96
Coordinates from ORCA-job orca E -6476.951708290340
  N      -4.638728      3.599312      5.119316
  Mo     -3.956368      1.810935      4.680588
  N      -4.489662      0.931504      6.344889
  C      -3.605303      1.069143      7.487190
  C      -3.012992      2.484055      7.483944
  N      -2.475424      2.797070      6.148700
  C      -2.473082      4.246038      5.908935
  C      -3.915206      4.721017      5.657494
  C      -1.126465      2.236958      5.969538
  C      -1.085589      1.587778      4.573774
  N      -2.290432      0.795913      4.463017
  H      -3.910940      5.563334      4.947102
  H      -4.379133      5.081912      6.588582
  H      -1.879690      4.434100      5.009715
  H      -2.021671      4.783462      6.752270
  H      -0.174969      0.992414      4.457307
  H      -1.089594      2.368849      3.803603
  H      -0.955953      1.457155      6.715819
  H      -0.353354      3.002401      6.080389
  H      -4.142281      0.916261      8.431608
  H      -2.802646      0.317944      7.437638
  H      -3.823786      3.183326      7.700849
  H      -2.238340      2.589825      8.251754
  C      -5.729830      3.856586      4.244856
  C      -7.032482      4.272914      4.950313
  C      -7.604621      3.062088      5.692735
  O      -7.660695      1.955017      4.790409
  C      -8.730322      1.957469      3.944903
  N      -9.907345      2.273386      4.471678
  C     -10.944164      2.331325      3.652544
  N     -10.934481      2.168540      2.359383
  C      -9.740129      1.901460      1.787959
  C      -9.652144      1.807458      0.395308
  C      -8.403827      1.575502     -0.158853
  C      -7.299918      1.484801      0.672966
  N      -7.335207      1.592579      2.002165
  C      -8.558233      1.772770      2.559407
  C      -2.054322     -0.615237      4.663857
  C      -1.470180     -1.294011      3.394395
  C      -2.454967     -2.229664      2.677048
  O      -2.350508     -2.159232      1.252208
  C      -2.882678     -1.109158      0.648884
  N      -3.378880     -0.112517      1.346043
  C      -4.002499      0.872026      0.683960
  N      -4.163505      0.975400     -0.598441
  C      -3.610572     -0.003662     -1.367068
  C      -3.706351      0.031648     -2.772205
  C      -3.133450     -0.986335     -3.491225
  C      -2.477445     -2.023321     -2.804456
  N      -2.376001     -2.083149     -1.500971
  C      -2.926368     -1.095194     -0.783660
  C      -5.731400      0.276412      6.655216
  C      -5.664114     -1.270275      6.755426
  C      -6.832241     -1.916173      6.010252
  O      -6.609857     -1.787843      4.598719
  C      -7.569685     -1.270128      3.791615
  N      -8.710683     -0.843874      4.292466
  C      -9.667242     -0.547039      3.421556
  N      -9.671345     -0.769739      2.136726
  C      -8.486779     -1.136563      1.593890
  C      -8.374867     -1.373168      0.216522
  C      -7.155974     -1.821508     -0.273745
  C      -6.091165     -1.958127      0.598738
  N      -6.147529     -1.703858      1.904399
  C      -7.342187     -1.330689      2.393817
  H      -5.470165      4.621167      3.479906
  H      -5.904782      2.887218      3.748612
  H      -6.859558      5.088178      5.653289
  H      -7.754289      4.608279      4.199511
  H      -8.600308      3.263796      6.095829
  H      -6.926721      2.755329      6.492614
  H     -11.895600      2.568424      4.111638
  H     -10.542501      1.899169     -0.204987
  H      -8.270753      1.484256     -1.225362
  H      -6.319711      1.319980      0.252976
  H      -1.351068     -0.774876      5.494274
  H      -3.006427     -1.092097      4.923871
  H      -0.570143     -1.853502      3.643809
  H      -1.189837     -0.503215      2.695072
  H      -3.492417     -2.001647      2.953227
