6.659662
  H      -3.012020     -5.301146      9.222954
  H      -4.018848     -6.118739      7.973455
  H      -4.706557     -4.819344      8.984470
  H      -4.242883     -3.791204      7.021857
  H      -1.996863     -3.431468      6.172793
  H      -0.414367     -5.308070      6.499034
  H      -1.490666     -6.041214      7.687293
  H      -0.123696     -5.965995      9.587729
  H       1.032080     -4.676541     11.368814
  H       1.292708     -2.202743     11.151708
  H       0.392080     -1.043034      9.130125
  H      -0.751218     -2.324729      7.352666
  N      -4.411916     -2.790352      4.906205
  N      -4.684043     -1.696096      5.538558
  H      -4.252288     -0.823486      5.243301
  H      -5.304763     -1.714580      6.345559
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.756727240254
  N      -3.210140     -3.468653      2.392589
  C      -2.863694     -4.399728      1.308319
  C      -2.494493     -5.753790      1.872707
  N      -3.492099     -6.141262      2.896342
  C      -4.768413     -6.609233      2.302606
  C      -5.897776     -6.393067      3.288590
  N      -5.800863     -5.044593      3.860110
  Mo     -4.012359     -4.260193      4.040951
  N      -2.884661     -5.148830      5.373276
  C      -2.127231     -6.328194      4.924311
  C      -2.941687     -7.089393      3.893187
  H      -1.922189     -7.004606      5.767585
  H      -1.146527     -6.034688      4.507722
  H      -3.791645     -7.583675      4.383219
  H      -2.336825     -7.865683      3.395809
  H      -6.852652     -6.516591      2.753131
  H      -5.877925     -7.159998      4.085160
  H      -4.948896     -6.019147      1.394874
  H      -4.695483     -7.669651      2.008705
  H      -2.031736     -4.024528      0.702384
  H      -3.717731     -4.487619      0.615831
  H      -1.516989     -5.692665      2.371434
  H      -2.432591     -6.527847      1.086968
  C       0.005572     -2.444023      3.533006
  N      -1.449566     -2.385561      3.755835
  C      -2.390959     -2.241329      2.578497
  C      -1.686785     -1.730893      1.319018
  C      -2.589999     -1.455427      0.136961
  C      -3.780248     -0.729126      0.274098
  C      -4.584808     -0.463461     -0.835812
  C      -4.214705     -0.923952     -2.105280
  C      -3.033038     -1.649711     -2.255268
  C      -2.231388     -1.912185     -1.141677
  C      -7.119476     -6.364070      6.766866
  N      -6.469655     -5.156143      6.238607
  C      -6.833428     -4.709399      4.875125
  C      -8.227637     -5.165446      4.448804
  C      -9.372566     -4.546105      5.224346
  C     -10.672462     -4.854690      4.845903
  C     -11.761392     -4.305947      5.517465
  C     -11.569934     -3.427776      6.578444
  C     -10.284164     -3.115741      6.963959
  C      -9.191436     -3.673888      6.296768
  C      -3.797702     -5.229148      8.433773
  N      -3.397760     -4.103437      7.552762
  C      -2.353585     -4.377134      6.582402
  C      -1.154707     -5.066694      7.242986
  C      -0.517582     -4.247214      8.354727
  C      -0.011825     -4.906139      9.491136
  C       0.617245     -4.192783     10.524701
  C       0.751823     -2.798992     10.435731
  C       0.257822     -2.130687      9.303652
  C      -0.370641     -2.847572      8.271805
  H       0.332019     -3.224845      2.821712
  H       0.458429     -2.654271      4.515002
  H       0.399056     -1.478360      3.194572
  H      -1.661151     -3.340044      4.054944
  H      -3.124580     -1.484249      2.891203
  H      -0.892413     -2.425864      1.013884
  H      -1.169225     -0.802216      1.614778
  H      -4.081214     -0.356286      1.258208
  H      -5.504776      0.108192     -0.710652
  H      -4.842515     -0.714809     -2.972552
  H      -2.732641     -2.012965     -3.242470
  H      -1.305925     -2.479557     -1.265348
  H      -6.749627     -6.518060      7.786371
  H      -8.201174     -6.220466      6.831073
  H      -6.924469     -7.285022      6.187302
  H      -5.471799     -5.352419      6.255543
  H      -6.857527     -3.607756      4.870682
  H      -8.348551     -4.880177      3.393372
  H      -8.304516     -6.261120      4.477968
  H     -10.831327     -5.535742      4.014584
  H     -12.762485     -4.563069      5.211357
  H     -12.421188     -2.994489      7.102275
  H     -10.125359     -2.438602      7.795808
  H      -8.190969     -3.461901      6.635858
  H      -3.016870     -5.435118      9.194154
  H      -4.027430     -6.186557      7.886546
  H      -4.707042     -4.926356      8.974523
  H      -4.229320     -3.775290      7.045716
  H      -2.002940     -3.407954      6.191293
  H      -0.388776     -5.265222      6.473264
  H      -1.455689     -6.049869      7.646533
  H      -0.122223     -5.996062      9.571745
  H       0.997081     -4.726941     11.403808
  H       1.238179     -2.236881     11.244127
  H       0.359807     -1.040484      9.224596
  H      -0.744858     -2.303261      7.392967
  N      -4.375646     -2.759042      4.922269
  N      -4.623111     -1.652390      5.542572
  H      -4.170366     -0.794545      5.239892
  H      -5.237111     -1.647386      6.353650
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.759088563141
  N      -3.182729     -3.483352      2.430958
  C      -2.850119     -4.404762      1.339100
  C      -2.495200     -5.761244      1.896615
  N      -3.501923     -6.140571      2.909060
  C      -4.776274     -6.589351      2.305288
  C      -5.902632     -6.378549      3.291683
  N      -5.797048     -5.041370      3.878610
  Mo     -4.008761     -4.266693      4.066911
  N      -2.882455     -5.164565      5.382437
  C      -2.138594     -6.347228      4.931001
  C      -2.967213     -7.097074      3.903800
  H      -1.935632     -7.025894      5.772798
  H      -1.157911     -6.062873      4.508221
  H      -3.822871     -7.579100      4.395721
  H      -2.374175     -7.881521      3.404699
  H      -6.857966     -6.489897      2.755219
  H      -5.886867     -7.154796      4.078756
  H      -4.949104     -5.987110      1.404883
  H      -4.711163     -7.646406      1.998195
  H      -2.014145     -4.035624      0.736056
  H      -3.704614     -4.477803      0.646176
  H      -1.520993     -5.709465      2.401878
  H      -2.433728     -6.532980      1.108401
  C       0.034422     -2.434434      3.546098
  N      -1.418179     -2.396969      3.777557
  C      -2.365547     -2.258362      2.613798
  C      -1.678667     -1.748061      1.346567
  C      -2.593226     -1.473473      0.178294
  C      -3.781688     -0.748633      0.329801
  C      -4.595296     -0.481584     -0.767733
  C      -4.236778     -0.940498     -2.038935
  C      -3.057710     -1.665961     -2.203141
  C      -2.246987     -1.929664     -1.102032
  C      -7.173193     -6.414444      6.737927
  N      -6.499411     -5.203483      6.247392
  C      -6.833104     -4.713315      4.891069
  C      -8.229437     -5.138015      4.432805
  C      -9.383438     -4.519440      5.197211
  C     -10.681381     -4.801466      4.778924
  C     -11.779322     -4.253133      5.437302
  C     -11.598794     -3.401197      6.524873
  C     -10.315209     -3.114578      6.949517
  C      -9.213912     -3.672465      6.295162
  C      -3.760398     -5.321651      8.450578
  N      -3.397043     -4.163603      7.589858
  C      -2.359553     -4.392867      6.591477
  C      -1.128025     -5.050234      7.216498
  C      -0.498529     -4.212131      8.307870
  C       0.032812     -4.845532      9.437704
  C       0.654497     -4.110868     10.450412
  C       0.756208     -2.721252     10.346262
  C       0.237916     -2.078267      9.219427
  C      -0.383347     -2.816280      8.208734
  H       0.369007     -3.208945      2.834245
  H       0.488939     -2.639482      4.524904
  H       0.414824     -1.466668      3.207992
  H      -1.611113     -3.345600      4.090216
  H      -3.100055     -1.503196      2.927871
  H      -0.884830     -2.439112      1.032315
  H      -1.161350     -0.820428      1.635857
  H      -4.072766     -0.376732      1.315544
  H      -5.513283      0.089680     -0.631666
  H      -4.871469     -0.730259     -2.896371
  H      -2.766521     -2.028273     -3.191950
  H      -1.323333     -2.496650     -1.236453
  H      -6.819398     -6.595139      7.757634
  H      -8.252600     -6.258836      6.790415
  H      -6.982999     -7.325004      6.141748
  H      -5.506548     -5.406754      6.291300
  H      -6.837959     -3.611887      4.912395
  H      -8.326893     -4.831275      3.380403
  H      -8.321165     -6.233178      4.439841
  H     -10.831547     -5.462182      3.927042
  H     -12.778851     -4.490094      5.100172
  H     -12.456846     -2.968242      7.038831
  H     -10.164762     -2.457421      7.802134
  H      -8.216486     -3.479639      6.663150
  H      -2.969524     -5.531796      9.192950
  H      -3.969818     -6.269138      7.879348
  H      -4.668054     -5.054404      9.020476
  H      -4.235295     -3.821385      7.105812
  H      -2.046869     -3.410715      6.203348
  H      -0.372924     -5.228224      6.427818
  H      -1.389273     -6.038048      7.624855
  H      -0.052195     -5.932222      9.530392
  H       1.054057     -4.625164     11.325342
  H       1.236387     -2.142908     11.138498
  H       0.315137     -0.991722      9.128002
  H      -0.775058     -2.292874      7.331519
  N      -4.358027     -2.765406      4.953462
  N      -4.588813     -1.652791      5.566968
  H      -4.100206     -0.812767      5.281114
  H      -5.206922     -1.630790      6.373059
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.761032029774
  N      -3.159103     -3.488731      2.443029
  C      -2.835841     -4.404049      1.348421
  C      -2.480336     -5.758139      1.907650
  N      -3.491355     -6.131921      2.913383
  C      -4.763290     -6.572605      2.305189
  C      -5.885343     -6.373325      3.296527
  N      -5.778247     -5.043571      3.891944
  Mo     -3.993485     -4.263328      4.074355
  N      -2.854468     -5.155651      5.376643
  C      -2.122967     -6.342787      4.927524
  C      -2.965816     -7.089370      3.909906
  H      -1.919613     -7.019418      5.771526
  H      -1.143413     -6.068007      4.495796
  H      -3.824075     -7.559579      4.408737
  H      -2.383595     -7.882457      3.411578
  H      -6.843125     -6.482253      2.763566
  H      -5.864002     -7.155910      4.077587
  H      -4.936701     -5.961387      1.411041
  H      -4.698830     -7.626868      1.987701
  H      -2.000446     -4.036437      0.743117
  H      -3.693228     -4.474095      0.658280
  H      -1.508120     -5.703974      2.417307
  H      -2.414942     -6.532302      1.121621
  C       0.060958     -2.378525      3.512258
  N      -1.391159     -2.376828      3.761343
  C      -2.355283     -2.253441      2.614309
  C      -1.698185     -1.737646      1.333324
  C      -2.639355     -1.491296      0.176996
  C      -3.842271     -0.791916      0.339870
  C      -4.688812     -0.561285     -0.748294
  C      -4.348878     -1.031134     -2.021076
  C      -3.154162     -1.729583     -2.196227
  C      -2.310643     -1.957169     -1.104557
  C      -7.194166     -6.458908      6.709502
  N      -6.503559     -5.245919      6.250026
  C      -6.814021     -4.718893      4.903707
  C      -8.213560     -5.108946      4.421056
  C      -9.370238     -4.482785      5.175211
  C     -10.669981     -4.722503      4.714170
  C     -11.771961     -4.163209      5.357423
  C     -11.593327     -3.343397      6.474187
  C     -10.307555     -3.099155      6.942142
  C      -9.203023     -3.666279      6.300548
  C      -3.722185     -5.355522      8.448171
  N      -3.380570     -4.188860      7.599296
  C      -2.344371     -4.386210      6.590134
  C      -1.097444     -5.028827      7.198064
  C      -0.486331     -4.205959      8.320783
  C       0.023445     -4.864395      9.453563
  C       0.624346     -4.146573     10.501130
  C       0.727181     -2.748221     10.429289
  C       0.232488     -2.079835      9.298653
  C      -0.368177     -2.801239      8.252861
  H       0.406382     -3.145163      2.798854
  H       0.530160     -2.572800      4.485674
  H       0.415951     -1.401383      3.168560
  H      -1.559028     -3.324590      4.092444
  H      -3.098208     -1.505928      2.929790
  H      -0.894026     -2.414422      1.012967
  H      -1.194604     -0.796730      1.607547
  H      -4.120537     -0.413821      1.326770
  H      -5.619191     -0.011194     -0.603864
  H      -5.010861     -0.851097     -2.871568
  H      -2.877629     -2.100604     -3.186501
  H      -1.376881     -2.505808     -1.247678
  H      -6.850144     -6.662946      7.726473
  H      -8.270766     -6.292928      6.757100
  H      -7.010499     -7.359987      6.098045
  H      -5.515039     -5.451489      6.314709
  H      -6.798298     -3.618432      4.948110
  H      -8.289312     -4.784822      3.371609
  H      -8.324955     -6.202514      4.410448
  H     -10.818306     -5.357966      3.839184
  H     -12.773360     -4.366282      4.985493
  H     -12.454075     -2.902500      6.977407
  H     -10.158463     -2.467347      7.818148
  H      -8.204480     -3.505370      6.700601
  H      -2.930634     -5.553628      9.180168
  H      -3.909394     -6.295970      7.874422
  H      -4.632261     -5.113938      9.025513
  H      -4.220486     -3.839632      7.132352
  H      -2.055034     -3.394723      6.208960
  H      -0.339064     -5.171320      6.400488
  H      -1.337887     -6.036855      7.581435
  H      -0.063401     -5.958069      9.521351
  H       1.006256     -4.680902     11.378329
  H       1.190460     -2.182453     11.249602
  H       0.312056     -0.985615      9.232136
  H      -0.740128     -2.258023      7.372465
  N      -4.333529     -2.762132      4.960505
  N      -4.550600     -1.640664      5.563116
  H      -4.016470     -0.824058      5.302065
  H      -5.172409     -1.601035      6.364752
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.763369558026
  N      -3.136196     -3.509209      2.457174
  C      -2.812549     -4.423695      1.365362
  C      -2.456537     -5.773862      1.934338
  N      -3.477720     -6.141080      2.929690
  C      -4.744321     -6.576934      2.310901
  C      -5.867426     -6.388824      3.301160
  N      -5.763667     -5.063091      3.902401
  Mo     -3.982546     -4.273176      4.083433
  N      -2.833748     -5.153796      5.383605
  C      -2.117483     -6.352813      4.946099
  C      -2.968505     -7.097438      3.934798
  H      -1.922172     -7.024647      5.796823
  H      -1.135370     -6.094590      4.511115
  H      -3.833040     -7.552209      4.436670
  H      -2.396451     -7.902186      3.443542
  H      -6.824675     -6.498462      2.767249
  H      -5.843346     -7.175762      4.077996
  H      -4.915133     -5.958217      1.421358
  H      -4.677103     -7.628943      1.984718
  H      -1.974650     -4.057877      0.762224
  H      -3.667996     -4.496083      0.672356
  H      -1.489395     -5.712892      2.453950
  H      -2.380800     -6.553821      1.153877
  C       0.079717     -2.330862      3.488404
  N      -1.372857     -2.366110      3.751984
  C      -2.351217     -2.258280      2.619207
  C      -1.721300     -1.731951      1.329033
  C      -2.686810     -1.491042      0.193749
  C      -3.890960     -0.801700      0.382168
  C      -4.759726     -0.572669     -0.686054
  C      -4.441236     -1.034191     -1.964108
  C      -3.245255     -1.722309     -2.164671
  C      -2.379569     -1.948493     -1.092926
  C      -7.227121     -6.505417      6.681550
  N      -6.519972     -5.292736      6.247386
  C      -6.805071     -4.739120      4.908285
  C      -8.203848     -5.105805      4.404013
  C      -9.364898     -4.463039      5.137414
  C     -10.660245     -4.708910      4.678230
  C     -11.766137     -4.140310      5.307459
  C     -11.596423     -3.301814      6.405218
  C     -10.315128     -3.048383      6.868230
  C      -9.206768     -3.627378      6.242815
  C      -3.728216     -5.345701      8.434869
  N      -3.361644     -4.184125      7.601399
  C      -2.328970     -4.386946      6.599431
  C      -1.083317     -5.030425      7.211392
  C      -0.464320     -4.210989      8.331038
  C       0.002461     -4.863606      9.486726
  C       0.607623     -4.148570     10.533549
  C       0.758965     -2.759551     10.437113
  C       0.308301     -2.097463      9.283051
  C      -0.297313     -2.815976      8.238836
  H       0.438678     -3.090274      2.773564
  H       0.564861     -2.512413      4.457528
  H       0.407205     -1.342464      3.139137
  H      -1.517872     -3.314296      4.099827
  H      -3.105439     -1.520033      2.935403
  H      -0.912852     -2.395418      0.993273
  H      -1.223965     -0.786628      1.596728
  H      -4.151549     -0.428660      1.373492
  H      -5.690382     -0.029848     -0.521848
  H      -5.120249     -0.855084     -2.799040
  H      -2.984898     -2.085951     -3.159366
  H      -1.444395     -2.488361     -1.255764
  H      -6.895765     -6.727742      7.699102
  H      -8.302974     -6.328938      6.720420
  H      -7.046521     -7.400198      6.059700
  H      -5.532948     -5.499311      6.335292
  H      -6.774694     -3.639963      4.969727
  H      -8.258970     -4.785030      3.352513
  H      -8.329374     -6.196870      4.396061
  H     -10.801252     -5.359824      3.818765
  H     -12.763723     -4.350940      4.939698
  H     -12.460169     -2.852943      6.896967
  H     -10.173222     -2.400472      7.727582
  H      -8.212690     -3.457229      6.636246
  H      -2.937436     -5.564336      9.165867
  H      -3.938233     -6.276396      7.858152
  H      -4.631497     -5.088151      9.007271
  H      -4.198667     -3.800824      7.141590
  H      -2.037897     -3.397629      6.217512
  H      -0.326803     -5.180488      6.419076
  H      -1.330449     -6.033777      7.596500
  H      -0.121807     -5.950335      9.573183
  H       0.955478     -4.678235     11.429335
  H       1.226269     -2.196056     11.256499
  H       0.426933     -1.010830      9.197121
  H      -0.632714     -2.279600      7.339207
  N      -4.320391     -2.766354      4.959558
  N      -4.526934     -1.631842      5.545521
  H      -3.940000     -0.843516      5.315146
  H      -5.150442     -1.575023      6.346100
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.765340661847
  N      -3.111256     -3.518011      2.461338
  C      -2.789664     -4.431274      1.369148
  C      -2.436802     -5.781135      1.943207
  N      -3.464500     -6.142812      2.934150
  C      -4.729863     -6.574346      2.309325
  C      -5.853517     -6.390949      3.299780
  N      -5.748177     -5.067396      3.905269
  Mo     -3.966942     -4.274711      4.083367
  N      -2.810589     -5.150147      5.381540
  C      -2.104803     -6.357650      4.951220
  C      -2.964452     -7.099732      3.944670
  H      -1.915119     -7.026864      5.805636
  H      -1.120774     -6.111590      4.513710
  H      -3.832569     -7.542382      4.450837
  H      -2.401875     -7.913513      3.456989
  H      -6.810892     -6.499016      2.765699
  H      -5.829636     -7.180797      4.073616
  H      -4.899156     -5.949737      1.423575
  H      -4.662407     -7.624512      1.976241
  H      -1.948921     -4.068018      0.768018
  H      -3.643648     -4.501892      0.674199
  H      -1.472632     -5.717558      2.467893
  H      -2.356482     -6.564481      1.166390
  C       0.101182     -2.297315      3.457425
  N      -1.349410     -2.358427      3.736512
  C      -2.339809     -2.256646      2.617149
  C      -1.730517     -1.723542      1.318905
  C      -2.716261     -1.493429      0.197769
  C      -3.908667     -0.790532      0.401321
  C      -4.797879     -0.575157     -0.655021
  C      -4.513838     -1.066811     -1.935965
  C      -3.329797     -1.768288     -2.151467
  C      -2.442000     -1.978230     -1.091590
  C      -7.252237     -6.530421      6.650028
  N      -6.526344     -5.320505      6.238052
  C      -6.791163     -4.740762      4.908018
  C      -8.191506     -5.077970      4.386046
  C      -9.349018     -4.433991      5.120955
  C     -10.644524     -4.673499      4.659390
  C     -11.747388     -4.112786      5.298144
  C     -11.574882     -3.287866      6.407993
  C     -10.293238     -3.038258      6.871287
  C      -9.188127     -3.610181      6.236402
  C      -3.754210     -5.398634      8.401319
  N      -3.360605     -4.208843      7.606066
  C      -2.322442     -4.389677      6.608775
  C      -1.072112     -5.022721      7.222677
  C      -0.465073     -4.203403      8.349136
  C      -0.032141     -4.848347      9.521707
  C       0.559977     -4.130282     10.573448
  C       0.731174     -2.746506     10.465412
  C       0.313329     -2.092348      9.295189
  C      -0.278745     -2.813707      8.246399
  H       0.466577     -3.048778      2.737445
  H       0.601857     -2.472493      4.420496
  H       0.407448     -1.300871      3.105845
  H      -1.480639     -3.306153      4.095677
  H      -3.100027     -1.525041      2.936721
  H      -0.920004     -2.378941      0.972488
  H      -1.237278     -0.772592      1.578086
  H      -4.142289     -0.393403      1.394952
  H      -5.718050     -0.020249     -0.479450
  H      -5.209513     -0.899751     -2.761781
  H      -3.096275     -2.155528     -3.148772
  H      -1.516543     -2.529300     -1.266218
  H      -6.929618     -6.773831      7.666627
  H      -8.327131     -6.339284      6.685594
  H      -7.081210     -7.418673      6.016069
  H      -5.539549     -5.530081      6.340929
  H      -6.742334     -3.643492      4.988284
  H      -8.233659     -4.741782      3.338334
  H      -8.332816     -6.167718      4.361648
  H     -10.787076     -5.315788      3.792155
  H     -12.744914     -4.320305      4.930311
  H     -12.435997     -2.846317      6.908467
  H     -10.149457     -2.400322      7.739482
  H      -8.193968     -3.443476      6.630113
  H      -2.968041     -5.658155      9.139134
  H      -3.982879     -6.314133      7.788297
  H      -4.653793     -5.140873      8.974488
  H      -4.186981     -3.788706      7.145439
  H      -2.042765     -3.391856      6.237232
  H      -0.312271     -5.159485      6.432159
  H      -1.310490     -6.031325      7.600959
  H      -0.171248     -5.931272      9.616531
  H       0.882750     -4.653533     11.482012
  H       1.188636     -2.180887     11.288245
  H       0.447761     -1.009987      9.200419
  H      -0.588774     -2.284557      7.334229
  N      -4.296251     -2.764143      4.957180
  N      -4.488765     -1.618837      5.532230
  H      -3.843802     -0.865116      5.342703
  H      -5.109508     -1.551115      6.336213
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.767105977430
  N      -3.088418     -3.536481      2.461948
  C      -2.769535     -4.449945      1.369636
  C      -2.424107     -5.800198      1.948884
  N      -3.457706     -6.153984      2.937746
  C      -4.723087     -6.581883      2.308473
  C      -5.847578     -6.398296      3.297804
  N      -5.738005     -5.075799      3.905191
  Mo     -3.954987     -4.283830      4.080533
  N      -2.793478     -5.154127      5.378548
  C      -2.096568     -6.369441      4.956020
  C      -2.964892     -7.110235      3.954594
  H      -1.911167     -7.035619      5.814057
  H      -1.111046     -6.134366      4.515750
  H      -3.835896     -7.540899      4.466017
  H      -2.411289     -7.932857      3.471049
  H      -6.804847     -6.504061      2.762992
  H      -5.826434     -7.189307      4.070295
  H      -4.889986     -5.953507      1.424787
  H      -4.657102     -7.631058      1.971346
  H      -1.924643     -4.091610      0.771205
  H      -3.621313     -4.517128      0.671935
  H      -1.462244     -5.736356      2.477081
  H      -2.342214     -6.587067      1.175745
  C       0.120371     -2.285274      3.424112
  N      -1.326331     -2.365469      3.718456
  C      -2.327228     -2.267555      2.612004
  C      -1.736022     -1.727651      1.307290
  C      -2.738749     -1.497520      0.202798
  C      -3.921196     -0.785104      0.425439
  C      -4.823034     -0.564729     -0.615522
  C      -4.562389     -1.061238     -1.899745
  C      -3.388981     -1.772619     -2.134296
  C      -2.488415     -1.987433     -1.089846
  C      -7.280409     -6.550692      6.620388
  N      -6.536044     -5.345777      6.226808
  C      -6.781907     -4.744274      4.905071
  C      -8.183507     -5.054863      4.370115
  C      -9.335853     -4.405608      5.106165
  C     -10.631024     -4.652233      4.659310
  C     -11.728918     -4.096320      5.308640
  C     -11.552360     -3.267394      6.413193
  C     -10.271159     -3.007758      6.859234
  C      -9.170933     -3.577033      6.215439
  C      -3.745960     -5.448642      8.390121
  N      -3.364598     -4.245715      7.611264
  C      -2.322490     -4.395405      6.612564
  C      -1.057759     -5.005303      7.218779
  C      -0.471031     -4.184419      8.355382
  C      -0.056379     -4.826119      9.535698
  C       0.515092     -4.103885     10.596274
  C       0.681895     -2.719140     10.490290
  C       0.280899     -2.068099      9.313098
  C      -0.289310     -2.793696      8.255259
  H       0.488411     -3.030621      2.699054
  H       0.635081     -2.455136      4.381109
  H       0.409280     -1.283984      3.070198
  H      -1.447125     -3.310518      4.088282
  H      -3.090583     -1.540984      2.935830
  H      -0.926421     -2.376579      0.947453
  H      -1.243561     -0.775265      1.562291
  H      -4.134977     -0.381693      1.421718
  H      -5.734080     -0.001036     -0.425222
  H      -5.266818     -0.889172     -2.713482
  H      -3.173144     -2.162707     -3.134427
  H      -1.570126     -2.544624     -1.279383
  H      -6.965432     -6.813113      7.635609
  H      -8.353790     -6.343890      6.654255
  H      -7.120159     -7.433700      5.975985
  H      -5.550024     -5.559946      6.342930
  H      -6.715816     -3.649234      5.001026
  H      -8.215056     -4.709747      3.324983
  H      -8.339356     -6.142735      4.335893
  H     -10.776205     -5.299315      3.797665
  H     -12.725804     -4.311826      4.954734
  H     -12.409504     -2.830012      6.922338
  H     -10.124545     -2.365595      7.721962
  H      -8.177595     -3.402392      6.595417
  H      -2.959600     -5.705973      9.124365
  H      -3.959931     -6.358010      7.766333
  H      -4.648230     -5.211277      8.967310
  H      -4.186779     -3.825505      7.158764
  H      -2.067623     -3.387639      6.248493
  H      -0.296315     -5.114896      6.423278
  H      -1.271534     -6.024836      7.586444
  H      -0.191772     -5.910014      9.628397
  H       0.825430     -4.624392     11.510163
  H       1.123018     -2.150306     11.319971
  H       0.411897     -0.984789      9.220292
  H      -0.587497     -2.267372      7.338150
  N      -4.272977     -2.767366      4.952184
  N      -4.449194     -1.611488      5.516206
  H      -3.748983     -0.896580      5.367958
  H      -5.062126     -1.536476      6.328324
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.768921749524
  N      -3.064673     -3.547925      2.472440
  C      -2.742643     -4.460251      1.380786
  C      -2.406676     -5.811919      1.964321
  N      -3.449430     -6.158763      2.946981
  C      -4.712339     -6.582047      2.308505
  C      -5.840730     -6.400939      3.293668
  N      -5.729070     -5.081522      3.906916
  Mo     -3.945681     -4.288217      4.083708
  N      -2.780001     -5.153093      5.382263
  C      -2.095290     -6.378379      4.969747
  C      -2.969083     -7.115720      3.970385
  H      -1.918513     -7.041424      5.832077
  H      -1.106275     -6.157267      4.530238
  H      -3.845253     -7.532969      4.483475
  H      -2.424489     -7.947692      3.492486
  H      -6.796224     -6.502895      2.755317
  H      -5.824511     -7.195103      4.062562
  H      -4.874283     -5.947798      1.428277
  H      -4.645971     -7.629255      1.964904
  H      -1.891120     -4.105281      0.789748
  H      -3.588719     -4.523644      0.676457
  H      -1.449039     -5.748592      2.499225
  H      -2.320755     -6.601301      1.194450
  C       0.135051     -2.259673      3.404257
  N      -1.306876     -2.362617      3.712345
  C      -2.317913     -2.270079      2.618837
  C      -1.745730     -1.720456      1.309586
  C      -2.766245     -1.503230      0.217237
  C      -3.955626     -0.803702      0.452623
  C      -4.876065     -0.596089     -0.576530
  C      -4.626046     -1.089852     -1.861201
  C      -3.445079     -1.786960     -2.108561
  C      -2.527187     -1.991155     -1.075940
  C      -7.315045     -6.577356      6.583414
  N      -6.553451     -5.376153      6.214798
  C      -6.776149     -4.749188      4.903083
  C      -8.176761     -5.030600      4.349386
  C      -9.326759     -4.377707      5.084284
  C     -10.622022     -4.621575      4.637822
  C     -11.718776     -4.065606      5.288586
  C     -11.541364     -3.238857      6.394118
  C     -10.259711     -2.980934      6.839180
  C      -9.160755     -3.551378      6.194515
  C      -3.740426     -5.487774      8.376776
  N      -3.358133     -4.269527      7.622197
  C      -2.318826     -4.398421      6.619895
  C      -1.040647     -4.993464      7.214750
  C      -0.461519     -4.173045      8.354272
  C      -0.067379     -4.810537      9.543243
  C       0.493652     -4.085924     10.606695
  C       0.668940     -2.703043     10.495624
  C       0.287457     -2.056178      9.310165
  C      -0.271112     -2.784330      8.249196
  H       0.508050     -2.997270      2.673433
  H       0.663037     -2.423580      4.354836
  H       0.404046     -1.253284      3.050172
  H      -1.414916     -3.305211      4.092179
  H      -3.087087     -1.551373      2.946799
  H      -0.929541     -2.356997      0.940631
  H      -1.264497     -0.760696      1.560876
  H      -4.161116     -0.401510      1.449196
  H      -5.793175     -0.043355     -0.376247
  H      -5.344379     -0.926730     -2.665815
  H      -3.236923     -2.173528     -3.109214
  H      -1.603012     -2.536725     -1.275591
  H      -7.008740     -6.862074      7.595862
  H      -8.386442     -6.356485      6.615615
  H      -7.163777     -7.451767      5.924834
  H      -5.569042     -5.593051      6.346637
  H      -6.693044     -3.657444      5.019182
  H      -8.192603     -4.672797      3.308074
  H      -8.348284     -6.115789      4.300304
  H     -10.767516     -5.267432      3.775662
  H     -12.715825     -4.279608      4.935451
  H     -12.397595     -2.801563      6.904698
  H     -10.112656     -2.339924      7.702045
  H      -8.167344     -3.377420      6.573385
  H      -2.949070     -5.765985      9.104108
  H      -3.962608     -6.385255      7.732850
  H      -4.637672     -5.256119      8.964160
  H      -4.178484     -3.828869      7.181071
  H      -2.083382     -3.383914      6.262241
  H      -0.283790     -5.084941      6.412951
  H      -1.234855     -6.019052      7.575516
  H      -0.209208     -5.893114      9.639435
  H       0.789410     -4.602830     11.526919
  H       1.101852     -2.132504     11.327445
  H       0.425284     -0.974226      9.213733
  H      -0.554957     -2.262128      7.325489
  N      -4.255287     -2.769474      4.953757
  N      -4.415929     -1.604878      5.508713
  H      -3.660003     -0.937701      5.412424
  H      -5.017482     -1.531748      6.330868
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.770827421199
  N      -3.036595     -3.562636      2.483622
  C      -2.710042     -4.474509      1.393782
  C      -2.386082     -5.827471      1.983250
  N      -3.440027     -6.165174      2.958069
  C      -4.699337     -6.582882      2.307928
  C      -5.833213     -6.403561      3.286671
  N      -5.719192     -5.088036      3.906945
  Mo     -3.935449     -4.293498      4.085940
  N      -2.766244     -5.151240      5.386551
  C      -2.096981     -6.388977      4.987741
  C      -2.975632     -7.122128      3.989802
  H      -1.932468     -7.047825      5.855766
  H      -1.103124     -6.185399      4.551097
  H      -3.858572     -7.523241      4.503597
  H      -2.441164     -7.965025      3.519690
  H      -6.786112     -6.500564      2.743119
  H      -5.823985     -7.201272      4.051513
  H      -4.854017     -5.942078      1.431235
  H      -4.632548     -7.627920      1.957559
  H      -1.850134     -4.123861      0.812040
  H      -3.548935     -4.533777      0.680932
  H      -1.433441     -5.765163      2.526366
  H      -2.295941     -6.620083      1.217435
  C       0.152694     -2.232912      3.382298
  N      -1.282973     -2.360547      3.704127
  C      -2.304996     -2.275853      2.624617
  C      -1.755778     -1.719236      1.307527
  C      -2.797011     -1.507531      0.235214
  C      -3.968210     -0.786554      0.489616
  C      -4.906327     -0.581865     -0.521927
  C      -4.694503     -1.102545     -1.807413
  C      -3.532873     -1.822125     -2.073649
  C      -2.595763     -2.021249     -1.058635
  C      -7.352227     -6.609901      6.537762
  N      -6.573950     -5.412370      6.198825
  C      -6.770338     -4.756768      4.899533
  C      -8.168073     -5.007201      4.324753
  C      -9.317317     -4.355429      5.060575
  C     -10.612102     -4.597599      4.612265
  C     -11.709486     -4.044686      5.264590
  C     -11.533554     -3.222724      6.373990
  C     -10.252006     -2.965891      6.820861
  C      -9.152613     -3.533889      6.174675
  C      -3.733658     -5.513768      8.364168
  N      -3.351483     -4.289242      7.629541
  C      -2.314551     -4.400562      6.626701
  C      -1.023869     -4.980612      7.212017
  C      -0.451430     -4.160310      8.352720
  C      -0.088149     -4.790227      9.554953
  C       0.461355     -4.062242     10.620990
  C       0.655240     -2.683777     10.499308
  C       0.304376     -2.044608      9.300494
  C      -0.241931     -2.776322      8.236948
  H       0.531561     -2.963510      2.646649
  H       0.694488     -2.387620      4.326785
  H       0.399235     -1.221885      3.026507
  H      -1.376974     -3.299167      4.096362
  H      -3.079267     -1.565057      2.957226
  H      -0.941595     -2.348822      0.923242
  H      -1.277191     -0.756559      1.551820
  H      -4.143079     -0.361897      1.486398
  H      -5.807350     -0.010418     -0.307339
  H      -5.426595     -0.942041     -2.598543
  H      -3.354523     -2.229828     -3.075613
  H      -1.686094     -2.583574     -1.273256
  H      -7.054948     -6.919973      7.545551
  H      -8.420953     -6.375176      6.569456
  H      -7.209757     -7.473092      5.862016
  H      -5.592578     -5.631553      6.348430
  H      -6.670218     -3.669546      5.039307
  H      -8.166324     -4.632547      3.289338
  H      -8.354318     -6.088964      4.255300
  H     -10.756043     -5.240195      3.747254
  H     -12.706337     -4.257609      4.909965
  H     -12.390270     -2.788043      6.886319
  H     -10.106375     -2.328140      7.686411
  H      -8.159667     -3.359786      6.554598
  H      -2.939306     -5.802974      9.083758
  H      -3.959194     -6.400442      7.709841
  H      -4.628068     -5.288352      8.956913
  H      -4.170586     -3.833345      7.202086
  H      -2.097011     -3.380650      6.274680
  H      -0.272051     -5.056043      6.405639
  H      -1.200164     -6.010287      7.567028
  H      -0.244414     -5.869439      9.658940
  H       0.733939     -4.572902     11.551600
  H       1.079464     -2.110812     11.332970
  H       0.457592     -0.966271      9.195959
  H      -0.501965     -2.261647      7.302263
  N      -4.234919     -2.771087      4.952032
  N      -4.376615     -1.595014      5.494349
  H      -3.570927     -0.977197      5.444388
  H      -4.969695     -1.519431      6.323550
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.772898212568
  N      -3.005999     -3.584331      2.488776
  C      -2.671465     -4.496936      1.401808
  C      -2.358703     -5.851394      1.998135
  N      -3.422368     -6.181072      2.967508
  C      -4.679168     -6.597313      2.308101
  C      -5.819404     -6.418762      3.280874
  N      -5.703229     -5.105224      3.905613
  Mo     -3.919536     -4.306811      4.083205
  N      -2.743785     -5.153667      5.386761
  C      -2.086712     -6.402885      5.003806
  C      -2.969386     -7.135500      4.008411
  H      -1.933562     -7.055706      5.878555
  H      -1.088063     -6.214823      4.570852
  H      -3.857621     -7.521975      4.524353
  H      -2.443551     -7.988340      3.546519
  H      -6.769932     -6.512130      2.732204
  H      -5.816996     -7.218646      4.043414
  H      -4.828368     -5.951547      1.433688
  H      -4.610166     -7.640686      1.952989
  H      -1.802616     -4.149436      0.830598
  H      -3.502175     -4.553781      0.679195
  H      -1.410213     -5.789205      2.548182
  H      -2.265305     -6.647539      1.236875
  C       0.171259     -2.204368      3.347716
  N      -1.256962     -2.360323      3.686873
  C      -2.294157     -2.285189      2.623134
  C      -1.772125     -1.715898      1.298991
  C      -2.838003     -1.513566      0.249578
  C      -4.007118     -0.796919      0.527929
  C      -4.968342     -0.597174     -0.461565
  C      -4.781172     -1.116335     -1.748482
  C      -3.621720     -1.831118     -2.038725
  C      -2.662368     -2.027039     -1.045495
  C      -7.384435     -6.645811      6.489607
  N      -6.587297     -5.454144      6.180551
  C      -6.756517     -4.769714      4.894991
  C      -8.153200     -4.977749      4.302672
  C      -9.293749     -4.317294      5.042958
  C     -10.593653     -4.548334      4.599591
  C     -11.684470     -3.987321      5.256237
  C     -11.497042     -3.169022      6.366050
  C     -10.209958     -2.922763      6.807978
  C      -9.117583     -3.498596      6.156810
  C      -3.732256     -5.581199      8.336552
  N      -3.351385     -4.333403      7.637067
  C      -2.311391     -4.407758      6.634196
  C      -1.005129     -4.961714      7.210950
  C      -0.453611     -4.140135      8.359749
  C      -0.127080     -4.761935      9.575680
  C       0.398275     -4.028233     10.649327
  C       0.603943     -2.652545     10.521529
  C       0.289211     -2.021587      9.309172
  C      -0.232468     -2.759051      8.238250
  H       0.555093     -2.926636      2.605514
  H       0.731667     -2.348414      4.284035
  H       0.391070     -1.187281      2.989392
  H      -1.335836     -3.296093      4.091842
  H      -3.075197     -1.585940      2.963771
  H      -0.956339     -2.331888      0.897030
  H      -1.302767     -0.747507      1.539072
  H      -4.162248     -0.371715      1.525481
  H      -5.867305     -0.029151     -0.228332
  H      -5.530179     -0.958014     -2.522773
  H      -3.461874     -2.236112     -3.042329
  H      -1.753779     -2.584004     -1.279206
  H      -7.096225     -6.983676      7.491596
  H      -8.450059     -6.394433      6.522802
  H      -7.253685     -7.496711      5.795524
  H      -5.608746     -5.676442      6.346542
  H      -6.632686     -3.688293      5.058205
  H      -8.132793     -4.585633      3.273894
  H      -8.363527     -6.053859      4.212956
  H     -10.746142     -5.188707      3.734520
  H     -12.685645     -4.191657      4.905338
  H     -12.348412     -2.728708      6.882576
  H     -10.055768     -2.287644      7.673593
  H      -8.120518     -3.331182      6.532407
  H      -2.938964     -5.886865      9.051737
  H      -3.952881     -6.452231      7.656215
  H      -4.627989     -5.376573      8.934197
  H      -4.166316     -3.862673      7.222222
  H      -2.121320     -3.377311      6.294595
  H      -0.255501     -5.006716      6.399772
  H      -1.152827     -6.000279      7.554310
  H      -0.291924     -5.839057      9.683665
  H       0.643715     -4.532121     11.590446
  H       1.010040     -2.075453     11.360776
  H       0.452924     -0.945802      9.200063
  H      -0.464422     -2.252330      7.292509
  N      -4.207487     -2.780544      4.943341
  N      -4.330670     -1.590478      5.469833
  H      -3.487108     -1.012737      5.456179
  H      -4.928382     -1.500945      6.294666
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.774655077429
  N      -2.972318     -3.591098      2.502766
  C      -2.626901     -4.502446      1.417783
  C      -2.333943     -5.861376      2.016075
  N      -3.412168     -6.181546      2.973969
  C      -4.664251     -6.588500      2.298456
  C      -5.813519     -6.410588      3.261461
  N      -5.693487     -5.103295      3.898683
  Mo     -3.908591     -4.306671      4.083739
  N      -2.733201     -5.152469      5.389440
  C      -2.094901     -6.415555      5.020554
  C      -2.979932     -7.139246      4.021423
  H      -1.960135     -7.065465      5.899978
  H      -1.089207     -6.247728      4.595958
  H      -3.877096     -7.508781      4.533650
  H      -2.464840     -8.002470      3.566803
  H      -6.759362     -6.493555      2.703739
  H      -5.823793     -7.216433      4.016922
  H      -4.801663     -5.933725      1.429199
  H      -4.595265     -7.628594      1.934389
  H      -1.745314     -4.159624      0.863654
  H      -3.445080     -4.551201      0.681187
  H      -1.392046     -5.806159      2.576873
  H      -2.237749     -6.658078      1.256548
  C       0.190204     -2.175357      3.333402
  N      -1.230102     -2.354047      3.685716
  C      -2.277080     -2.284297      2.635531
  C      -1.776032     -1.704927      1.307668
  C      -2.861040     -1.520758      0.272714
  C      -4.031379     -0.807416      0.562021
  C      -5.017179     -0.631982     -0.413300
  C      -4.852864     -1.170362     -1.696568
  C      -3.691086     -1.879742     -1.997889
  C      -2.707535     -2.052355     -1.018600
  C      -7.429948     -6.671841      6.426639
  N      -6.613843     -5.485369      6.153858
  C      -6.752387     -4.768876      4.883824
  C      -8.145587     -4.936517      4.270463
  C      -9.282490     -4.282535      5.021226
  C     -10.583254     -4.517666      4.586902
  C     -11.670378     -3.968371      5.257948
  C     -11.478880     -3.157978      6.373955
  C     -10.191205     -2.905932      6.805863
  C      -9.102604     -3.470568      6.140404
  C      -3.721647     -5.619052      8.323779
  N      -3.346498     -4.362628      7.647679
  C      -2.309846     -4.414880      6.642129
  C      -0.989828     -4.952155      7.207025
  C      -0.446468     -4.129255      8.355527
  C      -0.152381     -4.739830      9.583833
  C       0.360905     -4.000363     10.656780
  C       0.586068     -2.630415     10.515867
  C       0.303000     -2.010662      9.291308
  C      -0.206079     -2.753986      8.221180
  H       0.578103     -2.887461      2.583391
  H       0.763435     -2.313980      4.261168
  H       0.389001     -1.154617      2.977795
  H      -1.297578     -3.285287      4.100169
  H      -3.063291     -1.594913      2.983097
  H      -0.955563     -2.308672      0.895045
  H      -1.320352     -0.728567      1.543577
  H      -4.169995     -0.367876      1.556368
  H      -5.917886     -0.067787     -0.171568
  H      -5.621666     -1.031356     -2.460297
  H      -3.548798     -2.298879     -2.999142
  H      -1.798382     -2.606215     -1.261235
  H      -7.154606     -7.039766      7.422770
  H      -8.493159     -6.405418      6.458153
  H      -7.306877     -7.507357      5.712189
  H      -5.638629     -5.711384      6.338490
  H      -6.608101     -3.694772      5.075114
  H      -8.107078     -4.517882      3.252477
  H      -8.373536     -6.006568      4.149855
  H     -10.738359     -5.153738      3.718439
  H     -12.671841     -4.177263      4.915178
  H     -12.327141     -2.727898      6.902870
  H     -10.034259     -2.276491      7.676175
  H      -8.105520     -3.298189      6.509003
  H      -2.924199     -5.934675      9.028072
  H      -3.941892     -6.476900      7.630752
  H      -4.615152     -5.426741      8.929001
  H      -4.161875     -3.880868      7.250227
  H      -2.139094     -3.378025      6.312689
  H      -0.247329     -4.977965      6.389956
  H      -1.115809     -5.994527      7.543691
  H      -0.331864     -5.812539      9.701292
  H       0.582515     -4.495112     11.607405
  H       0.983414     -2.049255     11.354194
  H       0.482914     -0.939746      9.172262
  H      -0.413533     -2.257623      7.265142
  N      -4.186493     -2.779905      4.942244
  N      -4.293493     -1.581984      5.460639
  H      -3.421367     -1.047918      5.496172
  H      -4.902295     -1.484919      6.275322
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.776434133913
  N      -2.939118     -3.613760      2.509823
  C      -2.580636     -4.529067      1.431722
  C      -2.306927     -5.889760      2.039006
  N      -3.398752     -6.196906      2.987738
  C      -4.646504     -6.599438      2.298814
  C      -5.804736     -6.418725      3.251714
  N      -5.680691     -5.115033      3.896442
  Mo     -3.894894     -4.316437      4.082128
  N      -2.715888     -5.151541      5.393374
  C      -2.097140     -6.430466      5.045583
  C      -2.985237     -7.151735      4.046640
  H      -1.980397     -7.072418      5.933670
  H      -1.084695     -6.285047      4.628620
  H      -3.890465     -7.502374      4.557880
  H      -2.480729     -8.026922      3.603376
  H      -6.746268     -6.493942      2.685503
  H      -5.827108     -7.227618      4.003395
  H      -4.773280     -5.939440      1.431654
  H      -4.576676     -7.637917      1.930767
  H      -1.685854     -4.192478      0.894735
  H      -3.385285     -4.574310      0.680256
  H      -1.371206     -5.838449      2.609936
  H      -2.208554     -6.690668      1.284619
  C       0.208898     -2.151000      3.298154
  N      -1.201457     -2.353605      3.668305
  C      -2.262847     -2.296174      2.633570
  C      -1.790255     -1.709284      1.296895
  C      -2.899177     -1.531043      0.288457
  C      -4.054656     -0.804379      0.601578
  C      -5.057873     -0.624291     -0.349101
  C      -4.926624     -1.171315     -1.631110
  C      -3.781585     -1.896049     -1.956025
  C      -2.780833     -2.074121     -1.001017
  C      -7.465950     -6.701799      6.372986
  N      -6.634209     -5.521715      6.132066
  C      -6.743644     -4.778264      4.877556
  C      -8.132393     -4.903362      4.244678
  C      -9.266461     -4.252571      5.002800
  C     -10.570221     -4.481408      4.566595
  C     -11.656288     -3.933563      5.241340
  C     -11.460962     -3.132691      6.365140
  C     -10.169925     -2.887618      6.800380
  C      -9.082804     -3.449617      6.129697
  C      -3.707482     -5.658633      8.303224
  N      -3.335057     -4.389969      7.657208
  C      -2.303371     -4.418447      6.648026
  C      -0.967342     -4.932676      7.199425
  C      -0.439078     -4.110895      8.354561
  C      -0.180465     -4.716526      9.593049
  C       0.311087     -3.973636     10.673715
  C       0.548500     -2.605037     10.530620
  C       0.300097     -1.989911      9.296130
  C      -0.186294     -2.736981      8.218058
  H       0.598917     -2.856018      2.541900
  H       0.799576     -2.278502      4.216726
  H       0.383104     -1.127210      2.939693
  H      -1.255982     -3.278840      4.097785
  H      -3.053526     -1.616895      2.988950
  H      -0.974462     -2.304668      0.864527
  H      -1.339075     -0.729656      1.526304
  H      -4.165471     -0.354728      1.594375
  H      -5.944773     -0.047550     -0.089211
  H      -5.706824     -1.025817     -2.376123
  H      -3.664535     -2.320727     -2.956979
  H      -1.883002     -2.636997     -1.262657
  H      -7.201219     -7.096716      7.362002
  H      -8.526208     -6.421374      6.405526
  H      -7.350578     -7.523051      5.640137
  H      -5.662647     -5.750329      6.334540
  H      -6.577821     -3.712215      5.094046
  H      -8.072881     -4.459419      3.238307
  H      -8.379935     -5.965290      4.092844
  H     -10.727986     -5.110678      3.692171
  H     -12.660386     -4.136692      4.895773
  H     -12.308233     -2.704599      6.898010
  H     -10.010222     -2.265833      7.677341
  H      -8.083488     -3.280863      6.501003
  H      -2.902826     -5.995245      8.992960
  H      -3.936401     -6.498751      7.590711
  H      -4.595188     -5.476223      8.920640
  H      -4.151596     -3.891334      7.280029
  H      -2.155885     -3.376160      6.328015
  H      -0.231899     -4.929851      6.375908
  H      -1.064938     -5.981796      7.523957
  H      -0.369407     -5.788067      9.711598
  H       0.506574     -4.464320     11.632042
  H       0.928982     -2.021319     11.374980
  H       0.490278     -0.920025      9.175998
  H      -0.368367     -2.245090      7.254145
  N      -4.161034     -2.782863      4.932049
  N      -4.253109     -1.574480      5.436891
  H      -3.361309     -1.072506      5.508178
  H      -4.876345     -1.462033      6.238823
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.778026726413
  N      -2.906227     -3.626545      2.521769
  C      -2.530236     -4.540034      1.447051
  C      -2.273533     -5.905335      2.055756
  N      -3.378211     -6.206825      2.994053
  C      -4.621146     -6.604495      2.290359
  C      -5.790012     -6.427260      3.233388
  N      -5.664199     -5.130532      3.892803
  Mo     -3.879040     -4.326591      4.082118
  N      -2.695115     -5.157324      5.395190
  C      -2.091570     -6.447449      5.061914
  C      -2.979920     -7.162887      4.058811
  H      -1.991738     -7.086027      5.954048
  H      -1.072386     -6.318770      4.655282
  H      -3.892163     -7.500791      4.566309
  H      -2.482641     -8.045473      3.622074
  H      -6.726367     -6.491973      2.657195
  H      -5.824581     -7.243349      3.976562
  H      -4.738451     -5.935702      1.428266
  H      -4.547903     -7.639696      1.914029
  H      -1.622191     -4.204598      0.930422
  H      -3.320062     -4.579794      0.679714
  H      -1.343715     -5.860181      2.636584
  H      -2.172361     -6.705693      1.302042
  C       0.225059     -2.115194      3.272848
  N      -1.175405     -2.345273      3.660220
  C      -2.251703     -2.298147      2.641571
  C      -1.808375     -1.697771      1.299985
  C      -2.941314     -1.536749      0.314308
  C      -4.091475     -0.808030      0.644749
  C      -5.121450     -0.647199     -0.283856
  C      -5.022536     -1.215089     -1.560775
  C      -3.882552     -1.941027     -1.902987
  C      -2.854769     -2.099959     -0.969666
  C      -7.495006     -6.744933      6.310380
  N      -6.650200     -5.569096      6.107299
  C      -6.731244     -4.795146      4.871577
  C      -8.115782     -4.872260      4.222755
  C      -9.241406     -4.213245      4.987407
  C     -10.552062     -4.432679      4.560493
  C     -11.632224     -3.868358      5.233888
  C     -11.424138     -3.061289      6.347977
  C     -10.125661     -2.827279      6.775766
  C      -9.044844     -3.405064      6.105788
  C      -3.696216     -5.730589      8.281112
  N      -3.332611     -4.443619      7.669661
  C      -2.300608     -4.434251      6.659019
  C      -0.949351     -4.921454      7.199992
  C      -0.439450     -4.095691      8.357497
  C      -0.216466     -4.688080      9.607322
  C       0.253145     -3.936139     10.688973
  C       0.503698     -2.572193     10.535118
  C       0.290198     -1.970239      9.289490
  C      -0.174217     -2.726316      8.210730
  H       0.618495     -2.808881      2.507336
  H       0.833714     -2.234255      4.180862
  H       0.373040     -1.086385      2.915957
  H      -1.216436     -3.266816      4.100735
  H      -3.048471     -1.632842      3.008294
  H      -0.991754     -2.278935      0.850268
  H      -1.370447     -0.710789      1.525056
  H      -4.177921     -0.342550      1.633105
  H      -6.004057     -0.069100     -0.010704
  H      -5.824111     -1.084776     -2.289287
  H      -3.790701     -2.381537     -2.900715
  H      -1.961670     -2.664237     -1.245195
  H      -7.240620     -7.170366      7.289566
  H      -8.552633     -6.453798      6.345124
  H      -7.385275     -7.547241      5.555517
  H      -5.682344     -5.798682      6.326076
  H      -6.542638     -3.739173      5.116714
  H      -8.034347     -4.407156      3.227332
  H      -8.388653     -5.923538      4.044136
  H     -10.719785     -5.065878      3.692544
  H     -12.642300     -4.062653      4.893775
  H     -12.266750     -2.619811      6.879640
  H      -9.956155     -2.200801      7.644935
  H      -8.040026     -3.241199      6.469876
  H      -2.889982     -6.078435      8.960033
  H      -3.918140     -6.552370      7.547357
  H      -4.584600     -5.573067      8.904732
  H      -4.148563     -3.939445      7.309879
  H      -2.180057     -3.383184      6.355216
  H      -0.220543     -4.890904      6.371568
  H      -1.016768     -5.974952      7.515166
  H      -0.414249     -5.756179      9.733224
  H       0.422509     -4.416191     11.656082
  H       0.868080     -1.981864     11.379776
  H       0.491727     -0.904520      9.161345
  H      -0.330104     -2.245963      7.237759
  N      -4.138742     -2.793595      4.930797
  N      -4.222172     -1.579569      5.427013
  H      -3.321733     -1.091451      5.519654
  H      -4.861918     -1.452989      6.213344
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.779461432747
  N      -2.866029     -3.639624      2.527248
  C      -2.473806     -4.556555      1.460407
  C      -2.244729     -5.925386      2.074498
  N      -3.366036     -6.211479      2.999273
  C      -4.603679     -6.598649      2.278306
  C      -5.783942     -6.416031      3.207671
  N      -5.651016     -5.127383      3.882095
  Mo     -3.864024     -4.325531      4.075726
  N      -2.681737     -5.153736      5.393602
  C      -2.102052     -6.459833      5.080693
  C      -2.991904     -7.167519      4.073116
  H      -2.025822     -7.092265      5.979368
  H      -1.074746     -6.356337      4.687148
  H      -3.914219     -7.485815      4.574919
  H      -2.506144     -8.061362      3.646761
  H      -6.713624     -6.465080      2.619413
  H      -5.837380     -7.238301      3.942350
  H      -4.705041     -5.922793      1.419557
  H      -4.532046     -7.631632      1.896498
  H      -1.549456     -4.229196      0.967628
  H      -3.245304     -4.588641      0.674435
  H      -1.322703     -5.891053      2.667916
  H      -2.143732     -6.727751      1.323420
  C       0.249880     -2.088214      3.240775
  N      -1.139886     -2.338477      3.642838
  C      -2.228263     -2.303599      2.638993
  C      -1.811544     -1.697569      1.290794
  C      -2.964269     -1.551849      0.326110
  C      -4.110857     -0.822331      0.671515
  C      -5.160164     -0.672998     -0.236461
  C      -5.083610     -1.251775     -1.507667
  C      -3.947594     -1.978833     -1.864678
  C      -2.901186     -2.127917     -0.951381
  C      -7.535296     -6.764209      6.237244
  N      -6.673727     -5.596371      6.073651
  C      -6.721968     -4.791644      4.858792
  C      -8.100798     -4.818443      4.195753
  C      -9.220258     -4.181262      4.985913
  C     -10.533842     -4.399679      4.566189
  C     -11.607658     -3.856809      5.264393
  C     -11.390148     -3.074906      6.399119
  C     -10.088858     -2.842087      6.820715
  C      -9.014735     -3.396761      6.124127
  C      -3.710720     -5.765885      8.247094
  N      -3.336937     -4.471077      7.668951
  C      -2.302196     -4.440241      6.664454
  C      -0.942925     -4.911034      7.203798
  C      -0.445104     -4.081876      8.361965
  C      -0.273545     -4.656291      9.627751
  C       0.177094     -3.895313     10.710230
  C       0.460657     -2.540800     10.540436
  C       0.299090     -1.956891      9.278662
  C      -0.146947     -2.722013      8.199428
  H       0.645383     -2.775017      2.469469
  H       0.872275     -2.197067      4.140457
  H       0.376432     -1.058008      2.882530
  H      -1.170349     -3.251984      4.098586
  H      -3.028012     -1.647707      3.014019
  H      -0.995779     -2.268643      0.826217
  H      -1.385195     -0.704514      1.509995
  H      -4.179623     -0.347806      1.655053
  H      -6.039684     -0.094125      0.048219
  H      -5.899396     -1.128651     -2.220886
  H      -3.873031     -2.426904     -2.858544
  H      -2.011015     -2.692034     -1.238939
  H      -7.294832     -7.220920      7.206057
  H      -8.589419     -6.458938      6.272736
  H      -7.431929     -7.547078      5.461000
  H      -5.712144     -5.830772      6.311372
  H      -6.509422     -3.748029      5.134966
  H      -8.002678     -4.311092      3.222740
  H      -8.390594     -5.856353      3.967423
  H     -10.708310     -5.015527      3.683481
  H     -12.619951     -4.050222      4.929328
  H     -12.227365     -2.652276      6.951993
  H      -9.912195     -2.235937      7.707262
  H      -8.007492     -3.233848      6.485821
  H      -2.907369     -6.133492      8.917153
  H      -3.938622     -6.567624      7.497026
  H      -4.598977     -5.617632      8.870775
  H      -4.148963     -3.953571      7.323785
  H      -2.195571     -3.384239      6.373393
  H      -0.217645     -4.864522      6.375644
  H      -0.994128     -5.965836      7.513596
  H      -0.496113     -5.717088      9.765437
  H       0.306749     -4.361142     11.690243
  H       0.811226     -1.943828     11.385529
  H       0.527861     -0.899291      9.138474
  H      -0.262985     -2.257208      7.213371
  N      -4.112270     -2.786174      4.917235
  N      -4.183103     -1.566128      5.404369
  H      -3.273424     -1.098914      5.522979
  H      -4.836690     -1.426515      6.177353
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.780673986063
  N      -2.835252     -3.650193      2.538752
  C      -2.421993     -4.568214      1.478934
  C      -2.215396     -5.941845      2.094156
  N      -3.350158     -6.219511      3.007576
  C      -4.582391     -6.601411      2.271496
  C      -5.774404     -6.417356      3.187878
  N      -5.638031     -5.136628      3.878306
  Mo     -3.851363     -4.330397      4.077028
  N      -2.667044     -5.156253      5.398628
  C      -2.104961     -6.474034      5.101207
  C      -2.993104     -7.176378      4.087672
  H      -2.046664     -7.102271      6.004022
  H      -1.070869     -6.388373      4.719977
  H      -3.923138     -7.482480      4.583061
  H      -2.513282     -8.076871      3.668729
  H      -6.696928     -6.452265      2.587218
  H      -5.844743     -7.246547      3.913161
  H      -4.671735     -5.919472      1.415724
  H      -4.508769     -7.632379      1.885161
  H      -1.482767     -4.244353      1.011569