  H      -2.243621     -3.276845      2.900795
  H      -4.407299      1.656272      1.295793
  H      -4.218377      0.858976     -3.239208
  H      -3.176732     -0.998046     -4.568419
  H      -2.013666     -2.838443     -3.342159
  H      -6.440189      0.520001      5.861403
  H      -6.145452      0.660837      7.601218
  H      -4.734900     -1.625813      6.303016
  H      -5.688461     -1.601436      7.792073
  H      -7.785740     -1.448350      6.267561
  H      -6.883364     -2.989426      6.222958
  H     -10.592875     -0.198171      3.851901
  H      -9.235963     -1.246297     -0.420243
  H      -7.031491     -2.054486     -1.319444
  H      -5.129173     -2.306833      0.242688
  N      -5.288559      1.059993      3.197937
96
Coordinates from ORCA-job orca E -6477.005227548596
  N      -4.659554      3.656172      5.247570
  Mo     -3.981939      1.873802      4.738816
  N      -4.500834      0.929473      6.373793
  C      -3.600700      1.035752      7.512901
  C      -3.010686      2.453398      7.558997
  N      -2.482866      2.818109      6.228900
  C      -2.482267      4.277366      6.037691
  C      -3.924098      4.757745      5.816411
  C      -1.131308      2.266621      6.012210
  C      -1.107484      1.670813      4.590863
  N      -2.311727      0.868991      4.457357
  H      -3.928461      5.625186      5.134873
  H      -4.376182      5.087313      6.767474
  H      -1.896076      4.495235      5.138023
  H      -2.020450      4.787749      6.895602
  H      -0.193739      1.083979      4.438648
  H      -1.122303      2.484632      3.852430
  H      -0.947973      1.459173      6.728292
  H      -0.358035      3.033126      6.143499
  H      -4.129551      0.846636      8.457356
  H      -2.792925      0.289699      7.429747
  H      -3.821892      3.143872      7.808969
  H      -2.227801      2.532969      8.325662
  C      -5.772737      3.964408      4.397692
  C      -7.066229      4.374152      5.148483
  C      -7.648875      3.159579      5.868727
  O      -7.773449      2.095088      4.924963
  C      -8.900390      2.115732      4.157873
  N     -10.049975      2.341187      4.780852
  C     -11.157586      2.372691      4.037420
  N     -11.243644      2.262361      2.734146
  C     -10.076510      2.087869      2.068091
  C     -10.076997      2.030383      0.665900
  C      -8.859837      1.877135      0.023688
  C      -7.688557      1.835697      0.780826
  N      -7.649194      1.908324      2.105558
  C      -8.831949      2.001678      2.750647
  C      -2.056374     -0.549981      4.598236
  C      -1.449400     -1.221926      3.327707
  C      -2.378059     -2.191188      2.571538
  O      -2.218416     -2.158691      1.138939
  C      -2.756455     -1.194242      0.400495
  N      -3.383442     -0.170363      0.936757
  C      -4.002249      0.692013      0.103618
  N      -4.038061      0.646969     -1.201491
  C      -3.345260     -0.364805     -1.795745
  C      -3.298170     -0.487692     -3.200814
  C      -2.590353     -1.532982     -3.746252
  C      -1.942056     -2.442865     -2.887973
  N      -1.970791     -2.356230     -1.574935
  C      -2.655924     -1.335398     -1.027089
  C      -5.748095      0.255644      6.662702
  C      -5.699118     -1.300584      6.726288
  C      -6.869974     -1.943072      5.973618
  O      -6.646207     -1.816812      4.558802
  C      -7.582767     -1.296339      3.734805
  N      -8.732140     -0.840800      4.199574
  C      -9.664100     -0.516822      3.291975
  N      -9.626671     -0.728322      1.998239
  C      -8.427879     -1.126328      1.494467
  C      -8.264332     -1.338857      0.112911
  C      -7.042967     -1.813539     -0.337231
  C      -6.011153     -2.000732      0.578234
  N      -6.109764     -1.764217      1.884170