  H      -3.174295     -4.594033      0.674326
  H      -1.299897     -5.918048      2.697992
  H      -2.114280     -6.743231      1.342750
  C       0.265321     -2.059515      3.214277
  N      -1.113970     -2.328924      3.633469
  C      -2.215534     -2.305953      2.644084
  C      -1.825974     -1.691623      1.290762
  C      -2.998997     -1.561465      0.348191
  C      -4.137918     -0.826396      0.708066
  C      -5.207592     -0.690116     -0.178197
  C      -5.159290     -1.287624     -1.442054
  C      -4.031510     -2.020834     -1.813225
  C      -2.964516     -2.157074     -0.921228
  C      -7.567573     -6.794109      6.175684
  N      -6.694599     -5.631585      6.048262
  C      -6.714297     -4.801161      4.851367
  C      -8.086007     -4.781763      4.173205
  C      -9.203385     -4.147398      4.971299
  C     -10.521576     -4.363943      4.556414
  C     -11.594339     -3.815857      5.254866
  C     -11.371036     -3.032688      6.387075
  C     -10.065028     -2.803624      6.805804
  C      -8.992370     -3.361550      6.107333
  C      -3.694640     -5.816636      8.232015
  N      -3.328242     -4.510870      7.683905
  C      -2.298420     -4.452660      6.674250
  C      -0.924313     -4.900655      7.198677
  C      -0.438403     -4.068955      8.358356
  C      -0.297860     -4.633250      9.631606
  C       0.135046     -3.865232     10.714929
  C       0.431007     -2.513695     10.538483
  C       0.299743     -1.939540      9.269645
  C      -0.128352     -2.711896      8.189464
  H       0.660199     -2.738243      2.435123
  H       0.903977     -2.160476      4.103133
  H       0.370948     -1.027112      2.855955
  H      -1.135444     -3.236286      4.101913
  H      -3.018454     -1.661231      3.029993
  H      -1.011987     -2.251721      0.810135
  H      -1.411321     -0.692639      1.505220
  H      -4.184317     -0.336976      1.685543
  H      -6.080205     -0.106036      0.117258
  H      -5.990268     -1.173304     -2.139167
  H      -3.978955     -2.482857     -2.801985
  H      -2.080590     -2.725048     -1.220526
  H      -7.340295     -7.278327      7.135390
  H      -8.620110     -6.479142      6.210335
  H      -7.465860     -7.558514      5.380539
  H      -5.736118     -5.867190      6.302319
  H      -6.480837     -3.769376      5.154148
  H      -7.965609     -4.248251      3.216212
  H      -8.393989     -5.806164      3.911223
  H     -10.700500     -4.980936      3.675565
  H     -12.610380     -4.006370      4.921818
  H     -12.207204     -2.606255      6.940704
  H      -9.883758     -2.197014      7.691031
  H      -7.982039     -3.197964      6.466211
  H      -2.883867     -6.201980      8.881786
  H      -3.929976     -6.598025      7.465425
  H      -4.576994     -5.683085      8.869804
  H      -4.143411     -3.986454      7.358684
  H      -2.214326     -3.391818      6.397218
  H      -0.209178     -4.829707      6.363080
  H      -0.947809     -5.958605      7.499196
  H      -0.529235     -5.691619      9.774025
  H       0.241641     -4.323073     11.700612
  H       0.768102     -1.911395     11.384126
  H       0.538744     -0.884529      9.124675
  H      -0.222593     -2.255205      7.197835
  N      -4.096945     -2.790392      4.916954
  N      -4.162982     -1.570634      5.404512
  H      -3.250959     -1.122290      5.555582
  H      -4.830844     -1.430384      6.164565
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.781726972778
  N      -2.800408     -3.658435      2.550492
  C      -2.365098     -4.578890      1.500087
  C      -2.186231     -5.957350      2.115597
  N      -3.336039     -6.223676      3.015279
  C      -4.562188     -6.597904      2.263128
  C      -5.766037     -6.409278      3.165154
  N      -5.624774     -5.137723      3.872715
  Mo     -3.838227     -4.329324      4.077708
  N      -2.655451     -5.156169      5.403569
  C      -2.113649     -6.486268      5.121923
  C      -2.999469     -7.181915      4.101337
  H      -2.075580     -7.109979      6.028841
  H      -1.072720     -6.420378      4.754578
  H      -3.938261     -7.474882      4.588225
  H      -2.526114     -8.089296      3.690155
  H      -6.680279     -6.427235      2.551105
  H      -5.856175     -7.245298      3.880171
  H      -4.637046     -5.911165      1.409400
  H      -4.488509     -7.627455      1.873752
  H      -1.409519     -4.261130      1.061993
  H      -3.095014     -4.596494      0.674979
  H      -1.278511     -5.947994      2.731230
  H      -2.086385     -6.757377      1.363117
  C       0.285749     -2.034519      3.186837
  N      -1.082799     -2.318414      3.622828
  C      -2.196408     -2.307536      2.648105
  C      -1.834132     -1.687138      1.289529
  C      -3.026919     -1.572495      0.370200
  C      -4.159689     -0.834633      0.745195
  C      -5.251449     -0.714368     -0.117239
  C      -5.230966     -1.330079     -1.372495
  C      -4.109039     -2.065456     -1.758642
  C      -3.019950     -2.186173     -0.890062
  C      -7.601449     -6.815458      6.107549
  N      -6.717368     -5.659112      6.019219
  C      -6.706889     -4.802789      4.842002
  C      -8.069714     -4.738224      4.149747
  C      -9.186364     -4.117592      4.960742
  C     -10.507411     -4.337228      4.551213
  C     -11.579176     -3.795921      5.257425
  C     -11.351652     -3.019001      6.394339
  C     -10.042689     -2.788912      6.809737
  C      -8.971395     -3.337950      6.101822
  C      -3.693448     -5.859335      8.211501
  N      -3.324974     -4.545342      7.695038
  C      -2.297236     -4.464464      6.684868
  C      -0.912988     -4.896853      7.199986
  C      -0.434024     -4.061381      8.357816
  C      -0.331222     -4.609408      9.641083
  C       0.088581     -3.832632     10.721824
  C       0.409170     -2.488797     10.532342
  C       0.315348     -1.930716      9.253738
  C      -0.100122     -2.711898      8.176209
  H       0.678268     -2.707077      2.400970
  H       0.938743     -2.127999      4.065370
  H       0.373669     -1.001647      2.827490
  H      -1.096959     -3.217402      4.105699
  H      -3.000963     -1.672501      3.044862
  H      -1.022948     -2.237079      0.792686
  H      -1.430950     -0.682722      1.498819
  H      -4.184367     -0.331585      1.715858
  H      -6.119249     -0.128250      0.189603
  H      -6.079103     -1.227483     -2.051879
  H      -4.078179     -2.540927     -2.741361
  H      -2.140701     -2.755234     -1.201805
  H      -7.388075     -7.328365      7.055744
  H      -8.651596     -6.491031      6.141812
  H      -7.500919     -7.559254      5.292763
  H      -5.764020     -5.897321      6.291031
  H      -6.453839     -3.784274      5.172510
  H      -7.928699     -4.172336      3.214189
  H      -8.390714     -5.747287      3.847274
  H     -10.689509     -4.950050      3.666830
  H     -12.597598     -3.987345      4.926857
  H     -12.186775     -2.598633      6.954794
  H      -9.857915     -2.188105      7.699675
  H      -7.958784     -3.171495      6.458977
  H      -2.879842     -6.265601      8.842406
  H      -3.939524     -6.618554      7.429759
  H      -4.570917     -5.736950      8.858754
  H      -4.140426     -4.013789      7.386644
  H      -2.228257     -3.399505      6.422304
  H      -0.206233     -4.810241      6.360066
  H      -0.918381     -5.955528      7.494937
  H      -0.580829     -5.661761      9.793384
  H       0.166168     -4.277713     11.715466
  H       0.736692     -1.879952     11.375816
  H       0.574166     -0.882255      9.098909
  H      -0.166761     -2.268290      7.176781
  N      -4.080749     -2.786877      4.914018
  N      -4.146026     -1.563335      5.393484
  H      -3.238462     -1.094012      5.533335
  H      -4.836964     -1.396554      6.126447
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.782677874401
  N      -2.766442     -3.666988      2.559601
  C      -2.307031     -4.590052      1.520163
  C      -2.155214     -5.973147      2.134986
  N      -3.318625     -6.229473      3.021727
  C      -4.538558     -6.598787      2.254842
  C      -5.754750     -6.405004      3.141489
  N      -5.609515     -5.142412      3.865822
  Mo     -3.824418     -4.328793      4.077064
  N      -2.642935     -5.155946      5.407782
  C      -2.118339     -6.496737      5.141934
  C      -2.999436     -7.187848      4.113682
  H      -2.099632     -7.115538      6.052812
  H      -1.070853     -6.447668      4.789620
  H      -3.946198     -7.471128      4.591395
  H      -2.529218     -8.100146      3.710103
  H      -6.659836     -6.406074      2.513289
  H      -5.865164     -7.247306      3.846434
  H      -4.599670     -5.909522      1.401287
  H      -4.463919     -7.628032      1.865233
  H      -1.335385     -4.277847      1.112877
  H      -3.013416     -4.599838      0.674233
  H      -1.254680     -5.979279      2.761516
  H      -2.057671     -6.770916      1.380205
  C       0.306511     -2.007304      3.153170
  N      -1.051436     -2.304895      3.606728
  C      -2.178189     -2.309117      2.647064
  C      -1.846135     -1.683801      1.282158
  C      -3.059811     -1.584853      0.389031
  C      -4.184335     -0.842667      0.780555
  C      -5.297938     -0.736646     -0.055151
  C      -5.307448     -1.370957     -1.300356
  C      -4.193908     -2.110649     -1.702788
  C      -3.082697     -2.217202     -0.860614
  C      -7.632671     -6.838647      6.034067
  N      -6.739401     -5.688330      5.987385
  C      -6.697878     -4.806990      4.830866
  C      -8.050686     -4.693951      4.126433
  C      -9.164438     -4.085395      4.951357
  C     -10.490337     -4.303208      4.548290
  C     -11.558812     -3.763064      5.261706
  C     -11.322451     -2.991971      6.401594
  C     -10.008384     -2.766577      6.813034
  C      -8.940859     -3.311766      6.095970
  C      -3.698336     -5.909766      8.185722
  N      -3.326708     -4.584869      7.705019
  C      -2.298848     -4.476224      6.696172
  C      -0.905692     -4.890845      7.204877
  C      -0.435380     -4.049105      8.360050
  C      -0.371580     -4.577638      9.653397
  C       0.033889     -3.789700     10.730494
  C       0.379976     -2.454653     10.526510
  C       0.325190     -1.915960      9.238012
  C      -0.077160     -2.708149      8.164284
  H       0.696373     -2.676078      2.362085
  H       0.974813     -2.090639      4.021764
  H       0.376103     -0.973990      2.789849
  H      -1.058092     -3.195085      4.106115
  H      -2.984097     -1.684056      3.055543
  H      -1.039783     -2.224203      0.767659
  H      -1.453823     -0.674064      1.485092
  H      -4.185055     -0.325444      1.743202
  H      -6.158876     -0.146724      0.263931
  H      -6.172369     -1.278431     -1.959799
  H      -4.186501     -2.599921     -2.678421
  H      -2.209687     -2.788389     -1.186087
  H      -7.434561     -7.380007      6.969679
  H      -8.680639     -6.506423      6.066336
  H      -7.530266     -7.560499      5.199854
  H      -5.792356     -5.929025      6.277931
  H      -6.424672     -3.803127      5.188941
  H      -7.887445     -4.094599      3.215494
  H      -8.385853     -5.684612      3.781744
  H     -10.679414     -4.911736      3.661294
  H     -12.581437     -3.950906      4.934002
  H     -12.154742     -2.573116      6.968139
  H      -9.816321     -2.171522      7.706346
  H      -7.923974     -3.146388      6.450501
  H      -2.884871     -6.336740      8.797875
  H      -3.952438     -6.644435      7.387124
  H      -4.572500     -5.803608      8.839971
  H      -4.141466     -4.049598      7.411291
  H      -2.245806     -3.406472      6.450007
  H      -0.206427     -4.788866      6.361476
  H      -0.893492     -5.949877      7.495576
  H      -0.639921     -5.623150      9.816825
  H       0.080894     -4.219559     11.732312
  H       0.697202     -1.837389     11.366999
  H       0.604538     -0.875093      9.072070
  H      -0.115035     -2.279909      7.157020
  N      -4.067649     -2.784453      4.910908
  N      -4.130671     -1.565249      5.396815
  H      -3.223430     -1.118033      5.571707
  H      -4.829234     -1.410964      6.125971
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.783456790506
  N      -2.736367     -3.670706      2.575341
  C      -2.254138     -4.595829      1.546562
  C      -2.129573     -5.984356      2.157177
  N      -3.305771     -6.231766      3.030746
  C      -4.518959     -6.595254      2.249614
  C      -5.746687     -6.394910      3.120699
  N      -5.597749     -5.141993      3.862464
  Mo     -3.814606     -4.324419      4.082695
  N      -2.637676     -5.155908      5.417859
  C      -2.129700     -6.506412      5.164599
  C      -3.004246     -7.192004      4.126743
  H      -2.130012     -7.121243      6.078180
  H      -1.076377     -6.472291      4.827252
  H      -3.958772     -7.468190      4.593357
  H      -2.535371     -8.107600      3.729248
  H      -6.641743     -6.378133      2.478337
  H      -5.877975     -7.242924      3.815034
  H      -4.565545     -5.905028      1.395546
  H      -4.444495     -7.624717      1.860996
  H      -1.267874     -4.289426      1.169450
  H      -2.937149     -4.596022      0.681245
  H      -1.236199     -6.008760      2.793605
  H      -2.035428     -6.777845      1.397874
  C       0.327003     -1.987331      3.123040
  N      -1.020676     -2.291732      3.596818
  C      -2.159393     -2.308420      2.652778
  C      -1.854110     -1.680923      1.282497
  C      -3.086161     -1.597403      0.413208
  C      -4.203604     -0.851238      0.818334
  C      -5.337653     -0.761822      0.008042
  C      -5.374582     -1.416765     -1.225569
  C      -4.268088     -2.160075     -1.641527
  C      -3.136152     -2.249997     -0.824582
  C      -7.668203     -6.856004      5.961044
  N      -6.767136     -5.711265      5.957327
  C      -6.694307     -4.806739      4.821263
  C      -8.035266     -4.647438      4.101491
  C      -9.153015     -4.055440      4.934704
  C     -10.480228     -4.278823      4.532250
  C     -11.551336     -3.745886      5.248596
  C     -11.315705     -2.978565      6.392283
  C     -10.000325     -2.749947      6.805018
  C      -8.930503     -3.285798      6.083652
  C      -3.688260     -5.952280      8.177244
  N      -3.320154     -4.619603      7.726680
  C      -2.299784     -4.488486      6.710884
  C      -0.895490     -4.887791      7.204248
  C      -0.425803     -4.040927      8.354567
  C      -0.383980     -4.555777      9.653714
  C       0.015360     -3.759715     10.725869
  C       0.376962     -2.429930     10.510904
  C       0.343285     -1.904374      9.217105
  C      -0.053283     -2.704856      8.148096
  H       0.709364     -2.653960      2.326556
  H       1.010423     -2.063825      3.979681
  H       0.383220     -0.954967      2.755630
  H      -1.022097     -3.172068      4.112189
  H      -2.964431     -1.690828      3.073063
  H      -1.052753     -2.214473      0.753008
  H      -1.471491     -0.666446      1.478874
  H      -4.182435     -0.318548      1.771927
  H      -6.192882     -0.168529      0.337000
  H      -6.255359     -1.336396     -1.865889
  H      -4.282155     -2.664734     -2.608799
  H      -2.268637     -2.823204     -1.161563
  H      -7.489045     -7.423481      6.885987
  H      -8.715318     -6.517093      5.985468
  H      -7.558097     -7.556917      5.109927
  H      -5.826438     -5.955410      6.268135
  H      -6.404140     -3.817701      5.206260
  H      -7.847671     -4.013510      3.218334
  H      -8.379433     -5.618192      3.711481
  H     -10.668967     -4.884870      3.642386
  H     -12.575003     -3.936575      4.919772
  H     -12.149889     -2.565636      6.961290
  H      -9.808296     -2.158612      7.702096
  H      -7.912963     -3.115122      6.439226
  H      -2.867029     -6.400886      8.759823
  H      -3.958678     -6.661991      7.365030
  H      -4.551709     -5.859653      8.849836
  H      -4.139372     -4.080149      7.452944
  H      -2.261868     -3.415709      6.480093
  H      -0.208448     -4.772532      6.352476
  H      -0.865531     -5.946929      7.490621
  H      -0.664193     -5.596864      9.825799
  H       0.045161     -4.179134     11.732103
  H       0.689451     -1.806295     11.347497
  H       0.634382     -0.867809      9.042664
  H      -0.077123     -2.286117      7.136866
  N      -4.060259     -2.780379      4.916126
  N      -4.124933     -1.563185      5.404185
  H      -3.223004     -1.106233      5.580141
  H      -4.839187     -1.399709      6.115431
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.784179258389
  N      -2.705679     -3.672605      2.589434
  C      -2.197366     -4.600053      1.574274
  C      -2.100754     -5.993493      2.179207
  N      -3.289231     -6.232842      3.038960
  C      -4.494945     -6.592528      2.244556
  C      -5.734426     -6.384133      3.098802
  N      -5.583125     -5.140974      3.857425
  Mo     -3.804046     -4.316735      4.087327
  N      -2.634845     -5.153507      5.428905
  C      -2.139069     -6.511561      5.187300
  C      -3.003423     -7.193802      4.138638
  H      -2.158211     -7.122432      6.103043
  H      -1.080063     -6.487912      4.866260
  H      -3.965235     -7.467658      4.592125
  H      -2.531166     -8.110222      3.747179
  H      -6.618542     -6.349885      2.441604
  H      -5.886699     -7.236649      3.783238
  H      -4.526617     -5.904843      1.387235
  H      -4.420744     -7.623782      1.860868
  H      -1.196546     -4.299040      1.230355
  H      -2.853807     -4.590583      0.688225
  H      -1.214843     -6.038408      2.825332
  H      -2.010530     -6.781364      1.413705
  C       0.350464     -1.969425      3.084703
  N      -0.987238     -2.274837      3.580621
  C      -2.139508     -2.305904      2.654215
  C      -1.864736     -1.678081      1.277430
  C      -3.116972     -1.609452      0.436447
  C      -4.226123     -0.860653      0.859337
  C      -5.383300     -0.789387      0.080377
  C      -5.451615     -1.465273     -1.140018
  C      -4.353040     -2.210149     -1.574002
  C      -3.197597     -2.281685     -0.788311
  C      -7.699220     -6.872312      5.881451
  N      -6.794263     -5.732057      5.923207
  C      -6.688996     -4.806081      4.809026
  C      -8.016078     -4.599660      4.075168
  C      -9.137868     -4.027714      4.917592
  C     -10.466260     -4.256367      4.516328
  C     -11.539580     -3.729387      5.235235
  C     -11.303829     -2.965395      6.381777
  C      -9.986967     -2.735059      6.796013
  C      -8.915402     -3.262164      6.070384
  C      -3.691733     -5.993332      8.164786
  N      -3.321331     -4.652657      7.747406
  C      -2.305387     -4.499809      6.728770
  C      -0.894774     -4.890440      7.214024
  C      -0.421846     -4.035613      8.356117
  C      -0.408246     -4.528547      9.664191
  C      -0.009022     -3.721863     10.727807
  C       0.381453     -2.403646     10.494695
  C       0.375416     -1.899746      9.192331
  C      -0.022268     -2.710713      8.131819
  H       0.722336     -2.637909      2.284872
  H       1.048736     -2.038812      3.929584
  H       0.396671     -0.939452      2.709958
  H      -0.983882     -3.143320      4.114931
  H      -2.942758     -1.695626      3.087833
  H      -1.071341     -2.206625      0.731692
  H      -1.489976     -0.659433      1.465208
  H      -4.180200     -0.313086      1.802866
  H      -6.232195     -0.194169      0.422370
  H      -6.351014     -1.399010     -1.756310
  H      -4.391698     -2.730435     -2.531789
  H      -2.336480     -2.855549     -1.140316
  H      -7.539894     -7.463712      6.794566
  H      -8.745168     -6.529542      5.895260
  H      -7.576532     -7.551927      5.015115
  H      -5.862391     -5.979558      6.256339
  H      -6.383419     -3.832834      5.221018
  H      -7.804367     -3.928477      3.225453
  H      -8.366267     -5.546428      3.635441
  H     -10.655675     -4.859672      3.623772
  H     -12.564566     -3.921735      4.904923
  H     -12.139663     -2.557262      6.952623
  H      -9.793946     -2.147560      7.696429
  H      -7.896425     -3.087576      6.427305
  H      -2.865589     -6.465486      8.716790
  H      -3.980114     -6.674813      7.338360
  H      -4.544633     -5.916095      8.852913
  H      -4.142836     -4.112772      7.489382
  H      -2.276618     -3.423438      6.515077
  H      -0.216260     -4.770908      6.356915
  H      -0.857420     -5.948590      7.501359
  H      -0.711212     -5.560250      9.850631
  H      -0.002142     -4.124382     11.741114
  H       0.694468     -1.771906     11.324492
  H       0.688886     -0.872866      9.003549
  H      -0.025826     -2.308281      7.113981
  N      -4.055537     -2.772282      4.919573
  N      -4.123352     -1.559628      5.414215
  H      -3.227168     -1.096332      5.593513
  H      -4.848592     -1.395604      6.114343
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.784835102231
  N      -2.682951     -3.670495      2.602458
  C      -2.148460     -4.599918      1.601913
  C      -2.075401     -5.997644      2.199764
  N      -3.273596     -6.231920      3.047312
  C      -4.471893     -6.589735      2.242196
  C      -5.721475     -6.373163      3.080961
  N      -5.569424     -5.138784      3.853987
  Mo     -3.796271     -4.306676      4.093898
  N      -2.638670     -5.150373      5.443823
  C      -2.148886     -6.512848      5.209290
  C      -2.999975     -7.193382      4.149012
  H      -2.184118     -7.121714      6.125311
  H      -1.085162     -6.493369      4.903581
  H      -3.967598     -7.470605      4.588286
  H      -2.519667     -8.107666      3.762188
  H      -6.595205     -6.323924      2.410516
  H      -5.891744     -7.228743      3.757011
  H      -4.489976     -5.907525      1.379909
  H      -4.398336     -7.623792      1.866135
  H      -1.135717     -4.301829      1.289899
  H      -2.778651     -4.582601      0.696732
  H      -1.195975     -6.062643      2.853359
  H      -1.988914     -6.778603      1.426773
  C       0.371546     -1.963576      3.039958
  N      -0.957628     -2.258691      3.561840
  C      -2.123631     -2.301261      2.654167
  C      -1.876053     -1.675317      1.271420
  C      -3.145888     -1.617709      0.456511
  C      -4.247559     -0.868075      0.897359
  C      -5.425424     -0.813514      0.148974
  C      -5.522138     -1.507272     -1.059141
  C      -4.430645     -2.251501     -1.511734
  C      -3.253990     -2.305728     -0.756784
  C      -7.723458     -6.879953      5.817697
  N      -6.817434     -5.741933      5.895442
  C      -6.684831     -4.802776      4.796842
  C      -7.998545     -4.560782      4.049342
  C      -9.127627     -4.005479      4.894216
  C     -10.455104     -4.244158      4.493349
  C     -11.532896     -3.721687      5.210405
  C     -11.301194     -2.954362      6.355719
  C      -9.985145     -2.716731      6.771418
  C      -8.909558     -3.236531      6.046052
  C      -3.692443     -6.025211      8.164845
  N      -3.320635     -4.678023      7.774379
  C      -2.311533     -4.509484      6.749295
  C      -0.896042     -4.896908      7.225479
  C      -0.416110     -4.034999      8.359347
  C      -0.412399     -4.514387      9.672472
  C      -0.006363     -3.700984     10.728211
  C       0.400388     -2.389174     10.482074
  C       0.402599     -1.898241      9.175322
  C      -0.002142     -2.716122      8.122435
  H       0.726131     -2.639346      2.238519
  H       1.085499     -2.028719      3.871701
  H       0.414702     -0.937375      2.654379
  H      -0.952796     -3.115146      4.114645
  H      -2.922582     -1.695842      3.101791
  H      -1.091891     -2.202962      0.711958
  H      -1.505068     -0.653948      1.450167
  H      -4.179495     -0.308419      1.832018
  H      -6.268700     -0.217847      0.504110
  H      -6.438544     -1.454539     -1.651374
  H      -4.491487     -2.785011     -2.460728
  H      -2.398705     -2.878811     -1.124044
  H      -7.585232     -7.486067      6.725103
  H      -8.769239     -6.534259      5.814529
  H      -7.583547     -7.546204      4.943986
  H      -5.892879     -5.991634      6.248451
  H      -6.368961     -3.841311      5.228051
  H      -7.766932     -3.860399      3.228837
  H      -8.348622     -5.487132      3.569502
  H     -10.642175     -4.850118      3.601654
  H     -12.557313     -3.920050      4.878571
  H     -12.140477     -2.549971      6.924866
  H      -9.794180     -2.127447      7.671733
  H      -7.891162     -3.053675      6.403813
  H      -2.858841     -6.518928      8.682346
  H      -4.003523     -6.680218      7.328264
  H      -4.530663     -5.961071      8.872699
  H      -4.147404     -4.137637      7.530151
  H      -2.287286     -3.430471      6.551050
  H      -0.225098     -4.777534      6.361911
  H      -0.855643     -5.953997      7.516015
  H      -0.728779     -5.540533      9.869333
  H      -0.007511     -4.093395     11.745061
  H       0.718867     -1.752144     11.305580
  H       0.727647     -0.876422      8.975922
  H      -0.000704     -2.322468      7.101744
  N      -4.057343     -2.763589      4.926214
  N      -4.131434     -1.557420      5.431128
  H      -3.242829     -1.080752      5.605375
  H      -4.865686     -1.394429      6.122013
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.785501490094
  N      -2.664653     -3.665498      2.613798
  C      -2.104476     -4.596049      1.628519
  C      -2.050906     -5.996740      2.219716
  N      -3.257395     -6.227489      3.055148
  C      -4.448006     -6.582951      2.240219
  C      -5.706113     -6.359327      3.065062
  N      -5.554230     -5.134156      3.851636
  Mo     -3.788728     -4.293605      4.101222
  N      -2.646978     -5.145784      5.460875
  C      -2.158266     -6.509917      5.229634
  C      -2.994676     -7.189373      4.157533
  H      -2.207552     -7.118886      6.144477
  H      -1.090659     -6.489985      4.938070
  H      -3.967050     -7.473372      4.581961
  H      -2.503722     -8.099811      3.774564
  H      -6.570456     -6.296463      2.383284
  H      -5.891424     -7.218016      3.732904
  H      -4.452985     -5.907103      1.372790
  H      -4.375988     -7.619993      1.872111
  H      -1.082123     -4.298833      1.346884
  H      -2.709124     -4.573109      0.705741
  H      -1.177548     -6.080040      2.879779
  H      -1.966906     -6.770783      1.439201
  C       0.392468     -1.969446      2.990296
  N      -0.929307     -2.243397      3.539529
  C      -2.109989     -2.294971      2.652801
  C      -1.890677     -1.671323      1.264197
  C      -3.177871     -1.622091      0.476402
  C      -4.272760     -0.875737      0.939098
  C      -5.471048     -0.837886      0.223416
  C      -5.595301     -1.545313     -0.974126
  C      -4.510156     -2.284237     -1.449641
  C      -3.312620     -2.321117     -0.727699
  C      -7.737001     -6.882043      5.767775
  N      -6.833706     -5.743715      5.873042
  C      -6.678926     -4.797513      4.785137
  C      -7.980272     -4.532689      4.023741
  C      -9.118842     -3.989954      4.864923
  C     -10.443473     -4.241163      4.463258
  C     -11.527309     -3.720597      5.174131
  C     -11.303157     -2.943905      6.314258
  C      -9.989827     -2.695947      6.732201
  C      -8.908478     -3.211693      6.011971
  C      -3.697588     -6.052603      8.167274
  N      -3.323601     -4.698153      7.801625
  C      -2.319738     -4.517098      6.771556
  C      -0.903054     -4.908423      7.243633
  C      -0.412135     -4.038315      8.366921
  C      -0.416610     -4.501346      9.686437
  C       0.002559     -3.681466     10.732682
  C       0.431895     -2.379865     10.470269
  C       0.441873     -1.905276      9.157447
  C       0.022759     -2.729409      8.114062
  H       0.725073     -2.658114      2.190491
  H       1.120562     -2.032658      3.809653
  H       0.439734     -0.949171      2.590423
  H      -0.924946     -3.086984      4.111101
  H      -2.902783     -1.693397      3.115983
  H      -1.117687     -2.200153      0.690904
  H      -1.520073     -0.648247      1.433026
  H      -4.183537     -0.307672      1.866695
  H      -6.309448     -0.245289      0.594799
  H      -6.528940     -1.506915     -1.539899
  H      -4.592489     -2.827748     -2.391171
  H      -2.462782     -2.890248     -1.113208
  H      -7.617941     -7.494777      6.672831
  H      -8.782019     -6.535894      5.745521
  H      -7.578179     -7.541276      4.892645
  H      -5.916519     -5.994547      6.243478
  H      -6.358214     -3.843804      5.229215
  H      -7.733134     -3.811260      3.226657
  H      -8.324746     -5.444208      3.514302
  H     -10.625759     -4.854131      3.575365
  H     -12.549621     -3.927244      4.840077
  H     -12.147327     -2.540911      6.877904
  H      -9.803464     -2.099756      7.628987
  H      -7.892092     -3.018369      6.370698
  H      -2.855389     -6.568543      8.647551
  H      -4.035891     -6.680926      7.321115
  H      -4.518056     -6.001621      8.897050
  H      -4.154495     -4.161707      7.565291
  H      -2.294709     -3.435704      6.587207
  H      -0.235426     -4.799587      6.376270
  H      -0.869204     -5.962881      7.543635
  H      -0.751431     -5.519019      9.896226
  H      -0.006295     -4.061441     11.754444
  H       0.761563     -1.738013     11.286103
  H       0.784053     -0.891939      8.944619
  H       0.031255     -2.347705      7.088935
  N      -4.061107     -2.751675      4.934363
  N      -4.142504     -1.553331      5.452241
  H      -3.261922     -1.060591      5.616390
  H      -4.882089     -1.394330      6.138609
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.786123629206
  N      -2.649203     -3.659827      2.623495
  C      -2.066674     -4.590192      1.651153
  C      -2.027393     -5.993099      2.236630
  N      -3.240847     -6.222003      3.060854
  C      -4.424732     -6.573318      2.236909
  C      -5.689622     -6.344970      3.050699
  N      -5.537769     -5.128908      3.850050
  Mo     -3.780013     -4.281503      4.108739
  N      -2.656325     -5.143354      5.477757
  C      -2.165677     -6.507560      5.246222
  C      -2.988347     -7.185215      4.162757
  H      -2.226634     -7.118753      6.158533
  H      -1.095083     -6.484734      4.966863
  H      -3.964531     -7.476422      4.573291
  H      -2.487421     -8.091622      3.782587
  H      -6.546207     -6.269726      2.360260
  H      -5.886889     -7.207347      3.710181
  H      -4.418091     -5.902039      1.366095
  H      -4.354951     -7.612454      1.873987
  H      -1.037453     -4.292048      1.395163
  H      -2.649518     -4.563591      0.714154
  H      -1.159304     -6.090786      2.902037
  H      -1.944085     -6.761230      1.449806
  C       0.413636     -1.984465      2.933198
  N      -0.900388     -2.230940      3.513329
  C      -2.097381     -2.288619      2.651090
  C      -1.906886     -1.667280      1.257426
  C      -3.210612     -1.625638      0.496668
  C      -4.299594     -0.885343      0.982291
  C      -5.516458     -0.864168      0.298800
  C      -5.665749     -1.582686     -0.889446
  C      -4.586233     -2.313496     -1.389123
  C      -3.369669     -2.332888     -0.699770
  C      -7.747222     -6.878947      5.726825
  N      -6.845219     -5.740824      5.854468
  C      -6.670595     -4.790561      4.774326
  C      -7.960780     -4.509581      3.999408
  C      -9.107769     -3.974535      4.833858
  C     -10.428905     -4.237706      4.431836
  C     -11.517600     -3.718153      5.136613
  C     -11.300774     -2.930660      6.270316
  C      -9.990816     -2.671601      6.688986
  C      -8.904744     -3.185285      5.974594
  C      -3.702472     -6.080852      8.172527
  N      -3.326800     -4.719420      7.828433
  C      -2.327922     -4.525640      6.793237
  C      -0.910188     -4.919130      7.261394
  C      -0.411688     -4.040928      8.375969
  C      -0.415146     -4.493206      9.699375
  C       0.014502     -3.667786     10.737672
  C       0.453536     -2.371208     10.463544
  C       0.461864     -1.907270      9.147221
  C       0.031998     -2.736999      8.111707
  H       0.720245     -2.689765      2.137524
  H       1.157183     -2.046018      3.738911
  H       0.467313     -0.971272      2.515576
  H      -0.895930     -3.061994      4.103051
  H      -2.882288     -1.690115      3.131204
  H      -1.145750     -2.198237      0.670679
  H      -1.534699     -0.643098      1.415686
  H      -4.191350     -0.310843      1.904026
  H      -6.350644     -0.276811      0.687368
  H      -6.615261     -1.559140     -1.428642
  H      -4.688031     -2.865057     -2.324158
  H      -2.524616     -2.895998     -1.104189
  H      -7.649608     -7.493732      6.633132
  H      -8.790822     -6.530548      5.681838
  H      -7.569382     -7.536385      4.854560
  H      -5.935237     -5.994365      6.240580
  H      -6.347053     -3.842240      5.227351
  H      -7.700661     -3.773786      3.220011
  H      -8.299337     -5.410873      3.469141
  H     -10.606484     -4.858928      3.548909
  H     -12.537165     -3.933625      4.801674
  H     -12.148908     -2.528426      6.828434
  H      -9.809078     -2.066839      7.580752
  H      -7.890672     -2.981656      6.332944
  H      -2.852747     -6.614198      8.616735
  H      -4.067331     -6.685013      7.320595
  H      -4.504084     -6.043149      8.923290
  H      -4.162790     -4.184175      7.598631
  H      -2.303223     -3.442189      6.620951
  H      -0.244462     -4.820078      6.390273
  H      -0.881112     -5.971380      7.571260
  H      -0.758535     -5.506376      9.918558
  H       0.005805     -4.039717     11.762213
  H       0.791869     -1.725040     11.273015
  H       0.810982     -0.897911      8.924550
  H       0.040627     -2.362832      7.084165
  N      -4.062626     -2.742171      4.944346
  N      -4.150502     -1.552158      5.476797
  H      -3.277659     -1.044443      5.630410
  H      -4.892966     -1.398660      6.161126
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.786671022276
  N      -2.633066     -3.654401      2.633492
  C      -2.032096     -4.583712      1.671612
  C      -2.003864     -5.988009      2.253000
  N      -3.223960     -6.215100      3.065961
  C      -4.401560     -6.559622      2.232531
  C      -5.672005     -6.328845      3.037188
  N      -5.519983     -5.122366      3.849569
  Mo     -3.769181     -4.270037      4.117158
  N      -2.664622     -5.142348      5.494709
  C      -2.172089     -6.506262      5.261132
  C      -2.982953     -7.180627      4.166868
  H      -2.243589     -7.120810      6.170322
  H      -1.099132     -6.480926      4.992393
  H      -3.962791     -7.476997      4.564596
  H      -2.474586     -8.084135      3.789173
  H      -6.521985     -6.241743      2.340010
  H      -5.879272     -7.195790      3.687501
  H      -4.384088     -5.889955      1.360838
  H      -4.334579     -7.599580      1.871019
  H      -0.998043     -4.284106      1.436870
  H      -2.596716     -4.554608      0.723286
  H      -1.140958     -6.096140      2.923819
  H      -1.919322     -6.751937      1.461735
  C       0.435888     -2.005298      2.872136
  N      -0.868637     -2.220661      3.485192
  C      -2.083341     -2.282557      2.651098
  C      -1.924989     -1.662698      1.252998
  C      -3.246302     -1.629109      0.522615
  C      -4.328890     -0.897590      1.034602
  C      -5.564659     -0.894008      0.386095
  C      -5.739753     -1.621584     -0.793339
  C      -4.666625     -2.341752     -1.320600
  C      -3.430952     -2.343081     -0.666490
  C      -7.754863     -6.875093      5.688870
  N      -6.854234     -5.737743      5.837338
  C      -6.660684     -4.783515      4.764849
  C      -7.939842     -4.489948      3.975390
  C      -9.096440     -3.959373      4.799243
  C     -10.413043     -4.233950      4.393426
  C     -11.508288     -3.714245      5.088519
  C     -11.301922     -2.914890      6.215487
  C      -9.996352     -2.644641      6.638024
  C      -8.903821     -3.158002      5.933276
  C      -3.705981     -6.108517      8.177186
  N      -3.330217     -4.740732      7.852985
  C      -2.335424     -4.534558      6.814388
  C      -0.916911     -4.929493      7.279756
  C      -0.410877     -4.042712      8.384790
  C      -0.413528     -4.482836      9.712691
  C       0.025792     -3.651101     10.742600
  C       0.474449     -2.360458     10.455649
  C       0.482017     -1.908758      9.134934
  C       0.041916     -2.744711      8.107838
  H       0.714131     -2.729000      2.082800
  H       1.195009     -2.065313      3.663188
  H       0.496738     -1.000846      2.434913
  H      -0.862099     -3.038580      4.092795
  H      -2.858905     -1.687076      3.149616
  H      -1.176859     -2.195083      0.651226
  H      -1.550760     -0.637527      1.399946
  H      -4.201097     -0.318111      1.950890
  H      -6.394205     -0.314099      0.794743
  H      -6.705136     -1.613632     -1.303662
  H      -4.788537     -2.899906     -2.249490
  H      -2.591573     -2.898762     -1.092145
  H      -7.679065     -7.489827      6.596918
  H      -8.795989     -6.524375      5.620355
  H      -7.558345     -7.532701      4.821163
  H      -5.952292     -5.995408      6.238772
  H      -6.336339     -3.839829      5.226266
  H      -7.666846     -3.744406      3.209906
  H      -8.271889     -5.383819      3.429321
  H     -10.583326     -4.864081      3.515622
  H     -12.524256     -3.938385      4.750206
  H     -12.155400     -2.512349      6.765294
  H      -9.821944     -2.029978      7.524243
  H      -7.893157     -2.943798      6.292907
  H      -2.847930     -6.658077      8.584640
  H      -4.098622     -6.689510      7.320858
  H      -4.486928     -6.084295      8.949803
  H      -4.169629     -4.209092      7.627538
  H      -2.311944     -3.449560      6.652187
  H      -0.252254     -4.842560      6.406209
  H      -0.892922     -5.978619      7.601065
  H      -0.765320     -5.490953      9.942001
  H       0.016947     -4.013814     11.770694
  H       0.821040     -1.709481     11.258398
  H       0.838506     -0.904257      8.901672
  H       0.052161     -2.379861      7.076866
  N      -4.060179     -2.732905      4.956319
  N      -4.152623     -1.550555      5.502902
  H      -3.286221     -1.029928      5.645924
  H      -4.894824     -1.403734      6.189077
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.787195155805
  N      -2.618200     -3.648594      2.642185
  C      -2.003885     -4.575191      1.686510
  C      -1.981132     -5.980464      2.265107
  N      -3.206323     -6.207501      3.068512
  C      -4.378964     -6.543749      2.226507
  C      -5.653679     -6.313183      3.024552
  N      -5.501359     -5.116095      3.849403
  Mo     -3.756685     -4.260404      4.125337
  N      -2.672086     -5.144418      5.510514
  C      -2.175362     -6.506591      5.271931
  C      -2.975663     -7.176563      4.167320
  H      -2.254861     -7.126307      6.176874
  H      -1.100627     -6.476951      5.012007
  H      -3.958504     -7.477757      4.553625
  H      -2.461130     -8.077336      3.790919
  H      -6.498618     -6.215332      2.322753
  H      -5.868571     -7.185334      3.665476
  H      -4.352719     -5.872926      1.356090
  H      -4.314730     -7.583391      1.862911
  H      -0.967370     -4.272476      1.466090
  H      -2.556466     -4.544527      0.730795
  H      -1.122162     -6.094295      2.940323
  H      -1.893805     -6.741606      1.471100
  C       0.457976     -2.030575      2.805179
  N      -0.835424     -2.212216      3.453622
  C      -2.069310     -2.276254      2.651750
  C      -1.944922     -1.656373      1.250608
  C      -3.282811     -1.633297      0.549703
  C      -4.360538     -0.912692      1.086819
  C      -5.612210     -0.927367      0.470675
  C      -5.808666     -1.662607     -0.701112
  C      -4.740664     -2.370384     -1.254603
  C      -3.488995     -2.353089     -0.633027
  C      -7.761956     -6.869689      5.652980
  N      -6.861061     -5.734537      5.821198
  C      -6.648935     -4.776595      4.756333
  C      -7.917724     -4.471957      3.953630
  C      -9.081254     -3.942421      4.767005
  C     -10.393705     -4.226301      4.358911
  C     -11.493291     -3.705403      5.045876
  C     -11.295054     -2.894849      6.165842
  C      -9.993404     -2.614842      6.590256
  C      -8.896596     -3.129563      5.893999
  C      -3.710158     -6.139556      8.182464
  N      -3.335095     -4.765583      7.875815
  C      -2.343482     -4.545959      6.834831
  C      -0.924097     -4.939478      7.298338
  C      -0.414690     -4.043379      8.395327
  C      -0.413729     -4.473057      9.726802
  C       0.030931     -3.633932     10.749059
  C       0.481593     -2.346283     10.451170
  C       0.485679     -1.905161      9.126920
  C       0.040113     -2.748491      8.107543
  H       0.706519     -2.774743      2.024881
  H       1.234348     -2.087414      3.580076
  H       0.524611     -1.035862      2.345652
  H      -0.824706     -3.017549      4.078615
  H      -2.833823     -1.684096      3.170751
  H      -1.208283     -2.188492      0.634070
  H      -1.570274     -0.629535      1.386654
  H      -4.216562     -0.328710      1.998442
  H      -6.438184     -0.356384      0.898652
  H      -6.787269     -1.670719     -1.184590
  H      -4.879155     -2.934043     -2.178195
  H      -2.654265     -2.900235     -1.078584
  H      -7.710529     -7.482348      6.563902
  H      -8.799342     -6.515072      5.558490
  H      -7.547077     -7.529983      4.791995
  H      -5.967883     -5.998210      6.237298
  H      -6.324127     -3.837239      5.225641
  H      -7.632852     -3.720486      3.198564
  H      -8.245357     -5.360517      3.396441
  H     -10.558277     -4.864823      3.486394
  H     -12.505968     -3.937010      4.705900
  H     -12.152092     -2.491268      6.708651
  H      -9.824817     -1.990630      7.470538
  H      -7.888546     -2.906634      6.253492
  H      -2.845333     -6.700155      8.556616
  H      -4.127062     -6.700466      7.324598
  H      -4.471166     -6.129735      8.974449
  H      -4.178092     -4.234928      7.653941
  H      -2.323463     -3.459382      6.681618
  H      -0.259408     -4.862750      6.422859
  H      -0.902538     -5.986004      7.630819
  H      -0.767943     -5.478435      9.964704
  H       0.024618     -3.988641     11.779972
  H       0.832825     -1.689574     11.247831
  H       0.843789     -0.903145      8.884665
  H       0.050024     -2.392027      7.073752
  N      -4.054933     -2.727397      4.970032
  N      -4.151145     -1.553161      5.531795
  H      -3.291123     -1.020182      5.663873
  H      -4.890590     -1.414897      6.222268
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.787696974042
  N      -2.602774     -3.644249      2.650571
  C      -1.981420     -4.568088      1.697199
  C      -1.959764     -5.973233      2.275644
  N      -3.189019     -6.200300      3.070794
  C      -4.357474     -6.526903      2.220525
  C      -5.635252     -6.298285      3.013702
  N      -5.482683     -5.109912      3.849967
  Mo     -3.742504     -4.253004      4.133774
  N      -2.677956     -5.148769      5.525767
  C      -2.177068     -6.508839      5.281288
  C      -2.968903     -7.173546      4.167283
  H      -2.262804     -7.134132      6.182037
  H      -1.101081     -6.475405      5.028266
  H      -3.954618     -7.477242      4.543859
  H      -2.450825     -8.072814      3.791787
  H      -6.476410     -6.191211      2.308888
  H      -5.855920     -7.175712      3.645533
  H      -4.323830     -5.852292      1.353470
  H      -4.295945     -7.565076      1.851704
  H      -0.944555     -4.262027      1.483470
  H      -2.528569     -4.537351      0.738064
  H      -1.104050     -6.087602      2.955097
  H      -1.868033     -6.733962      1.481348
  C       0.480097     -2.060059      2.736779
  N      -0.799999     -2.207020      3.420928
  C      -2.053346     -2.271440      2.653896
  C      -1.964798     -1.649852      1.251140
  C      -3.318711     -1.636371      0.582089
  C      -4.390578     -0.929107      1.147309
  C      -5.657980     -0.962130      0.565399
  C      -5.876370     -1.702273     -0.599827
  C      -4.814230     -2.394773     -1.182657
  C      -3.546735     -2.358811     -0.595375
  C      -7.768793     -6.864561      5.619329
  N      -6.866990     -5.732578      5.806009
  C      -6.636895     -4.770821      4.748870
  C      -7.895555     -4.457162      3.932618
  C      -9.066335     -3.925398      4.733098
  C     -10.374305     -4.217557      4.320306
  C     -11.479298     -3.694257      4.996513
  C     -11.290960     -2.872281      6.109467
  C      -9.993603     -2.583139      6.538072
  C      -8.891458     -3.100705      5.852941
  C      -3.711516     -6.170176      8.186486
  N      -3.339690     -4.790489      7.895371
  C      -2.350568     -4.557945      6.853660
  C      -0.930020     -4.947900      7.315943
  C      -0.418392     -4.041939      8.404513
  C      -0.413206     -4.460704      9.739737
  C       0.034807     -3.613205     10.754106
  C       0.484807     -2.328005     10.444883
  C       0.485167     -1.897974      9.116718
  C       0.036290     -2.749733      8.105314
  H       0.699065     -2.824922      1.967624
  H       1.273603     -2.112801      3.494468
  H       0.551055     -1.076487      2.254269
  H      -0.782893     -2.999700      4.062229
  H      -2.805291     -1.682542      3.194437
  H      -1.240400     -2.180120      0.618532
  H      -1.589832     -0.621916      1.377170
  H      -4.230484     -0.343467      2.055375
  H      -6.479758     -0.402656      1.015617
  H      -6.868073     -1.726858     -1.055015
  H      -4.969762     -2.961872     -2.101785
  H      -2.717491     -2.895792     -1.062759
  H      -7.742861     -7.473501      6.533586
  H      -8.801396     -6.505421      5.497849
  H      -7.536089     -7.529423      4.766623
  H      -5.983073     -6.003499      6.236438
  H      -6.312956     -3.835429      5.226045
  H      -7.598571     -3.703767      3.184258
  H      -8.219533     -5.342616      3.368445
  H     -10.531481     -4.864656      3.453103
  H     -12.488369     -3.932667      4.653078
  H     -12.152371     -2.466590      6.643407
  H      -9.832595     -1.948895      7.412261
  H      -7.886669     -2.869262      6.213445
  H      -2.838817     -6.739859      8.528380
  H      -4.151900     -6.713336      7.328064
  H      -4.451770     -6.174671      8.997796
  H      -4.184919     -4.262382      7.675805
  H      -2.335847     -3.470405      6.707144
  H      -0.265109     -4.881389      6.439476
  H      -0.909396     -5.991188      7.659829
  H      -0.767546     -5.463944      9.986439
  H       0.031704     -3.959514     11.788147
  H       0.838976     -1.664775     11.235327
  H       0.843141     -0.898028      8.865345
  H       0.045816     -2.402587      7.068219
  N      -4.046370     -2.723413      4.984579
  N      -4.144401     -1.556040      5.560170
  H      -3.288995     -1.013386      5.681859
  H      -4.877556     -1.427663      6.259321
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.788181521266
  N      -2.585243     -3.641114      2.658298
  C      -1.960224     -4.562267      1.704842
  C      -1.937045     -5.966782      2.284271
  N      -3.170010     -6.194413      3.071856
  C      -4.334938     -6.511360      2.213661
  C      -5.615532     -6.285747      3.002736
  N      -5.463063     -5.105255      3.849638
  Mo     -3.726342     -4.247833      4.141167
  N      -2.680884     -5.155342      5.539038
  C      -2.175237     -6.513024      5.288350
  C      -2.959728     -7.172327      4.165774
  H      -2.265690     -7.143892      6.184925
  H      -1.098220     -6.475617      5.041155
  H      -3.948151     -7.477461      4.533750
  H      -2.439334     -8.070541      3.790716
  H      -6.453446     -6.170454      2.295518
  H      -5.841197     -7.168262      3.625850
  H      -4.294980     -5.831489      1.351069
  H      -4.275397     -7.547407      1.837995
  H      -0.924104     -4.252630      1.493673
  H      -2.505666     -4.532225      0.744526
  H      -1.084395     -6.078536      2.968178
  H      -1.839572     -6.728320      1.491152
  C       0.502018     -2.088083      2.663963
  N      -0.762238     -2.201921      3.385003
  C      -2.035653     -2.267096      2.655851
  C      -1.986277     -1.643040      1.252630
  C      -3.356882     -1.641887      0.618261
  C      -4.422281     -0.949669      1.213172
  C      -5.704879     -1.002180      0.667435
  C      -5.945438     -1.746769     -0.490746
  C      -4.890260     -2.422943     -1.104197
  C      -3.607546     -2.367475     -0.552999
  C      -7.778522     -6.860425      5.579814
  N      -6.874265     -5.733585      5.787611
  C      -6.623896     -4.766358      4.740472
  C      -7.871297     -4.439838      3.911095
  C      -9.047223     -3.903784      4.699707
  C     -10.351912     -4.201128      4.282702
  C     -11.460595     -3.674587      4.949758
  C     -11.279392     -2.843550      6.056927
  C      -9.985121     -2.548200      6.489103
  C      -8.879365     -3.069619      5.813608
  C      -3.712114     -6.203431      8.188643
  N      -3.344288     -4.818671      7.912326
  C      -2.357072     -4.571805      6.871001
  C      -0.934883     -4.955001      7.332667
  C      -0.425182     -4.038761      8.414268
  C      -0.417198     -4.446522      9.752929
  C       0.029516     -3.589245     10.760002
  C       0.475317     -2.305199     10.440328
  C       0.473098     -1.886254      9.108563
  C       0.025641     -2.747764      8.104581
  H       0.692350     -2.873488      1.907639
  H       1.313913     -2.134344      3.402625
  H       0.573221     -1.116303      2.157313
  H      -0.735605     -2.981614      4.042614
  H      -2.773981     -1.682213      3.219010
  H      -1.274252     -2.169848      0.603066
  H      -1.613015     -0.613070      1.368496
  H      -4.245526     -0.361720      2.117016
  H      -6.521518     -0.454966      1.141080
  H      -6.949099     -1.787731     -0.916687
  H      -5.063030     -2.992888     -2.018596
  H      -2.784315     -2.893040     -1.043305
  H      -7.780494     -7.466714      6.495975
  H      -8.804851     -6.494967      5.430524
  H      -7.528557     -7.529386      4.735345
  H      -6.001065     -6.013425      6.233549
  H      -6.299673     -3.836416      5.227590
  H      -7.560344     -3.685199      3.169585
  H      -8.194526     -5.321099      3.339755
  H     -10.503571     -4.855138      3.419898
  H     -12.466982     -3.917527      4.603514
  H     -12.143712     -2.435232      6.583499
  H      -9.829809     -1.905987      7.358301
  H      -7.876556     -2.832551      6.175196
  H      -2.832588     -6.778498      8.500872
  H      -4.172599     -6.730886      7.331354
  H      -4.432879     -6.222867      9.016693
  H      -4.191853     -4.291290      7.696310
  H      -2.349978     -3.483232      6.730988
  H      -0.269450     -4.894946      6.455553
  H      -0.912049     -5.995747      7.686156
  H      -0.768844     -5.448640     10.007706
  H       0.028859     -3.926941     11.796951
  H       0.828640     -1.634353     11.225075
  H       0.828147     -0.887316      8.848951
  H       0.034980     -2.409937      7.064388
  N      -4.034844     -2.722518      4.998361
  N      -4.134182     -1.561725      5.587339
  H      -3.282927     -1.011370      5.701176
  H      -4.860683     -1.443537      6.294782
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.788645854514
  N      -2.565905     -3.639423      2.665884
  C      -1.940643     -4.558623      1.710523
  C      -1.914545     -5.961939      2.292032
  N      -3.150641     -6.189928      3.073094
  C      -4.312459     -6.497838      2.207624
  C      -5.595404     -6.275187      2.993021
  N      -5.443277     -5.101488      3.849183
  Mo     -3.709103     -4.244113      4.148121
  N      -2.681353     -5.162683      5.551091
  C      -2.171211     -6.518068      5.294700
  C      -2.949466     -7.172321      4.164605
  H      -2.265268     -7.153947      6.187534
  H      -1.093392     -6.477113      5.052310
  H      -3.940418     -7.477837      4.525182
  H      -2.427755     -8.069957      3.789876
  H      -6.430514     -6.152901      2.283817
  H      -5.825415     -7.162096      3.608412
  H      -4.266944     -5.812425      1.349775
  H      -4.254506     -7.531547      1.824905
  H      -0.905997     -4.246290      1.497990
  H      -2.487678     -4.529927      0.750952
  H      -1.064635     -6.069175      2.980174
  H      -1.811079     -6.725217      1.501125
  C       0.522637     -2.113437      2.590178
  N      -0.723571     -2.196887      3.347726
  C      -2.016370     -2.263784      2.657982
  C      -2.008910     -1.636797      1.255491
  C      -3.396431     -1.648736      0.659625
  C      -4.453814     -0.974053      1.287626
  C      -5.751643     -1.047111      0.781664
  C      -6.016034     -1.794865     -0.369179
  C      -4.969460     -2.452276     -1.016477
  C      -3.671441     -2.376225     -0.504919
  C      -7.790657     -6.856403      5.536816
  N      -6.883202     -5.736122      5.767130
  C      -6.610985     -4.762716      4.731503
  C      -7.845873     -4.421332      3.888309
  C      -9.027226     -3.879787      4.663988
  C     -10.328793     -4.180545      4.240427
  C     -11.441827     -3.649992      4.896744
  C     -11.268342     -2.811129      5.999214
  C      -9.977035     -2.511414      6.437438
  C      -8.867050     -3.037319      5.772959
  C      -3.709580     -6.235072      8.189654
  N      -3.346947     -4.846053      7.927040
  C      -2.361663     -4.585583      6.886662
  C      -0.937572     -4.960941      7.347885
  C      -0.431211     -4.034702      8.422980
  C      -0.421350     -4.431589      9.764949
  C       0.022179     -3.564292     10.765107
  C       0.462700     -2.281045     10.435406
  C       0.458740     -1.872991      9.100112
  C       0.014626     -2.744496      8.103179
  H       0.686211     -2.918146      1.847829
  H       1.352940     -2.151609      3.308597
  H       0.590411     -1.153932      2.059703
  H      -0.684617     -2.963084      4.021048
  H      -2.739971     -1.683354      3.244177
  H      -1.310671     -2.159096      0.587637
  H      -1.638330     -0.604738      1.361152
  H      -4.259291     -0.385191      2.187134
  H      -6.562023     -0.514508      1.281658
  H      -7.031883     -1.853394     -0.763134
  H      -5.161062     -3.024456     -1.925799
  H      -2.855565     -2.888697     -1.020476
  H      -7.822076     -7.460493      6.453815
  H      -8.809479     -6.483319      5.359301
  H      -7.523841     -7.529442      4.700807
  H      -6.021900     -6.025836      6.229522
  H      -6.286242     -3.839084      5.229797
  H      -7.519232     -3.666046      3.153977
  H      -8.169074     -5.297773      3.309348
  H     -10.474330     -4.840491      3.381096
  H     -12.445681     -3.895894      4.545663
  H     -12.136062     -2.399503      6.517295
  H      -9.828047     -1.862184      7.302516
  H      -7.866387     -2.795831      6.137346
  H      -2.823122     -6.814185      8.472870
  H      -4.189153     -6.748123      7.334249
  H      -4.410940     -6.269233      9.033613
  H      -4.196370     -4.320085      7.715269
  H      -2.362825     -3.496369      6.752315
  H      -0.271716     -4.905732      6.470588
  H      -0.911335     -5.999093      7.709793
  H      -0.769454     -5.432906     10.027433
  H       0.023324     -3.893414     11.804934
  H       0.813614     -1.602413     11.214778
  H       0.810016     -0.874748      8.832717
  H       0.023975     -2.415917      7.059934
  N      -4.021401     -2.722425      5.011146
  N      -4.121294     -1.567222      5.611884
  H      -3.273180     -1.010859      5.718889
  H      -4.840064     -1.459199      6.328704
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.789110592396
  N      -2.545712     -3.637974      2.673214
  C      -1.923742     -4.555144      1.713390
  C      -1.892273     -5.956973      2.297388
  N      -3.130375     -6.186157      3.073599
  C      -4.289913     -6.486017      2.202137
  C      -5.574595     -6.266740      2.984819
  N      -5.423049     -5.098726      3.848775
  Mo     -3.690910     -4.241486      4.154688
  N      -2.679413     -5.170989      5.561666
  C      -2.163511     -6.523367      5.298979
  C      -2.936305     -7.173067      4.162357
  H      -2.259200     -7.164402      6.188017
  H      -1.085193     -6.477772      5.060137
  H      -3.929225     -7.479256      4.516787
  H      -2.413329     -8.069839      3.787250
  H      -6.407657     -6.138788      2.274321
  H      -5.807828     -7.157499      3.593589
  H      -4.240230     -5.794951      1.349118
  H      -4.233011     -7.517281      1.812318
  H      -0.891521     -4.240438      1.494854
  H      -2.476326     -4.528216      0.756856
  H      -1.044226     -6.057905      2.988877
  H      -1.782794     -6.722394      1.509235
  C       0.541149     -2.133799      2.514690
  N      -0.685093     -2.190183      3.308683
  C      -1.996767     -2.260214      2.660491
  C      -2.034484     -1.629818      1.260165
  C      -3.438768     -1.658608      0.704782
  C      -4.488331     -1.004838      1.367102
  C      -5.799901     -1.100827      0.901741
  C      -6.086512     -1.850862     -0.242076
  C      -5.048736     -2.486760     -0.924031
  C      -3.736991     -2.388002     -0.452824
  C      -7.805426     -6.851652      5.489872
  N      -6.893770     -5.739659      5.744527
  C      -6.597678     -4.759512      4.722161
  C      -7.818677     -4.400704      3.864933
  C      -9.004586     -3.852252      4.627536
  C     -10.303548     -4.153555      4.196188
  C     -11.420237     -3.617935      4.841747
  C     -11.253284     -2.773091      5.940762
  C      -9.964431     -2.471876      6.386248
  C      -8.850908     -3.003376      5.732852
  C      -3.705575     -6.266522      8.190177
  N      -3.348506     -4.873802      7.939976
  C      -2.364736     -4.600054      6.901166
  C      -0.938989     -4.967099      7.362953
  C      -0.438099     -4.030972      8.432425
  C      -0.427354     -4.417091      9.777498
  C       0.010889     -3.539416     10.771152
  C       0.444974     -2.256602     10.431974
  C       0.440248     -1.859363      9.093316
  C       0.001572     -2.741151      8.103060
  H       0.680328     -2.956634      1.787449
  H       1.390137     -2.161851      3.211492
  H       0.601329     -1.186621      1.960823
  H      -0.630576     -2.942797      3.997015