  C      -7.313895     -1.362619      2.337430
  H      -5.519260      4.756596      3.659375
  H      -5.969061      3.023268      3.864714
  H      -6.851972      5.162138      5.876896
  H      -7.804692      4.752639      4.431682
  H      -8.625208      3.357088      6.322327
  H      -6.941464      2.816245      6.629350
  H     -12.085948      2.535481      4.579583
  H     -11.014462      2.080750      0.128202
  H      -8.801225      1.804205     -1.052985
  H      -6.718579      1.735586      0.300014
  H      -1.347391     -0.714871      5.425471
  H      -3.002966     -1.043439      4.850859
  H      -0.544690     -1.767550      3.606260
  H      -1.163957     -0.426171      2.633944
  H      -3.435618     -2.006026      2.804184
  H      -2.127672     -3.226364      2.818748
  H      -4.534260      1.503420      0.579619
  H      -3.813686      0.247695     -3.806631
  H      -2.523324     -1.661759     -4.819120
  H      -1.374041     -3.276527     -3.289652
  H      -6.455562      0.529115      5.875887
  H      -6.159819      0.613973      7.622095
  H      -4.769986     -1.657593      6.269207
  H      -5.728502     -1.646376      7.762171
  H      -7.823989     -1.474806      6.236376
  H      -6.923133     -3.019506      6.178964
  H     -10.594942     -0.119265      3.691101
  H      -9.093244     -1.162677     -0.560483
  H      -6.882854     -2.028445     -1.386443
  H      -5.044481     -2.372145      0.249155
  N      -5.283101      1.182025      3.305116
96
Coordinates from ORCA-job orca E -6477.052074978717
  N      -4.645981      3.664047      5.248368
  Mo     -3.955789      1.873310      4.745319
  N      -4.487290      0.911017      6.369966
  C      -3.590437      1.028582      7.516685
  C      -3.013089      2.452267      7.583683
  N      -2.470915      2.829736      6.260021
  C      -2.474778      4.293062      6.069300
  C      -3.913923      4.765862      5.829575
  C      -1.108783      2.283265      6.050994
  C      -1.069129      1.693945      4.624982
  N      -2.270298      0.876684      4.471454
  H      -3.913414      5.635448      5.148547
  H      -4.377367      5.094216      6.778797
  H      -1.877184      4.513274      5.174862
  H      -2.022144      4.806182      6.934396
  H      -0.148143      1.112442      4.476410
  H      -1.079171      2.514715      3.890618
  H      -0.927122      1.472450      6.767115
  H      -0.339648      3.056743      6.195197
  H      -4.127702      0.827557      8.456292
  H      -2.770563      0.291688      7.437344
  H      -3.832929      3.136750      7.831046
  H      -2.236790      2.532485      8.361493
  C      -5.762522      3.994028      4.385978
  C      -7.068448      4.410756      5.124207
  C      -7.674158      3.198909      5.822991
  O      -7.794240      2.153927      4.849019
  C      -8.910374      2.149673      4.069763
  N     -10.082413      2.292152      4.671757
  C     -11.187154      2.260836      3.900502
  N     -11.251554      2.161544      2.587335
  C     -10.057642      2.069953      1.942681
  C     -10.019477      2.008019      0.535268
  C      -8.784405      1.923392     -0.078517
  C      -7.620787      1.959045      0.709827
  N      -7.620649      2.036739      2.030427
  C      -8.817358      2.057920      2.651977
  C      -2.018962     -0.546812      4.604763
  C      -1.411085     -1.229089      3.340459
  C      -2.360387     -2.189387      2.598650
  O      -2.215633     -2.178060      1.158291
  C      -2.750417     -1.207423      0.422959
  N      -3.346895     -0.170440      0.970436
  C      -3.969070      0.703624      0.142736
  N      -4.033880      0.655053     -1.171747
  C      -3.368198     -0.377627     -1.770456
  C      -3.350832     -0.509303     -3.178013
  C      -2.672473     -1.571865     -3.736389