  H      -2.704417     -1.685224      3.270778
  H      -1.349988     -2.145958      0.573405
  H      -1.669261     -0.594614      1.355573
  H      -4.276995     -0.414768      2.262140
  H      -6.603835     -0.584830      1.428769
  H      -7.112820     -1.927800     -0.603913
  H      -5.257944     -3.060258     -1.828505
  H      -2.928322     -2.884835     -0.994401
  H      -7.868485     -7.453630      6.406531
  H      -8.814999     -6.469304      5.283214
  H      -7.522121     -7.529002      4.662855
  H      -6.046007     -6.040522      6.224341
  H      -6.271798     -3.843215      5.232838
  H      -7.474836     -3.645161      3.138410
  H      -8.143108     -5.271468      3.277759
  H     -10.443781     -4.818015      3.339320
  H     -12.421961     -3.864598      4.484968
  H     -12.123820     -2.357354      6.450431
  H      -9.820951     -1.817226      7.248298
  H      -7.851838     -2.760016      6.101322
  H      -2.812966     -6.847473      8.446527
  H      -4.201940     -6.766880      7.337556
  H      -4.388636     -6.315368      9.048134
  H      -4.199702     -4.348740      7.733015
  H      -2.374288     -3.510228      6.772219
  H      -0.272009     -4.915344      6.486137
  H      -0.908888     -6.002851      7.732415
  H      -0.770975     -5.417927     10.047252
  H       0.013128     -3.859924     11.813736
  H       0.791809     -1.569961     11.206315
  H       0.786923     -0.861556      8.818643
  H       0.011552     -2.421907      7.056878
  N      -4.006761     -2.723963      5.023592
  N      -4.107397     -1.574240      5.635541
  H      -3.262530     -1.012261      5.736482
  H      -4.818193     -1.476461      6.361299
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.789577907207
  N      -2.525266     -3.637207      2.680369
  C      -1.911205     -4.552360      1.713109
  C      -1.871281     -5.952199      2.300253
  N      -3.109907     -6.183518      3.073784
  C      -4.268265     -6.476614      2.198034
  C      -5.553642     -6.261276      2.979497
  N      -5.402945     -5.097253      3.849018
  Mo     -3.672107     -4.240455      4.161158
  N      -2.675014     -5.180317      5.571017
  C      -2.151911     -6.528822      5.301345
  C      -2.920486     -7.174787      4.159565
  H      -2.246625     -7.175136      6.186744
  H      -1.073571     -6.477336      5.064158
  H      -3.914642     -7.481903      4.509639
  H      -2.396462     -8.070453      3.783287
  H      -6.385857     -6.129736      2.268762
  H      -5.788275     -7.155131      3.583381
  H      -4.216406     -5.779815      1.349852
  H      -4.211890     -7.505331      1.801136
  H      -0.882789     -4.235751      1.482836
  H      -2.474111     -4.527913      0.762535
  H      -1.024018     -6.044428      2.993945
  H      -1.755698     -6.720402      1.515596
  C       0.557077     -2.148801      2.438629
  N      -0.647593     -2.182281      3.268512
  C      -1.977170     -2.256858      2.663657
  C      -2.062640     -1.622592      1.267133
  C      -3.482582     -1.670166      0.754135
  C      -4.523291     -1.040093      1.452331
  C      -5.847053     -1.160831      1.028702
  C      -6.155431     -1.912475     -0.108323
  C      -5.127436     -2.524042     -0.826365
  C      -3.803406     -2.400493     -0.396743
  C      -7.822863     -6.845785      5.441549
  N      -6.906029     -5.743714      5.721000
  C      -6.584636     -4.757084      4.712909
  C      -7.790578     -4.380036      3.841068
  C      -8.980808     -3.822689      4.589314
  C     -10.277275     -4.121542      4.147610
  C     -11.397634     -3.579317      4.780930
  C     -11.237173     -2.730034      5.877737
  C      -9.950694     -2.430289      6.333072
  C      -8.833633     -2.968863      5.692115
  C      -3.699490     -6.295971      8.190340
  N      -3.348386     -4.900235      7.950578
  C      -2.365504     -4.614664      6.914191
  C      -0.938491     -4.973429      7.377671
  C      -0.444484     -4.027692      8.442068
  C      -0.432315     -4.403786      9.789896
  C      -0.000746     -3.515748     10.777372
  C       0.424849     -2.232638     10.429371
  C       0.418866     -1.845477      9.087641
  C      -0.012854     -2.737550      8.103746
  H       0.675137     -2.987983      1.726817
  H       1.424470     -2.164876      3.112693
  H       0.605651     -1.213566      1.863010
  H      -0.574213     -2.921483      3.970459
  H      -2.667462     -1.688089      3.298952
  H      -1.392502     -2.131126      0.560676
  H      -1.704625     -0.583968      1.352601
  H      -4.295760     -0.449673      2.343088
  H      -6.643755     -0.663641      1.584018
  H      -7.191268     -2.009644     -0.437136
  H      -5.353984     -3.098373     -1.726137
  H      -3.002661     -2.879563     -0.965376
  H      -7.919818     -7.444532      6.357349
  H      -8.821289     -6.452555      5.204487
  H      -7.523483     -7.528760      4.624844
  H      -6.073316     -6.056879      6.218909
  H      -6.257773     -3.848519      5.236398
  H      -7.428454     -3.625710      3.121826
  H      -8.116887     -5.245265      3.246371
  H     -10.412132     -4.789268      3.292157
  H     -12.397338     -3.824338      4.416385
  H     -12.110521     -2.308953      6.377936
  H      -9.812825     -1.771434      7.193083
  H      -7.836181     -2.725953      6.066643
  H      -2.801259     -6.877194      8.422752
  H      -4.210352     -6.785789      7.340926
  H      -4.365679     -6.358616      9.060466
  H      -4.200874     -4.376163      7.748332
  H      -2.383009     -3.524515      6.789529
  H      -0.269610     -4.924597      6.502205
  H      -0.904603     -6.006650      7.754178
  H      -0.769766     -5.404773     10.066429
  H       0.003102     -3.828150     11.822481
  H       0.766395     -1.538015     11.198984
  H       0.759404     -0.847502      8.806272
  H      -0.002710     -2.427245      7.054836
  N      -3.991271     -2.727012      5.035853
  N      -4.092485     -1.582092      5.657812
  H      -3.250430     -1.015125      5.752648
  H      -4.793924     -1.494858      6.393659
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.790040217385
  N      -2.504566     -3.637666      2.687364
  C      -1.902192     -4.550562      1.710244
  C      -1.850471     -5.948003      2.300911
  N      -3.088211     -6.183064      3.073825
  C      -4.246421     -6.471913      2.195642
  C      -5.531646     -6.261332      2.977206
  N      -5.382697     -5.098834      3.849308
  Mo     -3.652852     -4.241932      4.167257
  N      -2.667975     -5.190915      5.579247
  C      -2.135362     -6.534403      5.302179
  C      -2.900312     -7.178243      4.156618
  H      -2.226165     -7.186011      6.184225
  H      -1.057490     -6.475061      5.064918
  H      -3.894791     -7.487357      4.503995
  H      -2.374666     -8.072153      3.778562
  H      -6.364225     -6.129182      2.267078
  H      -5.765451     -7.157261      3.578600
  H      -4.194873     -5.769843      1.351770
  H      -4.189447     -7.498257      1.792416
  H      -0.879098     -4.231929      1.463408
  H      -2.479366     -4.529453      0.768256
  H      -1.003064     -6.028943      2.995810
  H      -1.728211     -6.719443      1.520388
  C       0.570060     -2.157292      2.362099
  N      -0.611868     -2.172441      3.226898
  C      -1.958360     -2.253856      2.667114
  C      -2.094490     -1.615474      1.276278
  C      -3.529275     -1.683042      0.809268
  C      -4.557741     -1.077752      1.545974
  C      -5.892946     -1.225486      1.168307
  C      -6.225548     -1.979436      0.039488
  C      -5.210630     -2.565094     -0.717484
  C      -3.875080     -2.414726     -0.333587
  C      -7.843949     -6.839319      5.390552
  N      -6.921066     -5.748774      5.695247
  C      -6.572092     -4.756441      4.702251
  C      -7.761027     -4.359920      3.814396
  C      -8.955060     -3.790287      4.546302
  C     -10.249342     -4.082806      4.091825
  C     -11.372861     -3.531466      4.711373
  C     -11.218136     -2.679147      5.806950
  C      -9.933779     -2.384600      6.274426
  C      -8.813684     -2.932709      5.647372
  C      -3.691676     -6.323608      8.190106
  N      -3.346685     -4.925460      7.958929
  C      -2.363936     -4.629497      6.925829
  C      -0.936095     -4.979965      7.392230
  C      -0.450180     -4.024652      8.451767
  C      -0.435462     -4.391184      9.802034
  C      -0.011641     -3.492643     10.783304
  C       0.403253     -2.208669     10.426718
  C       0.394950     -1.831112      9.082181
  C      -0.028710     -2.733573      8.104703
  H       0.671421     -3.011693      1.666168
  H       1.455410     -2.158329      3.012696
  H       0.602629     -1.233718      1.766086
  H      -0.516122     -2.898183      3.941147
  H      -2.630352     -1.692438      3.328141
  H      -1.440252     -2.115241      0.548867
  H      -1.745135     -0.573217      1.351830
  H      -4.312058     -0.486338      2.431258
  H      -6.679712     -0.747920      1.753965
  H      -7.270057     -2.098073     -0.253327
  H      -5.456433     -3.140180     -1.611724
  H      -3.084778     -2.874925     -0.931436
  H      -7.977612     -7.433130      6.304964
  H      -8.828905     -6.433619      5.121267
  H      -7.528655     -7.529656      4.586035
  H      -6.105288     -6.075205      6.212580
  H      -6.244371     -3.855896      5.238759
  H      -7.378725     -3.608972      3.101590
  H      -8.090271     -5.219861      3.213265
  H     -10.379327     -4.752839      3.237135
  H     -12.370756     -3.771976      4.337381
  H     -12.093861     -2.250918      6.296708
  H      -9.801013     -1.722811      7.133340
  H      -7.817554     -2.693514      6.030143
  H      -2.788702     -6.903373      8.402770
  H      -4.213653     -6.805240      7.343916
  H      -4.343510     -6.399144      9.069869
  H      -4.200184     -4.402181      7.761330
  H      -2.388812     -3.539256      6.804276
  H      -0.264509     -4.933785      6.518941
  H      -0.898592     -6.010476      7.775531
  H      -0.764870     -5.392821     10.085227
  H      -0.005269     -3.797234     11.830737
  H       0.738573     -1.505987     11.191629
  H       0.727674     -0.832512      8.794354
  H      -0.019346     -2.431925      7.053253
  N      -3.976114     -2.732749      5.047413
  N      -4.078651     -1.592090      5.678245
  H      -3.239464     -1.020323      5.767495
  H      -4.770020     -1.515821      6.424373
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.790481333531
  N      -2.486256     -3.639280      2.693799
  C      -1.901131     -4.549153      1.703284
  C      -1.832433     -5.943931      2.297380
  N      -3.066568     -6.185747      3.073807
  C      -4.226817     -6.474865      2.197052
  C      -5.510111     -6.270271      2.981846
  N      -5.363975     -5.104997      3.851146
  Mo     -3.634332     -4.247404      4.173087
  N      -2.657622     -5.203439      5.586108
  C      -2.111889     -6.539937      5.300704
  C      -2.874242     -7.184079      4.153503
  H      -2.194102     -7.196987      6.179668
  H      -1.035313     -6.469522      5.060584
  H      -3.867350     -7.497471      4.501060
  H      -2.345775     -8.074911      3.772350
  H      -6.345669     -6.142863      2.274280
  H      -5.738779     -7.166486      3.585229
  H      -4.180173     -5.768677      1.356227
  H      -4.167648     -7.499333      1.789154
  H      -0.885706     -4.227638      1.433093
  H      -2.498246     -4.532366      0.773886
  H      -0.983001     -6.010176      2.991233
  H      -1.703256     -6.718780      1.521443
  C       0.577749     -2.159994      2.286446
  N      -0.580480     -2.161820      3.185063
  C      -1.942516     -2.251344      2.670859
  C      -2.128651     -1.607892      1.287848
  C      -3.575850     -1.694664      0.865175
  C      -4.590594     -1.113804      1.639410
  C      -5.934496     -1.287281      1.306151
  C      -6.289964     -2.042109      0.184691
  C      -5.289545     -2.601675     -0.610472
  C      -3.945161     -2.425859     -0.270683
  C      -7.867424     -6.832723      5.343675
  N      -6.937660     -5.754653      5.671038
  C      -6.561073     -4.758740      4.692206
  C      -7.732192     -4.344047      3.787885
  C      -8.928559     -3.757819      4.501959
  C     -10.221004     -4.039130      4.032485
  C     -11.346572     -3.475108      4.636652
  C     -11.196197     -2.621137      5.731844
  C      -9.913646     -2.336509      6.213594
  C      -8.791626     -2.897554      5.601825
  C      -3.681832     -6.347757      8.190837
  N      -3.343588     -4.947981      7.964291
  C      -2.359437     -4.644372      6.935710
  C      -0.931551     -4.986895      7.407146
  C      -0.455262     -4.022505      8.462705
  C      -0.434582     -4.381785      9.814622
  C      -0.019968     -3.473211     10.790404
  C       0.379280     -2.186538     10.426692
  C       0.365150     -1.816177      9.080128
  C      -0.048953     -2.728511      8.108385
  H       0.666426     -3.027987      1.606039
  H       1.480332     -2.143725      2.912725
  H       0.590339     -1.247571      1.672063
  H      -0.459663     -2.875073      3.908948
  H      -2.595492     -1.698243      3.357630
  H      -1.489747     -2.097651      0.539915
  H      -1.789151     -0.561967      1.355419
  H      -4.327871     -0.522867      2.519975
  H      -6.710339     -0.830048      1.922021
  H      -7.341237     -2.181725     -0.073308
  H      -5.553766     -3.176370     -1.499865
  H      -3.166259     -2.866982     -0.897184
  H      -8.038451     -7.418720      6.256787
  H      -8.837011     -6.413911      5.042040
  H      -7.537845     -7.532825      4.553341
  H      -6.139651     -6.094211      6.207411
  H      -6.232893     -3.865447      5.240322
  H      -7.329120     -3.600173      3.078808
  H      -8.065967     -5.200209      3.183386
  H     -10.347154     -4.710377      3.177833
  H     -12.343012     -3.707261      4.251436
  H     -12.073459     -2.183042      6.210059
  H      -9.785027     -1.672879      7.072017
  H      -7.796710     -2.665750      5.994478
  H      -2.774773     -6.923938      8.391762
  H      -4.209183     -6.825747      7.347010
  H      -4.324172     -6.433299      9.076566
  H      -4.197656     -4.425861      7.769855
  H      -2.390645     -3.554270      6.815367
  H      -0.256059     -4.942907      6.537180
  H      -0.890745     -6.014674      7.796659
  H      -0.751876     -5.385575     10.103445
  H      -0.008339     -3.771747     11.839546
  H       0.707067     -1.476168     11.187483
  H       0.686068     -0.815400      8.787042
  H      -0.043708     -2.433461      7.055065
  N      -3.962314     -2.742972      5.058683
  N      -4.066994     -1.605748      5.696758
  H      -3.230304     -1.029784      5.780879
  H      -4.746878     -1.541289      6.454182
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.790936244432
  N      -2.470749     -3.640507      2.700945
  C      -1.909151     -4.546004      1.693263
  C      -1.818847     -5.938341      2.289062
  N      -3.046056     -6.190237      3.074057
  C      -4.211031     -6.485408      2.203870
  C      -5.489860     -6.287810      2.996170
  N      -5.347886     -5.114158      3.855363
  Mo     -3.617197     -4.255912      4.179155
  N      -2.643717     -5.217162      5.591450
  C      -2.081043     -6.544165      5.296450
  C      -2.841869     -7.191132      4.150016
  H      -2.149176     -7.206886      6.172527
  H      -1.006825     -6.459107      5.050229
  H      -3.831403     -7.512029      4.500974
  H      -2.308959     -8.076953      3.763737
  H      -6.331824     -6.172385      2.293968
  H      -5.707541     -7.181662      3.607619
  H      -4.175171     -5.777104      1.364185
  H      -4.147908     -7.508845      1.793880
  H      -0.904099     -4.220699      1.393303
  H      -2.531525     -4.533646      0.780894
  H      -0.965256     -5.987522      2.978902
  H      -1.683314     -6.716023      1.517345
  C       0.579670     -2.156279      2.214865
  N      -0.554233     -2.149930      3.145654
  C      -1.930207     -2.248189      2.676572
  C      -2.163870     -1.598698      1.303433
  C      -3.620520     -1.706877      0.918394
  C      -4.625152     -1.153550      1.726071
  C      -5.973957     -1.351562      1.428771
  C      -6.344905     -2.102885      0.310290
  C      -5.355753     -2.634199     -0.518417
  C      -4.006263     -2.434252     -0.214296
  C      -7.894552     -6.823548      5.302579
  N      -6.956693     -5.758942      5.649400
  C      -6.552705     -4.761756      4.683435
  C      -7.705734     -4.329357      3.763136
  C      -8.902816     -3.724876      4.459862
  C     -10.193091     -3.990322      3.972939
  C     -11.319569     -3.412110      4.561545
  C     -11.172857     -2.559493      5.658604
  C      -9.892486     -2.289516      6.157200
  C      -8.769611     -2.865088      5.560961
  C      -3.670561     -6.367746      8.191812
  N      -3.339560     -4.966729      7.965737
  C      -2.351664     -4.658607      6.943453
  C      -0.924821     -4.994784      7.422427
  C      -0.459252     -4.022480      8.475434
  C      -0.428228     -4.377494      9.828133
  C      -0.023060     -3.460076     10.799405
  C       0.356055     -2.169074     10.430255
  C       0.331742     -1.802924      9.082482
  C      -0.072653     -2.723844      8.115560
  H       0.659694     -3.036568      1.549516
  H       1.498539     -2.119992      2.816320
  H       0.568192     -1.254764      1.583985
  H      -0.406666     -2.852105      3.875913
  H      -2.563833     -1.704254      3.388557
  H      -1.536783     -2.075993      0.536992
  H      -1.837539     -0.548122      1.366361
  H      -4.350925     -0.565971      2.605109
  H      -6.741285     -0.916369      2.071356
  H      -7.399720     -2.261689      0.080101
  H      -5.632834     -3.205101     -1.406135
  H      -3.235911     -2.853756     -0.866172
  H      -8.102702     -7.399085      6.214464
  H      -8.847270     -6.391217      4.969442
  H      -7.553226     -7.535414      4.527770
  H      -6.176638     -6.110923      6.203927
  H      -6.223852     -3.875144      5.241805
  H      -7.282153     -3.594293      3.056629
  H      -8.045587     -5.182083      3.156395
  H     -10.315924     -4.660530      3.116656
  H     -12.314272     -3.632415      4.163340
  H     -12.050818     -2.110391      6.125234
  H      -9.767543     -1.626631      7.017043
  H      -7.776323     -2.644519      5.965970
  H      -2.760323     -6.937887      8.392700
  H      -4.194553     -6.847850      7.347812
  H      -4.311187     -6.459583      9.078168
  H      -4.193572     -4.445711      7.772033
  H      -2.387522     -3.568746      6.822565
  H      -0.244090     -4.952523      6.557002
  H      -0.881681     -6.020154      7.817100
  H      -0.729420     -5.384875     10.121369
  H      -0.002770     -3.754803     11.849575
  H       0.676079     -1.452024     11.187669
  H       0.637372     -0.798705      8.785472
  H      -0.075336     -2.433044      7.060962
  N      -3.950685     -2.757041      5.070405
  N      -4.058872     -1.622400      5.713977
  H      -3.223984     -1.043364      5.794621
  H      -4.726194     -1.570835      6.483209
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.791369987045
  N      -2.457125     -3.644505      2.705575
  C      -1.920619     -4.545872      1.681082
  C      -1.807624     -5.936065      2.277216
  N      -3.025251     -6.199396      3.074868
  C      -4.196458     -6.507274      2.215636
  C      -5.469065     -6.315643      3.017999
  N      -5.332364     -5.128716      3.860239
  Mo     -3.600468     -4.268374      4.182972
  N      -2.625611     -5.230654      5.594761
  C      -2.043437     -6.546811      5.291539
  C      -2.802646     -7.200532      4.147998
  H      -2.094189     -7.213951      6.165764
  H      -0.972331     -6.444802      5.037712
  H      -3.786563     -7.532434      4.504661
  H      -2.262799     -8.079549      3.756229
  H      -6.319463     -6.218432      2.322903
  H      -5.671551     -7.203963      3.643108
  H      -4.175592     -5.800793      1.373681
  H      -4.127990     -7.531382      1.808303
  H      -0.927150     -4.216285      1.350212
  H      -2.568849     -4.538270      0.787202
  H      -0.948144     -5.968994      2.960362
  H      -1.668100     -6.715658      1.508457
  C       0.576230     -2.154156      2.143364
  N      -0.532321     -2.140858      3.104431
  C      -1.920624     -2.247889      2.678390
  C      -2.200148     -1.592094      1.316178
  C      -3.664895     -1.713675      0.970688
  C      -4.652974     -1.182191      1.812502
  C      -6.006437     -1.397261      1.553034
  C      -6.399117     -2.143650      0.438780
  C      -5.427375     -2.651537     -0.424390
  C      -4.072847     -2.434226     -0.158090
  C      -7.918783     -6.815756      5.269253
  N      -6.973663     -5.762896      5.630548
  C      -6.544680     -4.767663      4.674157
  C      -7.679453     -4.320920      3.737350
  C      -8.876610     -3.695479      4.415229
  C     -10.164527     -3.943032      3.910329
  C     -11.291156     -3.347427      4.481413
  C     -11.147483     -2.495127      5.579134
  C      -9.869563     -2.241952      6.095103
  C      -8.746557     -2.834959      5.516118
  C      -3.658944     -6.382984      8.190493
  N      -3.334466     -4.981262      7.962777
  C      -2.340765     -4.670884      6.948433
  C      -0.916194     -5.001272      7.437777
  C      -0.463467     -4.022320      8.490323
  C      -0.421563     -4.375519      9.843087
  C      -0.027550     -3.450519     10.811854
  C       0.329188     -2.154016     10.439888
  C       0.293911     -1.789551      9.091700
  C      -0.099128     -2.717779      8.127604
  H       0.648020     -3.045773      1.492735
  H       1.510237     -2.098131      2.719410
  H       0.539491     -1.264215      1.497382
  H      -0.358971     -2.832110      3.839324
  H      -2.534128     -1.712609      3.414008
  H      -1.589423     -2.058656      0.530452
  H      -1.882630     -0.538968      1.374793
  H      -4.362531     -0.601003      2.689823
  H      -6.760246     -0.981223      2.223576
  H      -7.457946     -2.318045      0.238742
  H      -5.722199     -3.217985     -1.309284
  H      -3.316112     -2.836404     -0.836006
  H      -8.159726     -7.379622      6.180137
  H      -8.855579     -6.372064      4.908173
  H      -7.568363     -7.539838      4.509865
  H      -6.209583     -6.124103      6.201542
  H      -6.215370     -3.885723      5.239531
  H      -7.235469     -3.597198      3.031718
  H      -8.025379     -5.171327      3.130473
  H     -10.284646     -4.613210      3.053577
  H     -12.283964     -3.554337      4.069841
  H     -12.025573     -2.032732      6.032816
  H      -9.747657     -1.579325      6.955706
  H      -7.755200     -2.627536      5.934494
  H      -2.746412     -6.946103      8.400024
  H      -4.173438     -6.868833      7.344271
  H      -4.304446     -6.477552      9.072788
  H      -4.188450     -4.462025      7.766936
  H      -2.379822     -3.581313      6.826052
  H      -0.228835     -4.959106      6.578044
  H      -0.871460     -6.024833      7.836293
  H      -0.704770     -5.387372     10.138849
  H       0.001698     -3.743368     11.862417
  H       0.640095     -1.431244     11.195493
  H       0.582293     -0.780896      8.792746
  H      -0.110989     -2.428850      7.072505
  N      -3.940295     -2.773584      5.077951
  N      -4.054480     -1.640596      5.725248
  H      -3.221186     -1.058865      5.805345
  H      -4.711039     -1.601879      6.504543
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.791860737630
  N      -2.449863     -3.649340      2.708871
  C      -1.944288     -4.545863      1.665388
  C      -1.804053     -5.934267      2.259693
  N      -3.007154     -6.211749      3.076638
  C      -4.187110     -6.539934      2.235110
  C      -5.450475     -6.354259      3.052356
  N      -5.320497     -5.148314      3.868524
  Mo     -3.586472     -4.285178      4.185782
  N      -2.602914     -5.244012      5.595413
  C      -1.997291     -6.546319      5.283526
  C      -2.756316     -7.210929      4.146599
  H      -2.024134     -7.216933      6.156420
  H      -0.930877     -6.423355      5.018279
  H      -3.731233     -7.558374      4.513307
  H      -2.207231     -8.080583      3.747237
  H      -6.312573     -6.283468      2.368177
  H      -5.631058     -7.233069      3.697826
  H      -4.187715     -5.839082      1.387877
  H      -4.111287     -7.566178      1.834712
  H      -0.965648     -4.211107      1.297838
  H      -2.623171     -4.543583      0.794809
  H      -0.935299     -5.950655      2.931335
  H      -1.663895     -6.714642      1.492389
  C       0.566407     -2.149205      2.083525
  N      -0.519593     -2.134809      3.070171
  C      -1.917587     -2.248989      2.680135
  C      -2.233078     -1.585212      1.328876
  C      -3.702719     -1.715906      1.007835
  C      -4.680601     -1.198884      1.870971
  C      -6.035623     -1.419596      1.630562
  C      -6.440390     -2.156585      0.514316
  C      -5.479585     -2.649819     -0.369782
  C      -4.123293     -2.426721     -0.122549
  C      -7.939069     -6.809210      5.253382
  N      -6.986701     -5.766021      5.621152
  C      -6.538445     -4.776248      4.669189
  C      -7.658317     -4.320659      3.719097
  C      -8.852258     -3.673470      4.381587
  C     -10.138076     -3.899174      3.860154
  C     -11.261921     -3.284576      4.416320
  C     -11.118081     -2.434844      5.515851
  C      -9.842375     -2.202552      6.047749
  C      -8.722091     -2.814587      5.483451
  C      -3.650542     -6.390624      8.188603
  N      -3.330890     -4.988915      7.954041
  C      -2.327344     -4.680767      6.950254
  C      -0.907320     -5.008269      7.454489
  C      -0.468937     -4.025025      8.509353
  C      -0.415776     -4.379569      9.861456
  C      -0.033021     -3.449389     10.830050
  C       0.300936     -2.146740     10.458233
  C       0.254143     -1.780795      9.110380
  C      -0.127562     -2.713863      8.146818
  H       0.633694     -3.049322      1.444252
  H       1.513217     -2.074320      2.636458
  H       0.503979     -1.268539      1.426614
  H      -0.323918     -2.819376      3.806059
  H      -2.513163     -1.721953      3.436014
  H      -1.632948     -2.040587      0.527989
  H      -1.923766     -0.529527      1.388200
  H      -4.381121     -0.625011      2.750392
  H      -6.780640     -1.016032      2.318902
  H      -7.500246     -2.336114      0.329139
  H      -5.784217     -3.208062     -1.256486
  H      -3.374797     -2.816339     -0.817162
  H      -8.204525     -7.360676      6.164584
  H      -8.862888     -6.357176      4.871326
  H      -7.584406     -7.545179      4.507417
  H      -6.234425     -6.132326      6.204112
  H      -6.208170     -3.896315      5.237056
  H      -7.197803     -3.610480      3.010962
  H      -8.011929     -5.170563      3.115570
  H     -10.258094     -4.567418      3.001858
  H     -12.253157     -3.474866      3.992396
  H     -11.994112     -1.957819      5.958432
  H      -9.720976     -1.541986      6.909802
  H      -7.732732     -2.623451      5.914263
  H      -2.737748     -6.944990      8.422205
  H      -4.145096     -6.888916      7.336887
  H      -4.311770     -6.481589      9.059512
  H      -4.183670     -4.471601      7.750720
  H      -2.366403     -3.591386      6.824347
  H      -0.211084     -4.965549      6.602543
  H      -0.863572     -6.030773      7.855140
  H      -0.680301     -5.396482     10.157527
  H       0.005448     -3.742798     11.880387
  H       0.602797     -1.420244     11.213777
  H       0.524935     -0.767212      8.811775
  H      -0.149268     -2.424262      7.091793
  N      -3.932887     -2.795178      5.083567
  N      -4.055815     -1.663124      5.732283
  H      -3.223996     -1.079123      5.815005
  H      -4.704001     -1.636882      6.518879
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.792358423462
  N      -2.440701     -3.656764      2.711259
  C      -1.964795     -4.549722      1.651370
  C      -1.801276     -5.937177      2.242108
  N      -2.989012     -6.226709      3.079382
  C      -4.176984     -6.577188      2.256808
  C      -5.430845     -6.394151      3.088492
  N      -5.307367     -5.169066      3.876918
  Mo     -3.571520     -4.302875      4.187238
  N      -2.577439     -5.255714      5.594915
  C      -1.949800     -6.544821      5.276393
  C      -2.708582     -7.222059      4.146871
  H      -1.953155     -7.216928      6.148967
  H      -0.888494     -6.402072      4.999746
  H      -3.673487     -7.585855      4.524187
  H      -2.149750     -8.081905      3.740224
  H      -6.303708     -6.349929      2.415722
  H      -5.590160     -7.261437      3.754951
  H      -4.198508     -5.885167      1.402460
  H      -4.094054     -7.606576      1.866509
  H      -1.000523     -4.211097      1.250866
  H      -2.671184     -4.551642      0.803186
  H      -0.922676     -5.941734      2.900711
  H      -1.664393     -6.717259      1.474311
  C       0.553984     -2.152166      2.017648
  N      -0.506017     -2.133262      3.030716
  C      -1.912927     -2.253495      2.677567
  C      -2.264626     -1.581975      1.338188
  C      -3.739428     -1.714195      1.047299
  C      -4.699874     -1.205114      1.934157
  C      -6.058540     -1.426539      1.719829
  C      -6.484521     -2.155423      0.606131
  C      -5.541601     -2.639822     -0.301538
  C      -4.181453     -2.415673     -0.080509
  C      -7.957429     -6.802917      5.235497
  N      -6.998931     -5.768727      5.610467
  C      -6.531108     -4.784687      4.663270
  C      -7.634469     -4.318802      3.699378
  C      -8.827015     -3.653468      4.346361
  C     -10.109138     -3.860095      3.807564
  C     -11.231426     -3.228308      4.347710
  C     -11.090196     -2.380043      5.448592
  C      -9.818362     -2.166413      5.997691
  C      -8.699507     -2.795713      5.449324
  C      -3.641856     -6.399419      8.180582
  N      -3.326502     -4.997035      7.942964
  C      -2.312767     -4.689278      6.950650
  C      -0.897449     -5.012332      7.470685
  C      -0.475388     -4.024886      8.528558
  C      -0.415308     -4.379940      9.880296
  C      -0.045830     -3.444588     10.849494
  C       0.267663     -2.136577     10.478275
  C       0.213529     -1.769955      9.130561
  C      -0.154876     -2.707903      8.166741
  H       0.613083     -3.060914      1.390217
  H       1.513718     -2.060623      2.544781
  H       0.466170     -1.282314      1.350198
  H      -0.288754     -2.808780      3.768218
  H      -2.488623     -1.733379      3.453099
  H      -1.681290     -2.028721      0.520457
  H      -1.958504     -0.525739      1.397345
  H      -4.384275     -0.638971      2.812581
  H      -6.789058     -1.030739      2.427696
  H      -7.547321     -2.337223      0.441822
  H      -5.863164     -3.191503     -1.186450
  H      -3.447089     -2.797976     -0.793748
  H      -8.244847     -7.344642      6.145715
  H      -8.869501     -6.343153      4.835278
  H      -7.599200     -7.548237      4.500476
  H      -6.257614     -6.138481      6.205368
  H      -6.199255     -3.907313      5.234053
  H      -7.156404     -3.618703      2.993332
  H      -7.993107     -5.165767      3.094431
  H     -10.227038     -4.527222      2.948172
  H     -12.219728     -3.404130      3.910742
  H     -11.965174     -1.889696      5.879003
  H      -9.699389     -1.507334      6.861123
  H      -7.713607     -2.618974      5.893922
  H      -2.730112     -6.945233      8.439744
  H      -4.113572     -6.908648      7.321439
  H      -4.321403     -6.488122      9.037366
  H      -4.178417     -4.481497      7.731814
  H      -2.352593     -3.600135      6.822600
  H      -0.192240     -4.967229      6.626682
  H      -0.853752     -6.034065      7.872677
  H      -0.663224     -5.401127     10.176440
  H      -0.001736     -3.738010     11.899788
  H       0.558947     -1.406316     11.234375
  H       0.468342     -0.752044      8.832525
  H      -0.183429     -2.417939      7.111793
  N      -3.924269     -2.815780      5.086781
  N      -4.056976     -1.684258      5.736224
  H      -3.226245     -1.098556      5.824115
  H      -4.699405     -1.669669      6.528338
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.792933497944
  N      -2.435422     -3.666786      2.715999
  C      -1.991980     -4.556914      1.640193
  C      -1.804489     -5.944014      2.225538
  N      -2.973755     -6.245570      3.086657
  C      -4.169353     -6.623063      2.286427
  C      -5.412600     -6.441106      3.133739
  N      -5.297168     -5.194893      3.889329
  Mo     -3.559411     -4.324713      4.190220
  N      -2.548439     -5.266509      5.594763
  C      -1.899041     -6.541809      5.270621
  C      -2.658775     -7.234632      4.151548
  H      -1.876490     -7.213077      6.143921
  H      -0.844008     -6.379264      4.980073
  H      -3.611319     -7.616421      4.542382
  H      -2.089781     -8.083609      3.736660
  H      -6.296564     -6.426783      2.474536
  H      -5.548542     -7.293888      3.823556
  H      -4.213693     -5.943143      1.423428
  H      -4.077537     -7.656385      1.909473
  H      -1.043752     -4.214665      1.205919
  H      -2.726861     -4.563092      0.816736
  H      -0.913964     -5.939059      2.867684
  H      -1.674902     -6.722793      1.455595
  C       0.536730     -2.157248      1.960420
  N      -0.498552     -2.136445      2.997014
  C      -1.912972     -2.261230      2.676176
  C      -2.293918     -1.580448      1.348550
  C      -3.772801     -1.706221      1.078744
  C      -4.717830     -1.192344      1.979529
  C      -6.079670     -1.399819      1.779432
  C      -6.524198     -2.118667      0.666140
  C      -5.596856     -2.608008     -0.254816
  C      -4.233455     -2.397481     -0.048202
  C      -7.973466     -6.801092      5.227475
  N      -7.010793     -5.773380      5.605530
  C      -6.526651     -4.797126      4.660203
  C      -7.614153     -4.324961      3.682722
  C      -8.804863     -3.641215      4.313958
  C     -10.082375     -3.828123      3.757941
  C     -11.202174     -3.177969      4.281490
  C     -11.063478     -2.330632      5.383052
  C      -9.796557     -2.136391      5.949057
  C      -8.680028     -2.783913      5.417021
  C      -3.629065     -6.405065      8.172639
  N      -3.319363     -5.001709      7.931013
  C      -2.295021     -4.695627      6.949944
  C      -0.884186     -5.014678      7.485445
  C      -0.478157     -4.024948      8.547556
  C      -0.411969     -4.382066      9.898697
  C      -0.054895     -3.443305     10.869636
  C       0.239925     -2.130177     10.500314
  C       0.179224     -1.761352      9.152997
  C      -0.176839     -2.702437      8.187775
  H       0.589285     -3.073527      1.342817
  H       1.508348     -2.049561      2.462527
  H       0.423294     -1.296871      1.285079
  H      -0.262834     -2.804525      3.735361
  H      -2.469823     -1.746992      3.469125
  H      -1.725383     -2.019641      0.516072
  H      -1.987635     -0.524446      1.411040
  H      -4.387857     -0.633227      2.857663
  H      -6.797401     -1.001303      2.499031
  H      -7.589471     -2.290541      0.513220
  H      -5.932883     -3.151648     -1.139476
  H      -3.511371     -2.781454     -0.773131
  H      -8.276047     -7.334742      6.137300
  H      -8.877202     -6.336449      4.814527
  H      -7.613259     -7.553642      4.500555
  H      -6.277121     -6.142240      6.210154
  H      -6.193833     -3.920775      5.231871
  H      -7.119809     -3.635626      2.978515
  H      -7.976579     -5.169814      3.077268
  H     -10.198291     -4.494554      2.898021
  H     -12.186831     -3.338761      3.831566
  H     -11.936658     -1.826100      5.800817
  H      -9.679820     -1.478528      6.813379
  H      -7.698686     -2.622164      5.875654
  H      -2.720080     -6.940440      8.466616
  H      -4.069030     -6.928552      7.303301
  H      -4.333976     -6.489871      9.009410
  H      -4.170476     -4.489029      7.710107
  H      -2.335079     -3.606906      6.819358
  H      -0.170831     -4.965423      6.648996
  H      -0.839589     -6.036287      7.886624
  H      -0.644562     -5.407314     10.193992
  H      -0.005915     -3.738027     11.919625
  H       0.521490     -1.397630     11.257794
  H       0.419459     -0.739387      8.856409
  H      -0.211605     -2.410926      7.133053
  N      -3.919970     -2.841349      5.090796
  N      -4.067039     -1.710720      5.739844
  H      -3.238297     -1.123318      5.839511
  H      -4.710215     -1.707185      6.531432
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.793503961478
  N      -2.422490     -3.677833      2.724296
  C      -2.005668     -4.566313      1.636274
  C      -1.803471     -5.954958      2.213837
  N      -2.956786     -6.264432      3.095615
  C      -4.156861     -6.665997      2.314114
  C      -5.391825     -6.481642      3.172899
  N      -5.283422     -5.218549      3.900815
  Mo     -3.544881     -4.344366      4.194303
  N      -2.517435     -5.275278      5.595385
  C      -1.851433     -6.539906      5.267546
  C      -2.612144     -7.246903      4.158024
  H      -1.807991     -7.208737      6.142043
  H      -0.802050     -6.362208      4.964855
  H      -3.553501     -7.644176      4.560400
  H      -2.034533     -8.086228      3.735811
  H      -6.283599     -6.490856      2.524893
  H      -5.510249     -7.321115      3.881437
  H      -4.218056     -5.998883      1.442894
  H      -4.057063     -7.703113      1.951032
  H      -1.069409     -4.222492      1.178482
  H      -2.761418     -4.573137      0.832113
  H      -0.902077     -5.948949      2.840349
  H      -1.685289     -6.730603      1.439147
  C       0.517042     -2.167836      1.888185
  N      -0.486064     -2.139047      2.953048
  C      -1.908202     -2.270438      2.673131
  C      -2.327992     -1.582128      1.360922
  C      -3.813404     -1.702327      1.128987
  C      -4.732708     -1.183631      2.053247
  C      -6.100742     -1.380340      1.885779
  C      -6.577133     -2.092322      0.781775
  C      -5.676133     -2.587818     -0.161417
  C      -4.306525     -2.388430      0.012647
  C      -7.993377     -6.797549      5.200630
  N      -7.028584     -5.777253      5.589789
  C      -6.521631     -4.807039      4.651840
  C      -7.586386     -4.321960      3.656719
  C      -8.779359     -3.624346      4.268857
  C     -10.049659     -3.796355      3.692964
  C     -11.169506     -3.129680      4.195873
  C     -11.038437     -2.280377      5.296633
  C      -9.779141     -2.101573      5.882934
  C      -8.662298     -2.765175      5.371120
  C      -3.613255     -6.417254      8.158891
  N      -3.308618     -5.011946      7.921419
  C      -2.275602     -4.702664      6.950460
  C      -0.867836     -5.014923      7.499429
  C      -0.477623     -4.021123      8.563526
  C      -0.413162     -4.375120      9.915609
  C      -0.068797     -3.430973     10.886275
  C       0.214980     -2.115826     10.515262
  C       0.155724     -1.750033      9.166853
  C      -0.187698     -2.696338      8.202193
  H       0.559097     -3.094113      1.284359
  H       1.502295     -2.042381      2.357989
  H       0.374009     -1.321072      1.202695
  H      -0.228325     -2.792280      3.695855
  H      -2.441593     -1.761995      3.485775
  H      -1.783834     -2.014800      0.509218
  H      -2.020490     -0.526442      1.423733
  H      -4.377403     -0.629476      2.924324
  H      -6.797587     -0.979245      2.624055
  H      -7.646832     -2.255796      0.654492
  H      -6.037415     -3.126908     -1.038667
  H      -3.605615     -2.775844     -0.730698
  H      -8.314123     -7.327451      6.106497
  H      -8.887552     -6.326275      4.773865
  H      -7.628585     -7.553944      4.479841
  H      -6.305698     -6.144988      6.208037
  H      -6.188223     -3.935002      5.229531
  H      -7.070778     -3.636992      2.964517
  H      -7.947147     -5.159845      3.041029
  H     -10.159835     -4.464198      2.833612
  H     -12.148357     -3.278763      3.730404
  H     -11.911829     -1.762890      5.698206
  H      -9.668315     -1.442817      6.747104
  H      -7.687761     -2.614418      5.846053
  H      -2.709213     -6.943792      8.484958
  H      -4.020172     -6.949386      7.277800
  H      -4.344147     -6.502710      8.972823
  H      -4.159924     -4.502198      7.692962
  H      -2.318203     -3.614116      6.821102
  H      -0.148131     -4.960828      6.668954
  H      -0.820104     -6.036000      7.900508
  H      -0.636740     -5.401794     10.213047
  H      -0.021332     -3.723187     11.937132
  H       0.486661     -1.379426     11.272645
  H       0.387391     -0.726594      8.868628
  H      -0.221916     -2.407327      7.146603
  N      -3.915129     -2.864364      5.095966
  N      -4.079886     -1.736220      5.746381
  H      -3.254330     -1.146677      5.863102
  H      -4.728990     -1.744706      6.533688
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.794126828907
  N      -2.418199     -3.693949      2.736085
  C      -2.028608     -4.581837      1.637257
  C      -1.814092     -5.973269      2.205155
  N      -2.948806     -6.289367      3.111040
  C      -4.152626     -6.718403      2.351029
  C      -5.378486     -6.530631      3.222178
  N      -5.277735     -5.249867      3.918681
  Mo     -3.537784     -4.371496      4.200613
  N      -2.481469     -5.281920      5.594591
  C      -1.803813     -6.538044      5.265406
  C      -2.570682     -7.261818      4.171291
  H      -1.738091     -7.200447      6.143204
  H      -0.761065     -6.349090      4.945900
  H      -3.499144     -7.672386      4.590246
  H      -1.987355     -8.092965      3.741138
  H      -6.278642     -6.565393      2.587292
  H      -5.477590     -7.355084      3.950647
  H      -4.231422     -6.065944      1.470870
  H      -4.042998     -7.759548      2.004026
  H      -1.103162     -4.237618      1.158535
  H      -2.804039     -4.587658      0.852004
  H      -0.899070     -5.971958      2.811631
  H      -1.714254     -6.743990      1.423276
  C       0.494434     -2.178830      1.847830
  N      -0.486680     -2.151577      2.930134
  C      -1.913981     -2.286278      2.673940
  C      -2.352297     -1.588348      1.372774
  C      -3.841322     -1.684337      1.156543
  C      -4.740634     -1.133223      2.081904
  C      -6.113799     -1.288368      1.919882
  C      -6.614984     -1.990953      0.820217
  C      -5.733319     -2.521286     -0.122335
  C      -4.358530     -2.362969      0.046092
  C      -8.006593     -6.803566      5.202291
  N      -7.042081     -5.784641      5.589921
  C      -6.523237     -4.824496      4.650488
  C      -7.571356     -4.340297      3.640425
  C      -8.765534     -3.629409      4.234937
  C     -10.028421     -3.787708      3.642594
  C     -11.146527     -3.103462      4.125637
  C     -11.021440     -2.250142      5.223147
  C      -9.770232     -2.086174      5.826525
  C      -8.654635     -2.766564      5.333900
  C      -3.591407     -6.418871      8.147677
  N      -3.291060     -5.012352      7.910129
  C      -2.249781     -4.704472      6.946690
  C      -0.844294     -5.011632      7.507033
  C      -0.466909     -4.017933      8.575408
  C      -0.410301     -4.371633      9.928145
  C      -0.076737     -3.425703     10.901274
  C       0.203829     -2.109128     10.531687
  C       0.152082     -1.743534      9.182592
  C      -0.180382     -2.691629      8.215607
  H       0.532024     -3.109935      1.249708
  H       1.488598     -2.039262      2.294409
  H       0.327197     -1.339655      1.159639
  H      -0.217483     -2.795856      3.676009
  H      -2.431419     -1.781082      3.499193
  H      -1.825939     -2.018459      0.508446
  H      -2.034945     -0.536000      1.442019
  H      -4.365481     -0.584275      2.948470
  H      -6.795284     -0.863866      2.659700
  H      -7.689335     -2.122879      0.697742
  H      -6.113518     -3.054798     -0.995504
  H      -3.673300     -2.774394     -0.699124
  H      -8.327566     -7.333969      6.107886
  H      -8.901172     -6.330987      4.776502
  H      -7.642816     -7.559662      4.480306
  H      -6.320124     -6.142488      6.214216
  H      -6.191081     -3.951617      5.227585
  H      -7.041500     -3.661772      2.954642
  H      -7.928213     -5.176668      3.021628
  H     -10.134233     -4.458455      2.785738
  H     -12.119337     -3.241478      3.647113
  H     -11.893660     -1.718962      5.609073
  H      -9.663886     -1.425494      6.689056
  H      -7.687358     -2.626694      5.823560
  H      -2.698697     -6.934423      8.525613
  H      -3.948511     -6.966436      7.252164
  H      -4.362237     -6.498682      8.924882
  H      -4.142331     -4.506343      7.670284
  H      -2.293162     -3.616257      6.816740
  H      -0.120638     -4.949877      6.680859
  H      -0.792314     -6.033744      7.903901
  H      -0.630894     -5.399209     10.225451
  H      -0.035474     -3.717894     11.952527
  H       0.467146     -1.371747     11.291129
  H       0.381216     -0.719160      8.884921
  H      -0.209363     -2.402805      7.159478
  N      -3.919065     -2.895847      5.102438
  N      -4.108342     -1.770384      5.751412
  H      -3.285852     -1.182562      5.900122
  H      -4.776220     -1.789486      6.523159
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.794562435420
  N      -2.401417     -3.706813      2.752023
  C      -2.025803     -4.593902      1.646534
  C      -1.807501     -5.988692      2.205668
  N      -2.931255     -6.308922      3.125428
  C      -4.135204     -6.756944      2.377520
  C      -5.357322     -6.566552      3.253894
  N      -5.262731     -5.275098      3.931822
  Mo     -3.525385     -4.389809      4.209993
  N      -2.451343     -5.287394      5.598889
  C      -1.764264     -6.537925      5.269520
  C      -2.532120     -7.274085      4.184369
  H      -1.684917     -7.195296      6.149687
  H      -0.726033     -6.339947      4.940369
  H      -3.451932     -7.695425      4.611695
  H      -1.942649     -8.098527      3.749927
  H      -6.261278     -6.617286      2.625805
  H      -5.445104     -7.381400      3.994535
  H      -4.222859     -6.115981      1.490165
  H      -4.017911     -7.801247      2.043319
  H      -1.104476     -4.249421      1.160216
  H      -2.810515     -4.596185      0.870076
  H      -0.883440     -5.996440      2.798762
  H      -1.722730     -6.753887      1.416454
  C       0.468086     -2.186613      1.772203
  N      -0.478871     -2.148830      2.882866
  C      -1.912400     -2.296752      2.672888
  C      -2.396507     -1.596581      1.390108
  C      -3.892970     -1.687009      1.225992
  C      -4.756316     -1.116127      2.173177
  C      -6.136417     -1.255027      2.055873
  C      -6.680938     -1.961775      0.979753
  C      -5.835843     -2.515156      0.017576
  C      -4.454037     -2.373586      0.141507
  C      -8.030739     -6.804049      5.152399
  N      -7.069631     -5.791258      5.562283
  C      -6.520429     -4.835280      4.636941
  C      -7.536655     -4.332946      3.604066
  C      -8.736093     -3.610593      4.173707
  C      -9.989369     -3.757867      3.559121
  C     -11.108162     -3.057702      4.017498
  C     -10.993635     -2.199383      5.112384
  C      -9.752603     -2.047383      5.738518
  C      -8.635815     -2.742839      5.270007
  C      -3.571021     -6.438422      8.133204
  N      -3.274438     -5.029008      7.910124
  C      -2.229921     -4.711733      6.951250
  C      -0.824677     -5.010235      7.518390
  C      -0.456294     -4.010503      8.583570
  C      -0.415029     -4.353293      9.939560
  C      -0.088781     -3.400524     10.908564
  C       0.199479     -2.087899     10.531449
  C       0.162783     -1.733080      9.179094
  C      -0.162203     -2.688096      8.216289
  H       0.499467     -3.130016      1.191907
  H       1.474577     -2.023762      2.182193
  H       0.266099     -1.364730      1.072630
  H      -0.184056     -2.769708      3.638353
  H      -2.405193     -1.797215      3.517118
  H      -1.902957     -2.024496      0.505740
  H      -2.075771     -0.544565      1.453969
  H      -4.346076     -0.561707      3.020606
  H      -6.789186     -0.814211      2.811417
  H      -7.760021     -2.078899      0.891682
  H      -6.250019     -3.052751     -0.837224
  H      -3.798252     -2.801508     -0.620552
  H      -8.371280     -7.337753      6.049245
  H      -8.915494     -6.324614      4.712464
  H      -7.657301     -7.558070      4.433336
  H      -6.362819     -6.146361      6.205203
  H      -6.189433     -3.969360      5.225048
  H      -6.980512     -3.653311      2.940775
  H      -7.885359     -5.158661      2.967289
  H     -10.087387     -4.432260      2.704166
  H     -12.073100     -3.186722      3.521320
  H     -11.866555     -1.655779      5.478674
  H      -9.654217     -1.383573      6.599656
  H      -7.676877     -2.611016      5.777770
  H      -2.686447     -6.950952      8.535490
  H      -3.898238     -6.984846      7.225316
  H      -4.365173     -6.523196      8.886250
  H      -4.126954     -4.527330      7.666502
  H      -2.278756     -3.623434      6.826509
  H      -0.099258     -4.945937      6.694066
  H      -0.768390     -6.030884      7.917270
  H      -0.641482     -5.377550     10.243637
  H      -0.059422     -3.684723     11.962338
  H       0.457389     -1.345586     11.287884
  H       0.398144     -0.712116      8.874858
  H      -0.178634     -2.407864      7.157596
  N      -3.921710     -2.919714      5.112299
  N      -4.136443     -1.800787      5.765309
  H      -3.321905     -1.210577      5.943393
  H      -4.823197     -1.832487      6.519749
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.794916899500
  N      -2.396110     -3.720698      2.769988
  C      -2.028149     -4.606569      1.659929
  C      -1.810016     -6.004905      2.210941
  N      -2.924678     -6.328387      3.142167
  C      -4.128807     -6.789423      2.403670
  C      -5.348187     -6.598277      3.284153
  N      -5.256325     -5.300884      3.951621
  Mo     -3.522093     -4.409450      4.224010
  N      -2.422274     -5.290078      5.602163
  C      -1.734456     -6.540168      5.274146
  C      -2.509378     -7.285908      4.201058
  H      -1.644755     -7.190748      6.157624
  H      -0.700420     -6.339663      4.933124
  H      -3.422325     -7.711389      4.639135
  H      -1.919163     -8.108688      3.764192
  H      -6.255048     -6.659660      2.661077
  H      -5.426737     -7.408014      4.031909
  H      -4.221733     -6.156638      1.510820
  H      -4.006397     -7.836047      2.078720
  H      -1.106257     -4.262797      1.173285
  H      -2.817212     -4.602946      0.886864
  H      -0.876871     -6.026188      2.790144
  H      -1.742571     -6.763092      1.413059
  C       0.441808     -2.187377      1.737422
  N      -0.487053     -2.150269      2.862149
  C      -1.923192     -2.310040      2.676989
  C      -2.429911     -1.608479      1.404961
  C      -3.930267     -1.680832      1.268743
  C      -4.768547     -1.071244      2.214506
  C      -6.154012     -1.172252      2.112423
  C      -6.729047     -1.880339      1.053235
  C      -5.908847     -2.478927      0.096595
  C      -4.521527     -2.375501      0.205366
  C      -8.043949     -6.812427      5.133324
  N      -7.089770     -5.798360      5.554777
  C      -6.522923     -4.848665      4.634477
  C      -7.517207     -4.345181      3.582641
  C      -8.721423     -3.612646      4.127810
  C      -9.965467     -3.754658      3.495028
  C     -11.084721     -3.039743      3.928987
  C     -10.979984     -2.171856      5.017296
  C      -9.748660     -2.026542      5.662577
  C      -8.630775     -2.736090      5.218034
  C      -3.545732     -6.451558      8.124388
  N      -3.248616     -5.039859      7.914908
  C      -2.205718     -4.715199      6.954053
  C      -0.798671     -5.007343      7.521592
  C      -0.432318     -4.005477      8.585320
  C      -0.416150     -4.339871      9.943879
  C      -0.093073     -3.384642     10.911745
  C       0.216080     -2.077427     10.531394
  C       0.203571     -1.730741      9.176850
  C      -0.117670     -2.688529      8.214952
  H       0.475487     -3.135021      1.164754
  H       1.452743     -2.007538      2.127296
  H       0.216739     -1.375527      1.034160
  H      -0.178055     -2.753954      3.624794
  H      -2.403022     -1.814162      3.531140
  H      -1.959155     -2.039213      0.509767
  H      -2.099145     -0.559296      1.466614
  H      -4.333418     -0.512366      3.046368
  H      -6.787507     -0.698600      2.864369
  H      -7.812856     -1.966310      0.977213
  H      -6.346828     -3.021654     -0.743240
  H      -3.885954     -2.836618     -0.554629
  H      -8.384488     -7.355176      6.024948
  H      -8.929638     -6.332606      4.694434
  H      -7.664969     -7.558638      4.409306
  H      -6.389318     -6.145751      6.207897
  H      -6.195321     -3.983473      5.225508
  H      -6.945760     -3.666634      2.931794
  H      -7.856307     -5.168964      2.939098
  H     -10.056100     -4.435382      2.644324
  H     -12.042089     -3.163725      3.417582
  H     -11.853484     -1.616206      5.363588
  H      -9.657474     -1.355611      6.518776
  H      -7.679418     -2.607582      5.739260
  H      -2.674650     -6.963446      8.557055
  H      -3.839954     -6.996755      7.204666
  H      -4.367199     -6.536384      8.847648
  H      -4.102735     -4.540358      7.667199
  H      -2.259659     -3.626477      6.833483
  H      -0.075345     -4.939621      6.695199
  H      -0.738139     -6.028461      7.920033
  H      -0.658885     -5.359673     10.251036
  H      -0.082508     -3.663249     11.967105
  H       0.471737     -1.333394     11.287169
  H       0.454950     -0.714273      8.869244
  H      -0.114764     -2.414275      7.154863
  N      -3.931564     -2.944263      5.128203
  N      -4.170592     -1.830993      5.783260
  H      -3.359943     -1.247712      6.000435
  H      -4.881511     -1.873730      6.516334
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.795161120979
  N      -2.395662     -3.725428      2.784563
  C      -2.018629     -4.610115      1.676015
  C      -1.804773     -6.009327      2.225458
  N      -2.922666     -6.333592      3.152061
  C      -4.124453     -6.790082      2.407991
  C      -5.347415     -6.601390      3.283653
  N      -5.254566     -5.309459      3.962355
  Mo     -3.524949     -4.414175      4.238584
  N      -2.416746     -5.290949      5.610014
  C      -1.733936     -6.545080      5.283367
  C      -2.512543     -7.290199      4.212919
  H      -1.645456     -7.193502      6.168261
  H      -0.700417     -6.347399      4.939823
  H      -3.427212     -7.711144      4.651821
  H      -1.925274     -8.116986      3.779300
  H      -6.250784     -6.655935      2.655465
  H      -5.430426     -7.416827      4.024538
  H      -4.211460     -6.155154      1.515968
  H      -4.003320     -7.836414      2.080778
  H      -1.091227     -4.266056      1.200062
  H      -2.800919     -4.603557      0.895714
  H      -0.871826     -6.037625      2.804958
  H      -1.739340     -6.764393      1.423839
  C       0.430484     -2.174349      1.738002
  N      -0.498420     -2.140415      2.863470
  C      -1.933860     -2.313020      2.686051
  C      -2.451348     -1.616962      1.416182
  C      -3.953404     -1.684873      1.295059
  C      -4.780928     -1.053440      2.235860
  C      -6.169045     -1.138366      2.140293
  C      -6.757971     -1.854097      1.093560
  C      -5.947858     -2.478874      0.144782
  C      -4.557684     -2.391441      0.246941
  C      -8.053047     -6.815290      5.120648
  N      -7.104989     -5.798095      5.550725
  C      -6.527142     -4.852202      4.632479
  C      -7.510329     -4.351528      3.568777
  C      -8.719045     -3.614170      4.096589
  C      -9.957309     -3.759329      3.453302
  C     -11.078847     -3.038479      3.871079
  C     -10.982116     -2.161450      4.953147
  C      -9.756574     -2.013116      5.608929
  C      -8.636215     -2.728586      5.180680
  C      -3.529841     -6.461089      8.129277
  N      -3.231353     -5.048047      7.930704
  C      -2.195669     -4.718088      6.961954
  C      -0.784753     -5.009411      7.520137
  C      -0.407199     -4.005343      8.577425
  C      -0.406764     -4.331289      9.938119
  C      -0.074393     -3.375695     10.902004
  C       0.259565     -2.076193     10.516163
  C       0.262446     -1.737874      9.159764
  C      -0.068046     -2.696284      8.201462
  H       0.476286     -3.125120      1.171069
  H       1.439968     -1.979191      2.126328
  H       0.194992     -1.369056      1.029398
  H      -0.182303     -2.733442      3.631504
  H      -2.413227     -1.819508      3.542371
  H      -1.990745     -2.053167      0.518352
  H      -2.116733     -0.568488      1.470946
  H      -4.334345     -0.486714      3.056361
  H      -6.794943     -0.644464      2.885572
  H      -7.843803     -1.924431      1.021983
  H      -6.396322     -3.029176     -0.684325
  H      -3.930192     -2.872167     -0.507867
  H      -8.394176     -7.362781      6.009760
  H      -8.939248     -6.337186      4.679549
  H      -7.667335     -7.557334      4.396048
  H      -6.410023     -6.144139      6.210915
  H      -6.203451     -3.985833      5.223650
  H      -6.932953     -3.673623      2.921862
  H      -7.842923     -5.178037      2.925312
  H     -10.041739     -4.446616      2.607134
  H     -12.031490     -3.165098      3.351577
  H     -11.857491     -1.601235      5.286644
  H      -9.671413     -1.334907      6.460489
  H      -7.688503     -2.597395      5.709052
  H      -2.661295     -6.978579      8.560281
  H      -3.823081     -6.997225      7.204671
  H      -4.354574     -6.548159      8.849619
  H      -4.087031     -4.551483      7.684248
  H      -2.252704     -3.629441      6.843263
  H      -0.066989     -4.947250      6.688182
  H      -0.724838     -6.029044      7.922619
  H      -0.669027     -5.345078     10.249178
  H      -0.075745     -3.648430     11.958818
  H       0.522870     -1.331821     11.268849
  H       0.532930     -0.727634      8.847500
  H      -0.052286     -2.428206      7.140064
  N      -3.944366     -2.952783      5.144131
  N      -4.197489     -1.844296      5.802381
  H      -3.391595     -1.264808      6.043621
  H      -4.926849     -1.890237      6.516094
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.795396283454