  C      -2.020832     -2.494122     -2.888056
  N      -2.019620     -2.403412     -1.567075
  C      -2.678663     -1.361549     -1.009202
  C      -5.730296      0.214723      6.656727
  C      -5.646521     -1.343570      6.717493
  C      -6.804721     -2.021997      5.980250
  O      -6.606334     -1.883623      4.561588
  C      -7.583970     -1.385169      3.790659
  N      -8.731002     -0.984631      4.314625
  C      -9.718240     -0.651966      3.451785
  N      -9.717328     -0.798712      2.141054
  C      -8.517447     -1.137443      1.580030
  C      -8.388352     -1.260916      0.179414
  C      -7.169788     -1.666272     -0.335045
  C      -6.093647     -1.878819      0.541386
  N      -6.158455     -1.723355      1.859925
  C      -7.362385     -1.385521      2.375474
  H      -5.497001      4.789828      3.657045
  H      -5.968125      3.067150      3.841247
  H      -6.853101      5.194071      5.864276
  H      -7.796957      4.804447      4.401317
  H      -8.655444      3.387757      6.274419
  H      -6.972674      2.841520      6.585687
  H     -12.136411      2.356312      4.432257
  H     -10.950549      1.995091     -0.024723
  H      -8.699669      1.839602     -1.157440
  H      -6.629588      1.913858      0.251395
  H      -1.317294     -0.713771      5.440854
  H      -2.971133     -1.036350      4.849097
  H      -0.508969     -1.784684      3.623885
  H      -1.114227     -0.440267      2.639730
  H      -3.413602     -1.981315      2.838918
  H      -2.126310     -3.228371      2.854124
  H      -4.480567      1.530600      0.631946
  H      -3.867370      0.235986     -3.779014
  H      -2.630789     -1.705576     -4.815006
  H      -1.475702     -3.341939     -3.305557
  H      -6.446576      0.478559      5.872111
  H      -6.144455      0.567721      7.619396
  H      -4.708186     -1.673873      6.252404
  H      -5.660272     -1.694578      7.756660
  H      -7.770111     -1.580288      6.257107
  H      -6.825184     -3.101543      6.185065
  H     -10.647066     -0.277793      3.905231
  H      -9.246281     -1.059897     -0.459168
  H      -7.035712     -1.808388     -1.405083
  H      -5.121856     -2.195618      0.156908
  N      -5.167564      1.206827      3.382420
96
Coordinates from ORCA-job orca E -6477.089804031269
  N      -4.600789      3.684742      5.222314
  Mo     -3.936226      1.868117      4.739366
  N      -4.501642      0.920807      6.362997
  C      -3.607965      1.041214      7.517100
  C      -3.005503      2.455723      7.585657
  N      -2.439761      2.819511      6.265290
  C      -2.417862      4.283624      6.062121
  C      -3.847064      4.776272      5.803446
  C      -1.081123      2.247914      6.065562
  C      -1.042586      1.653952      4.640511
  N      -2.254372      0.845311      4.474943
  H      -3.826233      5.641490      5.115867
  H      -4.311615      5.120914      6.748535
  H      -1.806683      4.485098      5.170593
  H      -1.962439      4.797700      6.927719
  H      -0.127646      1.058530      4.496517
  H      -1.033637      2.475855      3.905244
  H      -0.916095      1.436947      6.787620
  H      -0.300701      3.012720      6.213714
  H      -4.158994      0.854421      8.453270
  H      -2.796228      0.291925      7.451795
  H      -3.816613      3.156970      7.820602
  H      -2.235640      2.526635      8.373646
  C      -5.714997      4.046552      4.352208
  C      -7.012327      4.496799      5.087581
  C      -7.653486      3.309377      5.799545
  O      -7.813033      2.244253      4.845042
  C      -8.929472      2.223431      4.081231
  N     -10.101679      2.371627      4.678289
  C     -11.211991      2.298537      3.903024
  N     -11.278592      2.151235      2.590079
  C     -10.077344      2.050916      1.950864