  N      -2.400444     -3.730566      2.796604
  C      -2.012368     -4.613249      1.690203
  C      -1.797770     -6.011499      2.240975
  N      -2.919711     -6.338550      3.160487
  C      -4.119943     -6.785613      2.408957
  C      -5.347205     -6.601441      3.279276
  N      -5.252120     -5.318072      3.974834
  Mo     -3.528252     -4.419202      4.256360
  N      -2.413070     -5.293521      5.620760
  C      -1.735249     -6.551774      5.293329
  C      -2.518639     -7.294204      4.224677
  H      -1.647539     -7.199416      6.178535
  H      -0.702523     -6.355967      4.947423
  H      -3.436921     -7.706746      4.664299
  H      -1.936601     -8.127933      3.796653
  H      -6.245907     -6.644273      2.643885
  H      -5.437936     -7.426152      4.009222
  H      -4.199698     -6.144921      1.520047
  H      -4.002865     -7.830741      2.075052
  H      -1.081171     -4.266326      1.223412
  H      -2.787381     -4.607445      0.902839
  H      -0.866808     -6.039772      2.823239
  H      -1.727566     -6.765651      1.438424
  C       0.415348     -2.157858      1.741691
  N      -0.516358     -2.127114      2.865518
  C      -1.949544     -2.315452      2.694570
  C      -2.476757     -1.628247      1.423971
  C      -3.979798     -1.686033      1.320025
  C      -4.792846     -1.029997      2.256081
  C      -6.183554     -1.092346      2.166963
  C      -6.789666     -1.810871      1.132308
  C      -5.993028     -2.465750      0.192374
  C      -4.600241     -2.401624      0.288246
  C      -8.056628     -6.816830      5.123268
  N      -7.115967     -5.791583      5.554932
  C      -6.530729     -4.855150      4.630675
  C      -7.507950     -4.371359      3.553825
  C      -8.720280     -3.626262      4.060216
  C      -9.951933     -3.778088      3.406016
  C     -11.075420     -3.047901      3.801006
  C     -10.987104     -2.154913      4.870596
  C      -9.767916     -1.999718      5.537195
  C      -8.645581     -2.724628      5.131696
  C      -3.514383     -6.464063      8.142389
  N      -3.209070     -5.051181      7.951427
  C      -2.181604     -4.720726      6.973232
  C      -0.768060     -5.015899      7.520890
  C      -0.374601     -4.009991      8.571331
  C      -0.394373     -4.326672      9.933976
  C      -0.050881     -3.371997     10.894668
  C       0.314837     -2.082434     10.504565
  C       0.337840     -1.753470      9.146700
  C      -0.004262     -2.711082      8.191131
  H       0.476840     -3.110921      1.182309
  H       1.419592     -1.946694      2.132759
  H       0.172635     -1.361591      1.025817
  H      -0.192102     -2.709608      3.637447
  H      -2.430110     -1.824447      3.551657
  H      -2.028512     -2.075504      0.525509
  H      -2.134055     -0.581927      1.464996
  H      -4.332123     -0.458970      3.065045
  H      -6.800185     -0.577131      2.905516
  H      -7.877834     -1.859705      1.064676
  H      -6.455178     -3.021940     -0.625035
  H      -3.983185     -2.904557     -0.460592
  H      -8.394225     -7.364244      6.013537
  H      -8.944961     -6.346040      4.679320
  H      -7.663475     -7.558025      4.402266
  H      -6.425820     -6.136550      6.220580
  H      -6.213120     -3.981154      5.213376
  H      -6.930126     -3.701372      2.898410
  H      -7.836467     -5.209770      2.923191
  H     -10.029493     -4.476770      2.568512
  H     -12.022831     -3.179634      3.272524
  H     -11.864057     -1.586968      5.185857
  H      -9.689197     -1.307843      6.378125
  H      -7.701425     -2.586807      5.664990
  H      -2.648202     -6.989079      8.566954
  H      -3.815457     -6.990163      7.216436
  H      -4.337665     -6.549350      8.864464
  H      -4.066765     -4.555486      7.704571
  H      -2.238492     -3.631753      6.853461
  H      -0.055305     -4.964415      6.683164
  H      -0.714416     -6.034005      7.930726
  H      -0.682361     -5.332483     10.247333
  H      -0.068305     -3.637861     11.952753
  H       0.587120     -1.338312     11.254673
  H       0.632472     -0.751101      8.831071
  H       0.027198     -2.449333      7.129255
  N      -3.958313     -2.961563      5.163612
  N      -4.224976     -1.857692      5.825301
  H      -3.422395     -1.280949      6.085596
  H      -4.966362     -1.911770      6.527133
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.795529630226
  N      -2.406989     -3.734526      2.807086
  C      -2.018818     -4.614520      1.699528
  C      -1.793073     -6.010616      2.251507
  N      -2.912964     -6.343978      3.169946
  C      -4.112359     -6.792133      2.418449
  C      -5.340390     -6.612923      3.288197
  N      -5.248974     -5.329537      3.984521
  Mo     -3.529361     -4.426707      4.271222
  N      -2.410489     -5.298017      5.633162
  C      -1.728287     -6.553439      5.302632
  C      -2.511125     -7.297462      4.235190
  H      -1.635276     -7.201528      6.187177
  H      -0.697512     -6.352321      4.954470
  H      -3.429286     -7.709081      4.676022
  H      -1.928940     -8.132429      3.809696
  H      -6.237711     -6.656888      2.650994
  H      -5.430811     -7.439232      4.016802
  H      -4.193690     -6.149849      1.530686
  H      -3.994326     -7.836776      2.082281
  H      -1.092102     -4.262034      1.228099
  H      -2.796454     -4.614436      0.914996
  H      -0.862464     -6.029251      2.834418
  H      -1.715215     -6.766177      1.450944
  C       0.396402     -2.144349      1.737326
  N      -0.532807     -2.114905      2.864317
  C      -1.964611     -2.315825      2.704667
  C      -2.505001     -1.634174      1.436478
  C      -4.009352     -1.685303      1.348437
  C      -4.809459     -1.014662      2.285479
  C      -6.201318     -1.061060      2.204069
  C      -6.821848     -1.778973      1.177143
  C      -6.037826     -2.451726      0.238847
  C      -4.643686     -2.403575      0.326861
  C      -8.065543     -6.814314      5.121895
  N      -7.128940     -5.783928      5.553302
  C      -6.533682     -4.859270      4.622719
  C      -7.503076     -4.389985      3.532199
  C      -8.715505     -3.631053      4.017422
  C      -9.940820     -3.784159      3.352989
  C     -11.063941     -3.043628      3.728230
  C     -10.981588     -2.138435      4.787567
  C      -9.768592     -1.980817      5.463379
  C      -8.646713     -2.716729      5.078133
  C      -3.500327     -6.465081      8.156565
  N      -3.195310     -5.050518      7.966943
  C      -2.171306     -4.722507      6.984229
  C      -0.756773     -5.023065      7.525642
  C      -0.350078     -4.015801      8.570068
  C      -0.376151     -4.326830      9.934426
  C      -0.020118     -3.373677     10.891677
  C       0.365271     -2.091324     10.496649
  C       0.395256     -1.768310      9.137144
  C       0.040129     -2.724498      8.184742
  H       0.472188     -3.103479      1.189214
  H       1.399219     -1.912352      2.123830
  H       0.139120     -1.359422      1.012073
  H      -0.197759     -2.690092      3.637857
  H      -2.442937     -1.828208      3.565311
  H      -2.067218     -2.089029      0.536253
  H      -2.157792     -0.588771      1.465786
  H      -4.336854     -0.441788      3.086806
  H      -6.808854     -0.533163      2.941334
  H      -7.910821     -1.812424      1.114219
  H      -6.511533     -3.008819     -0.571311
  H      -4.035981     -2.918596     -0.421589
  H      -8.410549     -7.353709      6.014849
  H      -8.950442     -6.348673      4.664891
  H      -7.663982     -7.561924      4.412141
  H      -6.445166     -6.128164      6.226741
  H      -6.221055     -3.977520      5.196071
  H      -6.920840     -3.734518      2.865731
  H      -7.833475     -5.239247      2.916997
  H     -10.013686     -4.493076      2.524299
  H     -12.006388     -3.177940      3.193448
  H     -11.858385     -1.562749      5.088022
  H      -9.694817     -1.279296      6.296787
  H      -7.706757     -2.577257      5.618118
  H      -2.632362     -6.992418      8.576310
  H      -3.806171     -6.987473      7.229031
  H      -4.320250     -6.551407      8.883117
  H      -4.053806     -4.557741      7.717655
  H      -2.226374     -3.633734      6.860739
  H      -0.046802     -4.982857      6.685322
  H      -0.709673     -6.038651      7.942445
  H      -0.679710     -5.327204     10.250561
  H      -0.042995     -3.634992     11.951113
  H       0.647770     -1.348171     11.243760
  H       0.705522     -0.771774      8.818066
  H       0.078049     -2.467620      7.121577
  N      -3.970413     -2.973864      5.179332
  N      -4.250984     -1.874564      5.843351
  H      -3.455052     -1.292832      6.112902
  H      -4.997887     -1.937898      6.537550
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.795681778222
  N      -2.416320     -3.742813      2.815577
  C      -2.037850     -4.618347      1.702671
  C      -1.789967     -6.010887      2.254900
  N      -2.899962     -6.355945      3.179938
  C      -4.101677     -6.811404      2.437091
  C      -5.325787     -6.637869      3.313487
  N      -5.239539     -5.349334      4.001207
  Mo     -3.523107     -4.442873      4.289468
  N      -2.395448     -5.309869      5.647053
  C      -1.703378     -6.557731      5.308173
  C      -2.486992     -7.305363      4.244187
  H      -1.598390     -7.207633      6.189985
  H      -0.676795     -6.345934      4.954145
  H      -3.401482     -7.719549      4.690641
  H      -1.903236     -8.139159      3.818097
  H      -6.225475     -6.690436      2.679885
  H      -5.409226     -7.461599      4.046330
  H      -4.193061     -6.169620      1.549860
  H      -3.981228     -7.855696      2.100278
  H      -1.123029     -4.257215      1.214714
  H      -2.826685     -4.628133      0.929702
  H      -0.856845     -6.011391      2.833589
  H      -1.703133     -6.768635      1.457762
  C       0.357336     -2.138721      1.699185
  N      -0.553564     -2.104274      2.840807
  C      -1.984729     -2.319309      2.710669
  C      -2.552717     -1.643064      1.450533
  C      -4.058854     -1.677527      1.396027
  C      -4.829503     -0.984786      2.341823
  C      -6.223180     -1.004044      2.283319
  C      -6.874747     -1.715060      1.270691
  C      -6.119685     -2.412477      0.326279
  C      -4.723753     -2.392893      0.392015
  C      -8.073837     -6.807132      5.126815
  N      -7.141503     -5.769690      5.553515
  C      -6.531801     -4.866024      4.611482
  C      -7.488310     -4.423359      3.499682
  C      -8.698145     -3.639902      3.951433
  C      -9.914203     -3.795840      3.273260
  C     -11.034477     -3.034882      3.613855
  C     -10.958664     -2.105682      4.651755
  C      -9.754806     -1.944275      5.340608
  C      -8.635869     -2.701463      4.990307
  C      -3.475317     -6.469964      8.175614
  N      -3.171138     -5.054305      7.982686
  C      -2.148365     -4.729876      6.997834
  C      -0.734455     -5.033735      7.537508
  C      -0.322289     -4.023963      8.578932
  C      -0.366144     -4.327053      9.944883
  C      -0.007330     -3.373269     10.900701
  C       0.399319     -2.098219     10.502627
  C       0.447601     -1.783522      9.141777
  C       0.089222     -2.740426      8.190615
  H       0.444056     -3.107005      1.170651
  H       1.360601     -1.878945      2.065319
  H       0.073488     -1.375514      0.961252
  H      -0.196709     -2.666131      3.613855
  H      -2.450142     -1.836904      3.580857
  H      -2.139717     -2.110548      0.545056
  H      -2.195458     -0.600631      1.459019
  H      -4.331890     -0.413914      3.129609
  H      -6.809057     -0.459102      3.025612
  H      -7.965280     -1.724309      1.224033
  H      -6.618574     -2.966736     -0.470749
  H      -4.138218     -2.925215     -0.361978
  H      -8.428292     -7.332049      6.023698
  H      -8.952958     -6.350025      4.652546
  H      -7.663384     -7.565733      4.434438
  H      -6.467423     -6.111606      6.237274
  H      -6.226414     -3.971050      5.167629
  H      -6.897625     -3.795958      2.813812
  H      -7.825008     -5.289688      2.911788
  H      -9.981647     -4.523771      2.461255
  H     -11.969775     -3.172267      3.068915
  H     -11.833335     -1.513529      4.925294
  H      -9.686631     -1.223293      6.156750
  H      -7.702596     -2.557009      5.537353
  H      -2.604513     -6.996855      8.592377
  H      -3.786379     -6.992343      7.249285
  H      -4.290507     -6.554854      8.906756
  H      -4.031300     -4.564022      7.727890
  H      -2.202432     -3.640620      6.869620
  H      -0.024234     -5.002319      6.696488
  H      -0.693116     -6.047447      7.962180
  H      -0.687319     -5.321574     10.261886
  H      -0.044732     -3.627718     11.961385
  H       0.684037     -1.353849     11.248329
  H       0.774524     -0.792711      8.821271
  H       0.141311     -2.490058      7.126779
  N      -3.974123     -2.995853      5.201964
  N      -4.272121     -1.902782      5.870220
  H      -3.483063     -1.316695      6.151719
  H      -5.021354     -1.982954      6.560858
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.795777762544
  N      -2.421840     -3.747909      2.820238
  C      -2.050743     -4.621816      1.703965
  C      -1.789722     -6.012483      2.256082
  N      -2.892443     -6.364477      3.187067
  C      -4.095632     -6.828350      2.452008
  C      -5.315731     -6.656560      3.334628
  N      -5.234115     -5.361241      4.010832
  Mo     -3.517539     -4.453641      4.299147
  N      -2.384691     -5.318988      5.654554
  C      -1.686366     -6.562023      5.311580
  C      -2.469341     -7.312394      4.248999
  H      -1.575329     -7.213125      6.192113
  H      -0.661718     -6.344816      4.955017
  H      -3.380174     -7.731117      4.698608
  H      -1.883098     -8.142938      3.820122
  H      -6.218379     -6.719522      2.706226
  H      -5.391224     -7.474832      4.074304
  H      -4.196231     -6.189243      1.564139
  H      -3.971621     -7.872803      2.117327
  H      -1.143905     -4.256422      1.204938
  H      -2.847482     -4.637717      0.939053
  H      -0.854804     -6.001461      2.831961
  H      -1.698262     -6.771753      1.461094
  C       0.333896     -2.137825      1.673615
  N      -0.563695     -2.101096      2.825521
  C      -1.995391     -2.321516      2.713563
  C      -2.580209     -1.646961      1.459857
  C      -4.087344     -1.669339      1.426377
  C      -4.838249     -0.964706      2.379524
  C      -6.232511     -0.968187      2.338111
  C      -6.904253     -1.673436      1.334892
  C      -6.169204     -2.382767      0.383455
  C      -4.772600     -2.380167      0.432794
  C      -8.082792     -6.799885      5.127395
  N      -7.151006     -5.760186      5.550755
  C      -6.530917     -4.869350      4.602655
  C      -7.477263     -4.440310      3.477267
  C      -8.685885     -3.643557      3.910003
  C      -9.897231     -3.803128      3.225032
  C     -11.016347     -3.032420      3.546804
  C     -10.944332     -2.088948      4.572104
  C      -9.745353     -1.923727      5.267553
  C      -8.627644     -2.691395      4.936512
  C      -3.458652     -6.478219      8.184218
  N      -3.158474     -5.061025      7.988448
  C      -2.135386     -4.736265      7.004286
  C      -0.720834     -5.038132      7.543131
  C      -0.309772     -4.026683      8.583410
  C      -0.367048     -4.323202      9.950535
  C      -0.009185     -3.367860     10.904954
  C       0.410054     -2.097833     10.503802
  C       0.471991     -1.789860      9.141735
  C       0.114500     -2.748454      8.191940
  H       0.427171     -3.112515      1.156939
  H       1.338493     -1.859293      2.023704
  H       0.030553     -1.388274      0.929260
  H      -0.193747     -2.656324      3.597286
  H      -2.452088     -1.841805      3.589842
  H      -2.184099     -2.122379      0.550999
  H      -2.216394     -0.606850      1.456101
  H      -4.324582     -0.396384      3.158794
  H      -6.802979     -0.414542      3.085799
  H      -7.995384     -1.670437      1.301500
  H      -6.684695     -2.933919     -0.405385
  H      -4.202507     -2.921698     -0.326365
  H      -8.446377     -7.314982      6.026614
  H      -8.957137     -6.345848      4.640942
  H      -7.668200     -7.566554      4.446286
  H      -6.482666     -6.100042      6.241632
  H      -6.230090     -3.966928      5.149398
  H      -6.878811     -3.828615      2.783885
  H      -7.817552     -5.313938      2.902139
  H      -9.961498     -4.542745      2.423457
  H     -11.947908     -3.173453      2.997593
  H     -11.817991     -1.488950      4.831255
  H      -9.680753     -1.191994      6.074401
  H      -7.698509     -2.543020      5.488871
  H      -2.584203     -7.002113      8.597212
  H      -3.772835     -7.002646      7.259409
  H      -4.268880     -6.565049      8.920385
  H      -4.018865     -4.571978      7.731796
  H      -2.191496     -3.647337      6.873849
  H      -0.011157     -5.007365      6.701953
  H      -0.677688     -6.050834      7.969742
  H      -0.698042     -5.314010     10.269088
  H      -0.056867     -3.616848     11.966748
  H       0.694342     -1.352127     11.248221
  H       0.809313     -0.803135      8.819653
  H       0.177802     -2.504302      7.126925
  N      -3.970480     -3.008894      5.214214
  N      -4.275724     -1.917880      5.883890
  H      -3.489104     -1.332788      6.174000
  H      -5.026675     -2.004897      6.571986
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.795930603416
  N      -2.430919     -3.751651      2.821888
  C      -2.067563     -4.624877      1.702073
  C      -1.793515     -6.014038      2.253609
  N      -2.887037     -6.373662      3.193246
  C      -4.093223     -6.848564      2.469693
  C      -5.306523     -6.675859      3.362536
  N      -5.229436     -5.370459      4.021586
  Mo     -3.509037     -4.464895      4.308217
  N      -2.370036     -5.332875      5.659605
  C      -1.666817     -6.571656      5.312147
  C      -2.449430     -7.322813      4.249435
  H      -1.552423     -7.225297      6.190724
  H      -0.643049     -6.351256      4.954626
  H      -3.354845     -7.749594      4.702157
  H      -1.859805     -8.146993      3.813276
  H      -6.214585     -6.753454      2.743909
  H      -5.369700     -7.484719      4.113118
  H      -4.207048     -6.214329      1.580395
  H      -3.964782     -7.893445      2.139140
  H      -1.168953     -4.255919      1.191385
  H      -2.872815     -4.646778      0.945901
  H      -0.856439     -5.990556      2.825945
  H      -1.698150     -6.774685      1.460794
  C       0.308999     -2.139706      1.646636
  N      -0.572765     -2.102853      2.810153
  C      -2.005609     -2.323127      2.713829
  C      -2.603057     -1.648912      1.466346
  C      -4.111206     -1.653443      1.454078
  C      -4.839507     -0.940184      2.418839
  C      -6.234423     -0.926295      2.398331
  C      -6.929211     -1.620029      1.403651
  C      -6.217294     -2.335477      0.438979
  C      -4.819788     -2.352385      0.468734
  C      -8.091272     -6.786642      5.139943
  N      -7.158506     -5.743658      5.552626
  C      -6.530528     -4.869146      4.593296
  C      -7.468706     -4.460098      3.453746
  C      -8.677303     -3.652376      3.867900
  C      -9.886067     -3.824548      3.180932
  C     -11.005471     -3.045630      3.481382
  C     -10.936775     -2.080213      4.486972
  C      -9.740881     -1.903010      5.184946
  C      -8.622950     -2.679466      4.875136
  C      -3.433919     -6.488973      8.196919
  N      -3.140519     -5.072405      7.991555
  C      -2.117532     -4.747830      7.008311
  C      -0.701085     -5.043793      7.545465
  C      -0.297840     -4.031669      8.587855
  C      -0.380346     -4.319109      9.955500
  C      -0.031561     -3.360506     10.909761
  C       0.403402     -2.096178     10.506976
  C       0.490612     -1.797367      9.144339
  C       0.142522     -2.759454      8.194801
  H       0.407781     -3.119869      1.140433
  H       1.314732     -1.842411      1.977363
  H      -0.015881     -1.403869      0.898451
  H      -0.190917     -2.655123      3.577755
  H      -2.453991     -1.845221      3.595140
  H      -2.226653     -2.135419      0.554986
  H      -2.229112     -0.612520      1.449202
  H      -4.307612     -0.378817      3.190650
  H      -6.786506     -0.366562      3.155163
  H      -8.020449     -1.604950      1.387128
  H      -6.751530     -2.877701     -0.343171
  H      -4.267420     -2.900559     -0.298832
  H      -8.459729     -7.289480      6.043736
  H      -8.962994     -6.337708      4.644726
  H      -7.676379     -7.562907      4.469868
  H      -6.493469     -6.078789      6.248810
  H      -6.235701     -3.955948      5.125977
  H      -6.863892     -3.864789      2.751780
  H      -7.811863     -5.342399      2.893372
  H      -9.947014     -4.581346      2.394724
  H     -11.934775     -3.196471      2.930622
  H     -11.810133     -1.472748      4.729360
  H      -9.679785     -1.154509      5.976715
  H      -7.697303     -2.519008      5.429132
  H      -2.550213     -7.007892      8.596587
  H      -3.761346     -7.019082      7.279604
  H      -4.230129     -6.576210      8.947691
  H      -4.001080     -4.584252      7.735814
  H      -2.177455     -3.659351      6.876565
  H       0.006957     -5.005193      6.703597
  H      -0.649396     -6.057387      7.968730
  H      -0.723878     -5.305399     10.274502
  H      -0.098243     -3.601877     11.972249
  H       0.680651     -1.347787     11.251304
  H       0.840732     -0.815185      8.822212
  H       0.225345     -2.524021      7.129142
  N      -3.955379     -3.020604      5.226696
  N      -4.261641     -1.928840      5.896548
  H      -3.473287     -1.353445      6.200115
  H      -5.016162     -2.017255      6.580491
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.796047802829
  N      -2.443978     -3.756436      2.830123
  C      -2.087323     -4.629169      1.706976
  C      -1.800071     -6.017029      2.256582
  N      -2.883286     -6.385160      3.205649
  C      -4.091926     -6.872353      2.493956
  C      -5.298840     -6.698733      3.395778
  N      -5.226525     -5.383698      4.038048
  Mo     -3.503898     -4.478199      4.323853
  N      -2.353909     -5.346347      5.667811
  C      -1.645911     -6.581060      5.316372
  C      -2.428912     -7.334629      4.255455
  H      -1.526308     -7.235684      6.193778
  H      -0.624033     -6.356382      4.955939
  H      -3.327351     -7.771314      4.712512
  H      -1.835193     -8.151411      3.811330
  H      -6.211656     -6.790976      2.786771
  H      -5.349079     -7.498195      4.157036
  H      -4.218257     -6.244663      1.601830
  H      -3.958547     -7.918277      2.169319
  H      -1.195959     -4.256331      1.186563
  H      -2.900512     -4.656139      0.959170
  H      -0.859335     -5.984755      2.822739
  H      -1.704281     -6.777273      1.463628
  C       0.277213     -2.136836      1.624483
  N      -0.589499     -2.102207      2.798876
  C      -2.022912     -2.325923      2.718790
  C      -2.636236     -1.652691      1.479348
  C      -4.144556     -1.635609      1.496522
  C      -4.842611     -0.907716      2.472648
  C      -6.237395     -0.869368      2.478168
  C      -6.962578     -1.551982      1.498110
  C      -6.281378     -2.281380      0.521829
  C      -4.883550     -2.324210      0.526514
  C      -8.104288     -6.773917      5.150627
  N      -7.173370     -5.725432      5.553218
  C      -6.533648     -4.870778      4.582479
  C      -7.458338     -4.485958      3.423117
  C      -8.668290     -3.663918      3.806018
  C      -9.871879     -3.851945      3.113290
  C     -10.991608     -3.061420      3.380857
  C     -10.928836     -2.067706      4.359165
  C      -9.738759     -1.875276      5.063438
  C      -8.620371     -2.663562      4.785995
  C      -3.398613     -6.502540      8.213425
  N      -3.113141     -5.085665      8.001663
  C      -2.094824     -4.759767      7.014770
  C      -0.674427     -5.050358      7.544942
  C      -0.273382     -4.037851      8.587304
  C      -0.382671     -4.313879      9.955421
  C      -0.038103     -3.352412     10.907987
  C       0.419145     -2.096546     10.502435
  C       0.533074     -1.809147      9.139371
  C       0.189364     -2.774264      8.191533
  H       0.386144     -3.121645      1.128869
  H       1.281844     -1.817082      1.935959
  H      -0.071320     -1.416513      0.872866
  H      -0.194816     -2.649196      3.563582
  H      -2.462681     -1.850484      3.605758
  H      -2.285323     -2.151249      0.564375
  H      -2.250022     -0.621156      1.446764
  H      -4.286824     -0.353932      3.232505
  H      -6.765483     -0.298494      3.243657
  H      -8.053804     -1.520134      1.503167
  H      -6.840060     -2.816222     -0.248335
  H      -4.354892     -2.885059     -0.248514
  H      -8.478506     -7.263708      6.059555
  H      -8.973467     -6.332130      4.643801
  H      -7.685798     -7.559968      4.493970
  H      -6.512815     -6.052841      6.257682
  H      -6.246063     -3.945432      5.098601
  H      -6.843450     -3.909476      2.714131
  H      -7.800697     -5.379158      2.880065
  H      -9.927489     -4.630734      2.348399
  H     -11.916463     -3.224719      2.825781
  H     -11.802030     -1.450313      4.575956
  H      -9.683017     -1.104998      5.834616
  H      -7.699792     -2.488569      5.344184
  H      -2.507192     -7.015986      8.600819
  H      -3.736012     -7.036619      7.302371
  H      -4.182920     -6.593019      8.975956
  H      -3.975666     -4.598921      7.749605
  H      -2.158706     -3.671644      6.883124
  H       0.028422     -5.004365      6.699753
  H      -0.613662     -6.064873      7.964127
  H      -0.743870     -5.293324     10.275972
  H      -0.125039     -3.584630     11.971035
  H       0.693269     -1.346041     11.245565
  H       0.900787     -0.833809      8.815867
  H       0.292711     -2.549090      7.125427
  N      -3.947892     -3.035711      5.245070
  N      -4.259627     -1.944262      5.914622
  H      -3.471042     -1.381779      6.241645
  H      -5.025014     -2.034004      6.586362
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.796157661154
  N      -2.459525     -3.758400      2.835641
  C      -2.104342     -4.632360      1.711901
  C      -1.810157     -6.019637      2.259840
  N      -2.886364     -6.393296      3.215492
  C      -4.097168     -6.888430      2.512456
  C      -5.298979     -6.711704      3.420629
  N      -5.228558     -5.389354      4.049905
  Mo     -3.502555     -4.486892      4.336169
  N      -2.344192     -5.357577      5.672141
  C      -1.635861     -6.591622      5.319140
  C      -2.419828     -7.345052      4.258701
  H      -1.515648     -7.246911      6.196078
  H      -0.614382     -6.366596      4.957919
  H      -3.312854     -7.790109      4.718087
  H      -1.823469     -8.155313      3.806614
  H      -6.215401     -6.813983      2.819534
  H      -5.339392     -7.503397      4.190194
  H      -4.231708     -6.266907      1.617193
  H      -3.961184     -7.935647      2.193649
  H      -1.215802     -4.257578      1.187863
  H      -2.920998     -4.661883      0.967917
  H      -0.866520     -5.984373      2.821103
  H      -1.716327     -6.778681      1.465541
  C       0.261576     -2.135535      1.630859
  N      -0.602987     -2.107495      2.806560
  C      -2.037095     -2.328311      2.723622
  C      -2.648917     -1.654808      1.484905
  C      -4.156589     -1.612322      1.517119
  C      -4.831149     -0.872473      2.500544
  C      -6.225064     -0.807972      2.520604
  C      -6.972813     -1.474969      1.547276
  C      -6.315414     -2.215702      0.563427
  C      -4.918223     -2.286176      0.554494
  C      -8.111624     -6.757112      5.176347
  N      -7.181855     -5.700793      5.560583
  C      -6.539118     -4.866198      4.572785
  C      -7.460686     -4.510988      3.400822
  C      -8.675323     -3.687134      3.763655
  C      -9.877230     -3.898593      3.074203
  C     -11.000058     -3.105092      3.317882
  C     -10.942260     -2.084862      4.269298
  C      -9.754473     -1.870427      4.971747
  C      -8.632865     -2.661728      4.717529
  C      -3.366309     -6.510812      8.231399
  N      -3.088366     -5.094828      8.009220
  C      -2.076242     -4.768938      7.016499
  C      -0.651198     -5.054824      7.537121
  C      -0.250820     -4.044149      8.580902
  C      -0.386133     -4.311252      9.948416
  C      -0.044189     -3.349148     10.900939
  C       0.436242     -2.101585     10.495630
  C       0.575948     -1.823014      9.133306
  C       0.234855     -2.788825      8.185485
  H       0.380228     -3.121200      1.138593
  H       1.263286     -1.801780      1.936453
  H      -0.098366     -1.422571      0.878287
  H      -0.207619     -2.657886      3.568385
  H      -2.477712     -1.852549      3.610083
  H      -2.315251     -2.165195      0.569945
  H      -2.247413     -0.629472      1.442176
  H      -4.257242     -0.330235      3.254978
  H      -6.734050     -0.227049      3.291330
  H      -8.062771     -1.423892      1.563841
  H      -6.891916     -2.738942     -0.201332
  H      -4.407685     -2.857607     -0.224954
  H      -8.482112     -7.234376      6.093908
  H      -8.983831     -6.324943      4.665495
  H      -7.693147     -7.551854      4.529844
  H      -6.518669     -6.018379      6.267586
  H      -6.257376     -3.927300      5.068170
  H      -6.845583     -3.946263      2.682188
  H      -7.797596     -5.416813      2.875806
  H      -9.927966     -4.697279      2.329379
  H     -11.923112     -3.285900      2.764603
  H     -11.817421     -1.463948      4.466841
  H      -9.702917     -1.079309      5.721948
  H      -7.714024     -2.466451      5.271797
  H      -2.466845     -7.019003      8.605213
  H      -3.716322     -7.050749      7.328973
  H      -4.137331     -6.602226      9.007215
  H      -3.952995     -4.610480      7.762038
  H      -2.142577     -3.681142      6.884882
  H       0.044988     -4.998820      6.687464
  H      -0.580704     -6.071301      7.949037
  H      -0.765873     -5.283790     10.268517
  H      -0.150994     -3.574304     11.963619
  H       0.708332     -1.350845     11.238976
  H       0.961586     -0.854403      8.810362
  H       0.357362     -2.571394      7.119919
  N      -3.941143     -3.044254      5.258231
  N      -4.253986     -1.950854      5.925159
  H      -3.464916     -1.407497      6.281619
  H      -5.038554     -2.031739      6.574818
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.796386311683
  N      -2.451288     -3.723720      2.833423
  C      -2.092135     -4.602199      1.713763
  C      -1.805999     -5.990968      2.259976
  N      -2.886390     -6.360889      3.212423
  C      -4.102199     -6.842790      2.508908
  C      -5.301051     -6.656579      3.419355
  N      -5.218988     -5.334319      4.047107
  Mo     -3.481295     -4.455729      4.338401
  N      -2.326515     -5.344103      5.664307
  C      -1.634390     -6.585845      5.309707
  C      -2.426533     -7.324992      4.246348
  H      -1.525697     -7.245179      6.184999
  H      -0.609227     -6.373338      4.951664
  H      -3.321951     -7.767390      4.703370
  H      -1.837621     -8.135597      3.785591
  H      -6.219316     -6.751988      2.820934
  H      -5.344020     -7.447258      4.189493
  H      -4.232096     -6.219488      1.614023
  H      -3.975311     -7.890712      2.188938
  H      -1.199940     -4.230071      1.193535
  H      -2.906837     -4.629330      0.967831
  H      -0.862274     -5.965820      2.821722
  H      -1.718178     -6.747372      1.462179
  C       0.252403     -2.048797      1.657392
  N      -0.635776     -2.029767      2.814981
  C      -2.061873     -2.288329      2.702710
  C      -2.671425     -1.655108      1.443618
  C      -4.179717     -1.671413      1.459281
  C      -4.892439     -0.959615      2.436167
  C      -6.287659     -0.966625      2.454537
  C      -6.998741     -1.677954      1.485179
  C      -6.303101     -2.388372      0.505502
  C      -4.904340     -2.387509      0.498559
  C      -8.077074     -6.668953      5.253769
  N      -7.149731     -5.594308      5.589235
  C      -6.522418     -4.792424      4.564643
  C      -7.464954     -4.478551      3.397012
  C      -8.680394     -3.659735      3.763028
  C      -9.901715     -3.921096      3.125914
  C     -11.027997     -3.134666      3.373699
  C     -10.952495     -2.069769      4.274636
  C      -9.744410     -1.805369      4.925076
  C      -8.620808     -2.592485      4.669677
  C      -3.379814     -6.518526      8.196654
  N      -3.078698     -5.104568      7.999924
  C      -2.060544     -4.773251      7.015670
  C      -0.639010     -5.077616      7.535662
  C      -0.238465     -4.094430      8.604402
  C      -0.408465     -4.382056      9.963610
  C      -0.069243     -3.442755     10.939208
  C       0.443243     -2.197847     10.565827
  C       0.618175     -1.898979      9.212194
  C       0.279611     -2.842062      8.241090
  H       0.415134     -3.038542      1.186278
  H       1.235121     -1.672001      1.973484
  H      -0.119518     -1.364036      0.885406
  H      -0.242678     -2.556719      3.594244
  H      -2.534174     -1.808745      3.570716
  H      -2.306924     -2.165954      0.540529
  H      -2.307009     -0.616368      1.393461
  H      -4.347759     -0.387805      3.190907
  H      -6.825541     -0.407077      3.221541
  H      -8.088600     -1.684116      1.500571
  H      -6.850110     -2.944940     -0.257100
  H      -4.363821     -2.940369     -0.274202
  H      -8.429375     -7.118359      6.192479
  H      -8.960335     -6.259810      4.742838
  H      -7.662778     -7.481401      4.626730
  H      -6.472853     -5.882187      6.294818
  H      -6.236360     -3.836675      5.024795
  H      -6.868636     -3.926765      2.652470
  H      -7.800142     -5.402736      2.904221
  H      -9.965762     -4.754136      2.419882
  H     -11.967121     -3.355230      2.862390
  H     -11.829659     -1.452510      4.473209
  H      -9.678198     -0.978141      5.634477
  H      -7.685688     -2.357581      5.180988
  H      -2.485965     -7.049936      8.550694
  H      -3.748169     -7.034853      7.287773
  H      -4.146185     -6.613335      8.976848
  H      -3.934371     -4.601433      7.766088
  H      -2.115846     -3.683349      6.900063
  H       0.059837     -5.001773      6.690073
  H      -0.574034     -6.104618      7.919941
  H      -0.814371     -5.351851     10.259258
  H      -0.203748     -3.683850     11.995019
  H       0.712605     -1.465244     11.327675
  H       1.028814     -0.932666      8.913780
  H       0.428889     -2.609227      7.182332
  N      -3.900183     -3.010754      5.264878
  N      -4.197687     -1.913715      5.931439
  H      -3.402249     -1.393038      6.306842
  H      -4.997264     -1.975307      6.563588
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.796937831447
  N      -2.449323     -3.674371      2.814060
  C      -2.088916     -4.557882      1.700612
  C      -1.809890     -5.945575      2.249111
  N      -2.895501     -6.307568      3.196349
  C      -4.116954     -6.771672      2.492714
  C      -5.309610     -6.585162      3.411126
  N      -5.217670     -5.265701      4.039416
  Mo     -3.471692     -4.406110      4.324157
  N      -2.320447     -5.304099      5.644415
  C      -1.642779     -6.550313      5.285675
  C      -2.447319     -7.278309      4.226093
  H      -1.537625     -7.212113      6.159398
  H      -0.616724     -6.347232      4.924568
  H      -3.347242     -7.709150      4.685560
  H      -1.870594     -8.096442      3.763064
  H      -6.232004     -6.675634      2.818005
  H      -5.350267     -7.378956      4.178679
  H      -4.244174     -6.139845      1.603416
  H      -4.000338     -7.818390      2.164227
  H      -1.194223     -4.188662      1.181803
  H      -2.901946     -4.585093      0.952792
  H      -0.867280     -5.926669      2.813260
  H      -1.724460     -6.702810      1.451501
  C       0.286992     -2.030139      1.731451
  N      -0.661950     -1.957308      2.837598
  C      -2.076285     -2.238276      2.664588
  C      -2.630256     -1.646181      1.358970
  C      -4.135673     -1.702422      1.283604
  C      -4.926200     -0.982492      2.192424
  C      -6.317778     -1.022047      2.118405
  C      -6.947096     -1.777489      1.125087
  C      -6.173100     -2.496849      0.213001
  C      -4.778870     -2.459749      0.296210
  C      -7.968597     -6.623544      5.409843
  N      -7.070151     -5.505009      5.670970
  C      -6.504523     -4.726062      4.596599
  C      -7.506602     -4.463791      3.467671
  C      -8.719686     -3.659439      3.871249
  C      -9.977327     -3.996463      3.349844
  C     -11.110416     -3.238925      3.652277
  C     -11.003209     -2.123267      4.486063
  C      -9.756593     -1.778357      5.015424
  C      -8.628223     -2.541800      4.713114
  C      -3.432940     -6.534361      8.103703
  N      -3.100526     -5.118337      7.974818
  C      -2.072166     -4.763197      7.010235
  C      -0.658417     -5.092002      7.536999
  C      -0.261600     -4.150601      8.643914
  C      -0.451494     -4.486548      9.989392
  C      -0.118534     -3.586475     11.003278
  C       0.407703     -2.332755     10.683191
  C       0.603936     -1.986216      9.343731
  C       0.271718     -2.890565      8.333946
  H       0.485438     -3.042002      1.326151
  H       1.246417     -1.622148      2.077413
  H      -0.050699     -1.395390      0.903545
  H      -0.307554     -2.430750      3.667908
  H      -2.595194     -1.741125      3.495183
  H      -2.200015     -2.164103      0.489564
  H      -2.288902     -0.599832      1.307309
  H      -4.445851     -0.375995      2.964359
  H      -6.917202     -0.456336      2.833877
  H      -8.035817     -1.810546      1.070236
  H      -6.655469     -3.087173     -0.568962
  H      -4.176992     -3.015826     -0.427296
  H      -8.277563     -7.042654      6.376829
  H      -8.878916     -6.266254      4.908954
  H      -7.544889     -7.448207      4.805800
  H      -6.361888     -5.733566      6.364270
  H      -6.214452     -3.754221      5.017386
  H      -6.959592     -3.925133      2.678420
  H      -7.845581     -5.410075      3.022654
  H     -10.067411     -4.871481      2.700375
  H     -12.079429     -3.523450      3.238366
  H     -11.885406     -1.528292      4.726192
  H      -9.664075     -0.909960      5.671296
  H      -7.663074     -2.249654      5.134800
  H      -2.553187     -7.101819      8.437555
  H      -3.808478     -6.999112      7.169334
  H      -4.206892     -6.648743      8.873654
  H      -3.945894     -4.587932      7.763010
  H      -2.119829     -3.670416      6.922597
  H       0.051303     -4.993828      6.703275
  H      -0.606353     -6.131876      7.887046
  H      -0.869142     -5.463235     10.243927
  H      -0.269766     -3.865334     12.047544
  H       0.671559     -1.630617     11.475158
  H       1.026291     -1.012955      9.086264
  H       0.439438     -2.620908      7.286465
  N      -3.878665     -2.959917      5.255017
  N      -4.164182     -1.863476      5.924943
  H      -3.362355     -1.350603      6.301568
  H      -4.964722     -1.922388      6.558688
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.797315944627
  N      -2.450188     -3.667221      2.803911
  C      -2.083366     -4.549372      1.691311
  C      -1.797031     -5.934909      2.241019
  N      -2.881457     -6.303965      3.186982
  C      -4.101854     -6.768569      2.480940
  C      -5.294487     -6.588223      3.400356
  N      -5.208609     -5.266365      4.025119
  Mo     -3.463558     -4.407841      4.315831
  N      -2.312390     -5.302915      5.638095
  C      -1.629277     -6.546663      5.277344
  C      -2.429945     -7.275653      4.215048
  H      -1.521709     -7.209755      6.149105
  H      -0.603709     -6.338749      4.918069
  H      -3.328085     -7.711066      4.673704
  H      -1.850002     -8.090912      3.750358
  H      -6.216762     -6.686465      2.808161
  H      -5.328683     -7.381550      4.168793
  H      -4.231002     -6.133507      1.594196
  H      -3.982866     -7.814060      2.148865
  H      -1.188956     -4.175514      1.174104
  H      -2.894153     -4.581397      0.941486
  H      -0.855689     -5.910364      2.806778
  H      -1.705054     -6.691555      1.443621
  C       0.280163     -2.073483      1.711504
  N      -0.665365     -1.950770      2.815842
  C      -2.079978     -2.229607      2.654461
  C      -2.644595     -1.630333      1.356130
  C      -4.151225     -1.683616      1.294033
  C      -4.932821     -0.977871      2.222068
  C      -6.325212     -1.010519      2.156625
  C      -6.964347     -1.747575      1.155498
  C      -6.199325     -2.453968      0.225780
  C      -4.804413     -2.421029      0.298101
  C      -7.921049     -6.612579      5.473924
  N      -7.041473     -5.469849      5.688098
  C      -6.494393     -4.722910      4.580560
  C      -7.514342     -4.503243      3.458045
  C      -8.716962     -3.678726      3.852394
  C      -9.994034     -4.059693      3.416542
  C     -11.119396     -3.289940      3.718877
  C     -10.984638     -2.118527      4.466768
  C      -9.717690     -1.727022      4.907260
  C      -8.596754     -2.501016      4.603439
  C      -3.456349     -6.534600      8.081158
  N      -3.111106     -5.121105      7.965471
  C      -2.074718     -4.766559      7.008712
  C      -0.665343     -5.098681      7.546613
  C      -0.275061     -4.161994      8.660124
  C      -0.492618     -4.495698     10.002193
  C      -0.163909     -3.600913     11.022448
  C       0.384958     -2.354473     10.712498
  C       0.608006     -2.010048      9.376764
  C       0.280062     -2.909253      8.360515
  H       0.470238     -3.102409      1.347764
  H       1.243654     -1.658748      2.038499
  H      -0.055902     -1.470333      0.858840
  H      -0.314446     -2.401769      3.659570
  H      -2.591788     -1.733373      3.489975
  H      -2.222759     -2.142125      0.479490
  H      -2.302414     -0.584098      1.308456
  H      -4.444857     -0.384180      2.999301
  H      -6.917734     -0.454689      2.885364
  H      -8.054286     -1.773515      1.106306
  H      -6.689190     -3.026732     -0.564314
  H      -4.210438     -2.960546     -0.444159
  H      -8.219101     -6.999906      6.457008
  H      -8.838579     -6.289362      4.964110
  H      -7.485615     -7.452055      4.899728
  H      -6.324892     -5.659623      6.385836
  H      -6.207364     -3.736185      4.966438
  H      -6.980209     -3.999630      2.637494
  H      -7.864294     -5.465989      3.059430
  H     -10.105723     -4.978015      2.834376
  H     -12.103853     -3.608988      3.372572
  H     -11.860791     -1.514325      4.706872
  H      -9.602602     -0.812966      5.493177
  H      -7.614932     -2.172008      4.952229
  H      -2.583621     -7.112407      8.417717
  H      -3.829036     -6.988356      7.140380
  H      -4.237291     -6.647074      8.844559
  H      -3.951702     -4.580834      7.755196
  H      -2.119615     -3.673186      6.922584
  H       0.051608     -4.999957      6.718229
  H      -0.618695     -6.140271      7.894658
  H      -0.927189     -5.466848     10.248647
  H      -0.335800     -3.878532     12.063860
  H       0.645502     -1.656398     11.509625
  H       1.047824     -1.042593      9.127268
  H       0.469234     -2.641542      7.316496
  N      -3.879837     -2.960943      5.241617
  N      -4.174722     -1.863110      5.907447
  H      -3.378488     -1.356521      6.303659
  H      -4.987372     -1.923434      6.526323
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.797724053925
  N      -2.436921     -3.638005      2.787358
  C      -2.057455     -4.517956      1.675965
  C      -1.775710     -5.904119      2.224193
  N      -2.868777     -6.276371      3.159131
  C      -4.087043     -6.722935      2.435802
  C      -5.285446     -6.548799      3.347737
  N      -5.199064     -5.234401      3.988848
  Mo     -3.452063     -4.387697      4.295019
  N      -2.314268     -5.291139      5.621750
  C      -1.633764     -6.538093      5.257842
  C      -2.429296     -7.257774      4.184198
  H      -1.533393     -7.206532      6.125407
  H      -0.605243     -6.331192      4.907352
  H      -3.331798     -7.692952      4.634244
  H      -1.849526     -8.072821      3.718243
  H      -6.204002     -6.640553      2.748632
  H      -5.323391     -7.351918      4.105668
  H      -4.203981     -6.073925      1.557463
  H      -3.973170     -7.764770      2.089954
  H      -1.157563     -4.142805      1.169450
  H      -2.859446     -4.547959      0.916863
  H      -0.838951     -5.884994      2.797174
  H      -1.678333     -6.656970      1.423711
  C       0.301860     -2.055676      1.763040
  N      -0.688338     -1.877651      2.819854
  C      -2.090202     -2.194646      2.627765
  C      -2.639171     -1.621981      1.310658
  C      -4.142155     -1.721441      1.216314
  C      -4.966713     -1.030773      2.118282
  C      -6.356052     -1.105307      2.019270
  C      -6.949257     -1.879369      1.017486
  C      -6.141138     -2.573282      0.115512
  C      -4.749563     -2.490936      0.215729
  C      -7.844518     -6.609108      5.514662
  N      -6.990362     -5.443480      5.702306
  C      -6.475799     -4.699642      4.575285
  C      -7.531220     -4.485403      3.483692
  C      -8.716267     -3.658887      3.922744
  C     -10.017962     -4.083244      3.623958
  C     -11.128005     -3.313977      3.981431
  C     -10.952239     -2.102104      4.650500
  C      -9.659825     -1.666070      4.953026
  C      -8.554428     -2.436682      4.589948
  C      -3.528690     -6.521242      8.029918
  N      -3.151866     -5.115164      7.940387
  C      -2.095748     -4.768248      7.001554
  C      -0.699617     -5.119334      7.563855
  C      -0.315813     -4.193449      8.688716
  C      -0.573702     -4.525875     10.024326
  C      -0.246984     -3.642708     11.055671
  C       0.339740     -2.409094     10.764267
  C       0.602098     -2.065924      9.435591
  C       0.275770     -2.953407      8.408124
  H       0.525722     -3.102752      1.481353
  H       1.244432     -1.599293      2.096379
  H      -0.012507     -1.520585      0.857263
  H      -0.364327     -2.272266      3.701750
  H      -2.631391     -1.697097      3.443712
  H      -2.183493     -2.126286      0.447236
  H      -2.325014     -0.566885      1.264462
  H      -4.515819     -0.409693      2.896325
  H      -6.982513     -0.556188      2.723742
  H      -8.037021     -1.936955      0.942504
  H      -6.594090     -3.170142     -0.678122
  H      -4.123266     -3.015836     -0.510152
  H      -8.119209     -6.991955      6.506349
  H      -8.776416     -6.312696      5.014602
  H      -7.396947     -7.444551      4.943851
  H      -6.257774     -5.607177      6.392400
  H      -6.184197     -3.711182      4.950690
  H      -7.025504     -3.985824      2.642095
  H      -7.895666     -5.450303      3.104149
  H     -10.162303     -5.032178      3.101649
  H     -12.132408     -3.665311      3.739062
  H     -11.816507     -1.499210      4.933762
  H      -9.511460     -0.718028      5.472830
  H      -7.551840     -2.073113      4.824586
  H      -2.676518     -7.122445      8.378831
  H      -3.889194     -6.953274      7.074970
  H      -4.329820     -6.624856      8.773899
  H      -3.979252     -4.553576      7.730059
  H      -2.126639     -3.673596      6.920200
  H       0.033752     -5.027742      6.747979
  H      -0.674401     -6.163353      7.909202
  H      -1.036080     -5.487371     10.256639
  H      -0.449369     -3.920173     12.091607
  H       0.598889     -1.720400     11.570271
  H       1.070874     -1.108765      9.200113
  H       0.496037     -2.686322      7.370583
  N      -3.876154     -2.938931      5.214739
  N      -4.177278     -1.837260      5.874706
  H      -3.386679     -1.339444      6.291051
  H      -5.003723     -1.893964      6.475070
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.798024147131
  N      -2.432089     -3.616360      2.782041
  C      -2.045487     -4.495070      1.670398
  C      -1.763976     -5.881430      2.217638
  N      -2.861642     -6.257625      3.145910
  C      -4.078553     -6.692095      2.411612
  C      -5.280899     -6.521232      3.318387
  N      -5.194721     -5.211532      3.969253
  Mo     -3.445696     -4.373458      4.288609
  N      -2.316655     -5.285469      5.616939
  C      -1.638548     -6.534431      5.249839
  C      -2.429458     -7.246611      4.166895
  H      -1.544132     -7.207272      6.114831
  H      -0.607761     -6.327946      4.906172
  H      -3.334867     -7.683397      4.609396
  H      -1.848638     -8.059566      3.698965
  H      -6.197645     -6.608578      2.715113
  H      -5.321234     -7.329812      4.070264
  H      -4.187079     -6.032829      1.540076
  H      -3.968389     -7.730855      2.055886
  H      -1.144042     -4.119224      1.168172
  H      -2.842844     -4.525079      0.906673
  H      -0.830269     -5.862933      2.795676
  H      -1.661261     -6.632214      1.415796
  C       0.314508     -2.054394      1.817978
  N      -0.713061     -1.815832      2.826093
  C      -2.103069     -2.167668      2.614423
  C      -2.643131     -1.617910      1.283382
  C      -4.144235     -1.733177      1.175877
  C      -4.983287     -1.032548      2.056224
  C      -6.371089     -1.122475      1.946795
  C      -6.948814     -1.926095      0.959439
  C      -6.126234     -2.629935      0.078635
  C      -4.735978     -2.528580      0.186386
  C      -7.787425     -6.614920      5.533829
  N      -6.968309     -5.421425      5.704375
  C      -6.470092     -4.683539      4.564684
  C      -7.539449     -4.485157      3.482637
  C      -8.717932     -3.661327      3.943014
  C     -10.025287     -4.127504      3.756290
  C     -11.127084     -3.361667      4.146376
  C     -10.936309     -2.112155      4.736646
  C      -9.637516     -1.633688      4.926760
  C      -8.541304     -2.400334      4.530099
  C      -3.581042     -6.496138      8.002728
  N      -3.175953     -5.097200      7.926633
  C      -2.103862     -4.768273      7.000067
  C      -0.721820     -5.147032      7.579088
  C      -0.330879     -4.226288      8.705430
  C      -0.631281     -4.538069     10.037557
  C      -0.294991     -3.659179     11.069437
  C       0.344172     -2.450584     10.782627
  C       0.648708     -2.128280      9.457854
  C       0.312555     -3.011471      8.429708
  H       0.571717     -3.115294      1.634398
  H       1.235740     -1.548274      2.139865
  H       0.016727     -1.605161      0.860895
  H      -0.412742     -2.150583      3.741169
  H      -2.663850     -1.669778      3.416608
  H      -2.174327     -2.127148      0.429940
  H      -2.338088     -0.560656      1.228991
  H      -4.544934     -0.391996      2.825445
  H      -7.009198     -0.562238      2.631437
  H      -8.035219     -1.994948      0.876876
  H      -6.566654     -3.249397     -0.704565
  H      -4.099250     -3.061808     -0.524235
  H      -8.048229     -6.993883      6.530999
  H      -8.729636     -6.353913      5.033077
  H      -7.315403     -7.443531      4.972745
  H      -6.229838     -5.559484      6.393932
  H      -6.185532     -3.689630      4.929684
  H      -7.047058     -3.987552      2.631503
  H      -7.905682     -5.454311      3.115409
  H     -10.181811     -5.104736      3.292973
  H     -12.136831     -3.744455      3.989303
  H     -11.794133     -1.512359      5.044833
  H      -9.477423     -0.654740      5.381785
  H      -7.533533     -2.004227      4.670008
  H      -2.748473     -7.115230      8.367494
  H      -3.928218     -6.917016      7.037906
  H      -4.399478     -6.586664      8.729487
  H      -3.988845     -4.516280      7.713396
  H      -2.114490     -3.673066      6.917219
  H       0.022646     -5.074732      6.771446
  H      -0.724408     -6.190100      7.928703
  H      -1.133676     -5.480053     10.266279
  H      -0.530531     -3.920613     12.102596
  H       0.611248     -1.765761     11.589251
  H       1.157952     -1.191178      9.225990
  H       0.565335     -2.760685      7.395488
  N      -3.874813     -2.923601      5.203996
  N      -4.185359     -1.818083      5.856349
  H      -3.401825     -1.331275      6.297806
  H      -5.026337     -1.873458      6.436183
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.798260094323
  N      -2.428641     -3.598856      2.769860
  C      -2.028452     -4.478772      1.662559
  C      -1.750176     -5.864618      2.212192
  N      -2.854985     -6.242194      3.131507
  C      -4.068550     -6.668595      2.386638
  C      -5.276197     -6.499493      3.286496
  N      -5.192262     -5.194128      3.946498
  Mo     -3.442562     -4.359501      4.276178
  N      -2.321790     -5.278184      5.607463
  C      -1.647425     -6.530061      5.242239
  C      -2.431947     -7.236156      4.150512
  H      -1.563635     -7.205061      6.107082
  H      -0.613094     -6.326665      4.907566
  H      -3.341179     -7.674394      4.583624
  H      -1.848355     -8.047054      3.683142
  H      -6.190103     -6.582472      2.678532
  H      -5.319813     -7.312199      4.033422
  H      -4.168321     -6.002651      1.519261
  H      -3.959789     -7.705164      2.024975
  H      -1.122626     -4.103035      1.168158
  H      -2.817466     -4.510345      0.890775
  H      -0.820972     -5.846367      2.797725
  H      -1.641037     -6.614961      1.410680
  C       0.328471     -2.085901      1.879802
  N      -0.732127     -1.769622      2.830679
  C      -2.110743     -2.147173      2.596104
  C      -2.633905     -1.618270      1.249298
  C      -4.134009     -1.732350      1.129552
  C      -4.976463     -1.002996      1.982255
  C      -6.363686     -1.095456      1.869775
  C      -6.938382     -1.932647      0.909110
  C      -6.112475     -2.663310      0.053678
  C      -4.722268     -2.557022      0.162277
  C      -7.738591     -6.632525      5.538789
  N      -6.952531     -5.414317      5.696738
  C      -6.468455     -4.676435      4.550444
  C      -7.549263     -4.480928      3.477176
  C      -8.722574     -3.669629      3.970660
  C     -10.027392     -4.169562      3.882232
  C     -11.119467     -3.414713      4.318509
  C     -10.920608     -2.142367      4.855435
  C      -9.623627     -1.629750      4.947170
  C      -8.537863     -2.386376      4.506711
  C      -3.622414     -6.470629      7.976796
  N      -3.199683     -5.076446      7.906868
  C      -2.113456     -4.762775      6.992308
  C      -0.745196     -5.164435      7.588098
  C      -0.351990     -4.247049      8.716186
  C      -0.697342     -4.535582     10.042859
  C      -0.358566     -3.658270     11.074887
  C       0.329001     -2.474794     10.794265
  C       0.679085     -2.176189      9.475414
  C       0.340055     -3.057759      8.447000
  H       0.602988     -3.155939      1.808552
  H       1.234075     -1.538340      2.176838
  H       0.053419     -1.734396      0.876311
  H      -0.462098     -2.041605      3.776270
  H      -2.689742     -1.646840      3.383432
  H      -2.157329     -2.140029      0.407657
  H      -2.325910     -0.562748      1.184650
  H      -4.540275     -0.340943      2.734339
  H      -7.004409     -0.508660      2.529253
  H      -8.023921     -2.004030      0.825514
  H      -6.549977     -3.309069     -0.709697
  H      -4.083324     -3.113628     -0.528222
  H      -7.983705     -7.011192      6.540317
  H      -8.691053     -6.404364      5.041364
  H      -7.245332     -7.451546      4.982620
  H      -6.208418     -5.532999      6.383108
  H      -6.192591     -3.679146      4.913817
  H      -7.067496     -3.968289      2.629171
  H      -7.913380     -5.448075      3.103011
  H     -10.191243     -5.163231      3.457307
  H     -12.128455     -3.822784      4.236456
  H     -11.771108     -1.551191      5.198172
  H      -9.458030     -0.632548      5.359201
  H      -7.531224     -1.966947      4.568555
  H      -2.805525     -7.098948      8.359768
  H      -3.952451     -6.889267      7.005078
  H      -4.456483     -6.551383      8.686636
  H      -4.001214     -4.483103      7.688733
  H      -2.106900     -3.667697      6.907466
  H       0.010211     -5.108161      6.790259
  H      -0.771862     -6.205725      7.940717
  H      -1.237667     -5.457450     10.266958
  H      -0.630123     -3.901115     12.103696
  H       0.598262     -1.791767     11.601368
  H       1.226116     -1.259326      9.248411
  H       0.627823     -2.825707      7.417783
  N      -3.875301     -2.907677      5.185763
  N      -4.195435     -1.796457      5.825361
  H      -3.420639     -1.322247      6.295302
  H      -5.054270     -1.844987      6.378819
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.798383230273
  N      -2.434396     -3.584742      2.758052
  C      -2.031576     -4.462749      1.650576
  C      -1.746742     -5.847284      2.200062
  N      -2.849858     -6.230392      3.118483
  C      -4.063258     -6.658521      2.375095
  C      -5.269712     -6.494340      3.277851
  N      -5.189689     -5.189046      3.938117
  Mo     -3.440761     -4.351121      4.267342
  N      -2.318647     -5.272719      5.596136
  C      -1.643003     -6.522209      5.229103
  C      -2.424625     -7.225663      4.134143
  H      -1.562405     -7.199388      6.092859
  H      -0.607718     -6.317612      4.897860
  H      -3.333249     -7.668289      4.564094
  H      -1.837669     -8.033035      3.664973
  H      -6.184684     -6.579236      2.671982
  H      -5.309184     -7.307709      4.024183
  H      -4.166385     -5.990532      1.509734
  H      -3.952427     -7.693806      2.010752
  H      -1.128765     -4.083998      1.153326
  H      -2.821410     -4.498859      0.879860
  H      -0.818290     -5.822716      2.786854
  H      -1.632541     -6.597646      1.399310
  C       0.331760     -2.123732      1.945214
  N      -0.753207     -1.737028      2.841430
  C      -2.123492     -2.130479      2.587296
  C      -2.634657     -1.607623      1.232121
  C      -4.133770     -1.720232      1.101924
  C      -4.977516     -0.977145      1.941538
  C      -6.364093     -1.072228      1.829255
  C      -6.937069     -1.921655      0.878324
  C      -6.109845     -2.663560      0.033544
  C      -4.720175     -2.557633      0.144492
  C      -7.693814     -6.634578      5.576251
  N      -6.935857     -5.394422      5.704168
  C      -6.466810     -4.674432      4.541546
  C      -7.558885     -4.501453      3.474156
  C      -8.725896     -3.686384      3.976644
  C     -10.023558     -4.211651      3.982779
  C     -11.104813     -3.453775      4.440102
  C     -10.902685     -2.151538      4.899171
  C      -9.613176     -1.611965      4.892568
  C      -8.537919     -2.373199      4.435490
  C      -3.646717     -6.457300      7.947562
  N      -3.211362     -5.065962      7.886496
  C      -2.113964     -4.759679      6.983105
  C      -0.755564     -5.177603      7.589632
  C      -0.362397     -4.265429      8.722148
  C      -0.744699     -4.537716     10.042179
  C      -0.406391     -3.663993     11.077075
  C       0.318589     -2.500715     10.806152
  C       0.707084     -2.219198      9.494283
  C       0.368300     -3.097297      8.462842
  H       0.616398     -3.193104      1.979465
  H       1.225904     -1.541254      2.209303
  H       0.074544     -1.867628      0.908761
  H      -0.510878     -1.954226      3.808700
  H      -2.714749     -1.632969      3.366937
  H      -2.151867     -2.133113      0.396522
  H      -2.324731     -0.553054      1.166706
  H      -4.541671     -0.305801      2.685858
  H      -7.005962     -0.475235      2.478926
  H      -8.022278     -1.995676      0.795199
  H      -6.546187     -3.320207     -0.721486
  H      -4.080125     -3.124050     -0.536909
  H      -7.929666     -6.994101      6.586900
  H      -8.651507     -6.442142      5.074359
  H      -7.181723     -7.454922      5.040306
  H      -6.186927     -5.485402      6.389096
  H      -6.200497     -3.667927      4.887185
  H      -7.085963     -3.996600      2.617514
  H      -7.924099     -5.474071      3.115649
  H     -10.191179     -5.228590      3.618585
  H     -12.108295     -3.882692      4.434887
  H     -11.745154     -1.557660      5.256628
  H      -9.446382     -0.591169      5.242042
  H      -7.536620     -1.935905      4.422791
  H      -2.840352     -7.093515      8.339954
  H      -3.966335     -6.871478      6.970008
  H      -4.490188     -6.533893      8.646382
  H      -4.004853     -4.463265      7.665818
  H      -2.096372     -3.664692      6.899684
  H       0.008341     -5.129627      6.799988
  H      -0.798125     -6.218505      7.941115
  H      -1.314968     -5.443202     10.258536
  H      -0.707933     -3.893371     12.100670
  H       0.587364     -1.820549     11.615789
  H       1.284212     -1.318931      9.275369
  H       0.687029     -2.880049      7.439348
  N      -3.875609     -2.900921      5.177673
  N      -4.205106     -1.787622      5.809065
  H      -3.439203     -1.323949      6.304364
  H      -5.078534     -1.833475      6.340356
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.798453596771
  N      -2.439370     -3.589708      2.759373
  C      -2.038928     -4.466950      1.651482
  C      -1.752341     -5.851478      2.200598
  N      -2.852880     -6.234734      3.121455
  C      -4.066624     -6.668513      2.382850
  C      -5.271597     -6.505209      3.288061
  N      -5.191773     -5.200068      3.948623
  Mo     -3.444642     -4.354394      4.270520
  N      -2.317682     -5.274512      5.597155
  C      -1.641122     -6.522576      5.230660
  C      -2.423618     -7.227596      4.137663
  H      -1.560551     -7.199278      6.094909
  H      -0.605998     -6.318222      4.898448
  H      -3.330640     -7.671836      4.569190
  H      -1.835421     -8.034134      3.668379
  H      -6.187243     -6.588706      2.683121
  H      -5.311465     -7.318668      4.034260
  H      -4.174266     -6.003829      1.515414
  H      -3.953348     -7.704488      2.021125
  H      -1.137422     -4.087821      1.151931
  H      -2.830859     -4.503955      0.882748
  H      -0.822802     -5.825062      2.785680
  H      -1.639115     -6.602402      1.400313
  C       0.327469     -2.173040      1.943235
  N      -0.742714     -1.758892      2.845649
  C      -2.118690     -2.137262      2.596243
  C      -2.631477     -1.601705      1.246149
  C      -4.132377     -1.698400      1.124924
  C      -4.961179     -0.943564      1.969222
  C      -6.349545     -1.024275      1.869154
  C      -6.939085     -1.868899      0.924192
  C      -6.126896     -2.621204      0.073891
  C      -4.735425     -2.531425      0.174074
  C      -7.707349     -6.644356      5.567241
  N      -6.948675     -5.405324      5.701922
  C      -6.471522     -4.684157      4.544483
  C      -7.554226     -4.506581      3.467034
  C      -8.728780     -3.694180      3.957069
  C     -10.026248     -4.220483      3.937152
  C     -11.115976     -3.466464      4.379755
  C     -10.923247     -2.166525      4.849767
  C      -9.634137     -1.626018      4.869598
  C      -8.550057     -2.383551      4.427120
  C      -3.625212     -6.463327      7.959711
  N      -3.200012     -5.069094      7.891232
  C      -2.107768     -4.758516      6.982794
  C      -0.744877     -5.169331      7.583776
  C      -0.350890     -4.252334      8.712560
  C      -0.726257     -4.523054     10.034731
  C      -0.388280     -3.644983     11.065976
  C       0.329519     -2.478776     10.788900
  C       0.711616     -2.198890      9.474803
  C       0.373309     -3.081445      8.447146
  H       0.593074     -3.247137      1.988967
  H       1.233850     -1.601538      2.188576
  H       0.062015     -1.926610      0.906724
  H      -0.498028     -1.977788      3.811737
  H      -2.701790     -1.639671      3.381865
  H      -2.158257     -2.127907      0.405509
  H      -2.311421     -0.550053      1.185020
  H      -4.511470     -0.274562      2.707309
  H      -6.979310     -0.418885      2.523079
  H      -8.025631     -1.932699      0.850633
  H      -6.576539     -3.273818     -0.676804
  H      -4.106636     -3.106162     -0.510780
  H      -7.954673     -7.001843      6.575849
  H      -8.658855     -6.450947      5.054370
  H      -7.190871     -7.466130      5.037599
  H      -6.204444     -5.498560      6.391809
  H      -6.206756     -3.677985      4.893402
  H      -7.071008     -3.996239      2.619536
  H      -7.913985     -5.477356      3.098137
  H     -10.187124     -5.235242      3.563887
  H     -12.118708     -3.896659      4.354947
  H     -11.772474     -1.575093      5.195097
  H      -9.475134     -0.606846      5.227449
  H      -7.549546     -1.944815      4.436578
  H      -2.811046     -7.092249      8.347359
  H      -3.949399     -6.883275      6.986124
  H      -4.462316     -6.545213      8.665445
  H      -3.998564     -4.472793      7.671739
  H      -2.095182     -3.663682      6.899138
  H       0.015603     -5.118804      6.791158
  H      -0.780300     -6.209769      7.937021
  H      -1.291449     -5.430531     10.255917
  H      -0.684544     -3.873047     12.091376
  H       0.597627     -1.794880     11.595587
  H       1.283405     -1.296360      9.251179
  H       0.687218     -2.865850      7.422024
  N      -3.877696     -2.905752      5.183798
  N      -4.207371     -1.792447      5.813780
  H      -3.444796     -1.335067      6.320075
  H      -5.088605     -1.831297      6.332594
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.798496671731
  N      -2.450125     -3.589435      2.767202
  C      -2.055478     -4.462191      1.654443
  C      -1.762472     -5.847387      2.198792
  N      -2.858152     -6.235660      3.122999
  C      -4.073010     -6.673891      2.389499
  C      -5.274916     -6.516050      3.299897
  N      -5.196298     -5.211438      3.961858
  Mo     -3.451502     -4.359132      4.278131
  N      -2.317450     -5.278689      5.598776
  C      -1.637682     -6.523139      5.227984
  C      -2.421853     -7.228627      4.136581
  H      -1.552512     -7.201536      6.090317
  H      -0.604168     -6.315525      4.892761
  H      -3.325775     -7.676573      4.570686
  H      -1.832556     -8.032707      3.664084
  H      -6.191980     -6.599916      2.697269
  H      -5.311687     -7.331065      4.044576
  H      -4.187662     -6.009883      1.522356
  H      -3.956720     -7.709381      2.026907
  H      -1.158728     -4.079859      1.148851
  H      -2.853160     -4.499876      0.891560
  H      -0.830772     -5.818781      2.780367
  H      -1.649969     -6.596271      1.396539
  C       0.321915     -2.185339      1.988204
  N      -0.755353     -1.759512      2.877045
  C      -2.129913     -2.136398      2.613624
  C      -2.633679     -1.592320      1.263080
  C      -4.133689     -1.691081      1.131556
  C      -4.968299     -0.937468      1.971678
  C      -6.356037     -1.017917      1.862013
  C      -6.938738     -1.861372      0.911753
  C      -6.120744     -2.612641      0.066085
  C      -4.730124     -2.522850      0.175468
  C      -7.724689     -6.646972      5.568040
  N      -6.962452     -5.410668      5.706070
  C      -6.477442     -4.691771      4.551015
  C      -7.553341     -4.510801      3.467109
  C      -8.729531     -3.694172      3.945454
  C     -10.028604     -4.215973      3.908961
  C     -11.121170     -3.458732      4.338709
  C     -10.929754     -2.160175      4.812903
  C      -9.639109     -1.624472      4.849354
  C      -8.552054     -2.384988      4.418820
  C      -3.610847     -6.468890      7.971215
  N      -3.187602     -5.074490      7.898716
  C      -2.101392     -4.761964      6.983399
  C      -0.733252     -5.168633      7.574994
  C      -0.332566     -4.248677      8.699209
  C      -0.698555     -4.516780     10.024438
  C      -0.353992     -3.636234     11.051530
  C       0.360838     -2.470103     10.766797
  C       0.733715     -2.192855      9.449425
  C       0.388990     -3.077891      8.425970
  H       0.583624     -3.259515      2.049928
  H       1.227192     -1.611707      2.232850
  H       0.064193     -1.951512      0.946710
  H      -0.522000     -1.975806      3.846338
  H      -2.719332     -1.643156      3.397183
  H      -2.153131     -2.112187      0.422735
  H      -2.315487     -0.539701      1.211547
  H      -4.523157     -0.267947      2.712040
  H      -6.989986     -0.413601      2.512803
  H      -8.024985     -1.925248      0.830025
  H      -6.565289     -3.262787     -0.689739
  H      -4.096445     -3.094630     -0.507317
  H      -7.986942     -6.997778      6.575140
  H      -8.667874     -6.451360      5.041056
  H      -7.204932     -7.473630      5.049119
  H      -6.223162     -5.504038      6.401594
  H      -6.211484     -3.685792      4.900009
  H      -7.062113     -4.002672      2.622613
  H      -7.913436     -5.480553      3.096165
  H     -10.188619     -5.229587      3.532683
  H     -12.124848     -3.885717      4.301536
  H     -11.781048     -1.565926      5.148324
  H      -9.481332     -0.606247      5.210092
  H      -7.550658     -1.948931      4.441125
  H      -2.791752     -7.097233      8.349622
  H      -3.946034     -6.888737      7.001403
  H      -4.440055     -6.551993      8.686147
  H      -3.988923     -4.479858      7.683436
  H      -2.091716     -3.667096      6.900340
  H       0.021721     -5.117168      6.776864
  H      -0.763038     -6.208877      7.929749
  H      -1.261303     -5.424277     10.251596
  H      -0.642508     -3.862439     12.079543
  H       0.633848     -1.784059     11.570133
  H       1.303386     -1.290489      9.219932
  H       0.696623     -2.865084      7.398208
  N      -3.885525     -2.914550      5.197374
  N      -4.216706     -1.803527      5.829860
  H      -3.458707     -1.352838      6.348861
  H      -5.105794     -1.838362      6.335576
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.798531188483
  N      -2.459455     -3.589722      2.771128
  C      -2.070235     -4.459532      1.654410
  C      -1.771404     -5.845141      2.195097
  N      -2.862533     -6.237536      3.123034
  C      -4.078385     -6.680005      2.394021
  C      -5.277336     -6.526181      3.308987
  N      -5.199482     -5.221147      3.970376
  Mo     -3.456621     -4.363890      4.282306
  N      -2.316159     -5.281331      5.597909
  C      -1.634078     -6.523702      5.224485
  C      -2.419859     -7.230320      4.134794
  H      -1.544873     -7.202956      6.085672
  H      -0.601973     -6.313764      4.886494
  H      -3.320910     -7.681175      4.571756
  H      -1.830072     -8.032439      3.659492
  H      -6.195816     -6.612015      2.708881
  H      -5.310263     -7.341549      4.053415
  H      -4.199093     -6.017391      1.526643
  H      -3.959528     -7.715369      2.031579
  H      -1.177617     -4.074634      1.143295
  H      -2.873164     -4.497672      0.897121
  H      -0.837380     -5.815337      2.772895
  H      -1.660405     -6.592150      1.390884
  C       0.317513     -2.209656      2.024173
  N      -0.763472     -1.764103      2.899269
  C      -2.137530     -2.136927      2.624887
  C      -2.633576     -1.583916      1.275077
  C      -4.133028     -1.685198      1.136894
  C      -4.972176     -0.939416      1.979717
  C      -6.359590     -1.022709      1.865468
  C      -6.937096     -1.862015      0.908434
  C      -6.114648     -2.605099      0.060005
  C      -4.724499     -2.511971      0.173467
  C      -7.737386     -6.652053      5.557941
  N      -6.974708     -5.417375      5.704675
  C      -6.481428     -4.697262      4.554200
  C      -7.551913     -4.509590      3.466505
  C      -8.727080     -3.689897      3.940339
  C     -10.027759     -4.207239      3.895873
  C     -11.120266     -3.446466      4.319688
  C     -10.926800     -2.149332      4.796866
  C      -9.634361     -1.618834      4.842131
  C      -8.547392     -2.382660      4.416822
  C      -3.593166     -6.478237      7.974342
  N      -3.175928     -5.082605      7.902023
  C      -2.096481     -4.763493      6.981555
  C      -0.722370     -5.160918      7.565669
  C      -0.321595     -4.238917      8.688242
  C      -0.680377     -4.509408     10.014926
  C      -0.336415     -3.627075     11.040852
  C       0.370093     -2.456600     10.753294
  C       0.735176     -2.176628      9.434345
  C       0.391249     -3.063443      8.412101
  H       0.566382     -3.285771      2.100858
  H       1.226417     -1.641874      2.268590
  H       0.069609     -1.985694      0.978024
  H      -0.542109     -1.977838      3.872000
  H      -2.731033     -1.645223      3.406240
  H      -2.147334     -2.095925      0.433167
  H      -2.317816     -0.530184      1.234406
  H      -4.530532     -0.273223      2.725130
  H      -6.996722     -0.424922      2.518971
  H      -8.022949     -1.928542      0.822776
  H      -6.555291     -3.250754     -0.701835
  H      -4.087182     -3.076461     -0.511957
  H      -8.017387     -6.999341      6.561471
  H      -8.670676     -6.454798      5.014124
  H      -7.210833     -7.481183      5.049469
  H      -6.241205     -5.510925      6.406290
  H      -6.213032     -3.693073      4.906042
  H      -7.055158     -4.001997      2.624417
  H      -7.913996     -5.477334      3.092495
  H     -10.189335     -5.219853      3.517636
  H     -12.125303     -3.869756      4.275778
  H     -11.777796     -1.552214      5.127961
  H      -9.474906     -0.601825      5.205375
  H      -7.544785     -1.949554      4.444798
  H      -2.768331     -7.104686      8.343438
  H      -3.936325     -6.896380      7.006731
  H      -4.415825     -6.565986      8.696374
  H      -3.981255     -4.491634      7.691252
  H      -2.093807     -3.668462      6.899664
  H       0.027972     -5.103186      6.763412
  H      -0.742453     -6.201810      7.919548
  H      -1.236537     -5.420371     10.244420
  H      -0.618637     -3.855523     12.070086
  H       0.642476     -1.769064     11.555604
  H       1.297954     -1.270557      9.202506
  H       0.692505     -2.848293      7.383047
  N      -3.892152     -2.920982      5.203683
  N      -4.223727     -1.810341      5.836275
  H      -3.471858     -1.369220      6.371950
  H      -5.123210     -1.837002      6.323597
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.798572374075
  N      -2.475933     -3.587069      2.784243
  C      -2.095697     -4.452080      1.660545
  C      -1.787588     -5.838711      2.193959
  N      -2.870994     -6.238501      3.128197
  C      -4.088956     -6.686557      2.406135
  C      -5.283278     -6.537875      3.328166
  N      -5.206291     -5.231677      3.987437
  Mo     -3.465262     -4.370054      4.295728
  N      -2.313710     -5.285498      5.601638
  C      -1.627685     -6.523778      5.221409
  C      -2.417246     -7.231834      4.135209
  H      -1.529158     -7.204723      6.080261
  H      -0.598892     -6.308180      4.877033
  H      -3.313345     -7.687384      4.577414
  H      -1.827468     -8.030313      3.653982
  H      -6.204484     -6.627982      2.732731
  H      -5.309216     -7.352827      4.073203
  H      -4.218354     -6.025265      1.539095
  H      -3.967063     -7.721530      2.043389
  H      -1.209854     -4.062906      1.140915
  H      -2.906971     -4.489784      0.912263
  H      -0.849604     -5.807702      2.765258
  H      -1.679471     -6.582040      1.385960
  C       0.305832     -2.231641      2.076912
  N      -0.780990     -1.764347      2.933802
  C      -2.153689     -2.134389      2.645705
  C      -2.638802     -1.574065      1.294907
  C      -4.136746     -1.682806      1.143355
  C      -4.987386     -0.948126      1.984469
  C      -6.373463     -1.039063      1.858311
  C      -6.937969     -1.876296      0.891802
  C      -6.104115     -2.608047      0.044866
  C      -4.715360     -2.506280      0.169388
  C      -7.766481     -6.652320      5.542549
  N      -7.001764     -5.420772      5.701943
  C      -6.491075     -4.700219      4.559170
  C      -7.548920     -4.503330      3.461268
  C      -8.724983     -3.679074      3.924052
  C     -10.028322     -4.187015      3.855729
  C     -11.122202     -3.421653      4.267946
  C     -10.927176     -2.129696      4.758237
  C      -9.632013     -1.609164      4.828147
  C      -8.543742     -2.377376      4.413757
  C      -3.554538     -6.498107      7.988200
  N      -3.150280     -5.098857      7.915462
  C      -2.084838     -4.767555      6.983622
  C      -0.700023     -5.151738      7.551262
  C      -0.296215     -4.228868      8.671923
  C      -0.638559     -4.506434     10.001551
  C      -0.292576     -3.623424     11.026354
  C       0.399146     -2.445155     10.734690
  C       0.747204     -2.157839      9.412740
  C       0.401396     -3.045274      8.391604
  H       0.535955     -3.310942      2.165047
  H       1.219680     -1.675565      2.329269
  H       0.075141     -2.011832      1.025775
  H      -0.575343     -1.976465      3.910601
  H      -2.753367     -1.643558      3.422842
  H      -2.142027     -2.076107      0.453042
  H      -2.328919     -0.518269      1.266527
  H      -4.555659     -0.283928      2.737420
  H      -7.019310     -0.449767      2.510765
  H      -8.022633     -1.949309      0.796743
  H      -6.534684     -3.251542     -0.724496
  H      -4.068928     -3.061895     -0.514713
  H      -8.075558     -6.992500      6.539986
  H      -8.683289     -6.452981      4.972194
  H      -7.230391     -7.486739      5.052840
  H      -6.279620     -5.514964      6.415127
  H      -6.219440     -3.699104      4.916256
  H      -7.041614     -3.997263      2.624266
  H      -7.912192     -5.468545      3.081779
  H     -10.190893     -5.195756      3.467715
  H     -12.129354     -3.837285      4.204493
  H     -11.778958     -1.528991      5.080706
  H      -9.470860     -0.596530      5.202638
  H      -7.539072     -1.951007      4.460231
  H      -2.718956     -7.119181      8.342032
  H      -3.909635     -6.914777      7.024319
  H      -4.365644     -6.595231      8.722101
  H      -3.963293     -4.514838      7.714529
  H      -2.093650     -3.672332      6.903957
  H       0.040220     -5.083384      6.740348
  H      -0.704578     -6.193902      7.902199
  H      -1.182989     -5.423613     10.234358
  H      -0.561489     -3.857639     12.057861
  H       0.673241     -1.757121     11.535996
  H       1.298015     -1.245333      9.177487
  H       0.688745     -2.823828      7.359918
  N      -3.902546     -2.929603      5.220679
  N      -4.233488     -1.819980      5.855218
  H      -3.490456     -1.395383      6.415870
  H      -5.146827     -1.835567      6.316457
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.798623901344
  N      -2.493882     -3.582704      2.798310
  C      -2.120923     -4.444353      1.668798
  C      -1.804157     -5.831784      2.195055
  N      -2.880025     -6.239189      3.135245
  C      -4.100157     -6.692229      2.419652
  C      -5.289973     -6.546780      3.348331
  N      -5.213704     -5.238534      4.003513
  Mo     -3.473449     -4.375602      4.310724
  N      -2.310111     -5.289273      5.605607
  C      -1.621130     -6.524080      5.218604
  C      -2.415287     -7.233404      4.136624
  H      -1.512742     -7.205957      6.075505
  H      -0.596043     -6.302707      4.867003
  H      -3.306515     -7.693261      4.584283
  H      -1.826150     -8.028265      3.648957
  H      -6.214258     -6.642705      2.758569
  H      -5.307645     -7.359888      4.095539
  H      -4.236938     -6.032351      1.552732
  H      -3.976030     -7.727062      2.057287
  H      -1.241228     -4.051338      1.141689
  H      -2.939551     -4.481460      0.928762
  H      -0.862301     -5.800341      2.759899
  H      -1.699261     -6.571245      1.383098
  C       0.291610     -2.253800      2.134646
  N      -0.802321     -1.760592      2.967994
  C      -2.172824     -2.130166      2.665015
  C      -2.645843     -1.564427      1.311975
  C      -4.141579     -1.682444      1.143640
  C      -5.006793     -0.963083      1.982946
  C      -6.390762     -1.064266      1.841937
  C      -6.938750     -1.897681      0.862708
  C      -6.090366     -2.613677      0.016877
  C      -4.703687     -2.500629      0.155597
  C      -7.792788     -6.653862      5.522757
  N      -7.030344     -5.422991      5.695832
  C      -6.501630     -4.700176      4.562616
  C      -7.545745     -4.491804      3.454033
  C      -8.723083     -3.665489      3.909786
  C     -10.028478     -4.164385      3.819195
  C     -11.122947     -3.396289      4.224992
  C     -10.926295     -2.110766      4.731340
  C      -9.629019     -1.599345      4.823768
  C      -8.540315     -2.370274      4.415649
  C      -3.515498     -6.516694      8.002484
  N      -3.123312     -5.113967      7.928794
  C      -2.071545     -4.771363      6.985862
  C      -0.676562     -5.143244      7.537054
  C      -0.270105     -4.220481      8.656617
  C      -0.597987     -4.504911      9.988552
  C      -0.250374     -3.621827     11.012749
  C       0.428459     -2.436693     10.718439
  C       0.761910     -2.142499      9.394290
  C       0.414468     -3.029935      8.373678
  H       0.498140     -3.336903      2.233558
  H       1.210945     -1.714068      2.401497
  H       0.085334     -2.035749      1.077945
  H      -0.614977     -1.968306      3.949800
  H      -2.779295     -1.639271      3.436874
  H      -2.136446     -2.055059      0.470861
  H      -2.343409     -0.506257      1.296366
  H      -4.588185     -0.302784      2.746738
  H      -7.047904     -0.486223      2.493090
  H      -8.021674     -1.979021      0.756214
  H      -6.507824     -3.253797     -0.762463
  H      -4.045854     -3.044062     -0.527370
  H      -8.132040     -6.987168      6.512698
  H      -8.691951     -6.456535      4.924504
  H      -7.244108     -7.492338      5.054413
  H      -6.320523     -5.516590      6.421275
  H      -6.227069     -3.703248      4.928226
  H      -7.028457     -3.984023      2.624267
  H      -7.908923     -5.453510      3.065415
  H     -10.192088     -5.168225      3.418967
  H     -12.131795     -3.804575      4.143432
  H     -11.778466     -1.508068      5.048974
  H      -9.466013     -0.592022      5.211608
  H      -7.533692     -1.950791      4.479303
  H      -2.670553     -7.132308      8.343431
  H      -3.880499     -6.932748      7.042132
  H      -4.316478     -6.621726      8.746320
  H      -3.943311     -4.536398      7.737993
  H      -2.091115     -3.676156      6.907803
  H       0.053401     -5.064274      6.717819
  H      -0.666707     -6.186601      7.884218
  H      -1.132290     -5.427453     10.223565
  H      -0.508070     -3.861388     12.045891
  H       0.704066     -1.748721     11.519264
  H       1.302527     -1.224511      9.156718
  H       0.689863     -2.802505      7.339997
  N      -3.911373     -2.935796      5.237023
  N      -4.239760     -1.825401      5.871488
  H      -3.509094     -1.424980      6.465311
  H      -5.170200     -1.823925      6.297497
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.798685522099
  N      -2.512506     -3.579042      2.813529
  C      -2.146270     -4.438381      1.679140
  C      -1.820392     -5.826044      2.198671
  N      -2.887821     -6.241651      3.145373
  C      -4.110464     -6.699886      2.436919
  C      -5.295443     -6.555413      3.372313
  N      -5.220259     -5.243598      4.020505
  Mo     -3.479446     -4.382191      4.328540
  N      -2.303164     -5.294765      5.611179
  C      -1.611680     -6.526141      5.217205
  C      -2.411151     -7.236590      4.140179
  H      -1.493092     -7.208313      6.072534
  H      -0.590656     -6.298735      4.857737
  H      -3.297260     -7.700845      4.593621
  H      -1.822856     -8.027678      3.645641
  H      -6.223375     -6.658956      2.789718
  H      -5.303459     -7.364706      4.123782
  H      -4.254088     -6.041896      1.569697
  H      -3.984850     -7.734965      2.076030
  H      -1.272659     -4.041764      1.144722
  H      -2.971809     -4.475306      0.946886
  H      -0.874499     -5.793255      2.756675
  H      -1.718663     -6.562054      1.383211
  C       0.274208     -2.271537      2.180663
  N      -0.824396     -1.756086      2.994383
  C      -2.193563     -2.126831      2.682186
  C      -2.657735     -1.559368      1.326752
  C      -4.151653     -1.681332      1.145190
  C      -5.026831     -0.970732      1.981343
  C      -6.408969     -1.075733      1.827371
  C      -6.945684     -1.905195      0.838541
  C      -6.087300     -2.612729     -0.004359
  C      -4.702285     -2.495103      0.147002
  C      -7.819581     -6.651759      5.506810
  N      -7.059281     -5.420955      5.689083
  C      -6.512106     -4.698686      4.564417
  C      -7.540920     -4.481973      3.443075
  C      -8.720965     -3.653556      3.889030
  C     -10.027464     -4.144580      3.776280
  C     -11.123340     -3.374136      4.173802
  C     -10.927108     -2.093894      4.693606
  C      -9.628677     -1.589888      4.808041
  C      -8.538763     -2.363339      4.408473
  C      -3.469691     -6.539099      8.018542
  N      -3.093073     -5.131797      7.943055
  C      -2.054640     -4.777044      6.990118
  C      -0.650218     -5.136826      7.525450
  C      -0.242763     -4.214695      8.644998
  C      -0.558340     -4.505985      9.978539
  C      -0.210760     -3.623022     11.002721
  C       0.455806     -2.431185     10.707178
  C       0.777056     -2.130203      9.381573
  C       0.429616     -3.017543      8.360868
  H       0.458869     -3.358195      2.284665
  H       1.198418     -1.749015      2.464043
  H       0.091517     -2.050859      1.120061
  H      -0.650219     -1.957614      3.980281
  H      -2.803875     -1.635110      3.450569
  H      -2.139787     -2.043369      0.486886
  H      -2.358913     -0.500067      1.318360
  H      -4.617700     -0.314192      2.753578
  H      -7.074001     -0.503658      2.475806
  H      -8.027291     -1.990049      0.722669
  H      -6.495533     -3.250304     -0.790701
  H      -4.036627     -3.032693     -0.532996
  H      -8.186503     -6.975644      6.490025
  H      -8.702174     -6.459034      4.883086
  H      -7.260233     -7.495598      5.061615
  H      -6.361526     -5.513605      6.426255
  H      -6.236151     -3.705096      4.937830
  H      -7.013068     -3.973374      2.620889
  H      -7.902410     -5.441054      3.046181
  H     -10.190466     -5.144362      3.365671
  H     -12.133073     -3.776246      4.074860
  H     -11.780527     -1.489596      5.004732
  H      -9.465496     -0.586850      5.206863
  H      -7.530731     -1.950165      4.489270
  H      -2.614808     -7.145946      8.350216
  H      -3.839772     -6.957262      7.061046
  H      -4.262204     -6.653309      8.769920
  H      -3.920786     -4.562527      7.761302
  H      -2.085320     -3.682021      6.913564
  H       0.069784     -5.046679      6.698780
  H      -0.626429     -6.181404      7.868024
  H      -1.083209     -5.433656     10.214545
  H      -0.459198     -3.867741     12.036938
  H       0.731544     -1.743363     11.508068
  H       1.308138     -1.206960      9.142835
  H       0.694981     -2.784268      7.325824
  N      -3.916189     -2.941986      5.255258
  N      -4.240802     -1.829632      5.888495
  H      -3.525038     -1.457657      6.518240
  H      -5.187742     -1.808613      6.276185
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.798753457479
  N      -2.531277     -3.579272      2.831156
  C      -2.167596     -4.437125      1.694004
  C      -1.833617     -5.824475      2.208184
  N      -2.893937     -6.248611      3.159430
  C      -4.118226     -6.711690      2.456419
  C      -5.299855     -6.566496      3.396282
  N      -5.226724     -5.250708      4.037090
  Mo     -3.484953     -4.392500      4.349250
  N      -2.296447     -5.304913      5.620067
  C      -1.602523     -6.533027      5.220396
  C      -2.406574     -7.244248      4.147790
  H      -1.475179     -7.214888      6.074692
  H      -0.585204     -6.299972      4.854088
  H      -3.288129     -7.712903      4.605802
  H      -1.818547     -8.031645      3.647130
  H      -6.230695     -6.677336      2.819999
  H      -5.299594     -7.371310      4.152648
  H      -4.266444     -6.055917      1.588246
  H      -3.991382     -7.747339      2.097938
  H      -1.298209     -4.037076      1.155226
  H      -2.997153     -4.474710      0.966308
  H      -0.884754     -5.789500      2.761109
  H      -1.733216     -6.557537      1.389925
  C       0.254218     -2.282883      2.217125
  N      -0.847566     -1.754218      3.017796
  C      -2.215964     -2.127326      2.700201
  C      -2.673635     -1.559495      1.342863
  C      -4.166504     -1.677767      1.151944
  C      -5.045415     -0.967069      1.983877
  C      -6.426509     -1.066287      1.819044
  C      -6.959102     -1.890179      0.823282
  C      -6.096910     -2.598665     -0.015076
  C      -4.712736     -2.486745      0.147371
  C      -7.850095     -6.653914      5.482360
  N      -7.090102     -5.424891      5.677330
  C      -6.522965     -4.700844      4.564325
  C      -7.533573     -4.472641      3.428418
  C      -8.717273     -3.642818      3.863096
  C     -10.024153     -4.125680      3.724101
  C     -11.122303     -3.353328      4.111320
  C     -10.928180     -2.079021      4.646355
  C      -9.629207     -1.582529      4.786745
  C      -8.537245     -2.358092      4.397795
  C      -3.420536     -6.562680      8.043991
  N      -3.062548     -5.150574      7.960643
  C      -2.037417     -4.785575      6.997315
  C      -0.623991     -5.133064      7.516600
  C      -0.214416     -4.208782      8.633566
  C      -0.516460     -4.503005      9.969633
  C      -0.167656     -3.617472     10.990977
  C       0.486807     -2.420141     10.690381
  C       0.794980     -2.116381      9.362328
  C       0.446289     -3.006356      8.344363
  H       0.422886     -3.372471      2.319003
  H       1.181231     -1.775231      2.517664
  H       0.091300     -2.054659      1.154831
  H      -0.680433     -1.949715      4.006323
  H      -2.828099     -1.635651      3.467255
  H      -2.151648     -2.041906      0.504536
  H      -2.372996     -0.500617      1.337192
  H      -4.640303     -0.314647      2.761796
  H      -7.094649     -0.493622      2.463860
  H      -8.040101     -1.970783      0.699672
  H      -6.501350     -3.232746     -0.806228
  H      -4.044091     -3.025387     -0.528870
  H      -8.241741     -6.971973      6.457983
  H      -8.717465     -6.462431      4.837317
  H      -7.283353     -7.502065      5.055351
  H      -6.404231     -5.521542      6.425144
  H      -6.246715     -3.711353      4.948976
  H      -6.992436     -3.960485      2.617622
  H      -7.892063     -5.427648      3.019006
  H     -10.185181     -5.120686      3.301210
  H     -12.132370     -3.749147      3.992297
  H     -11.783677     -1.473460      4.949178
  H      -9.467416     -0.584023      5.197383
  H      -7.528149     -1.951741      4.498573
  H      -2.554906     -7.156776      8.370631
  H      -3.792684     -6.988644      7.090785
  H      -4.205208     -6.684429      8.802196
  H      -3.898893     -4.592217      7.785341
  H      -2.078828     -3.691055      6.920582
  H       0.085544     -5.034152      6.682129
  H      -0.586901     -6.177997      7.856621
  H      -1.032065     -5.434833     10.209578
  H      -0.405935     -3.864212     12.027104
  H       0.763460     -1.730297     11.489196
  H       1.316869     -1.188968      9.119486
  H       0.701409     -2.770675      7.307231
  N      -3.920220     -2.951652      5.275755
  N      -4.241081     -1.836382      5.906153
  H      -3.543606     -1.494419      6.572784
  H      -5.203337     -1.793442      6.252381
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.798829570367
  N      -2.552015     -3.582504      2.852227
  C      -2.188479     -4.437630      1.712741
  C      -1.846388     -5.824646      2.221608
  N      -2.900407     -6.258037      3.175684
  C      -4.125530     -6.724897      2.476479
  C      -5.304911     -6.580531      3.419362
  N      -5.234133     -5.262700      4.056935
  Mo     -3.492202     -4.406182      4.373470
  N      -2.291404     -5.319372      5.632230
  C      -1.595362     -6.544141      5.226854
  C      -2.403730     -7.254932      4.157636
  H      -1.460660     -7.226367      6.079723
  H      -0.581276     -6.306259      4.854724
  H      -3.281253     -7.727839      4.619214
  H      -1.815871     -8.038840      3.651194
  H      -6.237668     -6.695428      2.847223
  H      -5.299222     -7.383124      4.178129
  H      -4.277274     -6.070331      1.607942
  H      -3.997253     -7.760678      2.119101
  H      -1.322472     -4.033330      1.171544
  H      -3.020409     -4.476570      0.987640
  H      -0.895347     -5.786744      2.770683
  H      -1.745722     -6.554630      1.400635
  C       0.230348     -2.288638      2.254444
  N      -0.874947     -1.753586      3.045729
  C      -2.241991     -2.130306      2.722624
  C      -2.692664     -1.561951      1.363419
  C      -4.184350     -1.674867      1.162585
  C      -5.065962     -0.959093      1.987313
  C      -6.446054     -1.049108      1.810227
  C      -6.975268     -1.868296      0.808735
  C      -6.110321     -2.582959     -0.021651
  C      -4.727084     -2.480816      0.153654
  C      -7.892163     -6.660508      5.445515
  N      -7.126266     -5.438837      5.662362
  C      -6.534800     -4.708701      4.566896
  C      -7.522355     -4.461226      3.414490
  C      -8.709380     -3.628758      3.835123
  C     -10.016273     -4.100759      3.663383
  C     -11.116831     -3.325203      4.036879
  C     -10.925242     -2.058400      4.590335
  C      -9.626026     -1.572289      4.763205
  C      -8.531811     -2.351116      4.388035
  C      -3.362076     -6.590874      8.078702
  N      -3.028434     -5.173362      7.983034
  C      -2.019762     -4.797002      7.007180
  C      -0.595999     -5.129019      7.507355
  C      -0.182809     -4.199973      8.619225
  C      -0.464185     -4.497111      9.959098
  C      -0.113067     -3.606970     10.975503
  C       0.523097     -2.402005     10.666233
  C       0.810958     -2.095335      9.334295
  C       0.460061     -2.990020      8.321252
  H       0.389517     -3.380074      2.353141
  H       1.157953     -1.790617      2.568915
  H       0.082238     -2.053921      1.191340
  H      -0.711968     -1.942999      4.036109
  H      -2.856799     -1.640514      3.488779
  H      -2.166594     -2.044649      0.527820
  H      -2.388971     -0.503902      1.359344
  H      -4.663836     -0.309143      2.768898
  H      -7.116510     -0.472773      2.449439
  H      -8.055660     -1.941770      0.675983
  H      -6.511690     -3.214261     -0.816594
  H      -4.056115     -3.024052     -0.516613
  H      -8.309034     -6.977842      6.410942
  H      -8.743226     -6.460291      4.781639
  H      -7.323533     -7.512759      5.029472
  H      -6.454030     -5.547902      6.420875
  H      -6.258236     -3.725451      4.967960
  H      -6.962710     -3.942843      2.620702
  H      -7.877825     -5.409166      2.986424
  H     -10.174985     -5.089590      3.225415
  H     -12.126943     -3.712614      3.892921
  H     -11.782866     -1.450475      4.882202
  H      -9.466253     -0.579335      5.187845
  H      -7.521853     -1.953537      4.513280
  H      -2.483162     -7.167681      8.400674
  H      -3.735781     -7.029136      7.131782
  H      -4.137117     -6.720993      8.845233
  H      -3.875759     -4.630077      7.813623
  H      -2.074093     -3.703240      6.930227
  H       0.100987     -5.021436      6.663572
  H      -0.542760     -6.173658      7.845932
  H      -0.965703     -5.434835     10.205846
  H      -0.335305     -3.855857     12.014671
  H       0.801301     -1.708420     11.461259
  H       1.318729     -1.161949      9.084495
  H       0.699510     -2.751925      7.280985
  N      -3.927071     -2.966388      5.301600
  N      -4.245401     -1.848780      5.929335
  H      -3.567681     -1.533422      6.628945
  H      -5.219956     -1.784683      6.235698
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.798941314390
  N      -2.579364     -3.598693      2.883762
  C      -2.206050     -4.450945      1.746006
  C      -1.855253     -5.835996      2.252749
  N      -2.905219     -6.280462      3.205328
  C      -4.128709     -6.749428      2.505033
  C      -5.310292     -6.605879      3.444680
  N      -5.243653     -5.289131      4.086027
  Mo     -3.503123     -4.432753      4.411038
  N      -2.287522     -5.346529      5.657133
  C      -1.589441     -6.568096      5.248265
  C      -2.402125     -7.277924      4.182254
  H      -1.448839     -7.249635      6.100803
  H      -0.578193     -6.326314      4.870885
  H      -3.277125     -7.753651      4.646083
  H      -1.814094     -8.059895      3.672423
  H      -6.242499     -6.718875      2.871387
  H      -5.306216     -7.409325      4.202822
  H      -4.278501     -6.094971      1.635906
  H      -3.999164     -7.785231      2.148346
  H      -1.340065     -4.041142      1.208639
  H      -3.033997     -4.494586      1.016080
  H      -0.904325     -5.791577      2.801654
  H      -1.748938     -6.564056      1.430731
  C       0.192859     -2.272599      2.272506
  N      -0.915323     -1.758758      3.072837
  C      -2.281179     -2.145039      2.752657
  C      -2.729315     -1.578863      1.392226
  C      -4.219959     -1.677522      1.183037
  C      -5.097954     -0.941459      1.994055
  C      -6.477228     -1.007829      1.801677
  C      -7.009132     -1.820745      0.796334
  C      -6.147769     -2.558119     -0.018087
  C      -4.765578     -2.482069      0.174555
  C      -7.974003     -6.688519      5.346331
  N      -7.185653     -5.493796      5.625048
  C      -6.550799     -4.736094      4.575427
  C      -7.493502     -4.433579      3.398293
  C      -8.683793     -3.597606      3.801321
  C      -9.989561     -4.042465      3.562129
  C     -11.092138     -3.261569      3.917520
  C     -10.903741     -2.016608      4.519426
  C      -9.605033     -1.556861      4.759192
  C      -8.508939     -2.340871      4.401954
  C      -3.271833     -6.629659      8.148396
  N      -2.982974     -5.204460      8.021798
  C      -1.998406     -4.814867      7.027628
  C      -0.560849     -5.122008      7.501017
  C      -0.142777     -4.180804      8.601510
  C      -0.379822     -4.482985      9.948504
  C      -0.025738     -3.582067     10.954227
  C       0.569106     -2.360991     10.626898
  C       0.813352     -2.049171      9.287372
  C       0.459782     -2.954812      8.285135
  H       0.360813     -3.364670      2.349051
  H       1.116494     -1.776161      2.601272
  H       0.047344     -2.017085      1.213802
  H      -0.740718     -1.943106      4.061689
  H      -2.895845     -1.660970      3.522583
  H      -2.202740     -2.069054      0.561436
  H      -2.416275     -0.523523      1.382803
  H      -4.693578     -0.292831      2.775658
  H      -7.145622     -0.418132      2.431034
  H      -8.089142     -1.874877      0.651705
  H      -6.550807     -3.186565     -0.814464
  H      -4.096987     -3.041808     -0.484506
  H      -8.422316     -7.026911      6.290341
  H      -8.803867     -6.446312      4.669565
  H      -7.416514     -7.541043      4.916215
  H      -6.536605     -5.648010      6.395811
  H      -6.274851     -3.771036      5.020897
  H      -6.896256     -3.893885      2.647802
  H      -7.843374     -5.359771      2.920967
  H     -10.145016     -5.013236      3.084583
  H     -12.101600     -3.627863      3.722437
  H     -11.763365     -1.404757      4.796864
  H      -9.448372     -0.579893      5.220397
  H      -7.497698     -1.965249      4.577556
  H      -2.372866     -7.170940      8.476660
  H      -3.636076     -7.099326      7.213077
  H      -4.037622     -6.768362      8.922483
  H      -3.849047     -4.691739      7.852485
  H      -2.072492     -3.722907      6.946957
  H       0.118404     -5.005759      6.644100
  H      -0.483811     -6.164507      7.841439
  H      -0.849489     -5.433344     10.209428
  H      -0.213312     -3.834713     11.999282
  H       0.848875     -1.658567     11.413609
  H       1.289257     -1.103049      9.023160
  H       0.666351     -2.712620      7.238897
  N      -3.940388     -2.994962      5.340275
  N      -4.256710     -1.873225      5.961520
  H      -3.594287     -1.575677      6.683540
  H      -5.239116     -1.791427      6.236907
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.799029643842
  N      -2.604143     -3.599806      2.904403
  C      -2.231475     -4.448412      1.763812
  C      -1.871168     -5.833041      2.264660
  N      -2.913749     -6.287236      3.220714
  C      -4.138661     -6.759796      2.525454
  C      -5.316730     -6.619022      3.470003
  N      -5.251656     -5.301350      4.110270
  Mo     -3.511205     -4.445023      4.435909
  N      -2.281550     -5.359259      5.667958
  C      -1.582760     -6.577979      5.252868
  C      -2.400864     -7.286486      4.190386
  H      -1.435284     -7.260535      6.103382
  H      -0.574619     -6.332630      4.869521
  H      -3.271517     -7.766277      4.658304
  H      -1.813958     -8.065048      3.673913
  H      -6.251296     -6.734384      2.901269
  H      -5.307202     -7.421765      4.228882
  H      -4.293788     -6.106005      1.656764
  H      -4.007517     -7.795312      2.168594
  H      -1.369756     -4.033393      1.223311
  H      -3.062489     -4.493987      1.037302
  H      -0.917762     -5.785117      2.808989
  H      -1.764809     -6.557738      1.439667
  C       0.165053     -2.278918      2.319932
  N      -0.948628     -1.755512      3.106154
  C      -2.311698     -2.145779      2.775733
  C      -2.749102     -1.578917      1.412380
  C      -4.237220     -1.678209      1.187699
  C      -5.123798     -0.944483      1.991603
  C      -6.500780     -1.008411      1.782890
  C      -7.021724     -1.815953      0.767491
  C      -6.151811     -2.551612     -0.039402
  C      -4.772024     -2.478715      0.170229
  C      -8.018196     -6.690829      5.307749
  N      -7.222544     -5.507057      5.611294
  C      -6.562513     -4.743429      4.582403
  C      -7.479562     -4.419342      3.390384
  C      -8.672760     -3.580657      3.778666
  C      -9.976082     -4.014389      3.507818
  C     -11.080667     -3.230019      3.848870
  C     -10.896740     -1.992733      4.467767
  C      -9.600251     -1.543839      4.739114
  C      -8.502262     -2.331266      4.396028
  C      -3.209900     -6.653611      8.182202
  N      -2.945066     -5.224808      8.042621
  C      -1.978509     -4.824715      7.035594
  C      -0.531108     -5.116086      7.487810
  C      -0.109802     -4.173032      8.585701
  C      -0.323723     -4.482592      9.934792
  C       0.031685     -3.579921     10.938397
  C       0.604608     -2.349566     10.606830
  C       0.825810     -2.030224      9.265074
  C       0.471074     -2.937732      8.264972
  H       0.323694     -3.372334      2.399556
  H       1.088281     -1.789637      2.660258
  H       0.035324     -2.023121      1.259231
  H      -0.782136     -1.932368      4.097666
  H      -2.932276     -1.664032      3.542338
  H      -2.213295     -2.066353      0.585841
  H      -2.437281     -0.523196      1.407630
  H      -4.727936     -0.299106      2.780255
  H      -7.176046     -0.421334      2.407343
  H      -8.100035     -1.868207      0.610208
  H      -6.546013     -3.176220     -0.843174
  H      -4.096415     -3.037002     -0.482894
  H      -8.493669     -7.027374      6.239114
  H      -8.828300     -6.435752      4.612154
  H      -7.461143     -7.548597      4.887686
  H      -6.589611     -5.674855      6.392655
  H      -6.287504     -3.785813      5.044862
  H      -6.863488     -3.873670      2.659874
  H      -7.824453     -5.336937      2.893277
  H     -10.127663     -4.978853      3.016435
  H     -12.088296     -3.587659      3.629554
  H     -11.758053     -1.378204      4.733794
  H      -9.447175     -0.572477      5.213176
  H      -7.492085     -1.964435      4.595230
  H      -2.298700     -7.177926      8.504022
  H      -3.577151     -7.135898      7.254637
  H      -3.964597     -6.798977      8.965784
  H      -3.821283     -4.727279      7.880386
  H      -2.065365     -3.733758      6.955995
  H       0.134370     -4.988284      6.621861
  H      -0.436399     -6.158737      7.822994
  H      -0.776593     -5.440159     10.199103
  H      -0.137732     -3.838306     11.985139
  H       0.885113     -1.645625     11.391903
  H       1.284596     -1.076669      8.997316
  H       0.659756     -2.689485      7.216905
  N      -3.947343     -3.008889      5.367978
  N      -4.260456     -1.884525      5.986200
  H      -3.619683     -1.610648      6.736739
  H      -5.250597     -1.781099      6.224110
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.798995421709
  N      -2.647415     -3.579277      2.906596
  C      -2.274532     -4.417047      1.762882
  C      -1.895132     -5.800422      2.258218
  N      -2.925728     -6.265633      3.220920
  C      -4.156314     -6.736576      2.538014
  C      -5.321256     -6.615920      3.500531
  N      -5.250389     -5.308619      4.160693
  Mo     -3.513159     -4.437553      4.455305
  N      -2.260991     -5.354637      5.663717
  C      -1.575291     -6.577331      5.242722
  C      -2.406113     -7.273022      4.180097
  H      -1.432990     -7.268262      6.086781
  H      -0.564923     -6.344427      4.857514
  H      -3.274218     -7.751363      4.653266
  H      -1.828719     -8.052429      3.653437
  H      -6.260460     -6.714168      2.936347
  H      -5.312270     -7.433068      4.243796
  H      -4.328990     -6.077356      1.677512
  H      -4.023998     -7.767977      2.168433
  H      -1.421271     -3.988852      1.217422
  H      -3.109867     -4.471784      1.041362
  H      -0.938665     -5.742108      2.795425
  H      -1.786564     -6.522168      1.430710
  C       0.107296     -2.243413      2.398372
  N      -1.026379     -1.715502      3.152363
  C      -2.372905     -2.121642      2.782771
  C      -2.777772     -1.562919      1.407165
  C      -4.251224     -1.721418      1.125755
  C      -5.197887     -1.054223      1.920633
  C      -6.563503     -1.179451      1.664256
  C      -7.008852     -1.979267      0.607804
  C      -6.079016     -2.644981     -0.191842
  C      -4.711957     -2.514411      0.067185
  C      -8.094989     -6.656983      5.283789
  N      -7.250594     -5.519097      5.628673
  C      -6.559543     -4.743397      4.629250
  C      -7.449673     -4.377826      3.428469
  C      -8.641732     -3.537164      3.807286
  C      -9.944987     -3.964892      3.524052
  C     -11.048669     -3.174661      3.855558
  C     -10.862897     -1.940182      4.479648
  C      -9.566459     -1.499458      4.764224
  C      -8.468998     -2.291413      4.428308
  C      -3.163060     -6.642076      8.218972
  N      -2.898295     -5.218090      8.044572
  C      -1.942369     -4.820608      7.029428
  C      -0.487103     -5.102566      7.460627
  C      -0.067713     -4.185594      8.581714
  C      -0.245712     -4.549678      9.921686
  C       0.101045     -3.673355     10.951867
  C       0.627428     -2.414199     10.654597
  C       0.810009     -2.038946      9.321428
  C       0.464573     -2.920521      8.295330
  H       0.281066     -3.331033      2.523079
  H       1.020295     -1.721930      2.717378
  H      -0.022707     -2.034392      1.328071
  H      -0.883954     -1.874396      4.149128
  H      -3.026190     -1.648673      3.526573
  H      -2.191066     -2.026994      0.601550
  H      -2.508251     -0.496112      1.420586
  H      -4.857653     -0.415201      2.739539
  H      -7.285313     -0.652243      2.288981
  H      -8.077403     -2.078271      0.409859
  H      -6.415277     -3.259253     -1.028978
  H      -3.987785     -3.019084     -0.577355
  H      -8.599922     -6.993460      6.199529
  H      -8.875995     -6.338916      4.582606
  H      -7.571933     -7.527312      4.845405
  H      -6.640374     -5.717139      6.421133
  H      -6.281255     -3.796226      5.110212
  H      -6.807960     -3.821391      2.726974
  H      -7.792034     -5.278723      2.900779
  H     -10.097724     -4.927233      3.028767
  H     -12.056200     -3.526719      3.626623
  H     -11.722496     -1.320425      4.738944
  H      -9.414146     -0.529431      5.241229
  H      -7.458504     -1.929375      4.635243
  H      -2.251833     -7.163682      8.544370
  H      -3.545498     -7.149548      7.311769
  H      -3.910980     -6.765276      9.012759
  H      -3.778961     -4.727609      7.879487
  H      -2.033411     -3.729223      6.957010
  H       0.167941     -4.939925      6.592008
  H      -0.369144     -6.152332      7.763617
  H      -0.663657     -5.530099     10.159392
  H      -0.037929     -3.975285     11.991384
  H       0.900245     -1.730258     11.459625
  H       1.230815     -1.061096      9.080250
  H       0.622973     -2.628730      7.254550
  N      -3.940745     -3.008328      5.400396
  N      -4.240225     -1.876107      6.010468
  H      -3.589610     -1.595128      6.748880
  H      -5.225840     -1.761274      6.260815
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.799292762617
  N      -2.640660     -3.591025      2.921639
  C      -2.267260     -4.432535      1.777264
  C      -1.894756     -5.817523      2.271812
  N      -2.929882     -6.281235      3.231389
  C      -4.157856     -6.755734      2.543503
  C      -5.329013     -6.625679      3.498486
  N      -5.261149     -5.311294      4.145644
  Mo     -3.522721     -4.449787      4.460000
  N      -2.278487     -5.364742      5.676031
  C      -1.584385     -6.583752      5.254866
  C      -2.409797     -7.286100      4.192938
  H      -1.435404     -7.272076      6.100395
  H      -0.576489     -6.341931      4.868660
  H      -3.277221     -7.766661      4.665463
  H      -1.828699     -8.063357      3.668009
  H      -6.265743     -6.735346      2.932077
  H      -5.318885     -7.434202      4.250941
  H      -4.324896     -6.100885      1.678284
  H      -4.024344     -7.789353      2.181063
  H      -1.411255     -4.009220      1.233650
  H      -3.101343     -4.482119      1.054591
  H      -0.939556     -5.764574      2.812325
  H      -1.786338     -6.538039      1.443366
  C       0.123830     -2.269530      2.416260
  N      -1.008375     -1.734535      3.167426
  C      -2.359266     -2.133470      2.801609
  C      -2.770877     -1.564403      1.431397
  C      -4.250371     -1.698543      1.165866
  C      -5.178275     -1.011374      1.964851
  C      -6.547802     -1.111262      1.719662
  C      -7.018210     -1.911137      0.674268
  C      -6.107325     -2.598624     -0.128900
  C      -4.735318     -2.487981      0.115371
  C      -8.073754     -6.676055      5.269896
  N      -7.261748     -5.513061      5.606839
  C      -6.573062     -4.741680      4.602437
  C      -7.463090     -4.388862      3.397859
  C      -8.656741     -3.546072      3.772027
  C      -9.958200     -3.965285      3.470351
  C     -11.062887     -3.174941      3.798508
  C     -10.880376     -1.947769      4.437418
  C      -9.585995     -1.514521      4.740237
  C      -8.487738     -2.306825      4.407811
  C      -3.140689     -6.664900      8.226094
  N      -2.896376     -5.235602      8.063040
  C      -1.955708     -4.826711      7.037676
  C      -0.494637     -5.099053      7.455819
  C      -0.066203     -4.169228      8.561910
  C      -0.236580     -4.514090      9.908506
  C       0.123561     -3.625811     10.923550
  C       0.656966     -2.374470     10.605164
  C       0.833557     -2.019451      9.265704
  C       0.474418     -2.912683      8.254356
  H       0.277749     -3.361620      2.521275
  H       1.040713     -1.771504      2.760485
  H       0.013226     -2.036072      1.348402
  H      -0.870563     -1.904213      4.164435
  H      -3.004627     -1.657332      3.550962
  H      -2.201328     -2.031312      0.615548
  H      -2.485360     -0.501502      1.446243
  H      -4.820536     -0.373961      2.777602
  H      -7.254741     -0.563507      2.344005
  H      -8.090264     -1.992295      0.487504
  H      -6.462533     -3.214239     -0.957272
  H      -4.026614     -3.009493     -0.532875
  H      -8.585983     -7.009183      6.182783
  H      -8.852289     -6.392161      4.550710
  H      -7.521794     -7.541337      4.857685
  H      -6.652897     -5.691543      6.404714
  H      -6.295596     -3.792528      5.079757
  H      -6.826047     -3.838973      2.687788
  H      -7.805838     -5.295626      2.879804
  H     -10.108434     -4.921947      2.963552
  H     -12.068829     -3.520243      3.553404
  H     -11.740972     -1.328415      4.694519
  H      -9.434717     -0.551316      5.231088
  H      -7.478964     -1.950403      4.630599
  H      -2.217732     -7.176957      8.533328
  H      -3.527433     -7.165568      7.316597
  H      -3.875901     -6.806704      9.028793
  H      -3.783092     -4.752736      7.910640
  H      -2.056708     -3.736286      6.962675
  H       0.148898     -4.943841      6.577271
  H      -0.370920     -6.145566      7.769239
  H      -0.658169     -5.488682     10.162599
  H      -0.010662     -3.912240     11.968108
  H       0.941386     -1.681596     11.398574
  H       1.260840     -1.048656      9.008090
  H       0.628429     -2.636428      7.207701
  N      -3.958383     -3.016530      5.396671
  N      -4.262673     -1.884969      6.006646
  H      -3.640701     -1.626504      6.777715
  H      -5.256367     -1.756670      6.215500
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.799382316972
  N      -2.658412     -3.596250      2.946112
  C      -2.267378     -4.435825      1.805133
  C      -1.898430     -5.821287      2.299167
  N      -2.940659     -6.288956      3.248405
  C      -4.164708     -6.757374      2.549079
  C      -5.344317     -6.628484      3.493991
  N      -5.276572     -5.321375      4.156014
  Mo     -3.539568     -4.462156      4.482318
  N      -2.292773     -5.379278      5.694382
  C      -1.600994     -6.599222      5.272078
  C      -2.426684     -7.297542      4.208347
  H      -1.453610     -7.288387      6.117518
  H      -0.592685     -6.357662      4.886784
  H      -3.296832     -7.776512      4.677841
  H      -1.846384     -8.075035      3.683042
  H      -6.276569     -6.728705      2.918281
  H      -5.344436     -7.443800      4.239116
  H      -4.322142     -6.097444      1.685582
  H      -4.031357     -7.789494      2.182669
  H      -1.404432     -4.010865      1.273890
  H      -3.090974     -4.484593      1.070609
  H      -0.947530     -5.770175      2.847650
  H      -1.782893     -6.539108      1.469383
  C       0.102937     -2.276021      2.478648
  N      -1.038698     -1.730796      3.207514
  C      -2.383936     -2.137156      2.828253
  C      -2.780051     -1.570578      1.452020
  C      -4.255861     -1.703420      1.166761
  C      -5.193026     -1.006480      1.945934
  C      -6.558929     -1.102179      1.680673
  C      -7.017259     -1.907859      0.634323
  C      -6.097133     -2.606867     -0.148395
  C      -4.728615     -2.499884      0.115946
  C      -8.116489     -6.690805      5.202701
  N      -7.303535     -5.539373      5.575151
  C      -6.591945     -4.751553      4.601655
  C      -7.454420     -4.361492      3.388306
  C      -8.651874     -3.523034      3.761158
  C      -9.949295     -3.929011      3.426761
  C     -11.056535     -3.142924      3.755991
  C     -10.880865     -1.932603      4.428023
  C      -9.590287     -1.511329      4.763007
  C      -8.489581     -2.299545      4.429846
  C      -3.073774     -6.687534      8.270835
  N      -2.865726     -5.253947      8.093924
  C      -1.951523     -4.834173      7.049369
  C      -0.479562     -5.088840      7.438490
  C      -0.040079     -4.154096      8.536164
  C      -0.164990     -4.507223      9.885708
  C       0.206438     -3.615819     10.893743
  C       0.706407     -2.353148     10.565846
  C       0.838529     -1.990151      9.223465
  C       0.468174     -2.886539      8.218987
  H       0.250329     -3.367883      2.592730
  H       1.015638     -1.780833      2.837622
  H       0.012688     -2.048047      1.407412
  H      -0.913960     -1.889832      4.208401
  H      -3.038097     -1.662321      3.570952
  H      -2.200037     -2.037525      0.643747
  H      -2.493870     -0.507826      1.468970
  H      -4.845424     -0.363725      2.759089
  H      -7.273470     -0.546346      2.289506
  H      -8.086689     -1.985599      0.432492
  H      -6.442199     -3.228276     -0.976770
  H      -4.012755     -3.029555     -0.517693
  H      -8.649575     -7.034768      6.099422
  H      -8.879262     -6.391190      4.472646
  H      -7.562202     -7.553596      4.789109
  H      -6.711699     -5.737514      6.380641
  H      -6.315295     -3.817373      5.108800
  H      -6.800101     -3.794118      2.709278
  H      -7.788587     -5.251406      2.836125
  H     -10.094289     -4.872161      2.893777
  H     -12.059396     -3.478147      3.485402
  H     -11.743853     -1.316960      4.685963