  C     -10.027875      1.926042      0.543884
  C      -8.792633      1.825336     -0.061350
  C      -7.623914      1.909988      0.730898
  N      -7.633999      2.045945      2.044696
  C      -8.834849      2.081736      2.661063
  C      -2.029917     -0.582881      4.606573
  C      -1.429312     -1.262319      3.339905
  C      -2.407943     -2.192762      2.602568
  O      -2.272360     -2.173696      1.158353
  C      -2.807106     -1.169312      0.469684
  N      -3.374035     -0.149726      1.079531
  C      -4.008240      0.769262      0.307669
  N      -4.111325      0.781048     -1.011409
  C      -3.472772     -0.237911     -1.668333
  C      -3.495466     -0.309275     -3.081311
  C      -2.847613     -1.355901     -3.706072
  C      -2.184375     -2.325525     -2.918308
  N      -2.143316     -2.295923     -1.590833
  C      -2.774250     -1.266947     -0.970652
  C      -5.761531      0.244047      6.633797
  C      -5.706120     -1.313771      6.726869
  C      -6.856432     -2.000627      5.989391
  O      -6.626635     -1.925899      4.565767
  C      -7.565477     -1.449014      3.744841
  N      -8.718648     -0.983462      4.200234
  C      -9.667582     -0.666468      3.277871
  N      -9.620957     -0.878868      1.973881
  C      -8.409092     -1.289709      1.482350
  C      -8.225842     -1.485710      0.092902
  C      -7.005644     -1.955075     -0.350760
  C      -5.967368     -2.164860      0.582816
  N      -6.080098     -1.943524      1.886120
  C      -7.292129     -1.537087      2.335879
  H      -5.428770      4.833653      3.623453
  H      -5.949367      3.131938      3.806031
  H      -6.776107      5.279351      5.826551
  H      -7.729015      4.908850      4.360579
  H      -8.627767      3.528251      6.256327
  H      -6.956961      2.940820      6.563699
  H     -12.164158      2.400008      4.433665
  H     -10.959520      1.875874     -0.018758
  H      -8.706594      1.688112     -1.137926
  H      -6.627532      1.852925      0.276052
  H      -1.338327     -0.764881      5.449922
  H      -2.992045     -1.058318      4.842913
  H      -0.534701     -1.838053      3.616492
  H      -1.115528     -0.473570      2.643812
  H      -3.453933     -1.957583      2.852850
  H      -2.200342     -3.240676      2.849052
  H      -4.500307      1.580184      0.852418
  H      -4.019380      0.469975     -3.635992
  H      -2.838499     -1.442232     -4.793223
  H      -1.663532     -3.161535     -3.394044
  H      -6.458814      0.512722      5.831477
  H      -6.186694      0.619493      7.584213
  H      -4.761702     -1.671850      6.291352
  H      -5.747136     -1.636320      7.777481
  H      -7.822290     -1.538223      6.232732
  H      -6.894556     -3.073105      6.230886
  H     -10.597081     -0.224171      3.672209
  H      -9.050728     -1.280777     -0.591383
  H      -6.832899     -2.151430     -1.409480
  H      -4.991642     -2.533080      0.250627
  N      -5.066826      1.247390      3.471111
96
Coordinates from ORCA-job orca E -6477.111018582194
  N      -4.605746      3.658305      5.179351
  Mo     -3.926642      1.826881      4.729985
  N      -4.499432      0.888049      6.359765
  C      -3.609139      1.034492      7.515049
  C      -3.013703      2.452936      7.580665
  N      -2.433491      2.812723      6.266280
  C      -2.420983      4.274022      6.043361
  C      -3.852333      4.754612      5.759105
  C      -1.070377      2.244863      6.077662
  C      -1.022242      1.643918      4.656531
  N      -2.222162      0.817620      4.477475
  H      -3.826221      5.612689      5.062464
  H      -4.327139      5.110326      6.695755
  H      -1.800325      4.465170      5.155738
  H      -1.975971      4.803814      6.905693