  H      -9.444027     -0.560944      5.279705
  H      -7.482962     -1.953329      4.678231
  H      -2.134361     -7.174754      8.568564
  H      -3.460344     -7.203634      7.369803
  H      -3.793753     -6.841182      9.085174
  H      -3.765210     -4.792725      7.952477
  H      -2.067642     -3.745642      6.972285
  H       0.143860     -4.925966      6.546923
  H      -0.337055     -6.134097      7.748529
  H      -0.559881     -5.490860     10.147604
  H       0.106936     -3.908475     11.940427
  H       0.999617     -1.657680     11.353826
  H       1.239981     -1.010496      8.957920
  H       0.588217     -2.603468      7.169636
  N      -3.981879     -3.029342      5.417106
  N      -4.285876     -1.894571      6.021080
  H      -3.678758     -1.645581      6.807359
  H      -5.282752     -1.754105      6.205807
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.799496623406
  N      -2.659859     -3.595105      2.964853
  C      -2.261826     -4.429778      1.821809
  C      -1.900546     -5.819093      2.311486
  N      -2.950789     -6.287478      3.251935
  C      -4.171433     -6.750551      2.542999
  C      -5.356741     -6.624145      3.481904
  N      -5.288358     -5.320354      4.150239
  Mo     -3.551831     -4.466863      4.490429
  N      -2.314082     -5.389755      5.705969
  C      -1.622779     -6.609700      5.280836
  C      -2.444644     -7.302400      4.210415
  H      -1.479195     -7.303665      6.123088
  H      -0.612429     -6.368266      4.901062
  H      -3.318127     -7.780571      4.674557
  H      -1.864830     -8.078820      3.683624
  H      -6.284446     -6.720746      2.898147
  H      -5.364043     -7.443080      4.222750
  H      -4.324049     -6.086355      1.681902
  H      -4.036968     -7.780929      2.172097
  H      -1.393783     -4.004657      1.299129
  H      -3.080325     -4.472462      1.081620
  H      -0.953473     -5.774572      2.867085
  H      -1.781582     -6.532513      1.478487
  C       0.103993     -2.291602      2.542066
  N      -1.042644     -1.732546      3.252547
  C      -2.383992     -2.134605      2.856948
  C      -2.768447     -1.563636      1.478882
  C      -4.243966     -1.694535      1.187570
  C      -5.183893     -0.994450      1.960099
  C      -6.549240     -1.093599      1.692668
  C      -7.004861     -1.908752      0.652695
  C      -6.082080     -2.610253     -0.124400
  C      -4.713652     -2.497158      0.140094
  C      -8.123871     -6.680368      5.201618
  N      -7.319618     -5.520257      5.564986
  C      -6.604777     -4.742001      4.585348
  C      -7.465709     -4.363785      3.368052
  C      -8.666864     -3.527784      3.734897
  C      -9.961472     -3.937577      3.394664
  C     -11.073082     -3.155106      3.718190
  C     -10.904748     -1.944373      4.391272
  C      -9.617438     -1.519658      4.732700
  C      -8.512306     -2.304352      4.404880
  C      -3.048969     -6.698094      8.295645
  N      -2.849331     -5.263880      8.115379
  C      -1.956905     -4.840543      7.053538
  C      -0.475379     -5.082703      7.414890
  C      -0.021016     -4.146563      8.504336
  C      -0.119398     -4.501392      9.855946
  C       0.266942     -3.609137     10.857608
  C       0.755683     -2.344124     10.521262
  C       0.860922     -1.979505      9.177008
  C       0.475655     -2.876626      8.178705
  H       0.239600     -3.383391      2.668314
  H       1.016630     -1.799455      2.905095
  H       0.025340     -2.073694      1.467739
  H      -0.936781     -1.896664      4.255381
  H      -3.047300     -1.659855      3.591561
  H      -2.186191     -2.029501      0.671484
  H      -2.481330     -0.501259      1.500823
  H      -4.838868     -0.346756      2.770484
  H      -7.265240     -0.533958      2.296260
  H      -8.073785     -1.990840      0.449990
  H      -6.425146     -3.239093     -0.948045
  H      -3.995794     -3.030043     -0.488481
  H      -8.665009     -7.015189      6.096918
  H      -8.880061     -6.394161      4.459074
  H      -7.559785     -7.545284      4.806149
  H      -6.732982     -5.702274      6.377735
  H      -6.326651     -3.804208      5.083731
  H      -6.814103     -3.800805      2.682619
  H      -7.798072     -5.259440      2.823844
  H     -10.101016     -4.882026      2.862444
  H     -12.073240     -3.493071      3.441372
  H     -11.770788     -1.331562      4.645723
  H      -9.476250     -0.570109      5.252371
  H      -7.508937     -1.953404      4.659401
  H      -2.100611     -7.184450      8.564572
  H      -3.461971     -7.213150      7.405815
  H      -3.744305     -6.854681      9.130834
  H      -3.752494     -4.804920      7.990616
  H      -2.081995     -3.752907      6.976016
  H       0.127487     -4.913568      6.510246
  H      -0.316609     -6.127117      7.720012
  H      -0.504909     -5.486972     10.124372
  H       0.187747     -3.903069     11.905682
  H       1.061264     -1.648056     11.303998
  H       1.253005     -0.997851      8.904915
  H       0.573774     -2.591875      7.127111
  N      -4.002067     -3.035817      5.425395
  N      -4.307191     -1.901023      6.028990
  H      -3.721510     -1.665438      6.835416
  H      -5.307087     -1.748000      6.185781
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.799570943221
  N      -2.674618     -3.603473      2.992991
  C      -2.269116     -4.431458      1.848386
  C      -1.910533     -5.823484      2.333082
  N      -2.964618     -6.296293      3.266897
  C      -4.183112     -6.753902      2.551698
  C      -5.371223     -6.632092      3.487909
  N      -5.302740     -5.332636      4.164419
  Mo     -3.566362     -4.483199      4.513469
  N      -2.327376     -5.411284      5.723811
  C      -1.639975     -6.632148      5.295334
  C      -2.463579     -7.317511      4.221726
  H      -1.498979     -7.329591      6.134997
  H      -0.628496     -6.393199      4.917148
  H      -3.339609     -7.793737      4.682971
  H      -1.886540     -8.094226      3.692254
  H      -6.296285     -6.722513      2.899159
  H      -5.384202     -7.456070      4.223209
  H      -4.332668     -6.084334      1.694392
  H      -4.048182     -7.782148      2.174964
  H      -1.397752     -4.003617      1.333517
  H      -3.082900     -4.470875      1.102888
  H      -0.966044     -5.781672      2.892977
  H      -1.787993     -6.532895      1.497165
  C       0.089682     -2.283293      2.597692
  N      -1.065328     -1.740300      3.307012
  C      -2.402491     -2.141452      2.895575
  C      -2.776046     -1.561034      1.518208
  C      -4.249022     -1.690039      1.213384
  C      -5.195825     -0.998231      1.985144
  C      -6.559028     -1.097135      1.706810
  C      -7.005225     -1.901491      0.654401
  C      -6.075449     -2.592997     -0.123293
  C      -4.709463     -2.481998      0.153706
  C      -8.164066     -6.675342      5.170204
  N      -7.354899     -5.523920      5.549607
  C      -6.621287     -4.746495      4.583420
  C      -7.461666     -4.359990      3.355012
  C      -8.666004     -3.520899      3.702951
  C      -9.954414     -3.922265      3.330262
  C     -11.069627     -3.136589      3.632752
  C     -10.911263     -1.930912      4.317294
  C      -9.630192     -1.514767      4.691093
  C      -8.521316     -2.302638      4.383925
  C      -2.993454     -6.713393      8.346266
  N      -2.813718     -5.279129      8.144862
  C      -1.948338     -4.853763      7.061990
  C      -0.456020     -5.076635      7.388949
  C       0.011807     -4.135902      8.468306
  C      -0.040972     -4.496216      9.820935
  C       0.356369     -3.599238     10.814064
  C       0.810409     -2.324020     10.467810
  C       0.869603     -1.953624      9.122244
  C       0.473530     -2.855426      8.132420
  H       0.230905     -3.375831      2.712062
  H       0.996717     -1.789110      2.972041
  H       0.015480     -2.053969      1.525537
  H      -0.966707     -1.916160      4.308455
  H      -3.074236     -1.673477      3.626635
  H      -2.186686     -2.021071      0.712603
  H      -2.490196     -0.498633      1.549832
  H      -4.858024     -0.358205      2.804660
  H      -7.280310     -0.545975      2.311853
  H      -8.072363     -1.983100      0.442377
  H      -6.411249     -3.212882     -0.956687
  H      -3.986055     -3.006737     -0.475300
  H      -8.720693     -7.009279      6.056288
  H      -8.906821     -6.379039      4.418426
  H      -7.601745     -7.543395      4.778750
  H      -6.782322     -5.712050      6.370893
  H      -6.343688     -3.812281      5.088609
  H      -6.797266     -3.797768      2.681092
  H      -7.788937     -5.252519      2.802843
  H     -10.085846     -4.862844      2.789142
  H     -12.064567     -3.468102      3.330719
  H     -11.779937     -1.315353      4.555578
  H      -9.496551     -0.569220      5.219979
  H      -7.522772     -1.956894      4.663298
  H      -2.033482     -7.187093      8.595790
  H      -3.425255     -7.243385      7.474501
  H      -3.664504     -6.867325      9.201573
  H      -3.724806     -4.832216      8.032905
  H      -2.086872     -3.767877      6.982584
  H       0.122564     -4.897432      6.470393
  H      -0.275325     -6.119337      7.687316
  H      -0.399916     -5.489738     10.097066
  H       0.312852     -3.897385     11.863054
  H       1.124534     -1.624104     11.243677
  H       1.234080     -0.963561      8.842362
  H       0.535384     -2.565975      7.079078
  N      -4.019661     -3.055608      5.452916
  N      -4.321584     -1.920356      6.056534
  H      -3.745436     -1.692940      6.872011
  H      -5.321923     -1.756040      6.198462
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.799630421146
  N      -2.682904     -3.608779      3.016622
  C      -2.266544     -4.429251      1.871421
  C      -1.914790     -5.824702      2.351657
  N      -2.976896     -6.300120      3.274540
  C      -4.191445     -6.747711      2.547387
  C      -5.385273     -6.632197      3.477073
  N      -5.317649     -5.340187      4.167304
  Mo     -3.581779     -4.495095      4.529166
  N      -2.346064     -5.430246      5.738064
  C      -1.663996     -6.653262      5.307375
  C      -2.486940     -7.328620      4.227307
  H      -1.530082     -7.354612      6.144851
  H      -0.649619     -6.418471      4.934534
  H      -3.368379     -7.801276      4.681709
  H      -1.911975     -8.106701      3.697409
  H      -6.305957     -6.713564      2.880295
  H      -5.406511     -7.464157      4.203233
  H      -4.333215     -6.068532      1.696398
  H      -4.056717     -7.772502      2.161184
  H      -1.389023     -3.999743      1.368376
  H      -3.072257     -4.463739      1.116950
  H      -0.974673     -5.787684      2.918933
  H      -1.787461     -6.530288      1.513198
  C       0.082984     -2.290765      2.666806
  N      -1.080672     -1.744062      3.359576
  C      -2.411939     -2.145735      2.930120
  C      -2.769535     -1.558628      1.550975
  C      -4.239453     -1.683063      1.230856
  C      -5.190881     -0.986112      1.992461
  C      -6.551855     -1.081753      1.702815
  C      -6.991171     -1.887221      0.648252
  C      -6.056569     -2.582899     -0.120109
  C      -4.692962     -2.475734      0.168684
  C      -8.189948     -6.677049      5.144633
  N      -7.383473     -5.527013      5.533787
  C      -6.638099     -4.750132      4.576680
  C      -7.466115     -4.357176      3.342298
  C      -8.673453     -3.519725      3.682951
  C      -9.959324     -3.924862      3.305348
  C     -11.077679     -3.141273      3.601185
  C     -10.925146     -1.933626      4.283662
  C      -9.646553     -1.513649      4.661999
  C      -8.534477     -2.299578      4.361580
  C      -2.955399     -6.725082      8.382668
  N      -2.788647     -5.291006      8.167805
  C      -1.946260     -4.865024      7.067352
  C      -0.446257     -5.074223      7.366161
  C       0.034807     -4.126386      8.433574
  C       0.022492     -4.486658      9.787132
  C       0.430573     -3.582816     10.769638
  C       0.855001     -2.300721     10.411730
  C       0.873761     -1.930118      9.065024
  C       0.467079     -2.838765      8.085850
  H       0.225487     -3.381791      2.794556
  H       0.985237     -1.790062      3.044136
  H       0.016850     -2.073709      1.591608
  H      -0.995932     -1.918173      4.362490
  H      -3.093243     -1.682836      3.655176
  H      -2.172696     -2.017095      0.750064
  H      -2.481945     -0.497060      1.590068
  H      -4.858149     -0.344832      2.813129
  H      -7.276672     -0.527066      2.300354
  H      -8.056646     -1.966335      0.427184
  H      -6.386965     -3.202970     -0.955532
  H      -3.965867     -3.002763     -0.454161
  H      -8.754373     -7.012566      6.025158
  H      -8.926280     -6.379505      4.387147
  H      -7.624777     -7.544797      4.756534
  H      -6.820882     -5.716654      6.361623
  H      -6.361403     -3.818656      5.087410
  H      -6.794982     -3.791754      2.677677
  H      -7.788803     -5.246606      2.782655
  H     -10.086375     -4.867041      2.765930
  H     -12.070487     -3.476066      3.295860
  H     -11.796230     -1.319453      4.516618
  H      -9.517166     -0.566300      5.188723
  H      -7.538088     -1.950323      4.644437
  H      -1.987166     -7.191389      8.613827
  H      -3.404180     -7.263079      7.524660
  H      -3.605363     -6.877174      9.254446
  H      -3.704693     -4.850830      8.069759
  H      -2.095181     -3.780689      6.986151
  H       0.112872     -4.891134      6.436338
  H      -0.251133     -6.114869      7.662518
  H      -0.313909     -5.485472     10.072529
  H       0.418537     -3.880916     11.819479
  H       1.177361     -1.595304     11.179188
  H       1.214883     -0.934413      8.775856
  H       0.497357     -2.549209      7.031363
  N      -4.039813     -3.071210      5.473047
  N      -4.341104     -1.936573      6.077021
  H      -3.767148     -1.709836      6.894164
  H      -5.341449     -1.766958      6.212604
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.799682661596
  N      -2.693517     -3.615975      3.043081
  C      -2.270708     -4.429464      1.895804
  C      -1.923811     -5.828554      2.369260
  N      -2.990368     -6.307841      3.284942
  C      -4.202698     -6.748627      2.549954
  C      -5.399807     -6.636976      3.475963
  N      -5.333542     -5.348362      4.172857
  Mo     -3.596990     -4.510233      4.547780
  N      -2.360672     -5.451222      5.751622
  C      -1.681951     -6.674897      5.317587
  C      -2.505926     -7.342477      4.233913
  H      -1.551080     -7.379231      6.152969
  H      -0.666435     -6.441746      4.946952
  H      -3.390103     -7.813668      4.684405
  H      -1.932955     -8.120658      3.701843
  H      -6.318184     -6.714789      2.875406
  H      -5.424290     -7.472937      4.197417
  H      -4.339528     -6.062668      1.703607
  H      -4.068196     -7.770990      2.157206
  H      -1.388972     -3.998174      1.401451
  H      -3.071419     -4.458116      1.135687
  H      -0.985780     -5.796849      2.940153
  H      -1.794959     -6.529586      1.527194
  C       0.075535     -2.296409      2.727340
  N      -1.094621     -1.754941      3.413484
  C      -2.421900     -2.153189      2.967256
  C      -2.763567     -1.557536      1.587956
  C      -4.229721     -1.679157      1.250566
  C      -5.189054     -0.985428      2.005359
  C      -6.546768     -1.077814      1.699796
  C      -6.974960     -1.876803      0.635716
  C      -6.032416     -2.569617     -0.125562
  C      -4.672163     -2.465918      0.179360
  C      -8.221182     -6.675354      5.115091
  N      -7.414848     -5.529865      5.517304
  C      -6.655196     -4.752935      4.571696
  C      -7.469270     -4.349907      3.331653
  C      -8.678405     -3.512465      3.665145
  C      -9.960956     -3.913584      3.271956
  C     -11.081110     -3.129923      3.560528
  C     -10.933762     -1.926323      4.251345
  C      -9.658428     -1.510613      4.645412
  C      -8.544492     -2.296574      4.352126
  C      -2.905650     -6.749423      8.412374
  N      -2.758967     -5.314336      8.189838
  C      -1.943039     -4.879897      7.073108
  C      -0.434920     -5.068810      7.342682
  C       0.053902     -4.111339      8.397908
  C       0.084869     -4.470638      9.751249
  C       0.498536     -3.557115     10.722459
  C       0.884881     -2.266235     10.353339
  C       0.860245     -1.896297      9.006487
  C       0.448281     -2.814588      8.038692
  H       0.214814     -3.389205      2.844272
  H       0.974324     -1.801925      3.120715
  H       0.021333     -2.067361      1.654010
  H      -1.019859     -1.937678      4.415587
  H      -3.110649     -1.694391      3.687759
  H      -2.157780     -2.011589      0.791256
  H      -2.475848     -0.496427      1.636971
  H      -4.865008     -0.348670      2.832984
  H      -7.277718     -0.525607      2.292018
  H      -8.037970     -1.953374      0.402143
  H      -6.353960     -3.184435     -0.968262
  H      -3.938913     -2.990168     -0.438654
  H      -8.796432     -7.011652      5.988333
  H      -8.948520     -6.373222      4.350655
  H      -7.655496     -7.544334      4.730414
  H      -6.863041     -5.724653      6.351233
  H      -6.378092     -3.825966      5.090486
  H      -6.790631     -3.781677      2.676937
  H      -7.788363     -5.235181      2.763531
  H     -10.083801     -4.852670      2.726199
  H     -12.071283     -3.461634      3.243380
  H     -11.806287     -1.312050      4.478588
  H      -9.532725     -0.566368      5.178534
  H      -7.550503     -1.950354      4.647077
  H      -1.926963     -7.204547      8.620792
  H      -3.370501     -7.293921      7.567357
  H      -3.531908     -6.905421      9.300661
  H      -3.681742     -4.884753      8.109411
  H      -2.107719     -3.797776      6.993827
  H       0.103189     -4.878662      6.401827
  H      -0.220658     -6.106373      7.636617
  H      -0.222023     -5.476410     10.045567
  H       0.520624     -3.854495     11.772329
  H       1.211364     -1.553203     11.111963
  H       1.171515     -0.893499      8.708299
  H       0.444339     -2.525500      6.983635
  N      -4.056010     -3.089140      5.496587
  N      -4.352977     -1.955153      6.102659
  H      -3.784268     -1.735495      6.925294
  H      -5.352649     -1.773749      6.226566
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.799737381145
  N      -2.703300     -3.628490      3.069569
  C      -2.278199     -4.435029      1.918808
  C      -1.934282     -5.837534      2.384746
  N      -3.003272     -6.320751      3.295312
  C      -4.213599     -6.757060      2.553858
  C      -5.413912     -6.648444      3.475959
  N      -5.350170     -5.361837      4.177273
  Mo     -3.613344     -4.529716      4.565972
  N      -2.375045     -5.475027      5.764948
  C      -1.697304     -6.697898      5.327450
  C      -2.521578     -7.359700      4.240872
  H      -1.568170     -7.404974      6.160832
  H      -0.681200     -6.464443      4.958667
  H      -3.407175     -7.831054      4.688399
  H      -1.949340     -8.137277      3.707027
  H      -6.330238     -6.724528      2.872131
  H      -5.440871     -7.487096      4.194146
  H      -4.346415     -6.065517      1.711371
  H      -4.078777     -7.777312      2.155783
  H      -1.394101     -4.002350      1.430022
  H      -3.076219     -4.457922      1.155613
  H      -0.997195     -5.810023      2.957407
  H      -1.805148     -6.534427      1.539318
  C       0.073150     -2.320741      2.783372
  N      -1.099005     -1.776859      3.464703
  C      -2.425306     -2.166737      3.006432
  C      -2.754296     -1.558338      1.629699
  C      -4.218776     -1.668106      1.281501
  C      -5.178146     -0.972606      2.034813
  C      -6.534476     -1.053031      1.719803
  C      -6.961405     -1.841715      0.647576
  C      -6.018852     -2.536307     -0.112065
  C      -4.659898     -2.444561      0.202319
  C      -8.252428     -6.680257      5.078163
  N      -7.449616     -5.537732      5.495537
  C      -6.673162     -4.760980      4.563608
  C      -7.469899     -4.345813      3.316226
  C      -8.680313     -3.506909      3.641325
  C      -9.959539     -3.902150      3.231622
  C     -11.080679     -3.117423      3.513295
  C     -10.937762     -1.918888      4.213825
  C      -9.665748     -1.509409      4.624777
  C      -8.550711     -2.296348      4.338337
  C      -2.851575     -6.777356      8.440655
  N      -2.727957     -5.341034      8.211560
  C      -1.940694     -4.896615      7.078376
  C      -0.425170     -5.062688      7.319958
  C       0.067266     -4.089509      8.359102
  C       0.145017     -4.441776      9.712120
  C       0.559973     -3.512792     10.668154
  C       0.899845     -2.213328     10.283964
  C       0.827858     -1.849947      8.936926
  C       0.415202     -2.783645      7.984500
  H       0.204912     -3.415301      2.892880
  H       0.971848     -1.835606      3.188434
  H       0.029158     -2.082889      1.711496
  H      -1.031810     -1.967175      4.465997
  H      -3.116296     -1.710491      3.726346
  H      -2.145715     -2.010135      0.833909
  H      -2.460274     -0.499509      1.689223
  H      -4.854893     -0.343711      2.868694
  H      -7.265427     -0.499412      2.310639
  H      -8.023413     -1.909056      0.406729
  H      -6.339362     -3.143143     -0.960906
  H      -3.926737     -2.970151     -0.414680
  H      -8.840185     -7.018123      5.942475
  H      -8.969127     -6.375228      4.304721
  H      -7.683741     -7.549542      4.698683
  H      -6.911048     -5.737887      6.336830
  H      -6.396536     -3.838855      5.091477
  H      -6.781293     -3.774517      2.674531
  H      -7.784964     -5.225763      2.737566
  H     -10.078859     -4.837076      2.678039
  H     -12.068258     -3.444354      3.183314
  H     -11.811154     -1.303852      4.435620
  H      -9.543329     -0.569243      5.165790
  H      -7.559149     -1.955482      4.647213
  H      -1.861835     -7.219525      8.623206
  H      -3.333189     -7.328539      7.609684
  H      -3.451170     -6.938385      9.346292
  H      -3.657469     -4.922949      8.151839
  H      -2.123009     -3.817339      7.001308
  H       0.092768     -4.869183      6.368440
  H      -0.190943     -6.095044      7.616871
  H      -0.125450     -5.454486     10.018459
  H       0.619302     -3.804728     11.718106
  H       1.226962     -1.488206     11.030771
  H       1.102636     -0.840170      8.626718
  H       0.373312     -2.499544      6.928828
  N      -4.072890     -3.111173      5.519820
  N      -4.366017     -1.978405      6.128493
  H      -3.796711     -1.761149      6.951249
  H      -5.364525     -1.788423      6.247504
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.799787575763
  N      -2.716037     -3.636575      3.095276
  C      -2.291700     -4.436088      1.939556
  C      -1.947540     -5.841808      2.396043
  N      -3.016201     -6.330700      3.303925
  C      -4.225635     -6.764907      2.559087
  C      -5.427354     -6.659577      3.479590
  N      -5.365970     -5.374021      4.183484
  Mo     -3.629186     -4.547003      4.584188
  N      -2.386069     -5.496056      5.775392
  C      -1.707806     -6.716486      5.332470
  C      -2.533270     -7.373702      4.244175
  H      -1.577506     -7.427122      6.162688
  H      -0.692297     -6.480439      4.963722
  H      -3.418168     -7.847429      4.690739
  H      -1.961523     -8.149072      3.706586
  H      -6.342969     -6.735569      2.874656
  H      -5.454357     -7.499806      4.195863
  H      -4.357464     -6.069755      1.719368
  H      -4.089959     -7.783436      2.156996
  H      -1.407686     -4.000770      1.452878
  H      -3.089909     -4.453716      1.176488
  H      -1.009937     -5.817881      2.968057
  H      -1.819319     -6.533552      1.546299
  C       0.065820     -2.351327      2.849174
  N      -1.108006     -1.794197      3.517110
  C      -2.432135     -2.175980      3.044316
  C      -2.746035     -1.555673      1.669388
  C      -4.207143     -1.660042      1.305290
  C      -5.173216     -0.971297      2.056386
  C      -6.526398     -1.046055      1.726581
  C      -6.943533     -1.822789      0.641890
  C      -5.994370     -2.510646     -0.115457
  C      -4.638386     -2.424094      0.213408
  C      -8.282060     -6.684186      5.041462
  N      -7.482798     -5.545355      5.475268
  C      -6.689342     -4.767727      4.558568
  C      -7.468214     -4.337365      3.304557
  C      -8.679546     -3.497478      3.623815
  C      -9.956152     -3.885656      3.199542
  C     -11.077486     -3.100074      3.478290
  C     -10.937343     -1.908046      4.190371
  C      -9.667902     -1.505681      4.615830
  C      -8.552617     -2.293381      4.332377
  C      -2.800458     -6.804732      8.463958
  N      -2.696907     -5.367641      8.229797
  C      -1.937126     -4.913313      7.082096
  C      -0.415475     -5.059125      7.298342
  C       0.078546     -4.069852      8.321443
  C       0.201690     -4.414012      9.672851
  C       0.616046     -3.469629     10.614209
  C       0.908836     -2.162800     10.216795
  C       0.790669     -1.807068      8.870879
  C       0.379264     -2.756033      7.933382
  H       0.182290     -3.447731      2.957820
  H       0.965543     -1.879032      3.266846
  H       0.038822     -2.110231      1.777431
  H      -1.053222     -1.986608      4.518895
  H      -3.126886     -1.721035      3.761458
  H      -2.130116     -2.001752      0.876082
  H      -2.450623     -0.498036      1.741414
  H      -4.857320     -0.352033      2.900209
  H      -7.262600     -0.497663      2.315715
  H      -8.003129     -1.885835      0.389559
  H      -6.307134     -3.108020     -0.973829
  H      -3.899947     -2.944495     -0.401660
  H      -8.886162     -7.021378      5.894706
  H      -8.983843     -6.375381      4.255839
  H      -7.710225     -7.554992      4.670426
  H      -6.958684     -5.750415      6.324484
  H      -6.413112     -3.851348      5.096677
  H      -6.769320     -3.761801      2.677944
  H      -7.778699     -5.210560      2.713076
  H     -10.073351     -4.815256      2.636646
  H     -12.063109     -3.421178      3.136867
  H     -11.810971     -1.292481      4.409773
  H      -9.547681     -0.570644      5.166149
  H      -7.562737     -1.958916      4.653308
  H      -1.801564     -7.236761      8.618269
  H      -3.301085     -7.361404      7.648191
  H      -3.372414     -6.969361      9.386697
  H      -3.631429     -4.958570      8.192258
  H      -2.134593     -3.836669      7.009005
  H       0.084502     -4.865328      6.337308
  H      -0.163101     -6.085681      7.600093
  H      -0.031317     -5.432758      9.990102
  H       0.711494     -3.755318     11.663206
  H       1.235201     -1.425761     10.952171
  H       1.028467     -0.791269      8.549984
  H       0.300325     -2.477628      6.878196
  N      -4.087539     -3.131185      5.544002
  N      -4.375660     -1.999425      6.155473
  H      -3.806578     -1.785739      6.979222
  H      -5.372691     -1.799358      6.268816
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.799829493731
  N      -2.732165     -3.641180      3.123083
  C      -2.305705     -4.434484      1.963642
  C      -1.960067     -5.842544      2.411817
  N      -3.028761     -6.338062      3.316108
  C      -4.236567     -6.770900      2.567713
  C      -5.440239     -6.668883      3.485979
  N      -5.380909     -5.385244      4.193814
  Mo     -3.644976     -4.561910      4.605842
  N      -2.396761     -5.514246      5.789343
  C      -1.718331     -6.732374      5.340785
  C      -2.544643     -7.385451      4.250618
  H      -1.586408     -7.446816      6.167587
  H      -0.703541     -6.493730      4.971809
  H      -3.428671     -7.861888      4.696203
  H      -1.973207     -8.157925      3.708642
  H      -6.354515     -6.743575      2.878927
  H      -5.468498     -7.510998      4.199963
  H      -4.367590     -6.073458      1.729735
  H      -4.099239     -7.788005      2.162707
  H      -1.421810     -3.995566      1.479856
  H      -3.103182     -4.448494      1.199886
  H      -1.022778     -5.821089      2.984413
  H      -1.830556     -6.528875      1.557947
  C       0.050864     -2.372865      2.916622
  N      -1.125994     -1.803550      3.568640
  C      -2.446568     -2.180746      3.081667
  C      -2.746430     -1.553127      1.706791
  C      -4.204115     -1.653422      1.327461
  C      -5.177271     -0.969916      2.074150
  C      -6.527028     -1.040564      1.729788
  C      -6.933751     -1.808479      0.634956
  C      -5.977534     -2.490813     -0.118361
  C      -4.624720     -2.407742      0.224739
  C      -8.314316     -6.683676      5.006544
  N      -7.516192     -5.550240      5.456117
  C      -6.704936     -4.772917      4.554950
  C      -7.463361     -4.329778      3.292178
  C      -8.677051     -3.489051      3.600510
  C      -9.949083     -3.871569      3.158009
  C     -11.072101     -3.085281      3.428042
  C     -10.938241     -1.898200      4.149450
  C      -9.673346     -1.501235      4.592939
  C      -8.556370     -2.289612      4.318199
  C      -2.744443     -6.827895      8.491585
  N      -2.663440     -5.390446      8.250726
  C      -1.931630     -4.928095      7.088634
  C      -0.404323     -5.057070      7.277218
  C       0.096129     -4.055888      8.285400
  C       0.260733     -4.393900      9.633816
  C       0.680244     -3.438850     10.562218
  C       0.937111     -2.127702     10.154627
  C       0.777917     -1.778084      8.811241
  C       0.361354     -2.737450      7.886867
  H       0.154466     -3.470272      3.028129
  H       0.949945     -1.909331      3.345318
  H       0.040620     -2.132692      1.844333
  H      -1.084214     -1.994245      4.571528
  H      -3.147017     -1.727076      3.794110
  H      -2.123623     -1.995747      0.916986
  H      -2.450268     -0.496333      1.787304
  H      -4.869328     -0.357994      2.926239
  H      -7.268820     -0.496551      2.315997
  H      -7.990767     -1.868724      0.371469
  H      -6.282049     -3.081198     -0.984510
  H      -3.880434     -2.923875     -0.386827
  H      -8.936478     -7.017678      5.847973
  H      -8.998967     -6.369602      4.207883
  H      -7.740929     -7.557662      4.645687
  H      -7.007279     -5.759816      6.313379
  H      -6.430486     -3.861338      5.102124
  H      -6.753105     -3.750949      2.681701
  H      -7.766788     -5.197232      2.688523
  H     -10.061466     -4.797219      2.587656
  H     -12.054101     -3.401807      3.072203
  H     -11.813230     -1.282184      4.362077
  H      -9.558119     -0.570053      5.150833
  H      -7.569743     -1.959503      4.653291
  H      -1.736861     -7.248366      8.617788
  H      -3.262194     -7.392871      7.692445
  H      -3.287952     -6.995973      9.430814
  H      -3.602775     -4.991469      8.233593
  H      -2.141814     -3.853771      7.019673
  H       0.076405     -4.864235      6.306280
  H      -0.135250     -6.078681      7.580924
  H       0.056294     -5.416069      9.959680
  H       0.807647     -3.719677     11.609125
  H       1.267682     -1.382465     10.879775
  H       0.987933     -0.758835      8.481973
  H       0.251071     -2.463597      6.833042
  N      -4.104139     -3.149342      5.570816
  N      -4.389617     -2.018337      6.184105
  H      -3.821241     -1.806505      7.008795
  H      -5.385836     -1.812629      6.293891
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.799867274072
  N      -2.754353     -3.640600      3.149377
  C      -2.325717     -4.429321      1.986998
  C      -1.974868     -5.838267      2.427934
  N      -3.041430     -6.342070      3.330270
  C      -4.247971     -6.776017      2.580743
  C      -5.452081     -6.677010      3.498668
  N      -5.393944     -5.394858      4.209503
  Mo     -3.659361     -4.573106      4.629721
  N      -2.403243     -5.527364      5.803712
  C      -1.725592     -6.743728      5.349252
  C      -2.553691     -7.393478      4.258199
  H      -1.590938     -7.461910      6.172448
  H      -0.711986     -6.502883      4.978652
  H      -3.435707     -7.873340      4.704240
  H      -1.982851     -8.162246      3.710510
  H      -6.365980     -6.750917      2.891130
  H      -5.480207     -7.520131      4.211452
  H      -4.380533     -6.079077      1.742579
  H      -4.108345     -7.792555      2.175160
  H      -1.443791     -3.985468      1.503892
  H      -3.123916     -4.442551      1.224141
  H      -1.037241     -5.817252      2.999940
  H      -1.843461     -6.519065      1.569983
  C       0.023880     -2.385696      2.987335
  N      -1.157907     -1.800697      3.615632
  C      -2.472121     -2.179306      3.112745
  C      -2.757167     -1.550155      1.735276
  C      -4.210188     -1.651898      1.337924
  C      -5.194899     -0.977757      2.077794
  C      -6.539878     -1.049393      1.715497
  C      -6.930259     -1.809704      0.609520
  C      -5.962496     -2.482380     -0.137565
  C      -4.614196     -2.397533      0.223111
  C      -8.346664     -6.681341      4.966447
  N      -7.549048     -5.556300      5.436991
  C      -6.718576     -4.776649      4.555793
  C      -7.453126     -4.317035      3.283780
  C      -8.670302     -3.477085      3.580150
  C      -9.936159     -3.853012      3.115229
  C     -11.061741     -3.067015      3.375543
  C     -10.936610     -1.886804      4.109551
  C      -9.677800     -1.495992      4.575210
  C      -8.558319     -2.283973      4.309969
  C      -2.684679     -6.845213      8.521490
  N      -2.627891     -5.408380      8.270847
  C      -1.921861     -4.939338      7.096230
  C      -0.389756     -5.054932      7.258967
  C       0.119523     -4.047051      8.255990
  C       0.311533     -4.382175      9.601568
  C       0.740133     -3.422851     10.521477
  C       0.980158     -2.110493     10.107987
  C       0.794900     -1.763957      8.767070
  C       0.368651     -2.727339      7.851377
  H       0.112366     -3.483613      3.106361
  H       0.920779     -1.929944      3.428641
  H       0.035703     -2.151055      1.913750
  H      -1.132509     -1.982432      4.620758
  H      -3.181756     -1.726594      3.816725
  H      -2.124762     -1.989543      0.951399
  H      -2.463991     -0.492965      1.821207
  H      -4.899571     -0.372321      2.938956
  H      -7.290787     -0.513133      2.297230
  H      -7.983639     -1.871200      0.332189
  H      -6.254085     -3.066570     -1.012329
  H      -3.860234     -2.905912     -0.383026
  H      -8.992137     -7.011115      5.791821
  H      -9.008119     -6.358425      4.151924
  H      -7.772242     -7.559577      4.617816
  H      -7.057253     -5.772787      6.302421
  H      -6.447487     -3.871120      5.114741
  H      -6.730033     -3.732816      2.694051
  H      -7.746394     -5.176677      2.663995
  H     -10.041823     -4.773194      2.534797
  H     -12.038784     -3.378166      3.001784
  H     -11.813607     -1.271112      4.314733
  H      -9.569627     -0.570065      5.143179
  H      -7.576034     -1.958456      4.661935
  H      -1.669204     -7.253290      8.620872
  H      -3.217312     -7.422158      7.740920
  H      -3.199872     -7.014933      9.476346
  H      -3.571868     -5.020405      8.270844
  H      -2.142168     -3.866783      7.032086
  H       0.073402     -4.864041      6.279298
  H      -0.106588     -6.072807      7.562126
  H       0.120549     -5.405160      9.932773
  H       0.887911     -3.701538     11.566266
  H       1.318281     -1.361995     10.826236
  H       0.992393     -0.743862      8.432647
  H       0.240622     -2.455570      6.798984
  N      -4.119221     -3.163461      5.598679
  N      -4.403219     -2.032088      6.211778
  H      -3.838376     -1.822281      7.039410
  H      -5.399071     -1.821929      6.316509
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.799902975841
  N      -2.773136     -3.645864      3.176009
  C      -2.336914     -4.430000      2.013109
  C      -1.985728     -5.840008      2.449821
  N      -3.054732     -6.349345      3.346097
  C      -4.258163     -6.780830      2.590913
  C      -5.465547     -6.685119      3.504884
  N      -5.407675     -5.407748      4.224007
  Mo     -3.675313     -4.586695      4.652605
  N      -2.415300     -5.542611      5.821445
  C      -1.740826     -6.759638      5.363841
  C      -2.569730     -7.404953      4.270711
  H      -1.606790     -7.480501      6.184796
  H      -0.726939     -6.519923      4.993448
  H      -3.452995     -7.884238      4.714891
  H      -2.000303     -8.172904      3.720483
  H      -6.376911     -6.753383      2.893082
  H      -5.498575     -7.532114      4.212872
  H      -4.387916     -6.082236      1.753737
  H      -4.116792     -7.796289      2.183129
  H      -1.453245     -3.982827      1.536205
  H      -3.131262     -4.441637      1.246246
  H      -1.050189     -5.820796      3.025164
  H      -1.850044     -6.516356      1.588999
  C       0.001948     -2.385848      3.054262
  N      -1.188788     -1.803703      3.667200
  C      -2.495686     -2.183313      3.146644
  C      -2.766717     -1.549927      1.768068
  C      -4.215048     -1.651012      1.353389
  C      -5.210024     -0.984246      2.086091
  C      -6.550226     -1.055128      1.706597
  C      -6.925459     -1.807369      0.589887
  C      -5.947360     -2.472547     -0.150503
  C      -4.603826     -2.388304      0.227541
  C      -8.383953     -6.681194      4.916893
  N      -7.583436     -5.570239      5.414593
  C      -6.733505     -4.784861      4.558018
  C      -7.442643     -4.304140      3.279070
  C      -8.663052     -3.464920      3.563127
  C      -9.920211     -3.829940      3.067111
  C     -11.048704     -3.044274      3.315606
  C     -10.935264     -1.875035      4.068770
  C      -9.685018     -1.494656      4.565202
  C      -8.562664     -2.282309      4.311628
  C      -2.623835     -6.858785      8.558108
  N      -2.594619     -5.423665      8.293778
  C      -1.916557     -4.949957      7.105045
  C      -0.379992     -5.048826      7.236822
  C       0.141642     -4.034583      8.220577
  C       0.365475     -4.366344      9.562224
  C       0.806967     -3.402768     10.471515
  C       1.028895     -2.089427     10.051179
  C       0.812331     -1.746319      8.714018
  C       0.372992     -2.713854      7.808859
  H       0.084278     -3.485178      3.163689
  H       0.891842     -1.937129      3.516488
  H       0.034508     -2.140707      1.983367
  H      -1.177477     -1.987239      4.672143
  H      -3.215395     -1.734764      3.843003
  H      -2.125532     -1.985428      0.989250
  H      -2.475799     -0.492659      1.860595
  H      -4.926531     -0.385045      2.955605
  H      -7.309275     -0.525485      2.283844
  H      -7.975209     -1.868476      0.298987
  H      -6.227053     -3.050346     -1.033381
  H      -3.841180     -2.890041     -0.373269
  H      -9.052490     -7.009544      5.724239
  H      -9.021846     -6.342754      4.090039
  H      -7.812100     -7.563549      4.574600
  H      -7.109792     -5.799219      6.286749
  H      -6.465727     -3.888360      5.133022
  H      -6.706429     -3.713617      2.712453
  H      -7.725118     -5.153530      2.640382
  H     -10.016843     -4.741639      2.471872
  H     -12.018710     -3.346998      2.917481
  H     -11.814517     -1.259668      4.265108
  H      -9.585948     -0.577240      5.148429
  H      -7.586776     -1.964118      4.687557
  H      -1.600521     -7.252326      8.632720
  H      -3.169095     -7.451361      7.798196
  H      -3.110006     -7.027717      9.528300
  H      -3.544168     -5.049817      8.308561
  H      -2.149435     -3.879702      7.044183
  H       0.061112     -4.858151      6.247047
  H      -0.079926     -6.062961      7.536423
  H       0.188504     -5.389957      9.899129
  H       0.979169     -3.679071     11.513195
  H       1.377244     -1.337437     10.760851
  H       0.995638     -0.725443      8.373920
  H       0.222347     -2.444085      6.758760
  N      -4.138357     -3.179772      5.624156
  N      -4.421257     -2.047990      6.236593
  H      -3.853622     -1.835153      7.061533
  H      -5.416976     -1.838574      6.344643
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.799956628905
  N      -2.804499     -3.645103      3.194779
  C      -2.359805     -4.427898      2.033688
  C      -1.999695     -5.835186      2.470582
  N      -3.066327     -6.352628      3.364759
  C      -4.267402     -6.787124      2.608928
  C      -5.475489     -6.695239      3.522375
  N      -5.416132     -5.423544      4.250839
  Mo     -3.687861     -4.594754      4.677423
  N      -2.416318     -5.546617      5.838187
  C      -1.746388     -6.765365      5.378100
  C      -2.578529     -7.409506      4.286492
  H      -1.610336     -7.487327      6.197786
  H      -0.733290     -6.527763      5.004353
  H      -3.460800     -7.888753      4.732567
  H      -2.010982     -8.176360      3.732902
  H      -6.386035     -6.756741      2.908948
  H      -5.511814     -7.546207      4.225451
  H      -4.398847     -6.091463      1.769693
  H      -4.122767     -7.802843      2.202657
  H      -1.478180     -3.974685      1.558481
  H      -3.152643     -4.445275      1.265301
  H      -1.064886     -5.811683      3.046870
  H      -1.858074     -6.508531      1.608253
  C      -0.044987     -2.368553      3.118616
  N      -1.248924     -1.785157      3.702384
  C      -2.543116     -2.179170      3.162757
  C      -2.800571     -1.553137      1.778007
  C      -4.242227     -1.663866      1.342508
  C      -5.254008     -1.008855      2.062505
  C      -6.587178     -1.087248      1.660696
  C      -6.938200     -1.835475      0.533440
  C      -5.943230     -2.489240     -0.194707
  C      -4.606877     -2.397425      0.205958
  C      -8.424204     -6.682743      4.850450
  N      -7.617989     -5.596714      5.391148
  C      -6.744048     -4.797953      4.573294
  C      -7.417884     -4.281005      3.288468
  C      -8.640461     -3.441105      3.558762
  C      -9.886577     -3.787495      3.023352
  C     -11.016378     -2.999498      3.258326
  C     -10.915262     -1.846118      4.037186
  C      -9.675678     -1.483460      4.572453
  C      -8.552185     -2.273393      4.332088
  C      -2.549365     -6.866516      8.593916
  N      -2.556010     -5.434405      8.313940
  C      -1.902735     -4.952315      7.115393
  C      -0.362926     -5.034607      7.219333
  C       0.171962     -4.026054      8.201579
  C       0.400918     -4.366344      9.540745
  C       0.858242     -3.412365     10.452085
  C       1.092338     -2.099623     10.036466
  C       0.871647     -1.748300      8.702192
  C       0.415963     -2.706432      7.794742
  H       0.029302     -3.468585      3.225824
  H       0.833725     -1.924296      3.605737
  H       0.018153     -2.119851      2.049718
  H      -1.256701     -1.957155      4.709068
  H      -3.278812     -1.735595      3.845482
  H      -2.146364     -1.985688      1.008487
  H      -2.518370     -0.493460      1.870371
  H      -4.989448     -0.412305      2.939852
  H      -7.359523     -0.567766      2.229530
  H      -7.982501     -1.902487      0.224667
  H      -6.204001     -3.063823     -1.085469
  H      -3.829945     -2.889021     -0.384920
  H      -9.128645     -7.007056      5.628356
  H      -9.023244     -6.317517      4.006451
  H      -7.858908     -7.572500      4.516728
  H      -7.168685     -5.847849      6.269831
  H      -6.482600     -3.916825      5.174819
  H      -6.662878     -3.680845      2.758114
  H      -7.684889     -5.111684      2.619239
  H      -9.973629     -4.686349      2.407440
  H     -11.977453     -3.287747      2.829109
  H     -11.795448     -1.228921      4.223377
  H      -9.586301     -0.578029      5.175615
  H      -7.583955     -1.967536      4.737436
  H      -1.517299     -7.240389      8.647363
  H      -3.099856     -7.480842      7.855097
  H      -3.007963     -7.035718      9.577574
  H      -3.513110     -5.080808      8.337707
  H      -2.148571     -3.884124      7.061037
  H       0.058123     -4.837613      6.222153
  H      -0.046551     -6.047890      7.505619
  H       0.213909     -5.389186      9.874201
  H       1.033881     -3.696005     11.491220
  H       1.453359     -1.354686     10.747257
  H       1.064497     -0.728092      8.365354
  H       0.265931     -2.429073      6.746879
  N      -4.154553     -3.189682      5.648947
  N      -4.439236     -2.055448      6.256478
  H      -3.868468     -1.835291      7.077420
  H      -5.435758     -1.852856      6.371611
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.800025443352
  N      -2.826636     -3.653935      3.215977
  C      -2.371276     -4.430994      2.055842
  C      -2.009173     -5.838240      2.491202
  N      -3.078182     -6.361467      3.378680
  C      -4.275901     -6.792770      2.616434
  C      -5.487792     -6.706781      3.525736
  N      -5.428151     -5.443492      4.268349
  Mo     -3.703212     -4.610615      4.697928
  N      -2.425774     -5.561580      5.853736
  C      -1.759763     -6.781771      5.391747
  C      -2.593427     -7.421261      4.298854
  H      -1.625408     -7.505096      6.210409
  H      -0.745926     -6.546968      5.018188
  H      -3.477763     -7.898475      4.742810
  H      -2.027474     -8.188777      3.744385
  H      -6.395398     -6.757738      2.907109
  H      -5.531225     -7.565366      4.219130
  H      -4.404194     -6.092977      1.780236
  H      -4.129220     -7.806402      2.205389
  H      -1.487674     -3.973708      1.588033
  H      -3.158673     -4.449094      1.281703
  H      -1.077040     -5.813782      3.071694
  H      -1.861505     -6.508650      1.627468
  C      -0.077578     -2.368419      3.193415
  N      -1.293114     -1.784792      3.752065
  C      -2.575774     -2.186113      3.190647
  C      -2.816151     -1.558256      1.803673
  C      -4.250809     -1.672835      1.346907
  C      -5.275553     -1.024510      2.054645
  C      -6.602361     -1.105617      1.632821
  C      -6.933628     -1.848918      0.496352
  C      -5.925601     -2.496289     -0.219650
  C      -4.596065     -2.402906      0.201944
  C      -8.459813     -6.691985      4.783212
  N      -7.653090     -5.627303      5.363740
  C      -6.758456     -4.816059      4.582958
  C      -7.401549     -4.262717      3.297505
  C      -8.622417     -3.418573      3.559795
  C      -9.860411     -3.744111      2.993252
  C     -10.987869     -2.950231      3.219319
  C     -10.892615     -1.811767      4.020612
  C      -9.660887     -1.469887      4.587101
  C      -8.539690     -2.265496      4.355214
  C      -2.479390     -6.878791      8.625532
  N      -2.518917     -5.449912      8.332789
  C      -1.896103     -4.960232      7.121317
  C      -0.354055     -5.016928      7.190598
  C       0.189414     -4.006514      8.165845
  C       0.443220     -4.348609      9.500265
  C       0.908537     -3.393915     10.406570
  C       1.125051     -2.078016      9.990991
  C       0.878557     -1.724641      8.661894
  C       0.415328     -2.683782      7.759101
  H      -0.007679     -3.468914      3.300537
  H       0.790383     -1.925833      3.700857
  H       0.009366     -2.118446      2.126377
  H      -1.319512     -1.953096      4.758968
  H      -3.325313     -1.749732      3.862698
  H      -2.149122     -1.985872      1.042420
  H      -2.539706     -0.497695      1.902905
  H      -5.026404     -0.430776      2.938405
  H      -7.384836     -0.592002      2.193000
  H      -7.972880     -1.917531      0.171165
  H      -6.171018     -3.066998     -1.117247
  H      -3.808518     -2.888710     -0.379675
  H      -9.193386     -7.015514      5.534194
  H      -9.026140     -6.304644      3.926965
  H      -7.899192     -7.586426      4.454113
  H      -7.226707     -5.899378      6.247513
  H      -6.501865     -3.951855      5.210996
  H      -6.630313     -3.655680      2.798969
  H      -7.658662     -5.074103      2.601306
  H      -9.942614     -4.630340      2.358732
  H     -11.942406     -3.222161      2.765600
  H     -11.770868     -1.189805      4.199924
  H      -9.575695     -0.575733      5.207404
  H      -7.577075     -1.974606      4.784576
  H      -1.439814     -7.234270      8.657023
  H      -3.037189     -7.510736      7.907420
  H      -2.909424     -7.046888      9.622364
  H      -3.482448     -5.115321      8.370485
  H      -2.160781     -3.896004      7.072055
  H       0.039824     -4.807298      6.184637
  H      -0.014278     -6.027044      7.461872
  H       0.269562     -5.373924      9.833494
  H       1.104540     -3.679421     11.441549
  H       1.492006     -1.332086     10.697706
  H       1.056688     -0.701778      8.325038
  H       0.244593     -2.403598      6.715268
  N      -4.174423     -3.208571      5.671945
  N      -4.459656     -2.073206      6.276817
  H      -3.890017     -1.851662      7.098195
  H      -5.456283     -1.870041      6.390237
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.800075340363
  N      -2.835812     -3.674542      3.229636
  C      -2.365479     -4.441650      2.071020
  C      -2.008890     -5.851245      2.505397
  N      -3.085658     -6.376462      3.381643
  C      -4.278817     -6.799091      2.606842
  C      -5.498935     -6.720307      3.507004
  N      -5.440221     -5.469090      4.270032
  Mo     -3.717695     -4.633933      4.705155
  N      -2.442087     -5.586090      5.862997
  C      -1.777598     -6.807047      5.400716
  C      -2.609418     -7.439212      4.303254
  H      -1.650040     -7.531193      6.219525
  H      -0.760889     -6.575566      5.032495
  H      -3.499159     -7.913150      4.739651
  H      -2.042998     -8.209025      3.751989
  H      -6.400611     -6.754573      2.878462
  H      -5.555264     -7.591295      4.183775
  H      -4.398576     -6.087378      1.779456
  H      -4.130852     -7.807898      2.184421
  H      -1.474820     -3.983017      1.617804
  H      -3.141738     -4.456206      1.285264
  H      -1.081891     -5.827544      3.094129
  H      -1.854467     -6.520723      1.641937
  C      -0.092328     -2.383704      3.257337
  N      -1.316773     -1.803656      3.801902
  C      -2.590466     -2.206154      3.219226
  C      -2.812506     -1.570895      1.833438
  C      -4.242354     -1.680938      1.362508
  C      -5.269684     -1.025508      2.060183
  C      -6.593909     -1.102813      1.629133
  C      -6.919710     -1.847174      0.491906
  C      -5.908854     -2.501702     -0.213816
  C      -4.582729     -2.414780      0.218545
  C      -8.485687     -6.714945      4.728077
  N      -7.681240     -5.664468      5.337599
  C      -6.773973     -4.842283      4.585029
  C      -7.398834     -4.257164      3.306078
  C      -8.608093     -3.398242      3.571316
  C      -9.848463     -3.700803      2.996704
  C     -10.963611     -2.889520      3.221055
  C     -10.853872     -1.757128      4.029520
  C      -9.619755     -1.439783      4.605376
  C      -8.510548     -2.252418      4.374583
  C      -2.399680     -6.897990      8.646498
  N      -2.482723     -5.473100      8.344815
  C      -1.899365     -4.970478      7.118519
  C      -0.357857     -4.983276      7.146287
  C       0.182278     -3.970214      8.120247
  C       0.451594     -4.310348      9.452090
  C       0.907956     -3.349512     10.355937
  C       1.096726     -2.028569      9.941421
  C       0.831676     -1.676486      8.615938
  C       0.378740     -2.642380      7.714898
  H      -0.017429     -3.483972      3.370201
  H       0.767862     -1.934983      3.772465
  H       0.001704     -2.138294      2.189964
  H      -1.356721     -1.978128      4.807632
  H      -3.350974     -1.778934      3.884459
  H      -2.137285     -1.996994      1.078416
  H      -2.535120     -0.511525      1.942181
  H      -5.025250     -0.429464      2.943592
  H      -7.377825     -0.582969      2.181256
  H      -7.956567     -1.911461      0.158288
  H      -6.150185     -3.073284     -1.111925
  H      -3.793736     -2.907309     -0.355519
  H      -9.240217     -7.037929      5.458816
  H      -9.029236     -6.315100      3.863281
  H      -7.929269     -7.613425      4.402585
  H      -7.270615     -5.954756      6.223114
  H      -6.517868     -3.995371      5.236837
  H      -6.615182     -3.651560      2.824167
  H      -7.661316     -5.051583      2.592728
  H      -9.940791     -4.580066      2.354127
  H     -11.920149     -3.143287      2.760872
  H     -11.722238     -1.120911      4.206731
  H      -9.521908     -0.550049      5.230126
  H      -7.545607     -1.978781      4.810018
  H      -1.350181     -7.224979      8.653251
  H      -2.962370     -7.547920      7.949169
  H      -2.795817     -7.068005      9.657081
  H      -3.453689     -5.164057      8.402228
  H      -2.196241     -3.914449      7.075292
  H      -0.002334     -4.739110      6.132958
  H       0.018268     -5.988405      7.388264
  H       0.299418     -5.339995      9.783007
  H       1.118992     -3.633498     11.388369
  H       1.456006     -1.277503     10.646613
  H       0.986295     -0.649392      8.280464
  H       0.186965     -2.362368      6.674905
  N      -4.194040     -3.236563      5.685139
  N      -4.481119     -2.103174      6.292586
  H      -3.910617     -1.883735      7.113918
  H      -5.477485     -1.899805      6.405665
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.800122731317
  N      -2.857051     -3.671894      3.256084
  C      -2.383365     -4.434868      2.095008
  C      -2.021092     -5.845318      2.521526
  N      -3.095809     -6.379296      3.395296
  C      -4.286796     -6.804244      2.618512
  C      -5.507990     -6.728110      3.516969
  N      -5.452735     -5.477323      4.281273
  Mo     -3.732052     -4.644162      4.727755
  N      -2.449659     -5.597662      5.877655
  C      -1.784213     -6.816128      5.409595
  C      -2.615862     -7.445740      4.310149
  H      -1.653779     -7.544310      6.224449
  H      -0.768791     -6.580434      5.040765
  H      -3.503342     -7.924649      4.746132
  H      -2.048511     -8.210785      3.753446
  H      -6.409045     -6.763814      2.887699
  H      -5.563018     -7.599071      4.193865
  H      -4.407798     -6.093962      1.789982
  H      -4.135657     -7.812710      2.196740
  H      -1.494517     -3.971025      1.643322
  H      -3.159685     -4.448221      1.309599
  H      -1.093753     -5.822287      3.109690
  H      -1.864613     -6.508672      1.653842
  C      -0.120952     -2.393445      3.318967
  N      -1.346818     -1.799706      3.844544
  C      -2.614282     -2.202801      3.248881
  C      -2.823199     -1.564966      1.862062
  C      -4.248261     -1.675372      1.375853
  C      -5.285481     -1.030863      2.068779
  C      -6.604593     -1.108337      1.622369
  C      -6.915656     -1.843773      0.475306
  C      -5.894897     -2.486952     -0.226318
  C      -4.573279     -2.397787      0.220231
  C      -8.508423     -6.712952      4.684139
  N      -7.709887     -5.669731      5.312992
  C      -6.786752     -4.846124      4.581400
  C      -7.388497     -4.247142      3.296617
  C      -8.601904     -3.390536      3.551349
  C      -9.835648     -3.690219      2.961675
  C     -10.954027     -2.881646      3.180272
  C     -10.854057     -1.754983      3.997760
  C      -9.626431     -1.439872      4.588315
  C      -8.514075     -2.249739      4.363276
  C      -2.353050     -6.901883      8.674514
  N      -2.455252     -5.480869      8.361249
  C      -1.891796     -4.979969      7.125741
  C      -0.348713     -4.992817      7.135942
  C       0.201722     -3.969655      8.093875
  C       0.477741     -4.295863      9.427921
  C       0.945193     -3.327329     10.317930
  C       1.140835     -2.012903      9.886825
  C       0.871665     -1.675133      8.558399
  C       0.406709     -2.648478      7.671678
  H      -0.062604     -3.494711      3.429311
  H       0.736618     -1.958045      3.849446
  H      -0.004482     -2.145640      2.254292
  H      -1.400541     -1.968830      4.850548
  H      -3.381616     -1.775772      3.906560
  H      -2.140310     -1.987476      1.112148
  H      -2.548271     -0.505499      1.976134
  H      -5.052744     -0.443215      2.960958
  H      -7.396504     -0.597572      2.171644
  H      -7.948672     -1.909052      0.130363
  H      -6.124397     -3.051104     -1.132170
  H      -3.776080     -2.881381     -0.349993
  H      -9.282671     -7.030208      5.396439
  H      -9.027478     -6.307296      3.806800
  H      -7.951313     -7.615388      4.371284
  H      -7.315866     -5.966120      6.203959
  H      -6.537039     -4.005564      5.243739
  H      -6.596112     -3.637316      2.835397
  H      -7.638044     -5.034256      2.570453
  H      -9.920613     -4.565582      2.312724
  H     -11.905436     -3.132907      2.708164
  H     -11.725164     -1.121296      4.170599
  H      -9.536555     -0.554609      5.220589
  H      -7.553641     -1.978460      4.809895
  H      -1.301247     -7.220305      8.657351
  H      -2.926628     -7.564355      7.998273
  H      -2.723128     -7.065291      9.696034
  H      -3.426807     -5.177589      8.433623
  H      -2.189444     -3.924326      7.084031
  H      -0.003458     -4.763276      6.116064
  H       0.029940     -5.994658      7.386517
  H       0.320995     -5.320162      9.772494
  H       1.159483     -3.600456     11.352597
  H       1.509513     -1.256162     10.581003
  H       1.033222     -0.653698      8.209129
  H       0.215869     -2.380111      6.628652
  N      -4.209887     -3.250137      5.711873
  N      -4.497203     -2.117932      6.321537
  H      -3.926803     -1.898966      7.143061
  H      -5.493520     -1.914504      6.434858
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.800112244782
  N      -2.832176     -3.657231      3.231438
  C      -2.370541     -4.425310      2.067740
  C      -2.009800     -5.836881      2.492583
  N      -3.081350     -6.365948      3.373986
  C      -4.276483     -6.794272      2.604349
  C      -5.493086     -6.712601      3.508063
  N      -5.438653     -5.452317      4.256807
  Mo     -3.714015     -4.625428      4.701823
  N      -2.438381     -5.581317      5.855803
  C      -1.767997     -6.797237      5.387839
  C      -2.597775     -7.430519      4.288601
  H      -1.635679     -7.525642      6.202331
  H      -0.753589     -6.556745      5.019559
  H      -3.482711     -7.912908      4.726450
  H      -2.028510     -8.193978      3.731862
  H      -6.397870     -6.760442      2.884620
  H      -5.539347     -7.575752      4.195544
  H      -4.401794     -6.087799      1.773031
  H      -4.127546     -7.804573      2.186835