  H      -0.101410      1.055245      4.517755
  H      -1.011620      2.464571      3.919433
  H      -0.905334      1.440562      6.807655
  H      -0.295737      3.016515      6.227430
  H      -4.166985      0.852445      8.448794
  H      -2.790710      0.291311      7.464410
  H      -3.830063      3.153170      7.801589
  H      -2.252894      2.532505      8.377401
  C      -5.718880      4.035672      4.303348
  C      -7.014056      4.494858      5.027148
  C      -7.680665      3.314329      5.726769
  O      -7.854245      2.261321      4.754067
  C      -8.965241      2.252874      3.997580
  N     -10.145491      2.367144      4.584057
  C     -11.243671      2.281043      3.790382
  N     -11.292421      2.151794      2.475165
  C     -10.079503      2.085876      1.850582
  C     -10.004537      1.967869      0.442520
  C      -8.762278      1.890278     -0.147959
  C      -7.602338      1.993289      0.660104
  N      -7.635770      2.122034      1.974930
  C      -8.848730      2.133021      2.574150
  C      -1.981341     -0.607327      4.608542
  C      -1.366408     -1.273903      3.342496
  C      -2.337983     -2.218232      2.615125
  O      -2.210930     -2.206570      1.166800
  C      -2.790909     -1.206064      0.506932
  N      -3.381299     -0.224583      1.156641
  C      -4.066119      0.689847      0.426576
  N      -4.201574      0.735402     -0.888495
  C      -3.539782     -0.243399     -1.583873
  C      -3.593507     -0.277734     -2.996742
  C      -2.924045     -1.282201     -3.664678
  C      -2.207962     -2.247825     -2.920403
  N      -2.134549     -2.255250     -1.594616
  C      -2.787178     -1.266503     -0.934498
  C      -5.750524      0.203665      6.633670
  C      -5.667906     -1.347584      6.746678
  C      -6.812142     -2.050837      6.027965
  O      -6.594910     -1.976821      4.599931
  C      -7.550453     -1.500324      3.804700
  N      -8.692541     -1.042138      4.288702
  C      -9.655163     -0.703002      3.390781
  N      -9.629836     -0.872515      2.082359
  C      -8.428033     -1.275855      1.563048
  C      -8.262699     -1.417419      0.164733
  C      -7.051649     -1.869652     -0.314508
  C      -6.000215     -2.122012      0.596823
  N      -6.096698     -1.952463      1.907370
  C      -7.300586     -1.557846      2.388058
  H      -5.421068      4.819742      3.577752
  H      -5.969814      3.131478      3.750032
  H      -6.776013      5.272021      5.771938
  H      -7.717993      4.920192      4.294812
  H      -8.654320      3.547768      6.178990
  H      -7.000298      2.918286      6.492441
  H     -12.203862      2.352531      4.310670
  H     -10.928793      1.900887     -0.131523
  H      -8.661901      1.752609     -1.224616
  H      -6.600522      1.954691      0.214917
  H      -1.295327     -0.778350      5.459598
  H      -2.936504     -1.098521      4.841279
  H      -0.462296     -1.837426      3.616142
  H      -1.061383     -0.480283      2.647943
  H      -3.385305     -1.996906      2.868736
  H      -2.115495     -3.262507      2.865643
  H      -4.579508      1.461832      1.008971
  H      -4.158799      0.496245     -3.517784
  H      -2.938064     -1.339296     -4.753954
  H      -1.670495     -3.049890     -3.434635
  H      -6.451383      0.456737      5.828188
  H      -6.179542      0.588950      7.578594
  H      -4.718525     -1.695325      6.312354
  H      -5.698580     -1.661628      7.800899
  H      -7.780659     -1.596390      6.276035
  H      -6.838928     -3.122360      6.274764
  H     -10.568548     -0.255945      3.811564
  H      -9.095330     -1.174891     -0.497743
  H      -6.891223     -2.020250     -1.382883
  H      -5.030591     -2.475736      0.233330
  N      -4.971449      1.222748      3.551145
96