  H      -1.484316     -3.964930      1.607684
  H      -3.153431     -4.436486      1.289264
  H      -1.078878     -5.815726      3.075154
  H      -1.860863     -6.501996      1.625183
  C      -0.086492     -2.385266      3.239918
  N      -1.301128     -1.791404      3.791153
  C      -2.580375     -2.189428      3.217015
  C      -2.806426     -1.553383      1.831790
  C      -4.237870     -1.666191      1.364026
  C      -5.266314     -1.018513      2.066823
  C      -6.591094     -1.099912      1.638184
  C      -6.917307     -1.844497      0.501306
  C      -5.905368     -2.489908     -0.210548
  C      -4.577285     -2.394089      0.216229
  C      -8.463156     -6.707242      4.766601
  N      -7.667761     -5.633211      5.345627
  C      -6.769065     -4.822919      4.567843
  C      -7.409682     -4.266939      3.283143
  C      -8.622614     -3.413226      3.553064
  C      -9.872549     -3.738773      3.013792
  C     -10.990811     -2.935536      3.252413
  C     -10.874132     -1.788778      4.039077
  C      -9.630434     -1.447725      4.578730
  C      -8.518296     -2.252527      4.334365
  C      -2.435697     -6.894425      8.637864
  N      -2.503448     -5.468545      8.336702
  C      -1.901081     -4.973587      7.117486
  C      -0.357740     -5.019933      7.173870
  C       0.180405     -3.995766      8.138453
  C       0.400118     -4.308561      9.485966
  C       0.855090     -3.336843     10.379221
  C       1.095740     -2.033548      9.937610
  C       0.884982     -1.709772      8.595135
  C       0.432051     -2.686093      7.705668
  H      -0.024667     -3.486153      3.348430
  H       0.782834     -1.950920      3.752016
  H       0.007134     -2.136037      2.173460
  H      -1.335675     -1.965306      4.797423
  H      -3.334514     -1.755149      3.885527
  H      -2.132976     -1.977471      1.074461
  H      -2.529810     -0.493784      1.940204
  H      -5.022228     -0.425887      2.952660
  H      -7.376230     -0.586246      2.194534
  H      -7.954988     -1.913879      0.171652
  H      -6.146396     -3.060730     -1.109215
  H      -3.787703     -2.880272     -0.362141
  H      -9.208502     -7.022238      5.509873
  H      -9.017501     -6.334898      3.895555
  H      -7.896879     -7.605575      4.458347
  H      -7.245870     -5.901772      6.232732
  H      -6.511155     -3.962153      5.199533
  H      -6.636676     -3.666534      2.779398
  H      -7.676422     -5.078345      2.590476
  H      -9.971051     -4.631717      2.391217
  H     -11.955583     -3.206930      2.820307
  H     -11.745512     -1.159863      4.227343
  H      -9.528018     -0.547353      5.187390
  H      -7.545556     -1.963789      4.741490
  H      -1.389401     -7.229991      8.645845
  H      -3.001700     -7.538434      7.937731
  H      -2.838471     -7.060032      9.646264
  H      -3.468983     -5.143861      8.393222
  H      -2.175285     -3.912505      7.068699
  H       0.024408     -4.808986      6.163765
  H      -0.009901     -6.025788      7.449362
  H       0.209341     -5.324083      9.838762
  H       1.023584     -3.598619     11.425246
  H       1.454986     -1.275103     10.634873
  H       1.083773     -0.697800      8.237599
  H       0.288126     -2.431228      6.651718
  N      -4.185229     -3.230036      5.687390
  N      -4.472217     -2.102753      6.306791
  H      -3.897934     -1.888417      7.126816
  H      -5.468455     -1.902550      6.426445
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.800167246649
  N      -2.849025     -3.665608      3.247217
  C      -2.381202     -4.429082      2.083696
  C      -2.020469     -5.841069      2.507298
  N      -3.093551     -6.372978      3.384742
  C      -4.287436     -6.797882      2.611927
  C      -5.505834     -6.719813      3.514086
  N      -5.449837     -5.465444      4.272253
  Mo     -3.726035     -4.637625      4.717259
  N      -2.445918     -5.593534      5.866857
  C      -1.779542     -6.810814      5.396962
  C      -2.612237     -7.440002      4.297896
  H      -1.648568     -7.540244      6.210778
  H      -0.764631     -6.573571      5.028001
  H      -3.498739     -7.919736      4.735185
  H      -2.045600     -8.204793      3.740174
  H      -6.408744     -6.759417      2.887434
  H      -5.557629     -7.588320      4.194405
  H      -4.411142     -6.087777      1.783576
  H      -4.138009     -7.806512      2.190284
  H      -1.493328     -3.966872      1.628581
  H      -3.160611     -4.439838      1.301529
  H      -1.091235     -5.819799      3.092520
  H      -1.868293     -6.504515      1.639106
  C      -0.110100     -2.388855      3.299871
  N      -1.333540     -1.796392      3.832811
  C      -2.603879     -2.196832      3.240116
  C      -2.815135     -1.557255      1.854152
  C      -4.240661     -1.671400      1.369222
  C      -5.278072     -1.025454      2.060491
  C      -6.597738     -1.108400      1.616727
  C      -6.909556     -1.851897      0.475088
  C      -5.888475     -2.495339     -0.225627
  C      -4.565914     -2.399051      0.217072
  C      -8.488041     -6.709603      4.736085
  N      -7.693021     -5.645843      5.334168
  C      -6.781550     -4.832269      4.576109
  C      -7.402869     -4.259387      3.289614
  C      -8.612671     -3.398223      3.549205
  C      -9.857282     -3.710938      2.990092
  C     -10.972597     -2.900255      3.216656
  C     -10.858502     -1.758519      4.011053
  C      -9.620097     -1.430228      4.570515
  C      -8.510790     -2.242460      4.338033
  C      -2.359129     -6.915893      8.651044
  N      -2.465300     -5.492150      8.349695
  C      -1.896086     -4.981337      7.121278
  C      -0.351865     -4.995422      7.142210
  C       0.190251     -3.974835      8.107954
  C       0.434451     -4.298051      9.448962
  C       0.892505     -3.330008     10.344368
  C       1.111034     -2.019661      9.911745
  C       0.875080     -1.685289      8.576125
  C       0.419486     -2.658186      7.684044
  H      -0.050069     -3.490124      3.408331
  H       0.750520     -1.954229      3.826330
  H      -0.000563     -2.138910      2.235103
  H      -1.383111     -1.970790      4.838294
  H      -3.368472     -1.767988      3.900032
  H      -2.131631     -1.977461      1.103621
  H      -2.542445     -0.497375      1.969144
  H      -5.045275     -0.432748      2.949323
  H      -7.389773     -0.596618      2.164888
  H      -7.943221     -1.922209      0.133022
  H      -6.118261     -3.065092     -1.127952
  H      -3.769011     -2.883244     -0.352941
  H      -9.252817     -7.018014      5.462326
  H      -9.019295     -6.329294      3.854564
  H      -7.925408     -7.613653      4.437817
  H      -7.286322     -5.922225      6.225848
  H      -6.526117     -3.980289      5.220840
  H      -6.619304     -3.660216      2.800680
  H      -7.666090     -5.062320      2.585887
  H      -9.953529     -4.599385      2.360818
  H     -11.932974     -3.161863      2.769112
  H     -11.727449     -1.123516      4.189860
  H      -9.519250     -0.533608      5.184949
  H      -7.542050     -1.962313      4.760358
  H      -1.305604     -7.228032      8.637201
  H      -2.926056     -7.573943      7.964851
  H      -2.735073     -7.089205      9.668676
  H      -3.437209     -5.190300      8.422582
  H      -2.193149     -3.925747      7.083060
  H       0.000698     -4.760935      6.126276
  H       0.023224     -5.998198      7.392716
  H       0.260574     -5.319185      9.794287
  H       1.081035     -3.600028     11.384889
  H       1.472370     -1.263748     10.610671
  H       1.055909     -0.667504      8.225667
  H       0.255196     -2.394475      6.635170
  N      -4.199136     -3.243999      5.704991
  N      -4.485313     -2.116039      6.323123
  H      -3.916193     -1.905149      7.147678
  H      -5.481510     -1.911115      6.435537
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.800173476495
  N      -2.849574     -3.672116      3.249463
  C      -2.376123     -4.432831      2.086927
  C      -2.017186     -5.845358      2.510659
  N      -3.093669     -6.377766      3.383408
  C      -4.284511     -6.800934      2.604604
  C      -5.506990     -6.725330      3.501362
  N      -5.453305     -5.474825      4.265934
  Mo     -3.732064     -4.644553      4.715838
  N      -2.454968     -5.600213      5.869350
  C      -1.787010     -6.817169      5.400665
  C      -2.616115     -7.445229      4.298168
  H      -1.658930     -7.547374      6.214081
  H      -0.770760     -6.579756      5.035346
  H      -3.504473     -7.924764      4.731791
  H      -2.047639     -8.210349      3.742680
  H      -6.407047     -6.760491      2.870229
  H      -5.563547     -7.597183      4.176936
  H      -4.404403     -6.088469      1.777697
  H      -4.133483     -7.808436      2.180701
  H      -1.485799     -3.970056      1.637150
  H      -3.151244     -4.442614      1.300440
  H      -1.090130     -5.824470      3.099378
  H      -1.861867     -6.508327      1.642628
  C      -0.109818     -2.394297      3.313440
  N      -1.335122     -1.805127      3.846039
  C      -2.603689     -2.203417      3.248061
  C      -2.809975     -1.559692      1.863496
  C      -4.233952     -1.672008      1.373975
  C      -5.272899     -1.027846      2.064607
  C      -6.591732     -1.109924      1.617952
  C      -6.900856     -1.849722      0.473230
  C      -5.878151     -2.491159     -0.226972
  C      -4.556690     -2.396882      0.219429
  C      -8.492722     -6.724841      4.704410
  N      -7.700949     -5.667232      5.317712
  C      -6.786459     -4.845271      4.572784
  C      -7.402681     -4.256011      3.291404
  C      -8.608759     -3.392797      3.559655
  C      -9.855700     -3.695145      3.000053
  C     -10.966536     -2.880729      3.234993
  C     -10.845537     -1.746229      4.038778
  C      -9.604728     -1.428873      4.599336
  C      -8.499753     -2.244455      4.358104
  C      -2.353873     -6.910199      8.667615
  N      -2.467620     -5.490149      8.353106
  C      -1.903703     -4.983191      7.120729
  C      -0.359675     -4.991224      7.134932
  C       0.182939     -3.964945      8.094330
  C       0.424977     -4.278966      9.437956
  C       0.883183     -3.305140     10.326940
  C       1.103357     -1.997968      9.885445
  C       0.869117     -1.672644      8.547359
  C       0.413664     -2.651393      7.661592
  H      -0.047890     -3.495789      3.419958
  H       0.749421     -1.959292      3.841811
  H       0.000351     -2.142133      2.249272
  H      -1.386767     -1.983281      4.850786
  H      -3.370501     -1.776648      3.906740
  H      -2.123852     -1.978147      1.114277
  H      -2.537340     -0.500298      1.982954
  H      -5.042045     -0.437681      2.955560
  H      -7.384890     -0.599640      2.165849
  H      -7.933672     -1.918675      0.128324
  H      -6.105845     -3.058049     -1.131589
  H      -3.758655     -2.879789     -0.350134
  H      -9.263331     -7.038889      5.422146
  H      -9.016750     -6.336239      3.822277
  H      -7.928875     -7.626805      4.402074
  H      -7.298954     -5.953115      6.208570
  H      -6.532944     -4.001019      5.228547
  H      -6.615657     -3.653719      2.811662
  H      -7.667182     -5.049346      2.577313
  H      -9.957040     -4.577136      2.362609
  H     -11.928843     -3.133551      2.786441
  H     -11.711013     -1.108310      4.223930
  H      -9.498461     -0.537776      5.220808
  H      -7.528660     -1.972913      4.781054
  H      -1.299139     -7.217928      8.651241
  H      -2.922112     -7.577342      7.991643
  H      -2.723528     -7.074382      9.689092
  H      -3.440312     -5.191727      8.428021
  H      -2.204723     -3.928802      7.079815
  H      -0.012971     -4.757952      6.116482
  H       0.020200     -5.992013      7.386740
  H       0.250336     -5.297653      9.790090
  H       1.070812     -3.568062     11.369431
  H       1.464553     -1.237557     10.579552
  H       1.050932     -0.657431      8.190062
  H       0.249945     -2.394800      6.610935
  N      -4.208512     -3.252487      5.704659
  N      -4.496942     -2.126403      6.324746
  H      -3.920617     -1.909571      7.142622
  H      -5.493179     -1.927326      6.445979
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.800183709225
  N      -2.853485     -3.668774      3.251129
  C      -2.380010     -4.429319      2.088261
  C      -2.019835     -5.841772      2.511014
  N      -3.095443     -6.375324      3.384190
  C      -4.286677     -6.798751      2.606267
  C      -5.508400     -6.723479      3.504042
  N      -5.454813     -5.472635      4.268037
  Mo     -3.733180     -4.643226      4.717904
  N      -2.454497     -5.599188      5.869374
  C      -1.786908     -6.815862      5.399581
  C      -2.616894     -7.443492      4.297414
  H      -1.658143     -7.546732      6.212349
  H      -0.771018     -6.578048      5.033617
  H      -3.504610     -7.923535      4.731821
  H      -2.048944     -8.208052      3.740656
  H      -6.408878     -6.759408      2.873551
  H      -5.563948     -7.595002      4.180133
  H      -4.407583     -6.086733      1.779138
  H      -4.135549     -7.806300      2.182537
  H      -1.490357     -3.965798      1.637921
  H      -3.155693     -4.439347      1.302385
  H      -1.092406     -5.820852      3.099143
  H      -1.864655     -6.503985      1.642410
  C      -0.116430     -2.391709      3.322964
  N      -1.342693     -1.800326      3.850691
  C      -2.609406     -2.199820      3.249536
  C      -2.812773     -1.555965      1.864436
  C      -4.234831     -1.671392      1.369900
  C      -5.277779     -1.030263      2.057277
  C      -6.594800     -1.115375      1.605971
  C      -6.898130     -1.855534      0.459903
  C      -5.871363     -2.493692     -0.237337
  C      -4.551656     -2.395989      0.213537
  C      -8.491604     -6.723225      4.713442
  N      -7.701912     -5.660988      5.321356
  C      -6.787650     -4.841870      4.572833
  C      -7.404820     -4.257343      3.289568
  C      -8.610372     -3.392661      3.556321
  C      -9.859649     -3.699798      3.004701
  C     -10.970119     -2.884877      3.239731
  C     -10.846301     -1.744892      4.035225
  C      -9.603089     -1.422379      4.587405
  C      -8.498572     -2.238634      4.346369
  C      -2.342761     -6.916566      8.664982
  N      -2.463188     -5.496364      8.353152
  C      -1.902477     -4.984481      7.121790
  C      -0.357921     -4.990777      7.133448
  C       0.185870     -3.966742      8.094642
  C       0.421966     -4.282086      9.439122
  C       0.881517     -3.310446     10.329782
  C       1.109403     -2.004294      9.889203
  C       0.881751     -1.677838      8.550259
  C       0.424872     -2.654403      7.662779
  H      -0.056825     -3.493181      3.430514
  H       0.741705     -1.957748      3.854025
  H      -0.002061     -2.140436      2.259042
  H      -1.397627     -1.977063      4.855483
  H      -3.378164     -1.773221      3.906072
  H      -2.122957     -1.971941      1.117257
  H      -2.543236     -0.495973      1.985484
  H      -5.051473     -0.439867      2.949272
  H      -7.391111     -0.607462      2.151523
  H      -7.929588     -1.926989      0.111457
  H      -6.094332     -3.060525     -1.143174
  H      -3.750414     -2.876024     -0.353930
  H      -9.264174     -7.032521      5.431074
  H      -9.013097     -6.341240      3.826921
  H      -7.926155     -7.626846      4.419218
  H      -7.299897     -5.941381      6.213929
  H      -6.534306     -3.995293      5.225537
  H      -6.618264     -3.657592      2.806136
  H      -7.670744     -5.053672      2.579395
  H      -9.963395     -4.586546      2.374259
  H     -11.934398     -3.141609      2.797706
  H     -11.711571     -1.106678      4.220337
  H      -9.494708     -0.526927      5.202239
  H      -7.525593     -1.963446      4.762429
  H      -1.286799     -7.219755      8.645736
  H      -2.909438     -7.585111      7.989025
  H      -2.709777     -7.084199      9.686835
  H      -3.436616     -5.201249      8.431003
  H      -2.204742     -3.930379      7.083995
  H      -0.013075     -4.755052      6.115095
  H       0.023047     -5.991904      7.382047
  H       0.241544     -5.299902      9.790689
  H       1.064177     -3.574274     11.372933
  H       1.471613     -1.245690     10.584758
  H       1.069957     -0.663572      8.193580
  H       0.267272     -2.397433      6.611309
  N      -4.209163     -3.251546      5.707565
  N      -4.498072     -2.126563      6.329318
  H      -3.926027     -1.913525      7.151200
  H      -5.494506     -1.925085      6.445116
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.800193494383
  N      -2.853315     -3.665469      3.249668
  C      -2.379523     -4.425478      2.086553
  C      -2.019413     -5.838192      2.508471
  N      -3.095403     -6.372205      3.380964
  C      -4.286444     -6.795006      2.602336
  C      -5.508259     -6.720555      3.499866
  N      -5.455555     -5.469918      4.264215
  Mo     -3.733977     -4.641078      4.715301
  N      -2.455969     -5.597867      5.866728
  C      -1.788185     -6.814241      5.396615
  C      -2.617545     -7.441164      4.293436
  H      -1.660018     -7.545942      6.208786
  H      -0.772101     -6.576121      5.031467
  H      -3.505384     -7.921428      4.727388
  H      -2.049497     -8.205484      3.736455
  H      -6.408687     -6.756905      2.869231
  H      -5.563386     -7.592243      4.175806
  H      -4.407170     -6.082703      1.775438
  H      -4.135192     -7.802326      2.178103
  H      -1.489906     -3.961552      1.636547
  H      -3.155045     -4.435102      1.300547
  H      -1.092158     -5.817810      3.096900
  H      -1.864008     -6.499817      1.639473
  C      -0.116459     -2.388512      3.326642
  N      -1.343547     -1.797301      3.852573
  C      -2.609235     -2.196590      3.249147
  C      -2.809764     -1.551521      1.864091
  C      -4.229342     -1.671046      1.363511
  C      -5.277385     -1.035015      2.047850
  C      -6.592210     -1.123931      1.590936
  C      -6.888150     -1.863025      0.442212
  C      -5.856234     -2.495987     -0.252153
  C      -4.538743     -2.394261      0.204295
  C      -8.484458     -6.728080      4.722474
  N      -7.699204     -5.659204      5.324562
  C      -6.788264     -4.840678      4.571053
  C      -7.411128     -4.259785      3.288626
  C      -8.613996     -3.392880      3.560899
  C      -9.869984     -3.705379      3.028027
  C     -10.977905     -2.889251      3.271000
  C     -10.844587     -1.742667      4.055334
  C      -9.594552     -1.414515      4.588403
  C      -8.492713     -2.232102      4.339792
  C      -2.346670     -6.922563      8.660211
  N      -2.468865     -5.502088      8.350308
  C      -1.906436     -4.986293      7.122051
  C      -0.361420     -4.992686      7.136053
  C       0.181643     -3.967951      8.096974
  C       0.407344     -4.279350      9.444250
  C       0.866480     -3.306656     10.333998
  C       1.104601     -2.003556      9.889826
  C       0.887917     -1.681235      8.548075
  C       0.431410     -2.658804      7.661491
  H      -0.057047     -3.489982      3.433958
  H       0.740936     -1.954858      3.859221
  H      -0.000251     -2.136800      2.263037
  H      -1.399939     -1.974259      4.857236
  H      -3.379069     -1.770050      3.904491
  H      -2.115221     -1.963738      1.119203
  H      -2.544400     -0.490805      1.987966
  H      -5.056723     -0.445425      2.941809
  H      -7.392539     -0.619867      2.134201
  H      -7.917889     -1.937263      0.089240
  H      -6.073227     -3.061704     -1.160141
  H      -3.733530     -2.870027     -0.361135
  H      -9.256368     -7.036100      5.441293
  H      -9.006498     -6.353577      3.833074
  H      -7.914900     -7.630940      4.433984
  H      -7.294611     -5.934130      6.217698
  H      -6.534975     -3.991996      5.220910
  H      -6.626636     -3.662582      2.798961
  H      -7.682309     -5.058147      2.582772
  H      -9.981449     -4.597713      2.406880
  H     -11.947734     -3.150195      2.843876
  H     -11.707980     -1.103660      4.246412
  H      -9.478968     -0.513764      5.194127
  H      -7.514382     -1.953388      4.740600
  H      -1.290266     -7.224216      8.642116
  H      -2.911183     -7.591098      7.982360
  H      -2.715504     -7.092069      9.681065
  H      -3.442322     -5.207476      8.428912
  H      -2.208420     -3.932066      7.086248
  H      -0.014905     -4.758055      6.118174
  H       0.018603     -5.993827      7.385994
  H       0.219489     -5.294678      9.798919
  H       1.040911     -3.567254     11.379376
  H       1.466372     -1.244302     10.584912
  H       1.084429     -0.669557      8.188548
  H       0.282982     -2.405693      6.607749
  N      -4.209888     -3.250363      5.706552
  N      -4.500404     -2.128323      6.332469
  H      -3.928964     -1.916884      7.155135
  H      -5.497061     -1.927413      6.447265
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.800205916658
  N      -2.855573     -3.660795      3.248218
  C      -2.378346     -4.418944      2.085379
  C      -2.018616     -5.832091      2.506131
  N      -3.096385     -6.367671      3.375523
  C      -4.286098     -6.788643      2.593780
  C      -5.509339     -6.716785      3.489385
  N      -5.458471     -5.468399      4.257546
  Mo     -3.737815     -4.639189      4.711397
  N      -2.461021     -5.597244      5.862999
  C      -1.792950     -6.813236      5.392530
  C      -2.620583     -7.438344      4.286848
  H      -1.666488     -7.546327      6.203711
  H      -0.776160     -6.574978      5.029441
  H      -3.509174     -7.918891      4.718935
  H      -2.051989     -8.202122      3.729682
  H      -6.408826     -6.751668      2.857204
  H      -5.565276     -7.590355      4.162828
  H      -4.405371     -6.074880      1.767947
  H      -4.134086     -7.795082      2.167670
  H      -1.487935     -3.953829      1.638154
  H      -3.151821     -4.427988      1.297375
  H      -1.092608     -5.812568      3.096547
  H      -1.861226     -6.492370      1.636448
  C      -0.120541     -2.384007      3.343276
  N      -1.350430     -1.792897      3.862615
  C      -2.612389     -2.191917      3.251309
  C      -2.804248     -1.543938      1.866296
  C      -4.217443     -1.671986      1.350289
  C      -5.277748     -1.048653      2.027343
  C      -6.587000     -1.145527      1.556200
  C      -6.864792     -1.880054      0.399989
  C      -5.820474     -2.500165     -0.287436
  C      -4.508760     -2.390434      0.183463
  C      -8.475168     -6.741128      4.728961
  N      -7.697938     -5.663605      5.326314
  C      -6.791549     -4.843162      4.568980
  C      -7.422182     -4.262038      3.289911
  C      -8.618669     -3.390199      3.574473
  C      -9.887042     -3.709392      3.076287
  C     -10.988634     -2.889589      3.335363
  C     -10.836234     -1.732675      4.100766
  C      -9.573641     -1.397548      4.598781
  C      -8.478317     -2.218922      4.334532
  C      -2.348619     -6.930398      8.657080
  N      -2.476323     -5.510695      8.346712
  C      -1.913937     -4.989491      7.121807
  C      -0.368562     -4.993348      7.135992
  C       0.174004     -3.967393      8.095815
  C       0.385046     -4.272419      9.447061
  C       0.843856     -3.297848     10.334932
  C       1.096400     -1.999360      9.885158
  C       0.894709     -1.683598      8.539569
  C       0.438511     -2.662989      7.654798
  H      -0.062127     -3.485560      3.450363
  H       0.734066     -1.950926      3.880847
  H       0.001839     -2.131761      2.280511
  H      -1.412406     -1.970418      4.866846
  H      -3.386306     -1.766626      3.902692
  H      -2.098383     -1.947847      1.127482
  H      -2.548171     -0.481747      1.996974
  H      -5.071065     -0.462590      2.926959
  H      -7.396951     -0.651096      2.094069
  H      -7.890024     -1.959825      0.035265
  H      -6.022946     -3.061760     -1.201311
  H      -3.693923     -2.855985     -0.376666
  H      -9.248488     -7.048022      5.446694
  H      -8.994977     -6.376265      3.834319
  H      -7.899083     -7.642600      4.449413
  H      -7.290767     -5.932461      6.220163
  H      -6.539133     -3.993676      5.218008
  H      -6.639695     -3.668095      2.793407
  H      -7.702839     -5.059955      2.587375
  H     -10.013915     -4.610170      2.470524
  H     -11.968622     -3.155681      2.935503
  H     -11.694834     -1.090946      4.303943
  H      -9.443498     -0.488365      5.188757
  H      -7.490098     -1.935908      4.707132
  H      -1.291147     -7.228312      8.639574
  H      -2.910122     -7.601675      7.979360
  H      -2.717859     -7.100741      9.677621
  H      -3.450176     -5.218378      8.427392
  H      -2.217314     -3.935555      7.089043
  H      -0.022393     -4.758870      6.118077
  H       0.012445     -5.994167      7.386022
  H       0.186466     -5.283907      9.806634
  H       1.006947     -3.553339     11.383406
  H       1.457703     -1.238861     10.579134
  H       1.102572     -0.675768      8.175654
  H       0.302116     -2.415730      6.598100
  N      -4.215122     -3.250815      5.705533
  N      -4.509748     -2.134141      6.338339
  H      -3.940650     -1.925274      7.163170
  H      -5.506934     -1.934169      6.449635
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.800222028231
  N      -2.864874     -3.650269      3.248104
  C      -2.379802     -4.402767      2.085156
  C      -2.019722     -5.816991      2.502055
  N      -3.100694     -6.357684      3.364389
  C      -4.287625     -6.774566      2.576133
  C      -5.513721     -6.710136      3.468171
  N      -5.466601     -5.468084      4.246844
  Mo     -3.748406     -4.636625      4.705852
  N      -2.472365     -5.597350      5.855899
  C      -1.803734     -6.811986      5.383168
  C      -2.628223     -7.432451      4.272273
  H      -1.680029     -7.548363      6.191777
  H      -0.785734     -6.573087      5.023852
  H      -3.518169     -7.914122      4.700303
  H      -2.058485     -8.194417      3.713777
  H      -6.411439     -6.740424      2.832956
  H      -5.571272     -7.589101      4.134441
  H      -4.404607     -6.056512      1.753707
  H      -4.133605     -7.778398      2.144499
  H      -1.488136     -3.933924      1.644262
  H      -3.148930     -4.410508      1.292898
  H      -1.096436     -5.798822      3.096745
  H      -1.857377     -6.473536      1.630405
  C      -0.136261     -2.370093      3.386981
  N      -1.373648     -1.781023      3.890346
  C      -2.625789     -2.180911      3.260000
  C      -2.796655     -1.526925      1.875016
  C      -4.192500     -1.677617      1.319954
  C      -5.284301     -1.088765      1.977502
  C      -6.577880     -1.205782      1.468910
  C      -6.807671     -1.926415      0.293499
  C      -5.731581     -2.512181     -0.374905
  C      -4.436126     -2.382284      0.133944
  C      -8.457609     -6.772632      4.738659
  N      -7.698203     -5.679116      5.330446
  C      -6.800655     -4.852285      4.568924
  C      -7.445440     -4.266376      3.297888
  C      -8.625260     -3.380805      3.608252
  C      -9.917934     -3.708769      3.184249
  C     -11.002558     -2.877510      3.476600
  C     -10.808208     -1.700359      4.200451
  C      -9.520945     -1.355766      4.623148
  C      -8.442877     -2.188775      4.326476
  C      -2.350345     -6.947017      8.650599
  N      -2.488877     -5.528772      8.340075
  C      -1.928452     -4.996924      7.120703
  C      -0.382762     -4.995011      7.133665
  C       0.158785     -3.965782      8.090431
  C       0.348577     -4.259018      9.447617
  C       0.806631     -3.280117     10.331164
  C       1.079742     -1.989227      9.871477
  C       0.899698     -1.685540      8.520134
  C       0.444227     -2.669157      7.639618
  H      -0.079042     -3.471928      3.492282
  H       0.710606     -1.937883      3.937472
  H       0.001258     -2.115428      2.326664
  H      -1.449033     -1.959836      4.893452
  H      -3.410352     -1.759910      3.901491
  H      -2.062803     -1.910230      1.152543
  H      -2.564883     -0.461077      2.020728
  H      -5.114912     -0.513829      2.892008
  H      -7.412679     -0.737785      1.992327
  H      -7.820261     -2.020299     -0.101981
  H      -5.896044     -3.061945     -1.303489
  H      -3.596480     -2.820871     -0.411147
  H      -9.235343     -7.079106      5.451742
  H      -8.970749     -6.425312      3.833398
  H      -7.868000     -7.670491      4.476495
  H      -7.287429     -5.937872      6.225675
  H      -6.550451     -4.003063      5.218988
  H      -6.665132     -3.680388      2.789262
  H      -7.747532     -5.060788      2.600483
  H     -10.078492     -4.625586      2.611613
  H     -12.002487     -3.150402      3.135051
  H     -11.653832     -1.049888      4.428690
  H      -9.358743     -0.429883      5.178190
  H      -7.435256     -1.900123      4.638047
  H      -1.290923     -7.238036      8.632368
  H      -2.907310     -7.623232      7.973844
  H      -2.718380     -7.119424      9.671222
  H      -3.463495     -5.241151      8.425706
  H      -2.235612     -3.943838      7.094337
  H      -0.038275     -4.761073      6.115185
  H       0.001337     -5.994721      7.384088
  H       0.134734     -5.264143      9.815897
  H       0.953364     -3.526247     11.384303
  H       1.440179     -1.225689     10.562582
  H       1.123647     -0.684018      8.148440
  H       0.324889     -2.432344      6.578579
  N      -4.229580     -3.255110      5.708090
  N      -4.533838     -2.150645      6.356110
  H      -3.965342     -1.944005      7.181683
  H      -5.532294     -1.957084      6.466368
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.800236384510
  N      -2.872042     -3.647858      3.251429
  C      -2.383738     -4.397616      2.088176
  C      -2.021081     -5.811649      2.503545
  N      -3.101801     -6.356002      3.363869
  C      -4.287820     -6.772578      2.574181
  C      -5.514594     -6.711919      3.465711
  N      -5.468734     -5.472633      4.249008
  Mo     -3.751948     -4.638475      4.708566
  N      -2.473536     -5.598980      5.856346
  C      -1.804293     -6.812600      5.381880
  C      -2.628301     -7.431823      4.269988
  H      -1.680088     -7.549791      6.189623
  H      -0.786387     -6.572801      5.022826
  H      -3.517972     -7.914881      4.697019
  H      -2.057829     -8.192303      3.710202
  H      -6.411983     -6.740187      2.829909
  H      -5.572151     -7.593338      4.128715
  H      -4.405250     -6.052731      1.753351
  H      -4.132389     -7.775192      2.140193
  H      -1.492491     -3.926199      1.649135
  H      -3.151749     -4.406084      1.294777
  H      -1.098519     -5.792297      3.099331
  H      -1.856249     -6.466581      1.631117
  C      -0.148655     -2.360111      3.400400
  N      -1.389062     -1.774468      3.900273
  C      -2.637740     -2.177596      3.265276
  C      -2.803780     -1.523152      1.880069
  C      -4.193909     -1.682228      1.313193
  C      -5.295827     -1.104448      1.963683
  C      -6.583835     -1.227544      1.442424
  C      -6.797758     -1.943568      0.261275
  C      -5.711593     -2.519074     -0.399745
  C      -4.421878     -2.383037      0.121768
  C      -8.457058     -6.783302      4.733745
  N      -7.701884     -5.688787      5.329344
  C      -6.803576     -4.859068      4.571916
  C      -7.446739     -4.267310      3.302381
  C      -8.619901     -3.374434      3.616323
  C      -9.917714     -3.699105      3.205691
  C     -10.995843     -2.860879      3.501951
  C     -10.789770     -1.680054      4.216586
  C      -9.497245     -1.338645      4.625661
  C      -8.425614     -2.178494      4.324838
  C      -2.347350     -6.948893      8.652337
  N      -2.487171     -5.531035      8.340978
  C      -1.928174     -4.998930      7.120957
  C      -0.382859     -4.996267      7.131995
  C       0.159298     -3.966643      8.087954
  C       0.350765     -4.259380      9.444985
  C       0.809132     -3.279944     10.327777
  C       1.080750     -1.988936      9.867461
  C       0.898653     -1.685674      8.516314
  C       0.442847     -2.669828      7.636559
  H      -0.089266     -3.461956      3.504808
  H       0.695347     -1.926343      3.954030
  H      -0.008309     -2.104315      2.340730
  H      -1.467106     -1.953504      4.903170
  H      -3.426215     -1.759767      3.904072
  H      -2.061294     -1.899931      1.162891
  H      -2.580506     -0.455893      2.028925
  H      -5.139166     -0.533723      2.883081
  H      -7.426644     -0.768112      1.960584
  H      -7.805911     -2.042157     -0.144230
  H      -5.863765     -3.065527     -1.332374
  H      -3.574250     -2.813928     -0.417096
  H      -9.238425     -7.090335      5.442666
  H      -8.965541     -6.437060      3.825485
  H      -7.865214     -7.680734      4.475226
  H      -7.293272     -5.948370      6.225320
  H      -6.554775     -4.012023      5.225408
  H      -6.663484     -3.684686      2.794431
  H      -7.754586     -5.058274      2.603638
  H     -10.087378     -4.618215      2.639526
  H     -11.999948     -3.131241      3.170769
  H     -11.630313     -1.024086      4.447825
  H      -9.325895     -0.409527      5.172490
  H      -7.413654     -1.891665      4.624160
  H      -1.287757     -7.239329      8.633559
  H      -2.904300     -7.626038      7.976528
  H      -2.714206     -7.121161      9.673486
  H      -3.461981     -5.244183      8.427132
  H      -2.236218     -3.946050      7.095083
  H      -0.039804     -4.762045      6.113020
  H       0.002314     -5.995788      7.381737
  H       0.137787     -5.264528      9.813760
  H       0.957280     -3.525759     11.380787
  H       1.441491     -1.224939     10.557904
  H       1.121097     -0.683977      8.144173
  H       0.321218     -2.433083      6.575813
  N      -4.236212     -3.260437      5.713940
  N      -4.545009     -2.159280      6.365339
  H      -3.977275     -1.952587      7.191408
  H      -5.544254     -1.969846      6.475799
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.800270661280
  N      -2.909300     -3.634605      3.262360
  C      -2.400140     -4.371222      2.099790
  C      -2.022609     -5.783131      2.509447
  N      -3.102414     -6.346734      3.358255
  C      -4.283246     -6.762046      2.560783
  C      -5.513786     -6.721903      3.449628
  N      -5.473789     -5.498497      4.258376
  Mo     -3.765377     -4.647368      4.718429
  N      -2.473596     -5.604198      5.854467
  C      -1.802002     -6.813856      5.372710
  C      -2.623556     -7.427314      4.256269
  H      -1.676335     -7.553998      6.177376
  H      -0.784121     -6.570885      5.015475
  H      -3.512048     -7.917443      4.677672
  H      -2.048980     -8.180130      3.690290
  H      -6.409683     -6.738789      2.811148
  H      -5.570879     -7.616795      4.094208
  H      -4.403319     -6.032012      1.749156
  H      -4.119936     -7.757706      2.113788
  H      -1.510893     -3.885802      1.671922
  H      -3.160440     -4.385708      1.299051
  H      -1.104792     -5.755805      3.112236
  H      -1.842817     -6.430118      1.633900
  C      -0.223436     -2.297694      3.464037
  N      -1.481371     -1.728589      3.938976
  C      -2.708701     -2.158001      3.280310
  C      -2.852735     -1.506571      1.891801
  C      -4.210517     -1.715186      1.265119
  C      -5.364097     -1.195297      1.873567
  C      -6.620599     -1.357403      1.289034
  C      -6.750366     -2.056342      0.086098
  C      -5.612545     -2.577290     -0.532028
  C      -4.355203     -2.401439      0.052117
  C      -8.449388     -6.837428      4.706499
  N      -7.714253     -5.740269      5.322905
  C      -6.811986     -4.895572      4.587857
  C      -7.447545     -4.270395      3.329274
  C      -8.578958     -3.335563      3.668322
  C      -9.904979     -3.635298      3.335829
  C     -10.942461     -2.757083      3.658902
  C     -10.666916     -1.561462      4.324513
  C      -9.345750     -1.245293      4.655145
  C      -8.314391     -2.124529      4.325988
  C      -2.356295     -6.950481      8.648072
  N      -2.484771     -5.531161      8.340407
  C      -1.923896     -5.003465      7.117110
  C      -0.381086     -5.003363      7.128690
  C       0.158865     -3.974191      8.086378
  C       0.375444     -4.275730      9.437294
  C       0.830555     -3.296811     10.322381
  C       1.072859     -1.997091      9.870089
  C       0.863142     -1.684450      8.525111
  C       0.410653     -2.668147      7.643151
  H      -0.150595     -3.398355      3.573972
  H       0.603862     -1.848779      4.030272
  H      -0.068636     -2.045262      2.405640
  H      -1.575213     -1.902870      4.941554
  H      -3.520122     -1.759415      3.902714
  H      -2.065973     -1.847918      1.204196
  H      -2.678036     -0.431753      2.051670
  H      -5.275726     -0.642277      2.812606
  H      -7.504464     -0.943437      1.776247
  H      -7.733367     -2.185118     -0.369345
  H      -5.699839     -3.111381     -1.480031
  H      -3.466577     -2.791084     -0.450913
  H      -9.247333     -7.149323      5.394878
  H      -8.936398     -6.493755      3.785684
  H      -7.847976     -7.732528      4.462585
  H      -7.316738     -6.006311      6.221917
  H      -6.567844     -4.061947      5.260216
  H      -6.648881     -3.708449      2.821901
  H      -7.791363     -5.040799      2.624644
  H     -10.128617     -4.563325      2.804728
  H     -11.969497     -3.008164      3.387997
  H     -11.475487     -0.873893      4.576912
  H      -9.120160     -0.303525      5.158990
  H      -7.279364     -1.853489      4.555749
  H      -1.298806     -7.249100      8.631912
  H      -2.916276     -7.621214      7.968672
  H      -2.725494     -7.124550      9.668464
  H      -3.458894     -5.240136      8.422477
  H      -2.232524     -3.950617      7.089434
  H      -0.037164     -4.766940      6.110000
  H       0.004938     -6.002968      7.377104
  H       0.183430     -5.287802      9.799075
  H       0.998657     -3.550042     11.370573
  H       1.431765     -1.233064     10.561461
  H       1.060946     -0.675182      8.159469
  H       0.263017     -2.421847      6.588009
  N      -4.269190     -3.288161      5.738539
  N      -4.604423     -2.202170      6.402449
  H      -4.042416     -1.992920      7.231814
  H      -5.608266     -2.038232      6.514360
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.800293479811
  N      -2.901684     -3.638387      3.261787
  C      -2.396140     -4.379189      2.099987
  C      -2.021551     -5.791082      2.512129
  N      -3.100746     -6.350318      3.364745
  C      -4.283420     -6.767428      2.571057
  C      -5.511932     -6.721460      3.462513
  N      -5.469556     -5.492719      4.262895
  Mo     -3.758356     -4.645650      4.720610
  N      -2.467794     -5.602414      5.857807
  C      -1.797647     -6.813823      5.378190
  C      -2.621414     -7.429331      4.264633
  H      -1.671719     -7.552197      6.184461
  H      -0.780036     -6.572417      5.019286
  H      -3.509520     -7.918022      4.688427
  H      -2.048310     -8.183712      3.699277
  H      -6.408967     -6.742655      2.825972
  H      -5.567614     -7.612073      4.113113
  H      -4.404483     -6.040503      1.756871
  H      -4.121942     -7.765113      2.128032
  H      -1.506104     -3.897081      1.670053
  H      -3.157802     -4.393149      1.300637
  H      -1.102468     -5.764488      3.112988
  H      -1.845119     -6.440313      1.637617
  C      -0.209797     -2.308222      3.446279
  N      -1.464126     -1.735983      3.927165
  C      -2.696388     -2.162574      3.275225
  C      -2.848400     -1.514195      1.886082
  C      -4.218296     -1.707101      1.280955
  C      -5.354005     -1.163946      1.902248
  C      -6.622546     -1.317077      1.341944
  C      -6.782273     -2.028286      0.149780
  C      -5.662005     -2.570203     -0.482321
  C      -4.392520     -2.404695      0.078328
  C      -8.456957     -6.812621      4.713871
  N      -7.711427     -5.720290      5.325517
  C      -6.806792     -4.882814      4.585199
  C      -7.439602     -4.270319      3.319876
  C      -8.584651     -3.346079      3.642603
  C      -9.899486     -3.651045      3.272140
  C     -10.951235     -2.783039      3.576084
  C     -10.701571     -1.592299      4.260461
  C      -9.392002     -1.271663      4.630370
  C      -8.346310     -2.140986      4.320578
  C      -2.356213     -6.939418      8.649039
  N      -2.477096     -5.518724      8.343025
  C      -1.915405     -4.997581      7.116379
  C      -0.372264     -5.002635      7.127705
  C       0.170238     -3.978205      8.089103
  C       0.403756     -4.291120      9.434484
  C       0.861587     -3.317628     10.324103
  C       1.089694     -2.012044      9.881678
  C       0.863087     -1.687911      8.542066
  C       0.407994     -2.666222      7.655549
  H      -0.138729     -3.408897      3.557009
  H       0.621412     -1.860381      4.007584
  H      -0.060542     -2.057052      2.386808
  H      -1.553829     -1.910734      4.929952
  H      -3.503016     -1.759780      3.901094
  H      -2.077214     -1.870424      1.188632
  H      -2.656485     -0.441283      2.038585
  H      -5.241735     -0.599217      2.831646
  H      -7.492204     -0.885312      1.839196
  H      -7.774749     -2.150200     -0.286613
  H      -5.772849     -3.113619     -1.422507
  H      -3.517716     -2.811180     -0.435433
  H      -9.248765     -7.123483      5.409749
  H      -8.952757     -6.463893      3.799515
  H      -7.861650     -7.709420      4.460959
  H      -7.312456     -5.986595      6.223839
  H      -6.560783     -4.044617      5.251069
  H      -6.643358     -3.704542      2.812784
  H      -7.771014     -5.049184      2.618530
  H     -10.102638     -4.576300      2.727770
  H     -11.968929     -3.038250      3.275447
  H     -11.521118     -0.912567      4.498282
  H      -9.186177     -0.334927      5.151751
  H      -7.320711     -1.867044      4.584861
  H      -1.300174     -7.242960      8.631949
  H      -2.920200     -7.605995      7.968893
  H      -2.725596     -7.112743      9.669334
  H      -3.450415     -5.224001      8.422872
  H      -2.220166     -3.943799      7.085271
  H      -0.027716     -4.764293      6.109705
  H       0.010651     -6.003881      7.373586
  H       0.222656     -5.308166      9.787986
  H       1.042740     -3.579743     11.367929
  H       1.450810     -1.252087     10.576346
  H       1.050154     -0.673854      8.184133
  H       0.247861     -2.410802      6.604266
  N      -4.258161     -3.280354      5.734489
  N      -4.585767     -2.185443      6.388297
  H      -4.030608     -1.981043      7.223568
  H      -5.588555     -2.009248      6.490538
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.800318546399
  N      -2.910086     -3.630440      3.260560
  C      -2.396114     -4.368949      2.100733
  C      -2.023047     -5.781638      2.511327
  N      -3.104936     -6.342891      3.359369
  C      -4.286090     -6.757668      2.562215
  C      -5.515604     -6.714821      3.452344
  N      -5.475256     -5.488855      4.256672
  Mo     -3.764551     -4.642315      4.717206
  N      -2.473719     -5.600339      5.852330
  C      -1.805244     -6.812631      5.372735
  C      -2.628565     -7.424990      4.256862
  H      -1.682651     -7.553147      6.177680
  H      -0.786550     -6.572597      5.016340
  H      -3.517467     -7.913492      4.679157
  H      -2.056152     -8.179050      3.690403
  H      -6.411766     -6.734812      2.814407
  H      -5.571543     -7.607448      4.100215
  H      -4.406248     -6.029201      1.749394
  H      -4.123624     -7.754172      2.116945
  H      -1.503562     -3.885186      1.677805
  H      -3.152537     -4.381406      1.296640
  H      -1.106051     -5.756645      3.115378
  H      -1.843475     -6.428479      1.635733
  C      -0.227843     -2.299420      3.489231
  N      -1.489202     -1.724297      3.947825
  C      -2.710408     -2.154154      3.276805
  C      -2.844121     -1.504471      1.886063
  C      -4.202707     -1.706838      1.258992
  C      -5.351650     -1.173318      1.863476
  C      -6.611364     -1.342136      1.287924
  C      -6.748030     -2.058359      0.095750
  C      -5.613549     -2.587166     -0.522245
  C      -4.353346     -2.406726      0.054441
  C      -8.446758     -6.821757      4.733409
  N      -7.710702     -5.716218      5.332184
  C      -6.812215     -4.880610      4.581741
  C      -7.456488     -4.276873      3.317768
  C      -8.593488     -3.346316      3.652168
  C      -9.919160     -3.659202      3.330594
  C     -10.961265     -2.786024      3.652871
  C     -10.690579     -1.581952      4.305189
  C      -9.370177     -1.253187      4.625622
  C      -8.334437     -2.128322      4.299059
  C      -2.352230     -6.944267      8.639868
  N      -2.479625     -5.523386      8.336797
  C      -1.921322     -4.997448      7.111482
  C      -0.376899     -5.001134      7.120717
  C       0.166641     -3.980032      8.085191
  C       0.400925     -4.298205      9.429304
  C       0.860564     -3.328447     10.322074
  C       1.090088     -2.021690      9.884210
  C       0.863756     -1.692511      8.545700
  C       0.406989     -2.667030      7.655905
  H      -0.161146     -3.399970      3.603839
  H       0.595044     -1.851735      4.062896
  H      -0.061085     -2.050799      2.431830
  H      -1.595603     -1.897018      4.949259
  H      -3.527687     -1.753229      3.890094
  H      -2.058863     -1.853414      1.200885
  H      -2.662880     -0.430567      2.044194
  H      -5.256543     -0.602709      2.791170
  H      -7.491454     -0.918091      1.773422
  H      -7.733345     -2.191288     -0.353604
  H      -5.705933     -3.131945     -1.463628
  H      -3.467523     -2.802602     -0.448556
  H      -9.238676     -7.129037      5.430613
  H      -8.941436     -6.489213      3.812508
  H      -7.843350     -7.716925      4.494217
  H      -7.307897     -5.969691      6.232539
  H      -6.565969     -4.038233      5.241774
  H      -6.665119     -3.719030      2.795184
  H      -7.800788     -5.060611      2.628261
  H     -10.139451     -4.596443      2.813932
  H     -11.988025     -3.047336      3.391045
  H     -11.502847     -0.898272      4.556311
  H      -9.148473     -0.306546      5.122056
  H      -7.301096     -1.851389      4.526099
  H      -1.295036     -7.243326      8.618249
  H      -2.916113     -7.612090      7.960671
  H      -2.718112     -7.119950      9.660735
  H      -3.453374     -5.231537      8.420623
  H      -2.226361     -3.943739      7.083567
  H      -0.033329     -4.759931      6.103327
  H       0.006051     -6.003010      7.363379
  H       0.219702     -5.316353      9.779404
  H       1.042036     -3.594426     11.364893
  H       1.452358     -1.264812     10.581625
  H       1.052836     -0.677669      8.191118
  H       0.249102     -2.408627      6.604921
  N      -4.264458     -3.278456      5.733727
  N      -4.593721     -2.187083      6.392114
  H      -4.041296     -1.986344      7.229988
  H      -5.596535     -2.009643      6.491025
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.800348086109
  N      -2.922380     -3.620944      3.250396
  C      -2.394229     -4.356731      2.094953
  C      -2.016478     -5.767439      2.507642
  N      -3.099881     -6.334190      3.350024
  C      -4.278101     -6.749513      2.548791
  C      -5.509578     -6.714156      3.436927
  N      -5.473003     -5.494035      4.250015
  Mo     -3.766328     -4.638492      4.708836
  N      -2.471378     -5.592256      5.842138
  C      -1.802010     -6.804743      5.364287
  C      -2.623206     -7.416961      4.246532
  H      -1.681733     -7.545575      6.169408
  H      -0.782405     -6.564950      5.010592
  H      -3.511899     -7.907352      4.667049
  H      -2.049015     -8.169400      3.679735
  H      -6.404875     -6.731461      2.797472
  H      -5.564849     -7.611225      4.078696
  H      -4.398889     -6.018641      1.738212
  H      -4.111899     -7.743814      2.100023
  H      -1.500556     -3.867767      1.680489
  H      -3.143424     -4.373004      1.284370
  H      -1.102936     -5.737964      3.116746
  H      -1.828649     -6.412654      1.632572
  C      -0.261279     -2.258527      3.506218
  N      -1.534061     -1.694525      3.947017
  C      -2.741722     -2.141727      3.262710
  C      -2.863852     -1.498364      1.867919
  C      -4.207493     -1.724739      1.217146
  C      -5.376112     -1.211567      1.800499
  C      -6.622743     -1.406077      1.204529
  C      -6.725275     -2.126540      0.011578
  C      -5.570376     -2.633448     -0.586923
  C      -4.323946     -2.428512      0.010919
  C      -8.428737     -6.847634      4.740645
  N      -7.702190     -5.734459      5.336933
  C      -6.810851     -4.893152      4.583994
  C      -7.466570     -4.285474      3.327428
  C      -8.579310     -3.333787      3.683511
  C      -9.921114     -3.636169      3.425197
  C     -10.937539     -2.742978      3.773622
  C     -10.624454     -1.529540      4.388801
  C      -9.287891     -1.211726      4.646519
  C      -8.277832     -2.107010      4.294403
  C      -2.383508     -6.933805      8.623707
  N      -2.496326     -5.510401      8.325775
  C      -1.925806     -4.989285      7.103196
  C      -0.381525     -5.001991      7.126094
  C       0.157611     -3.988839      8.101422
  C       0.409485     -4.325714      9.437577
  C       0.865877     -3.364887     10.341664
  C       1.074289     -2.048502      9.922920
  C       0.829814     -1.700455      8.592257
  C       0.376420     -2.665966      7.691113
  H      -0.185524     -3.358023      3.625546
  H       0.550109     -1.800665      4.088148
  H      -0.084255     -2.011899      2.450057
  H      -1.650834     -1.863053      4.948045
  H      -3.572051     -1.748462      3.863538
  H      -2.060461     -1.835194      1.197785
  H      -2.703316     -0.421192      2.026438
  H      -5.307376     -0.636423      2.727624
  H      -7.518539     -0.998586      1.675362
  H      -7.699967     -2.278609     -0.454595
  H      -5.636532     -3.180218     -1.529365
  H      -3.422039     -2.807514     -0.476160
  H      -9.218678     -7.159958      5.437809
  H      -8.925069     -6.521982      3.818164
  H      -7.817332     -7.738049      4.504086
  H      -7.295427     -5.984027      6.236598
  H      -6.564600     -4.052179      5.245466
  H      -6.676247     -3.743070      2.787674
  H      -7.837829     -5.066127      2.648550
  H     -10.174817     -4.581177      2.939100
  H     -11.977714     -2.995927      3.561261
  H     -11.416851     -0.830272      4.659738
  H      -9.033553     -0.258366      5.113640
  H      -7.232114     -1.840725      4.472477
  H      -1.328503     -7.240956      8.611768
  H      -2.945582     -7.593746      7.935321
  H      -2.761647     -7.110788      9.639772
  H      -3.469107     -5.212493      8.400314
  H      -2.224367     -3.933829      7.071632
  H      -0.026654     -4.758544      6.113100
  H      -0.006217     -6.006644      7.368692
  H       0.244724     -5.351908      9.772332
  H       1.061078     -3.645507     11.378142
  H       1.434136     -1.298398     10.628854
  H       1.002374     -0.677567      8.252671
  H       0.204105     -2.392109      6.646153
  N      -4.273725     -3.278756      5.727248
  N      -4.613217     -2.191509      6.387538
  H      -4.063698     -1.988522      7.226836
  H      -5.617801     -2.023720      6.486621
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.800369875759
  N      -2.938325     -3.616601      3.248924
  C      -2.394593     -4.346749      2.097139
  C      -2.011868     -5.755926      2.510421
  N      -3.097195     -6.330292      3.345147
  C      -4.271417     -6.744931      2.537601
  C      -5.506184     -6.718302      3.421987
  N      -5.474602     -5.504856      4.245305
  Mo     -3.772130     -4.642174      4.706888
  N      -2.472824     -5.592668      5.837671
  C      -1.802263     -6.804779      5.360537
  C      -2.620567     -7.415043      4.239302
  H      -1.684914     -7.546764      6.165048
  H      -0.781489     -6.564855      5.010542
  H      -3.509443     -7.907809      4.656587
  H      -2.044201     -8.165072      3.671502
  H      -6.399627     -6.732074      2.779696
  H      -5.561781     -7.620690      4.056183
  H      -4.391645     -6.010092      1.730477
  H      -4.100779     -7.736246      2.083908
  H      -1.499549     -3.851497      1.693188
  H      -3.135452     -4.365756      1.279023
  H      -1.102597     -5.721901      3.125659
  H      -1.814355     -6.398313      1.635373
  C      -0.299297     -2.218821      3.532671
  N      -1.584038     -1.671760      3.960001
  C      -2.777461     -2.134824      3.261213
  C      -2.887839     -1.493308      1.864745
  C      -4.215447     -1.740960      1.189330
  C      -5.403909     -1.254909      1.755215
  C      -6.635676     -1.467963      1.134877
  C      -6.702452     -2.179338     -0.065891
  C      -5.527415     -2.659810     -0.646903
  C      -4.296403     -2.437373     -0.024161
  C      -8.418327     -6.875445      4.737755
  N      -7.702576     -5.755494      5.334845
  C      -6.813875     -4.909563      4.583311
  C      -7.476343     -4.296276      3.332384
  C      -8.561162     -3.319362      3.705591
  C      -9.916774     -3.609507      3.514700
  C     -10.904624     -2.692790      3.883356
  C     -10.548639     -1.468402      4.451989
  C      -9.198079     -1.163593      4.643778
  C      -8.216491     -2.082374      4.271671
  C      -2.393634     -6.929096      8.619124
  N      -2.503611     -5.505164      8.321134
  C      -1.929802     -4.987219      7.098190
  C      -0.385822     -5.000655      7.124651
  C       0.150891     -3.992407      8.106307
  C       0.422091     -4.342058      9.435224
  C       0.876249     -3.386468     10.345969
  C       1.062783     -2.062575      9.940947
  C       0.798348     -1.701588      8.617514
  C       0.347187     -2.661777      7.709688
  H      -0.211734     -3.317846      3.649142
  H       0.499349     -1.753439      4.126091
  H      -0.112764     -1.966342      2.479564
  H      -1.709611     -1.842813      4.959516
  H      -3.620635     -1.751941      3.850763
  H      -2.066669     -1.815411      1.208946
  H      -2.748053     -0.413774      2.027148
  H      -5.363292     -0.686538      2.688096
  H      -7.547051     -1.081088      1.592941
  H      -7.665190     -2.345236     -0.551793
  H      -5.566266     -3.199253     -1.595063
  H      -3.378640     -2.795692     -0.497015
  H      -9.210394     -7.191234      5.431008
  H      -8.911299     -6.556750      3.810903
  H      -7.799252     -7.762205      4.507538
  H      -7.295432     -6.002640      6.235112
  H      -6.568898     -4.071044      5.248135
  H      -6.685298     -3.773655      2.774406
  H      -7.877388     -5.073091      2.666364
  H     -10.204091     -4.563511      3.066580
  H     -11.956499     -2.936042      3.723805
  H     -11.319074     -0.750900      4.738223
  H      -8.910747     -0.202173      5.073810
  H      -7.160003     -1.827664      4.396425
  H      -1.338877     -7.236960      8.611530
  H      -2.953634     -7.587810      7.928031
  H      -2.776040     -7.105825      9.633636
  H      -3.476962     -5.207364      8.390511
  H      -2.227232     -3.931493      7.063891
  H      -0.028952     -4.752497      6.113415
  H      -0.011307     -6.006375      7.363837
  H       0.274014     -5.374418      9.758946
  H       1.086720     -3.677033     11.376695
  H       1.420937     -1.316367     10.651841
  H       0.953395     -0.672326      8.288889
  H       0.158029     -2.377044      6.670505
  N      -4.288739     -3.287883      5.728291
  N      -4.640555     -2.206509      6.391919
  H      -4.104678     -2.009787      7.241533
  H      -5.647073     -2.041513      6.476823
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.800383242250
  N      -2.936512     -3.617732      3.243307
  C      -2.386521     -4.346622      2.093950
  C      -2.004426     -5.755150      2.510017
  N      -3.092921     -6.329620      3.340396
  C      -4.263952     -6.743178      2.527508
  C      -5.502166     -6.719138      3.406939
  N      -5.473643     -5.508920      4.234987
  Mo     -3.773872     -4.642480      4.699870
  N      -2.476999     -5.591295      5.835170
  C      -1.805446     -6.803969      5.361092
  C      -2.619796     -7.414167      4.236502
  H      -1.692189     -7.546215      6.166004
  H      -0.783050     -6.564922      5.015271
  H      -3.510326     -7.906315      4.651032
  H      -2.041703     -8.164777      3.671247
  H      -6.393256     -6.730518      2.761138
  H      -5.560513     -7.623827      4.037565
  H      -4.381243     -6.006711      1.721403
  H      -4.091286     -7.733454      2.072317
  H      -1.489795     -3.850274      1.695263
  H      -3.122630     -4.366323      1.271507
  H      -1.098160     -5.719152      3.129557
  H      -1.802017     -6.398202      1.636569
  C      -0.299657     -2.206307      3.520938
  N      -1.586814     -1.668143      3.952358
  C      -2.779209     -2.135449      3.255125
  C      -2.892083     -1.495667      1.857950
  C      -4.217599     -1.749922      1.180966
  C      -5.410620     -1.278342      1.749567
  C      -6.639554     -1.493591      1.124388
  C      -6.698887     -2.193142     -0.083649
  C      -5.519634     -2.661304     -0.666025
  C      -4.291507     -2.436639     -0.038492
  C      -8.409064     -6.894413      4.727619
  N      -7.698794     -5.772758      5.328832
  C      -6.813963     -4.920158      4.579608
  C      -7.483456     -4.301154      3.334778
  C      -8.553412     -3.312593      3.720525
  C      -9.914514     -3.597643      3.565625
  C     -10.888433     -2.671653      3.947877
  C     -10.512869     -1.443134      4.494473
  C      -9.156623     -1.143483      4.650984
  C      -8.188906     -2.071584      4.265744
  C      -2.406286     -6.926090      8.619113
  N      -2.517932     -5.502683      8.318341
  C      -1.939657     -4.985022      7.097701
  C      -0.395822     -4.997184      7.129865
  C       0.137777     -3.989175      8.113358
  C       0.408636     -4.339966      9.442060
  C       0.860506     -3.384789     10.354398
  C       1.045358     -2.060129      9.951042
  C       0.781434     -1.698071      8.627841
  C       0.332258     -2.657756      7.718555
  H      -0.205604     -3.305325      3.632128
  H       0.496998     -1.739758      4.116164
  H      -0.114903     -1.947623      2.468990