Coordinates from ORCA-job orca E -6477.120734625018
  N      -4.558370      3.671918      5.113445
  Mo     -3.921077      1.802147      4.719672
  N      -4.538289      0.897052      6.355681
  C      -3.661745      1.051671      7.519915
  C      -3.027877      2.453643      7.579418
  N      -2.405584      2.785287      6.278285
  C      -2.361124      4.239474      6.027686
  C      -3.776984      4.748096      5.699414
  C      -1.058679      2.176171      6.112564
  C      -1.009227      1.571145      4.695461
  N      -2.218978      0.766745      4.486740
  H      -3.710455      5.596900      4.994069
  H      -4.261388      5.132844      6.619719
  H      -1.716678      4.397356      5.150601
  H      -1.920742      4.778713      6.886856
  H      -0.099512      0.962957      4.565477
  H      -0.963317      2.392544      3.960300
  H      -0.927310      1.373634      6.851420
  H      -0.265377      2.927380      6.271330
  H      -4.240174      0.897416      8.446470
  H      -2.860296      0.289100      7.498853
  H      -3.827615      3.181148      7.771660
  H      -2.285529      2.520680      8.394860
  C      -5.651009      4.099812      4.232058
  C      -6.924038      4.604999      4.948503
  C      -7.627086      3.446740      5.651712
  O      -7.818968      2.377899      4.693739
  C      -8.929396      2.348402      3.945615
  N     -10.114077      2.441164      4.526425
  C     -11.201306      2.279129      3.733890
  N     -11.239084      2.090763      2.428077
  C     -10.022914      2.041613      1.809244
  C      -9.937218      1.837287      0.412311
  C      -8.691981      1.757559     -0.169919
  C      -7.539139      1.944179      0.630676
  N      -7.579886      2.153307      1.937271
  C      -8.799558      2.168653      2.529097
  C      -2.010635     -0.663822      4.598283
  C      -1.409702     -1.315575      3.319273
  C      -2.421062     -2.210512      2.587489
  O      -2.308991     -2.168089      1.137289
  C      -2.885087     -1.125637      0.539810
  N      -3.436091     -0.170065      1.258973
  C      -4.122126      0.795419      0.605721
  N      -4.296560      0.918714     -0.697054
  C      -3.676485     -0.032920     -1.464830
  C      -3.774241      0.013519     -2.874541
  C      -3.147425     -0.963897     -3.617488
  C      -2.429610     -1.982811     -2.951573
  N      -2.315313     -2.067657     -1.633551
  C      -2.926045     -1.106469     -0.900600
  C      -5.802256      0.239605      6.617254
  C      -5.726849     -1.302385      6.794664
  C      -6.860082     -2.035127      6.095028
  O      -6.610138     -2.042104      4.668028
  C      -7.542040     -1.610788      3.818333
  N      -8.691857     -1.110177      4.234692
  C      -9.613134     -0.805042      3.287162
  N      -9.538329     -1.025222      1.990602
  C      -8.328697     -1.478631      1.539470
  C      -8.106297     -1.669164      0.155659
  C      -6.882708     -2.152371     -0.257724
  C      -5.878114     -2.397167      0.705303
  N      -6.030778     -2.187963      2.004088
  C      -7.243813     -1.751285      2.417556
  H      -5.315473      4.870483      3.509649
  H      -5.945059      3.214156      3.669093
  H      -6.671707      5.376665      5.693978
  H      -7.604942      5.053922      4.208610
  H      -8.593910      3.713733      6.100040
  H      -6.965430      3.029950      6.422522
  H     -12.165249      2.332606      4.248306
  H     -10.857296      1.702824     -0.156499
  H      -8.583062      1.546338     -1.234175
  H      -6.539979      1.902312      0.184968
  H      -1.340293     -0.866798      5.455181
  H      -2.978016     -1.137994      4.816544
  H      -0.519086     -1.909149      3.572580
  H      -1.084577     -0.515249      2.641939
  H      -3.455398     -1.954416      2.857289