  H      -1.708883     -1.843171      4.951625
  H      -3.623026     -1.754564      3.844836
  H      -2.069311     -1.815098      1.202927
  H      -2.756754     -0.415471      2.019918
  H      -5.376124     -0.719699      2.688583
  H      -7.554337     -1.116678      1.583943
  H      -7.659397     -2.360809     -0.573397
  H      -5.553109     -3.192725     -1.618905
  H      -3.370496     -2.785262     -0.512310
  H      -9.199072     -7.217151      5.420007
  H      -8.904161     -6.575120      3.801962
  H      -7.785183     -7.776744      4.493700
  H      -7.289161     -6.022426      6.227338
  H      -6.569854     -4.084886      5.248696
  H      -6.694280     -3.788718      2.764656
  H      -7.902269     -5.075108      2.676394
  H     -10.217318     -4.555225      3.135831
  H     -11.945104     -2.910954      3.816644
  H     -11.272744     -0.718553      4.790973
  H      -8.854373     -0.178833      5.063175
  H      -7.128247     -1.821482      4.361794
  H      -1.351007     -7.232061      8.615730
  H      -2.962595     -7.586853      7.927009
  H      -2.792034     -7.101576      9.632570
  H      -3.492116     -5.206527      8.383338
  H      -2.237133     -3.929303      7.061575
  H      -0.036307     -4.749045      6.119526
  H      -0.021561     -6.002735      7.370421
  H       0.261833     -5.372881      9.764657
  H       1.070685     -3.676163     11.384961
  H       1.401812     -1.314242     10.663127
  H       0.935081     -0.668125      8.300686
  H       0.143364     -2.371874      6.679685
  N      -4.295347     -3.288888      5.720290
  N      -4.653598     -2.210646      6.385389
  H      -4.121295     -2.013183      7.237040
  H      -5.661154     -2.049368      6.466523
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.800394709943
  N      -2.936857     -3.616330      3.245451
  C      -2.381682     -4.344166      2.097995
  C      -2.002393     -5.753244      2.514888
  N      -3.094413     -6.327044      3.340899
  C      -4.263058     -6.737976      2.523651
  C      -5.503834     -6.715643      3.399357
  N      -5.476350     -5.508741      4.232136
  Mo     -3.777967     -4.641212      4.700217
  N      -2.483360     -5.590930      5.837868
  C      -1.813489     -6.804913      5.364864
  C      -2.626006     -7.412923      4.237715
  H      -1.703922     -7.547886      6.169548
  H      -0.789685     -6.567953      5.021702
  H      -3.518696     -7.903265      4.649760
  H      -2.047860     -8.164456      3.673748
  H      -6.392830     -6.723315      2.750526
  H      -5.565542     -7.622639      4.026334
  H      -4.377442     -5.999634      1.718873
  H      -4.089548     -7.727320      2.066719
  H      -1.482762     -3.847841      1.704206
  H      -3.113633     -4.362704      1.271765
  H      -1.098581     -5.718156      3.137999
  H      -1.797018     -6.396197      1.642041
  C      -0.302185     -2.209840      3.533545
  N      -1.589404     -1.666224      3.958034
  C      -2.779773     -2.134077      3.257917
  C      -2.889710     -1.495590      1.859595
  C      -4.213707     -1.751369      1.180108
  C      -5.409004     -1.283451      1.747077
  C      -6.636172     -1.500451      1.119121
  C      -6.691599     -2.198161     -0.090197
  C      -5.510171     -2.662816     -0.670900
  C      -4.283814     -2.436105     -0.040699
  C      -8.410085     -6.902173      4.713849
  N      -7.702555     -5.782139      5.321594
  C      -6.817889     -4.923793      4.578772
  C      -7.486831     -4.298176      3.336799
  C      -8.555454     -3.309611      3.725786
  C      -9.916553     -3.596314      3.574078
  C     -10.890883     -2.671893      3.958994
  C     -10.515828     -1.443153      4.505359
  C      -9.159546     -1.141649      4.658688
  C      -8.191442     -2.068234      4.270864
  C      -2.400308     -6.922886      8.627945
  N      -2.517832     -5.501174      8.321427
  C      -1.943074     -4.984035      7.099238
  C      -0.399199     -4.995019      7.126006
  C       0.139202     -3.987404      8.107128
  C       0.406001     -4.336181      9.437305
  C       0.862899     -3.381521     10.347605
  C       1.057098     -2.059185      9.940802
  C       0.797334     -1.699197      8.616296
  C       0.343039     -2.658472      7.709050
  H      -0.212669     -3.308786      3.648688
  H       0.493615     -1.744143      4.130586
  H      -0.112103     -1.955206      2.481541
  H      -1.715735     -1.838990      4.957207
  H      -3.625085     -1.752939      3.845189
  H      -2.066155     -1.816224      1.206271
  H      -2.754585     -0.415219      2.020389
  H      -5.377855     -0.727047      2.687563
  H      -7.552823     -1.126469      1.577514
  H      -7.650779     -2.367653     -0.581901
  H      -5.540580     -3.193530     -1.624273
  H      -3.361208     -2.782705     -0.512939
  H      -9.202121     -7.227863      5.402536
  H      -8.902427     -6.580126      3.787702
  H      -7.784749     -7.783201      4.479123
  H      -7.294618     -6.035063      6.219932
  H      -6.575756     -4.092645      5.253676
  H      -6.697272     -3.785954      2.767035
  H      -7.907850     -5.069388      2.676579
  H     -10.219100     -4.554010      3.144360
  H     -11.947527     -2.912614      3.830183
  H     -11.276052     -0.719805      4.803956
  H      -8.857705     -0.176677      5.070400
  H      -7.131021     -1.816311      4.364151
  H      -1.344157     -7.225818      8.621247
  H      -2.957498     -7.588615      7.941338
  H      -2.780891     -7.095425      9.643924
  H      -3.492680     -5.207665      8.388030
  H      -2.241312     -3.928451      7.062995
  H      -0.044402     -4.747044      6.113924
  H      -0.023508     -6.000600      7.364506
  H       0.251770     -5.367060      9.762846
  H       1.069860     -3.671411     11.379240
  H       1.417459     -1.313678     10.651321
  H       0.958058     -0.671189      8.286464
  H       0.157631     -2.374125      6.669245
  N      -4.302363     -3.287781      5.719579
  N      -4.662986     -2.209640      6.383387
  H      -4.137505     -2.014658      7.239787
  H      -5.670778     -2.045255      6.455523
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.800401128484
  N      -2.935980     -3.608671      3.242051
  C      -2.367254     -4.334357      2.099774
  C      -1.995213     -5.745157      2.517494
  N      -3.095429     -6.317722      3.333297
  C      -4.259807     -6.722076      2.506955
  C      -5.505373     -6.703698      3.375845
  N      -5.480160     -5.503626      4.218442
  Mo     -3.783654     -4.635127      4.692466
  N      -2.494669     -5.588066      5.833698
  C      -1.828578     -6.805173      5.363505
  C      -2.637039     -7.407555      4.230313
  H      -1.728209     -7.549805      6.167820
  H      -0.801416     -6.573315      5.027013
  H      -3.534030     -7.895011      4.636374
  H      -2.058582     -8.160272      3.668248
  H      -6.390884     -6.704576      2.721981
  H      -5.572122     -7.615459      3.995310
  H      -4.368495     -5.979118      1.705639
  H      -4.085213     -7.709071      2.045345
  H      -1.462600     -3.837996      1.719284
  H      -3.088330     -4.349411      1.263971
  H      -1.096910     -5.713212      3.148670
  H      -1.783560     -6.387195      1.645452
  C      -0.307565     -2.196911      3.550397
  N      -1.599060     -1.654009      3.962889
  C      -2.782598     -2.126095      3.254275
  C      -2.882932     -1.491314      1.853271
  C      -4.197989     -1.758375      1.160852
  C      -5.404122     -1.307012      1.718053
  C      -6.622661     -1.536779      1.077985
  C      -6.658390     -2.230723     -0.134323
  C      -5.465907     -2.678067     -0.706002
  C      -4.248415     -2.438452     -0.063574
  C      -8.396383     -6.922049      4.716214
  N      -7.696824     -5.795861      5.321943
  C      -6.822403     -4.928610      4.576666
  C      -7.506093     -4.300134      3.343745
  C      -8.562311     -3.306046      3.750661
  C      -9.927183     -3.597591      3.650111
  C     -10.889846     -2.669477      4.054942
  C     -10.499117     -1.432002      4.569845
  C      -9.139000     -1.125488      4.671581
  C      -8.182624     -2.056062      4.264646
  C      -2.414871     -6.919881      8.627456
  N      -2.532316     -5.499372      8.316910
  C      -1.955059     -4.982729      7.096325
  C      -0.411176     -4.995496      7.123868
  C       0.129080     -3.989411      8.105256
  C       0.390580     -4.337995      9.436570
  C       0.849940     -3.384689     10.347007
  C       1.051772     -2.063698      9.939369
  C       0.796936     -1.703836      8.613926
  C       0.340292     -2.661864      7.706533
  H      -0.217357     -3.295223      3.670558
  H       0.482855     -1.727586      4.151707
  H      -0.109575     -1.946074      2.498981
  H      -1.732955     -1.824745      4.961476
  H      -3.633540     -1.746070      3.834103
  H      -2.051508     -1.809272      1.208760
  H      -2.755769     -0.409681      2.012096
  H      -5.388675     -0.753790      2.660763
  H      -7.548051     -1.175221      1.529045
  H      -7.610739     -2.409911     -0.635737
  H      -5.480777     -3.205658     -1.661449
  H      -3.317375     -2.772751     -0.528137
  H      -9.181278     -7.256315      5.408948
  H      -8.896955     -6.604274      3.793030
  H      -7.763496     -7.796414      4.477164
  H      -7.281835     -6.046785      6.217604
  H      -6.580915     -4.099775      5.254522
  H      -6.723135     -3.794202      2.759816
  H      -7.943427     -5.069898      2.692540
  H     -10.242185     -4.562175      3.245490
  H     -11.949765     -2.913991      3.966298
  H     -11.250433     -0.705733      4.883490
  H      -8.825476     -0.153729      5.057824
  H      -7.120128     -1.801206      4.317191
  H      -1.358923     -7.223541      8.620372
  H      -2.972939     -7.587706      7.943548
  H      -2.794606     -7.089169      9.644189
  H      -3.506892     -5.205186      8.382756
  H      -2.251576     -3.926603      7.059852
  H      -0.056615     -4.747419      6.111755
  H      -0.036673     -6.001816      7.361177
  H       0.230544     -5.367638      9.763227
  H       1.052988     -3.674553     11.379417
  H       1.414032     -1.319326     10.650106
  H       0.963322     -0.676945      8.283429
  H       0.158695     -2.377551      6.666050
  N      -4.312607     -3.283589      5.712296
  N      -4.679338     -2.208685      6.377568
  H      -4.159227     -2.014319      7.237240
  H      -5.687772     -2.045544      6.442862
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.800396560157
  N      -2.918103     -3.606739      3.240087
  C      -2.348083     -4.336460      2.100737
  C      -1.987881     -5.750053      2.519417
  N      -3.094989     -6.314589      3.331339
  C      -4.258615     -6.713387      2.501507
  C      -5.506579     -6.689753      3.366621
  N      -5.478829     -5.489641      4.209141
  Mo     -3.779733     -4.627758      4.686936
  N      -2.500281     -5.586617      5.833893
  C      -1.839912     -6.808164      5.367182
  C      -2.646887     -7.406506      4.231002
  H      -1.747593     -7.552751      6.172509
  H      -0.809993     -6.582872      5.034714
  H      -3.548174     -7.888841      4.633561
  H      -2.070108     -8.162726      3.671914
  H      -6.390020     -6.686867      2.709881
  H      -5.578891     -7.601109      3.986000
  H      -4.361793     -5.970066      1.699770
  H      -4.087133     -7.701188      2.040403
  H      -1.438212     -3.845957      1.725125
  H      -3.064823     -4.346151      1.261178
  H      -1.091548     -5.724992      3.153750
  H      -1.777997     -6.393856      1.648274
  C      -0.278870     -2.210914      3.533545
  N      -1.564987     -1.658890      3.950904
  C      -2.755547     -2.125401      3.250237
  C      -2.863660     -1.492530      1.848874
  C      -4.187298     -1.754691      1.171075
  C      -5.385629     -1.299284      1.741547
  C      -6.612501     -1.530288      1.118318
  C      -6.664838     -2.228880     -0.090884
  C      -5.480087     -2.677916     -0.677151
  C      -4.254176     -2.437263     -0.051157
  C      -8.393660     -6.910714      4.715845
  N      -7.690831     -5.785620      5.319157
  C      -6.820500     -4.916457      4.571334
  C      -7.508914     -4.289836      3.340024
  C      -8.577555     -3.309706      3.747449
  C      -9.938631     -3.615404      3.634134
  C     -10.914763     -2.701538      4.039192
  C     -10.541632     -1.463858      4.566578
  C      -9.185762     -1.142862      4.679989
  C      -8.215974     -2.059402      4.273040
  C      -2.417701     -6.923115      8.629532
  N      -2.536714     -5.503518      8.317414
  C      -1.959877     -4.984544      7.098261
  C      -0.415821     -4.997970      7.124640
  C       0.125529     -3.989443      8.102768
  C       0.370074     -4.329403      9.439625
  C       0.830582     -3.373202     10.346388
  C       1.050268     -2.057774      9.929896
  C       0.812237     -1.706492      8.599070
  C       0.354779     -2.667600      7.695259
  H      -0.193683     -3.308885      3.659812
  H       0.517811     -1.741779      4.126685
  H      -0.086216     -1.967444      2.479417
  H      -1.694595     -1.825344      4.950838
  H      -3.600335     -1.739910      3.835630
  H      -2.041179     -1.818283      1.196851
  H      -2.728299     -0.411188      2.002652
  H      -5.357185     -0.741716      2.681351
  H      -7.531931     -1.166051      1.579561
  H      -7.623857     -2.408771     -0.579129
  H      -5.507302     -3.208182     -1.630840
  H      -3.329579     -2.774025     -0.526757
  H      -9.172730     -7.247030      5.414137
  H      -8.901691     -6.590899      3.797556
  H      -7.762135     -7.784128      4.469878
  H      -7.272105     -6.036713      6.212971
  H      -6.578624     -4.087436      5.248914
  H      -6.729643     -3.773296      2.760819
  H      -7.935708     -5.061738      2.684278
  H     -10.239988     -4.579892      3.218909
  H     -11.971175     -2.957140      3.940418
  H     -11.303221     -0.748499      4.880452
  H      -8.885908     -0.170855      5.076346
  H      -7.157081     -1.793019      4.336745
  H      -1.361808     -7.226959      8.618049
  H      -2.978455     -7.592591      7.949292
  H      -2.793100     -7.091349      9.648114
  H      -3.510577     -5.208459      8.386700
  H      -2.256276     -3.928302      7.063810
  H      -0.062058     -4.752018      6.111832
  H      -0.041253     -6.003985      7.363098
  H       0.196816     -5.354471      9.773664
  H       1.020629     -3.656503     11.383082
  H       1.413373     -1.311354     10.638048
  H       0.992641     -0.684320      8.261403
  H       0.186759     -2.390450      6.650520
  N      -4.305110     -3.272538      5.703494
  N      -4.667472     -2.194278      6.365379
  H      -4.143818     -1.996327      7.221965
  H      -5.675127     -2.028075      6.432490
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.800402293386
  N      -2.920917     -3.610872      3.234439
  C      -2.348054     -4.341287      2.097030
  C      -1.986316     -5.753503      2.518582
  N      -3.093659     -6.318518      3.329700
  C      -4.256302     -6.718435      2.498669
  C      -5.505312     -6.694956      3.362553
  N      -5.478604     -5.495217      4.205780
  Mo     -3.780511     -4.630774      4.682749
  N      -2.500385     -5.586489      5.831378
  C      -1.839325     -6.808821      5.367611
  C      -2.645201     -7.408948      4.231176
  H      -1.748429     -7.552153      6.174342
  H      -0.808901     -6.584174      5.036417
  H      -3.546498     -7.891396      4.633524
  H      -2.067601     -8.165624      3.673541
  H      -6.388528     -6.692172      2.705437
  H      -5.577707     -7.606562      3.981485
  H      -4.359246     -5.975488      1.696452
  H      -4.083899     -7.706290      2.038029
  H      -1.438032     -3.850114      1.722886
  H      -3.063020     -4.353064      1.255951
  H      -1.091065     -5.725514      3.154391
  H      -1.773786     -6.398253      1.648810
  C      -0.285673     -2.199263      3.532485
  N      -1.576867     -1.657468      3.947548
  C      -2.762936     -2.128861      3.242373
  C      -2.864703     -1.497340      1.840233
  C      -4.182986     -1.761180      1.152856
  C      -5.386092     -1.308471      1.715181
  C      -6.607304     -1.535033      1.079232
  C      -6.648938     -2.226646     -0.134251
  C      -5.459415     -2.675059     -0.711179
  C      -4.239202     -2.439328     -0.072410
  C      -8.391328     -6.922239      4.706781
  N      -7.689405     -5.800333      5.317321
  C      -6.820481     -4.925808      4.573902
  C      -7.513050     -4.290703      3.349140
  C      -8.572574     -3.305598      3.769475
  C      -9.936452     -3.603919      3.672203
  C     -10.902506     -2.685493      4.090714
  C     -10.516430     -1.451129      4.616620
  C      -9.157773     -1.138238      4.715906
  C      -8.197823     -2.059133      4.295167
  C      -2.427923     -6.917101      8.627847
  N      -2.544396     -5.496976      8.315077
  C      -1.964051     -4.981314      7.095633
  C      -0.420250     -4.995320      7.127331
  C       0.116937     -3.986445      8.107592
  C       0.371763     -4.330255      9.441446
  C       0.828159     -3.373955     10.350245
  C       1.033546     -2.054780      9.938537
  C       0.785420     -1.699681      8.610498
  C       0.331874     -2.660709      7.704707
  H      -0.193252     -3.297313      3.653325
  H       0.505401     -1.728120      4.131542
  H      -0.090210     -1.948814      2.480451
  H      -1.708141     -1.826829      4.946718
  H      -3.611437     -1.745249      3.823550
  H      -2.036778     -1.821107      1.193981
  H      -2.732392     -0.415700      1.994879
  H      -5.365921     -0.755045      2.657672
  H      -7.530356     -1.171803      1.533620
  H      -7.603527     -2.402881     -0.632508
  H      -5.478547     -3.200156     -1.667943
  H      -3.310401     -2.774017     -0.541191
  H      -9.170838     -7.263486      5.402237
  H      -8.898755     -6.597138      3.789813
  H      -7.759101     -7.793726      4.455686
  H      -7.269499     -6.057587      6.208928
  H      -6.577992     -4.101217      5.256559
  H      -6.735228     -3.775754      2.766189
  H      -7.949445     -5.057527      2.693779
  H     -10.247772     -4.566171      3.259408
  H     -11.961397     -2.935093      4.004195
  H     -11.270335     -0.732338      4.941107
  H      -8.847942     -0.169063      5.111540
  H      -7.136514     -1.799309      4.348053
  H      -1.372196     -7.221388      8.620507
  H      -2.986693     -7.585832      7.945323
  H      -2.807266     -7.084880      9.645200
  H      -3.518576     -5.201455      8.379985
  H      -2.259913     -3.925044      7.057818
  H      -0.062697     -4.749535      6.115726
  H      -0.046686     -6.001141      7.368111
  H       0.209759     -5.358549      9.771340
  H       1.026102     -3.660110     11.384685
  H       1.393616     -1.308220     10.648088
  H       0.954810     -0.674357      8.276681
  H       0.155349     -2.380239      6.662215
  N      -4.308397     -3.274878      5.697225
  N      -4.674851     -2.196884      6.357607
  H      -4.156547     -2.000236      7.217868
  H      -5.683109     -2.031167      6.419161
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.800406565068
  N      -2.931636     -3.607160      3.245173
  C      -2.358410     -4.332406      2.104623
  C      -1.990904     -5.744581      2.521456
  N      -3.094677     -6.316409      3.332801
  C      -4.257567     -6.717517      2.502927
  C      -5.505526     -6.698704      3.368750
  N      -5.479947     -5.500913      4.214666
  Mo     -3.783002     -4.634672      4.692309
  N      -2.497570     -5.590323      5.834844
  C      -1.834003     -6.809429      5.366129
  C      -2.640806     -7.408378      4.229791
  H      -1.739057     -7.554592      6.170591
  H      -0.804967     -6.580768      5.033336
  H      -3.539797     -7.894914      4.632378
  H      -2.062218     -8.161418      3.668263
  H      -6.389483     -6.695531      2.712636
  H      -5.575782     -7.612029      3.985422
  H      -4.363664     -5.973085      1.702516
  H      -4.083439     -7.703891      2.039817
  H      -1.450629     -3.837140      1.730256
  H      -3.075022     -4.344131      1.264866
  H      -1.094677     -5.715257      3.155794
  H      -1.777408     -6.385654      1.649209
  C      -0.307765     -2.180670      3.556419
  N      -1.603655     -1.645861      3.965690
  C      -2.783881     -2.124210      3.255262
  C      -2.884045     -1.492020      1.853718
  C      -4.197043     -1.764719      1.159740
  C      -5.405838     -1.319937      1.716129
  C      -6.622426     -1.555138      1.074356
  C      -6.653410     -2.247424     -0.138993
  C      -5.458117     -2.688412     -0.709761
  C      -4.242663     -2.444366     -0.065163
  C      -8.398570     -6.919971      4.708386
  N      -7.696770     -5.797213      5.317603
  C      -6.822439     -4.927637      4.574867
  C      -7.507546     -4.296274      3.343973
  C      -8.563109     -3.302594      3.754521
  C      -9.928463     -3.594286      3.658481
  C     -10.889770     -2.666619      4.067235
  C     -10.497440     -1.429423      4.581847
  C      -9.137301     -1.122973      4.679421
  C      -8.181985     -2.053158      4.268373
  C      -2.419803     -6.917095      8.632138
  N      -2.533477     -5.496457      8.319409
  C      -1.956477     -4.984157      7.096236
  C      -0.412694     -5.001208      7.122826
  C       0.129132     -3.993788      8.102254
  C       0.398519     -4.341958      9.432017
  C       0.859010     -3.387259     10.340469
  C       1.054198     -2.065518      9.932246
  C       0.791740     -1.706097      8.608067
  C       0.333958     -2.665436      7.702643
  H      -0.210315     -3.278354      3.676739
  H       0.477916     -1.705946      4.159739
  H      -0.108832     -1.928334      2.505488
  H      -1.738633     -1.816140      4.964148
  H      -3.637193     -1.747103      3.833574
  H      -2.050198     -1.808241      1.211309
  H      -2.760832     -0.409595      2.010421
  H      -5.394203     -0.766350      2.658701
  H      -7.550059     -1.198435      1.524526
  H      -7.604345     -2.430519     -0.641741
  H      -5.469273     -3.214309     -1.666217
  H      -3.309262     -2.773494     -0.528693
  H      -9.184624     -7.254477      5.399754
  H      -8.897880     -6.598266      3.785797
  H      -7.767907     -7.795317      4.466879
  H      -7.282318     -6.051492      6.212608
  H      -6.581169     -4.100800      5.255159
  H      -6.725246     -3.787997      2.761040
  H      -7.945011     -5.064751      2.691360
  H     -10.244532     -4.558747      3.254626
  H     -11.949914     -2.911259      3.982023
  H     -11.247653     -0.703351      4.898612
  H      -8.822464     -0.151583      5.065552
  H      -7.119370     -1.797936      4.318410
  H      -1.364743     -7.223653      8.622462
  H      -2.981996     -7.584346      7.951093
  H      -2.796847     -7.083913      9.650542
  H      -3.507149     -5.199206      8.385843
  H      -2.250838     -3.927549      7.057777
  H      -0.057621     -4.755523      6.110214
  H      -0.040255     -6.007743      7.362223
  H       0.244130     -5.372452      9.758748
  H       1.067954     -3.676720     11.371824
  H       1.417547     -1.320093     10.641321
  H       0.953291     -0.678628      8.276965
  H       0.146204     -2.381541      6.663051
  N      -4.313704     -3.283572      5.711516
  N      -4.683212     -2.207955      6.374454
  H      -4.169025     -2.015784      7.238274
  H      -5.691929     -2.043508      6.433194
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.800413661700
  N      -2.923567     -3.608233      3.241420
  C      -2.348073     -4.336062      2.103562
  C      -1.986754     -5.749220      2.522471
  N      -3.094457     -6.316516      3.331472
  C      -4.256372     -6.715298      2.499322
  C      -5.505899     -6.694101      3.362681
  N      -5.479578     -5.496446      4.208756
  Mo     -3.781941     -4.631931      4.687583
  N      -2.501291     -5.589135      5.834191
  C      -1.840741     -6.811133      5.368728
  C      -2.646272     -7.408823      4.230841
  H      -1.750814     -7.555684      6.174357
  H      -0.810002     -6.586503      5.038532
  H      -3.547677     -7.892353      4.631633
  H      -2.068342     -8.164142      3.671699
  H      -6.388515     -6.689124      2.704732
  H      -5.579113     -7.607312      3.979162
  H      -4.359444     -5.970894      1.698484
  H      -4.083333     -7.702136      2.036767
  H      -1.437080     -3.843865      1.732869
  H      -3.061108     -4.345641      1.260780
  H      -1.092113     -5.722606      3.159171
  H      -1.773190     -6.391893      1.651414
  C      -0.292630     -2.194370      3.544889
  N      -1.584758     -1.652569      3.956893
  C      -2.769164     -2.126007      3.250323
  C      -2.870992     -1.494861      1.848234
  C      -4.189015     -1.760081      1.160802
  C      -5.392529     -1.308021      1.722750
  C      -6.613633     -1.537342      1.087552
  C      -6.654737     -2.231003     -0.124778
  C      -5.464720     -2.678340     -0.701586
  C      -4.244627     -2.439741     -0.063682
  C      -8.393510     -6.921885      4.711731
  N      -7.691761     -5.797815      5.318399
  C      -6.821963     -4.925970      4.572943
  C      -7.512316     -4.296203      3.344139
  C      -8.571040     -3.307271      3.757347
  C      -9.935277     -3.605365      3.663659
  C     -10.900292     -2.682625      4.074821
  C     -10.512892     -1.443786      4.589254
  C      -9.154003     -1.130733      4.683916
  C      -8.195022     -2.056116      4.270639
  C      -2.420180     -6.918438      8.631849
  N      -2.537551     -5.498487      8.318502
  C      -1.961090     -4.983691      7.096591
  C      -0.417187     -4.998166      7.123252
  C       0.123377     -3.989981      8.102510
  C       0.385292     -4.335572      9.434485
  C       0.844693     -3.380038     10.342593
  C       1.046164     -2.059955      9.931971
  C       0.791070     -1.703097      8.605696
  C       0.334459     -2.663339      7.700611
  H      -0.199988     -3.292172      3.667597
  H       0.497166     -1.721801      4.144506
  H      -0.095687     -1.945523      2.492761
  H      -1.717883     -1.820973      4.955955
  H      -3.618887     -1.744455      3.831016
  H      -2.042576     -1.818112      1.202372
  H      -2.739713     -0.413016      2.002289
  H      -5.372979     -0.753331      2.664515
  H      -7.537149     -1.175095      1.541940
  H      -7.609270     -2.409587     -0.622270
  H      -5.483446     -3.205042     -1.657469
  H      -3.315434     -2.774137     -0.531906
  H      -9.175428     -7.258583      5.406706
  H      -8.897923     -6.600937      3.791737
  H      -7.761867     -7.795583      4.466866
  H      -7.273783     -6.051046      6.212014
  H      -6.580497     -4.098774      5.252766
  H      -6.733157     -3.784788      2.759966
  H      -7.948130     -5.065994      2.691986
  H     -10.247575     -4.570960      3.259500
  H     -11.959420     -2.932292      3.991404
  H     -11.265955     -0.721493      4.907857
  H      -8.843047     -0.158004      5.069816
  H      -7.133661     -1.795673      4.318874
  H      -1.364493     -7.222814      8.620644
  H      -2.981820     -7.587578      7.952147
  H      -2.795340     -7.085590      9.650833
  H      -3.511595     -5.203009      8.385875
  H      -2.257212     -3.927506      7.059270
  H      -0.062685     -4.751804      6.110665
  H      -0.043056     -6.004178      7.362191
  H       0.226091     -5.364628      9.763352
  H       1.047918     -3.667550     11.375631
  H       1.408581     -1.313940     10.640903
  H       0.957462     -0.677033      8.272646
  H       0.152671     -2.381601      6.659420
  N      -4.312038     -3.278381      5.703809
  N      -4.680877     -2.200948      6.364006
  H      -4.166212     -2.006201      7.226879
  H      -5.689427     -2.035704      6.422274
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.792216034414
  N      -2.917268     -3.605087      3.239253
  C      -2.336858     -4.333280      2.104030
  C      -1.980950     -5.747525      2.523736
  N      -3.093351     -6.312324      3.327895
  C      -4.253353     -6.707091      2.491256
  C      -5.505526     -6.685519      3.350776
  N      -5.479268     -5.490457      4.200575
  Mo     -3.781594     -4.627623      4.682845
  N      -2.505772     -5.587459      5.832507
  C      -1.848052     -6.811842      5.369229
  C      -2.651449     -7.406466      4.228121
  H      -1.764087     -7.556919      6.175017
  H      -0.815277     -6.590948      5.042980
  H      -3.555524     -7.887758      4.625543
  H      -2.073699     -8.163084      3.670551
  H      -6.386161     -6.676783      2.690135
  H      -5.582476     -7.600347      3.964356
  H      -4.352596     -5.960904      1.691558
  H      -4.080834     -7.693303      2.027146
  H      -1.422646     -3.842654      1.739267
  H      -3.044926     -4.340417      1.257037
  H      -1.088927     -5.723465      3.164226
  H      -1.765332     -6.390374      1.653313
  C      -0.289087     -2.181195      3.542278
  N      -1.583891     -1.643853      3.951752
  C      -2.766129     -2.122597      3.245043
  C      -2.868508     -1.496280      1.840861
  C      -4.184586     -1.769689      1.152913
  C      -5.391215     -1.324161      1.713345
  C      -6.610457     -1.562209      1.077801
  C      -6.646556     -2.258152     -0.133406
  C      -5.453419     -2.698942     -0.708794
  C      -4.235253     -2.451671     -0.070498
  C      -8.388880     -6.924096      4.701304
  N      -7.688374     -5.801935      5.312817
  C      -6.821670     -4.924168      4.570594
  C      -7.516357     -4.287758      3.347518
  C      -8.572849     -3.300751      3.770677
  C      -9.937458     -3.600344      3.686746
  C     -10.900397     -2.680159      4.108316
  C     -10.510574     -1.442426      4.623648
  C      -9.151389     -1.127972      4.708831
  C      -8.194450     -2.050853      4.285238
  C      -2.429078     -6.917137      8.631791
  N      -2.545402     -5.497546      8.316878
  C      -1.966778     -4.983138      7.096026
  C      -0.422888     -4.999294      7.124632
  C       0.117809     -3.991671      8.104356
  C       0.376266     -4.336935      9.437091
  C       0.836062     -3.381815     10.345438
  C       1.041352     -2.062464      9.934339
  C       0.789655     -1.705928      8.607334
  C       0.332662     -2.665767      7.702024
  H      -0.191750     -3.278250      3.667754
  H       0.498066     -1.703796      4.141562
  H      -0.091985     -1.933977      2.489790
  H      -1.717349     -1.810661      4.951065
  H      -3.617448     -1.741833      3.823913
  H      -2.038393     -1.819149      1.197022
  H      -2.741355     -0.413370      1.990899
  H      -5.375726     -0.767777      2.654173
  H      -7.536538     -1.204813      1.530862
  H      -7.599666     -2.443464     -0.631161
  H      -5.468209     -3.227394     -1.663775
  H      -3.303717     -2.781344     -0.537442
  H      -9.168410     -7.266532      5.396162
  H      -8.896079     -6.599208      3.784237
  H      -7.755763     -7.794915      4.450030
  H      -7.268188     -6.059287      6.204200
  H      -6.580131     -4.100766      5.254959
  H      -6.739343     -3.773738      2.762811
  H      -7.955380     -5.054034      2.693410
  H     -10.251667     -4.565098      3.282059
  H     -11.959836     -2.930894      4.032319
  H     -11.262057     -0.722112      4.950353
  H      -8.838615     -0.156136      5.095518
  H      -7.133077     -1.789356      4.326591
  H      -1.373672     -7.222447      8.620461
  H      -2.991528     -7.586709      7.953175
  H      -2.803991     -7.082801      9.651088
  H      -3.519156     -5.201100      8.383461
  H      -2.261776     -3.926622      7.058534
  H      -0.067002     -4.753428      6.112431
  H      -0.050186     -6.005723      7.364014
  H       0.214199     -5.365394      9.766424
  H       1.036654     -3.669091     11.379054
  H       1.404072     -1.316813     10.643496
  H       0.959005     -0.680478      8.273888
  H       0.153603     -2.384357      6.660261
  N      -4.312839     -3.273522      5.697742
  N      -4.683524     -2.195813      6.356425
  H      -4.171061     -2.000357      7.220407
  H      -5.692248     -2.030664      6.411858
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.800415306502
  N      -2.914245     -3.605005      3.239833
  C      -2.331467     -4.333588      2.105971
  C      -1.978764     -5.748500      2.525970
  N      -3.093346     -6.311931      3.327998
  C      -4.252742     -6.704554      2.489677
  C      -5.505966     -6.682287      3.347774
  N      -5.479182     -5.488379      4.199301
  Mo     -3.780935     -4.626769      4.682583
  N      -2.507205     -5.588150      5.833257
  C      -1.851375     -6.813985      5.370936
  C      -2.654256     -7.406996      4.228529
  H      -1.770505     -7.559210      6.176872
  H      -0.817593     -6.595300      5.046454
  H      -3.559513     -7.887237      4.624479
  H      -2.076811     -8.164207      3.671445
  H      -6.385739     -6.671294      2.685971
  H      -5.585047     -7.597848      3.959951
  H      -4.350321     -5.957611      1.690446
  H      -4.080888     -7.690563      2.024877
  H      -1.415217     -3.844199      1.744654
  H      -3.036751     -4.338932      1.256652
  H      -1.087886     -5.726054      3.168129
  H      -1.762457     -6.391377      1.655740
  C      -0.287500     -2.175402      3.542862
  N      -1.583933     -1.640831      3.950759
  C      -2.764951     -2.122306      3.243738
  C      -2.867429     -1.498058      1.838729
  C      -4.183799     -1.771844      1.151436
  C      -5.390107     -1.325105      1.711590
  C      -6.609512     -1.562902      1.076246
  C      -6.646124     -2.259759     -0.134407
  C      -5.453303     -2.701842     -0.709456
  C      -4.234963     -2.454879     -0.071378
  C      -8.388146     -6.924246      4.699267
  N      -7.687558     -5.802763      5.311845
  C      -6.821866     -4.923375      4.570407
  C      -7.517547     -4.286392      3.348166
  C      -8.574699     -3.300561      3.772485
  C      -9.939094     -3.601835      3.690520
  C     -10.902555     -2.682827      4.113344
  C     -10.513554     -1.444553      4.628058
  C      -9.154687     -1.128436      4.711329
  C      -8.197157     -2.050179      4.286406
  C      -2.429288     -6.916248      8.634530
  N      -2.545516     -5.496941      8.318065
  C      -1.967433     -4.983673      7.096324
  C      -0.423570     -5.000698      7.124217
  C       0.117915     -3.993371      8.103877
  C       0.378915     -4.339482      9.435876
  C       0.839133     -3.384617     10.344290
  C       1.042297     -2.064720      9.933958
  C       0.788095     -1.707340      8.607638
  C       0.330682     -2.666905      7.702262
  H      -0.187418     -3.272079      3.669358
  H       0.497891     -1.695513      4.142492
  H      -0.090033     -1.928512      2.490353
  H      -1.717869     -1.807007      4.950111
  H      -3.617004     -1.741995      3.821808
  H      -2.037582     -1.822304      1.195236
  H      -2.739797     -0.414937      1.986880
  H      -5.374287     -0.767884      2.651921
  H      -7.535365     -1.204536      1.528983
  H      -7.599387     -2.444824     -0.631965
  H      -5.468471     -3.230919     -1.664087
  H      -3.303581     -2.785198     -0.538172
  H      -9.167970     -7.267191      5.393560
  H      -8.894972     -6.598544      3.782278
  H      -7.755155     -7.795006      4.447376
  H      -7.267143     -6.060924      6.202866
  H      -6.580798     -4.100588      5.255611
  H      -6.741228     -3.770950      2.763769
  H      -7.955993     -5.052522      2.693532
  H     -10.252600     -4.567054      3.286420
  H     -11.961782     -2.934908      4.038856
  H     -11.265451     -0.725142      4.955804
  H      -8.842503     -0.156211      5.097506
  H      -7.136114     -1.787089      4.326186
  H      -1.374023     -7.221943      8.621671
  H      -2.993326     -7.586441      7.957885
  H      -2.802293     -7.080542      9.654779
  H      -3.519141     -5.200124      8.384952
  H      -2.262065     -3.927067      7.058450
  H      -0.067901     -4.754985      6.111879
  H      -0.051332     -6.007300      7.363550
  H       0.218376     -5.368409      9.764516
  H       1.041632     -3.672534     11.377358
  H       1.405293     -1.319228     10.643142
  H       0.955752     -0.681415      8.274799
  H       0.149548     -2.384837      6.661025
  N      -4.311178     -3.271092      5.696063
  N      -4.682642     -2.191404      6.351530
  H      -4.175232     -1.997337      7.218824
  H      -5.691225     -2.023200      6.400687
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.800417788389
  N      -2.916962     -3.607614      3.244534
  C      -2.330159     -4.334756      2.111748
  C      -1.977734     -5.749873      2.531283
  N      -3.093079     -6.314987      3.330943
  C      -4.251116     -6.707549      2.490963
  C      -5.505322     -6.687203      3.347810
  N      -5.479927     -5.494563      4.201119
  Mo     -3.782810     -4.631515      4.686019
  N      -2.508951     -5.592390      5.836802
  C      -1.852743     -6.818165      5.374769
  C      -2.654366     -7.410565      4.231100
  H      -1.773041     -7.563661      6.180543
  H      -0.818554     -6.599419      5.051711
  H      -3.559783     -7.891689      4.625577
  H      -2.075971     -8.166973      3.673896
  H      -6.384290     -6.675347      2.684920
  H      -5.584860     -7.603746      3.958421
  H      -4.348539     -5.959791      1.692455
  H      -4.078052     -7.692885      2.025184
  H      -1.412644     -3.844640      1.754467
  H      -3.032391     -4.339160      1.259933
  H      -1.088051     -5.727533      3.175086
  H      -1.759296     -6.391693      1.660803
  C      -0.292385     -2.176312      3.552056
  N      -1.589791     -1.643125      3.958590
  C      -2.769416     -2.124641      3.249391
  C      -2.869726     -1.499021      1.844902
  C      -4.187016     -1.766463      1.156776
  C      -5.391249     -1.313148      1.716107
  C      -6.611355     -1.543096      1.079163
  C      -6.650777     -2.238677     -0.132092
  C      -5.459999     -2.687481     -0.706177
  C      -4.240890     -2.448207     -0.066668
  C      -8.390689     -6.929428      4.701790
  N      -7.689698     -5.806966      5.312108
  C      -6.823356     -4.929346      4.569409
  C      -7.517474     -4.295552      3.344719
  C      -8.572468     -3.305596      3.765004
  C      -9.937616     -3.604354      3.686712
  C     -10.898409     -2.680772      4.105506
  C     -10.506000     -1.440342      4.612462
  C      -9.146400     -1.126666      4.691884
  C      -8.191477     -2.053014      4.270916
  C      -2.425116     -6.914601      8.641084
  N      -2.542172     -5.495809      8.322003
  C      -1.966921     -4.985333      7.097429
  C      -0.423079     -5.002340      7.121930
  C       0.120476     -3.993217      8.098688
  C       0.391399     -4.338801      9.428790
  C       0.853617     -3.382450     10.334648
  C       1.048941     -2.061669      9.923471
  C       0.784873     -1.704811      8.598906
  C       0.325411     -2.665800      7.696114
  H      -0.191679     -3.273096      3.677140
  H       0.491667     -1.696751      4.153701
  H      -0.093439     -1.927784      2.500206
  H      -1.725276     -1.810623      4.957478
  H      -3.622413     -1.745342      3.826674
  H      -2.040683     -1.825336      1.201398
  H      -2.738326     -0.416501      1.994134
  H      -5.373227     -0.756749      2.656891
  H      -7.535527     -1.179660      1.531259
  H      -7.604585     -2.417638     -0.630843
  H      -5.477363     -3.215524     -1.661347
  H      -3.310854     -2.782971     -0.532961
  H      -9.172941     -7.268790      5.395131
  H      -8.894548     -6.606186      3.782296
  H      -7.758542     -7.802129      4.454507
  H      -7.270615     -6.062871      6.204402
  H      -6.583075     -4.104781      5.252786
  H      -6.740062     -3.783330      2.758938
  H      -7.956908     -5.063188      2.692569
  H     -10.253684     -4.571260      3.288743
  H     -11.958278     -2.930988      4.034010
  H     -11.255844     -0.717371      4.937067
  H      -8.831468     -0.152822      5.071693
  H      -7.129858     -1.791537      4.306929
  H      -1.369843     -7.220134      8.626142
  H      -2.991027     -7.586119      7.967380
  H      -2.795245     -7.076832      9.662752
  H      -3.515895     -5.199289      8.389633
  H      -2.261932     -3.928916      7.057914
  H      -0.069560     -4.758459      6.108333
  H      -0.050341     -6.008462      7.362458
  H       0.236844     -5.368541      9.757803
  H       1.063787     -3.669930     11.366305
  H       1.413535     -1.314938     10.630531
  H       0.946408     -0.678106      8.265436
  H       0.136447     -2.384126      6.656164
  N      -4.316351     -3.276737      5.698895
  N      -4.691746     -2.196588      6.351668
  H      -4.189115     -2.002583      7.221800
  H      -5.700868     -2.030020      6.396549
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.800420208627
  N      -2.914234     -3.605810      3.243559
  C      -2.324950     -4.332863      2.111998
  C      -1.975165     -5.748575      2.531725
  N      -3.092723     -6.312548      3.329037
  C      -4.249892     -6.702952      2.486918
  C      -5.505213     -6.682790      3.342087
  N      -5.479808     -5.491637      4.197445
  Mo     -3.782737     -4.629282      4.683880
  N      -2.511068     -5.591591      5.835873
  C      -1.856446     -6.818530      5.374689
  C      -2.657106     -7.409182      4.229391
  H      -1.779726     -7.564441      6.180404
  H      -0.821267     -6.601725      5.053567
  H      -3.563834     -7.889150      4.622246
  H      -2.078915     -8.166207      3.672812
  H      -6.383308     -6.669062      2.678027
  H      -5.586380     -7.600253      3.951094
  H      -4.345556     -5.954070      1.689244
  H      -4.077092     -7.687834      2.020065
  H      -1.405878     -3.843411      1.757784
  H      -3.024653     -4.335963      1.258072
  H      -1.086730     -5.727603      3.177286
  H      -1.755805     -6.390383      1.661462
  C      -0.291209     -2.170233      3.550774
  N      -1.589696     -1.638580      3.955882
  C      -2.768258     -2.122733      3.246814
  C      -2.868912     -1.500064      1.841034
  C      -4.185514     -1.771695      1.153269
  C      -5.390919     -1.320286      1.711626
  C      -6.610452     -1.554978      1.075341
  C      -6.648130     -2.253528     -0.134282
  C      -5.456201     -2.700456     -0.707432
  C      -4.237685     -2.456372     -0.068601
  C      -8.388059     -6.930244      4.698110
  N      -7.687950     -5.808107      5.310012
  C      -6.823151     -4.928128      4.568282
  C      -7.519319     -4.291823      3.346006
  C      -8.572635     -3.301955      3.770496
  C      -9.938030     -3.601054      3.697949
  C     -10.897273     -2.677868      4.121175
  C     -10.503040     -1.437488      4.626839
  C      -9.143176     -1.123429      4.700470
  C      -8.189829     -2.049409      4.275176
  C      -2.425557     -6.917027      8.639041
  N      -2.544694     -5.498268      8.320928
  C      -1.969699     -4.985586      7.097374
  C      -0.425817     -5.001217      7.121995
  C       0.117119     -3.992948      8.099911
  C       0.386713     -4.339557      9.430026
  C       0.848581     -3.384042     10.336941
  C       1.044891     -2.063060      9.926844
  C       0.782116     -1.705178      8.602308
  C       0.322997     -2.665345      7.698471
  H      -0.188593     -3.266576      3.677994
  H       0.491805     -1.688186      4.151788
  H      -0.092260     -1.923332      2.498547
  H      -1.725407     -1.804998      4.954930
  H      -3.622069     -1.743626      3.822997
  H      -2.039361     -1.826767      1.198403
  H      -2.739274     -0.417000      1.987816
  H      -5.374306     -0.761810      2.651200
  H      -7.535587     -1.192930      1.526632
  H      -7.601500     -2.436244     -0.632500
  H      -5.472210     -3.230972     -1.661249
  H      -3.306833     -2.790035     -0.534084
  H      -9.169154     -7.272025      5.391562
  H      -8.893236     -6.605899      3.779741
  H      -7.754947     -7.801573      4.448463
  H      -7.267695     -6.065292      6.201377
  H      -6.582701     -4.104981      5.253311
  H      -6.742820     -3.779353      2.759273
  H      -7.960899     -5.058077      2.693680
  H     -10.255564     -4.567902      3.301003
  H     -11.957379     -2.928322      4.054120
  H     -11.251713     -0.714836      4.954841
  H      -8.826879     -0.149596      5.079178
  H      -7.128143     -1.787699      4.306667
  H      -1.369909     -7.221222      8.623382
  H      -2.990841     -7.588944      7.965179
  H      -2.795030     -7.080377      9.660750
  H      -3.518751     -5.203021      8.388889
  H      -2.265646     -3.929363      7.059153
  H      -0.072577     -4.755871      6.108668
  H      -0.052266     -6.007354      7.361221
  H       0.231392     -5.369424      9.758264
  H       1.057759     -3.672325     11.368573
  H       1.409222     -1.316999     10.634745
  H       0.944396     -0.678317      8.269676
  H       0.135154     -2.382916      6.658547
  N      -4.316856     -3.274277      5.696215
  N      -4.693395     -2.193929      6.347931
  H      -4.191832     -1.999090      7.218468
  H      -5.702655     -2.027782      6.391477
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.800421752694
  N      -2.909624     -3.604440      3.243476
  C      -2.314625     -4.331247      2.114679
  C      -1.969536     -5.747948      2.534873
  N      -3.091377     -6.310313      3.327130
  C      -4.246367     -6.697224      2.480502
  C      -5.504183     -6.677712      3.331997
  N      -5.479547     -5.489154      4.190944
  Mo     -3.783068     -4.627629      4.681127
  N      -2.515747     -5.592089      5.835996
  C      -1.863171     -6.820803      5.376584
  C      -2.661378     -7.408681      4.228054
  H      -1.791615     -7.567352      6.182148
  H      -0.826237     -6.606883      5.059281
  H      -3.570435     -7.886975      4.617501
  H      -2.082975     -8.166558      3.672854
  H      -6.380398     -6.660921      2.665438
  H      -5.588277     -7.596794      3.938133
  H      -4.338721     -5.946343      1.684292
  H      -4.073471     -7.681226      2.011798
  H      -1.392522     -3.842845      1.766934
  H      -3.008901     -4.332127      1.256343
  H      -1.083804     -5.729259      3.184216
  H      -1.747698     -6.389555      1.665083
  C      -0.289140     -2.160829      3.551559
  N      -1.589879     -1.633052      3.954551
  C      -2.766359     -2.121074      3.244761
  C      -2.867083     -1.501520      1.837556
  C      -4.183395     -1.776293      1.150487
  C      -5.389325     -1.325302      1.708037
  C      -6.608688     -1.563459      1.072752
  C      -6.645689     -2.265106     -0.135122
  C      -5.453237     -2.711462     -0.707619
  C      -4.234896     -2.463857     -0.069785
  C      -8.384104     -6.934074      4.690578
  N      -7.685552     -5.812455      5.305122
  C      -6.823132     -4.928686      4.565122
  C      -7.522223     -4.288912      3.346293
  C      -8.573388     -3.299507      3.776944
  C      -9.939072     -3.599238      3.712704
  C     -10.896098     -2.676794      4.142560
  C     -10.499335     -1.436555      4.646611
  C      -9.139176     -1.121862      4.711972
  C      -8.188072     -2.047131      4.280160
  C      -2.431943     -6.915315      8.642614
  N      -2.550484     -5.497314      8.321251
  C      -1.974506     -4.986176      7.097641
  C      -0.430625     -5.003359      7.122660
  C       0.113514     -3.994462      8.099174
  C       0.381706     -4.339305      9.430034
  C       0.845023     -3.383147     10.335531
  C       1.044192     -2.063264      9.923257
  C       0.782749     -1.707131      8.597988
  C       0.322176     -2.667943      7.695594
  H      -0.182609     -3.256514      3.680985
  H       0.491622     -1.674865      4.152362
  H      -0.090058     -1.915169      2.499073
  H      -1.726235     -1.798851      4.953629
  H      -3.621673     -1.742765      3.819233
  H      -2.037404     -1.829314      1.195673
  H      -2.738428     -0.417987      1.981690
  H      -5.373238     -0.764495      2.646221
  H      -7.534265     -1.201678      1.523376
  H      -7.598934     -2.450489     -0.632589
  H      -5.468680     -3.244320     -1.660136
  H      -3.303679     -2.797029     -0.534911
  H      -9.163819     -7.279482      5.383787
  H      -8.890790     -6.608064      3.773636
  H      -7.749469     -7.803362      4.437663
  H      -7.263736     -6.071556      6.195187
  H      -6.582928     -4.107570      5.252643
  H      -6.747097     -3.775588      2.758550
  H      -7.966456     -5.053166      2.693427
  H     -10.258617     -4.565982      3.317121
  H     -11.956491     -2.927686      4.081917
  H     -11.246336     -0.714515      4.979728
  H      -8.820969     -0.148138      5.089364
  H      -7.126341     -1.784994      4.305178
  H      -1.376587     -7.220442      8.626268
  H      -2.998638     -7.588544      7.971258
  H      -2.800220     -7.075833      9.665193
  H      -3.524265     -5.201203      8.388884
  H      -2.269432     -3.929682      7.058577
  H      -0.077047     -4.759902      6.108997
  H      -0.058320     -6.009627      7.363282
  H       0.224194     -5.368288      9.759994
  H       1.053162     -3.670065     11.367751
  H       1.409683     -1.316728     10.630057
  H       0.947207     -0.681160      8.263680
  H       0.135423     -2.386998      6.655074
  N      -4.319583     -3.272375      5.691899
  N      -4.699242     -2.191387      6.340746
  H      -4.200946     -1.994947      7.212783
  H      -5.708875     -2.026337      6.380650
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.800422925235
  N      -2.906580     -3.604191      3.244882
  C      -2.305362     -4.330240      2.118841
  C      -1.964355     -5.747843      2.539260
  N      -3.090138     -6.309261      3.326368
  C      -4.242927     -6.692695      2.475293
  C      -5.503088     -6.674540      3.323380
  N      -5.479228     -5.489009      4.186413
  Mo     -3.783601     -4.627774      4.680060
  N      -2.519829     -5.594065      5.837138
  C      -1.869418     -6.824520      5.379284
  C      -2.665344     -7.409459      4.227535
  H      -1.803012     -7.571796      6.184636
  H      -0.830764     -6.613550      5.065763
  H      -3.576583     -7.886271      4.613615
  H      -2.086764     -8.168006      3.673432
  H      -6.377582     -6.654506      2.654556
  H      -5.589815     -7.595534      3.926204
  H      -4.332377     -5.939440      1.680966
  H      -4.069716     -7.675532      2.004234
  H      -1.380379     -3.842443      1.777894
  H      -2.993977     -4.329052      1.255964
  H      -1.081339     -5.731186      3.192343
  H      -1.739735     -6.388926      1.669787
  C      -0.290120     -2.150206      3.555169
  N      -1.593809     -1.627486      3.955242
  C      -2.767330     -2.120401      3.244070
  C      -2.867736     -1.504140      1.835352
  C      -4.184008     -1.781044      1.149049
  C      -5.389720     -1.327106      1.704706
  C      -6.609184     -1.566983      1.070284
  C      -6.646530     -2.273452     -0.134770
  C      -5.454325     -2.722851     -0.705375
  C      -4.235852     -2.473391     -0.068492
  C      -8.382284     -6.937536      4.684049
  N      -7.684426     -5.816714      5.300827
  C      -6.823114     -4.930508      4.562471
  C      -7.523466     -4.287921      3.345855
  C      -8.571455     -3.296865      3.780476
  C      -9.937798     -3.594856      3.723067
  C     -10.891488     -2.670929      4.157181
  C     -10.490701     -1.430976      4.658745
  C      -9.129838     -1.117994      4.717336
  C      -8.182091     -2.044742      4.281312
  C      -2.431050     -6.917029      8.645195
  N      -2.552421     -5.499542      8.322592
  C      -1.978186     -4.987861      7.098462
  C      -0.434281     -5.003755      7.121852
  C       0.110473     -3.994445      8.097539
  C       0.381615     -4.339283      9.427795
  C       0.845840     -3.382864     10.332558
  C       1.043010     -2.062744      9.920091
  C       0.778578     -1.706603      8.595407
  C       0.317064     -2.667659      7.693778
  H      -0.178711     -3.245101      3.686938
  H       0.487569     -1.659601      4.156208
  H      -0.090555     -1.905653      2.502518
  H      -1.731322     -1.792867      4.954235
  H      -3.624816     -1.743547      3.816227
  H      -2.038078     -1.833503      1.194262
  H      -2.739447     -0.420228      1.976859
  H      -5.373303     -0.762661      2.640701
  H      -7.534573     -1.202888      1.519406
  H      -7.599858     -2.460259     -0.631549
  H      -5.470049     -3.259490     -1.655764
  H      -3.304797     -2.808559     -0.532522
  H      -9.162097     -7.284681      5.376286
  H      -8.888740     -6.610187      3.767449
  H      -7.747054     -7.805985      4.429732
  H      -7.262001     -6.077385      6.190144
  H      -6.583080     -4.110976      5.251864
  H      -6.748641     -3.775340      2.757076
  H      -7.970719     -5.050400      2.692984
  H     -10.260514     -4.561388      3.329569
  H     -11.952492     -2.920451      4.101836
  H     -11.235173     -0.707844      4.995139
  H      -8.808510     -0.144491      5.092653
  H      -7.119942     -1.783874      4.300612
  H      -1.375322     -7.220688      8.626711
  H      -2.998332     -7.591859      7.975950
  H      -2.796678     -7.076953      9.668843
  H      -3.526574     -5.204879      8.391047
  H      -2.274226     -3.931635      7.059698
  H      -0.082092     -4.760338      6.107677
  H      -0.061073     -6.009744      7.362270
  H       0.225616     -5.368486      9.757798
  H       1.056304     -3.669755     11.364312
  H       1.409268     -1.315993     10.626268
  H       0.941429     -0.680408      8.260992
  H       0.127988     -2.386795      6.653672
  N      -4.323550     -3.272643      5.689144
  N      -4.707387     -2.190713      6.334082
  H      -4.214245     -1.992924      7.208756
  H      -5.717512     -2.026863      6.368525
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661748-CVVm/orca E -5867.800423597687
  N      -2.906105     -3.604777      3.245656
  C      -2.302718     -4.330456      2.120551
  C      -1.962528     -5.748222      2.541080
  N      -3.089424     -6.309598      3.326551
  C      -4.241478     -6.692094      2.474044
  C      -5.502342     -6.674663      3.321128
  N      -5.478869     -5.490105      4.185428
  Mo     -3.783726     -4.628683      4.680202
  N      -2.520949     -5.595362      5.837971
  C      -1.870904     -6.826147      5.380497
  C      -2.666065     -7.410304      4.227775
  H      -1.805769     -7.573684      6.185698
  H      -0.831792     -6.615814      5.068073
  H      -3.577906     -7.886744      4.612859
  H      -2.087359     -8.169008      3.674019
  H      -6.376410     -6.653842      2.651755
  H      -5.589598     -7.596286      3.922918
  H      -4.330189     -5.937948      1.680473
  H      -4.067973     -7.674448      2.002084
  H      -1.377071     -3.842529      1.781552
  H      -2.989614     -4.329076      1.256322
  H      -1.080376     -5.731954      3.195339
  H      -1.736844     -6.389082      1.671714
  C      -0.291018     -2.147558      3.556607
  N      -1.595576     -1.626688      3.956290
  C      -2.768161     -2.120837      3.244538
  C      -2.868460     -1.504871      1.835630
  C      -4.185161     -1.781212      1.149900
  C      -5.390050     -1.324363      1.704989
  C      -6.610045     -1.563436      1.071296
  C      -6.648759     -2.272042     -0.132460
  C      -5.457394     -2.724345     -0.702514
  C      -4.238363     -2.475641     -0.066384
  C      -8.381628     -6.939233      4.681825
  N      -7.684346     -5.818381      5.299239
  C      -6.822937     -4.931832      4.561399
  C      -7.523140     -4.288827      3.344929
  C      -8.570099     -3.296873      3.780039
  C      -9.936702     -3.593799      3.723958
  C     -10.889247     -2.668944      4.158658
  C     -10.487035     -1.429164      4.659481
  C      -9.125871     -1.117238      4.716765
  C      -8.179291     -2.044890      4.280160
  C      -2.430786     -6.917054      8.647304
  N      -2.552687     -5.499852      8.323583
  C      -1.979041     -4.988703      7.098933
  C      -0.435129     -5.004427      7.121651
  C       0.110023     -3.994527      8.096491
  C       0.381998     -4.338657      9.426763
  C       0.846617     -3.381717     10.330770
  C       1.043352     -2.061782      9.917507
  C       0.778076     -1.706341      8.592800
  C       0.316165     -2.667914      7.691930
  H      -0.177941     -3.242236      3.688727
  H       0.485844     -1.655610      4.157623
  H      -0.091693     -1.903003      2.503911
  H      -1.733308     -1.792468      4.955184
  H      -3.626386     -1.744637      3.816021
  H      -2.039138     -1.834720      1.194347
  H      -2.739723     -0.421007      1.977024
  H      -5.372456     -0.758263      2.639966
  H      -7.534739     -1.197137      1.520022
  H      -7.602485     -2.458255     -0.628700
  H      -5.474192     -3.262567     -1.651991
  H      -3.307949     -2.812736     -0.530303
  H      -9.161750     -7.286766      5.373519
  H      -8.887636     -6.611777      3.765008
  H      -7.746010     -7.807436      4.427638
  H      -7.262016     -6.079295      6.188540
  H      -6.583127     -4.112583      5.251123
  H      -6.748135     -3.776864      2.755832
  H      -7.971259     -5.050930      2.692222
  H     -10.260560     -4.560222      3.331143
  H     -11.950500     -2.917638      4.104375
  H     -11.230644     -0.705347      4.996313
  H      -8.803447     -0.143855      5.091458
  H      -7.116906     -1.784854      4.298096
  H      -1.375037     -7.220574      8.628143
  H      -2.998561     -7.592571      7.979189
  H      -2.795471     -7.076124      9.671430
  H      -3.526865     -5.205337      8.392331
  H      -2.275279     -3.932535      7.059815
  H      -0.083441     -4.761639      6.107142
  H      -0.061791     -6.010262      7.362531
  H       0.226331     -5.367732      9.757324
  H       1.057728     -3.668038     11.362550
  H       1.409935     -1.314620     10.623080
  H       0.940567     -0.680280      8.257796
  H       0.126357     -2.387636      6.651807
  N      -4.325412     -3.273758      5.688571
  N      -4.710813     -2.191442      6.331999
  H      -4.220165     -1.993535      7.208054
  H      -5.721054     -2.027497      6.363650