  H      -2.237934     -3.268261      2.812820
  H      -4.603968      1.536412      1.250572
  H      -4.339182      0.825672     -3.333518
  H      -3.196216     -0.960280     -4.706828
  H      -1.926430     -2.763754     -3.528354
  H      -6.483497      0.474906      5.789042
  H      -6.247531      0.663578      7.537936
  H      -4.768952     -1.671491      6.398542
  H      -5.775409     -1.569298      7.861113
  H      -7.833276     -1.569644      6.298773
  H      -6.894221     -3.092026      6.396766
  H     -10.521991     -0.303574      3.648275
  H      -8.903280     -1.423047     -0.547711
  H      -6.675203     -2.331687     -1.313057
  H      -4.897924     -2.770935      0.392780
  N      -4.956997      1.206157      3.552821
96
Coordinates from ORCA-job orca E -6477.128602528119
  N      -4.600182      3.661743      5.115147
  Mo     -3.960572      1.776041      4.745246
  N      -4.561603      0.867328      6.388084
  C      -3.677081      1.036545      7.543849
  C      -3.044179      2.438773      7.605320
  N      -2.414464      2.781535      6.311986
  C      -2.389570      4.231903      6.051327
  C      -3.809089      4.729282      5.710925
  C      -1.071005      2.174322      6.132387
  C      -1.030577      1.591082      4.709963
  N      -2.228598      0.775402      4.480107
  H      -3.737840      5.580688      5.008672
  H      -4.297300      5.117084      6.628622
  H      -1.742633      4.387317      5.175260
  H      -1.954486      4.784893      6.905351
  H      -0.116082      0.992931      4.560620
  H      -0.986632      2.426449      3.989597
  H      -0.935546      1.366496      6.865381
  H      -0.277677      2.925622      6.296770
  H      -4.251676      0.881207      8.473498
  H      -2.872008      0.277258      7.524394
  H      -3.843644      3.167940      7.795197
  H      -2.307449      2.501899      8.427262
  C      -5.697077      4.130615      4.258659
  C      -6.949452      4.628930      5.002778
  C      -7.663105      3.461107      5.683820
  O      -7.883082      2.408930      4.706261
  C      -8.999395      2.391871      3.973215
  N     -10.183942      2.475189      4.555818
  C     -11.268804      2.315931      3.758604
  N     -11.303091      2.137302      2.451686
  C     -10.085069      2.098056      1.833269
  C      -9.994526      1.904653      0.434530
  C      -8.748563      1.835547     -0.146366
  C      -7.596726      2.010785      0.658692
  N      -7.638848      2.208170      1.968396
  C      -8.864138      2.221692      2.554276
  C      -2.003931     -0.655698      4.550386
  C      -1.392498     -1.289705      3.264364
  C      -2.395034     -2.187691      2.524551
  O      -2.257486     -2.165197      1.070176
  C      -2.824841     -1.140194      0.428759
  N      -3.389001     -0.159314      1.101950
  C      -4.056155      0.786138      0.402145
  N      -4.202820      0.867070     -0.907191
  C      -3.570992     -0.113277     -1.626940
  C      -3.639264     -0.115390     -3.039678
  C      -3.000948     -1.119345     -3.735572
  C      -2.300243     -2.116436     -3.020210
  N      -2.213224     -2.156589     -1.698351
  C      -2.835983     -1.169348     -1.011816
  C      -5.817504      0.202122      6.651509
  C      -5.715617     -1.332634      6.837896
  C      -6.845102     -2.074827      6.151695
  O      -6.602155     -2.072412      4.720362
  C      -7.538221     -1.629182      3.880791
  N      -8.678837     -1.117559      4.307469
  C      -9.596469     -0.781183      3.368092
  N      -9.524059     -0.966894      2.066468
  C      -8.324484     -1.438368      1.606487
  C      -8.103726     -1.599107      0.218407
  C      -6.883640     -2.079432     -0.208562
  C      -5.883918     -2.367615      0.748029
  N      -6.040548     -2.202742      2.052797
  C      -7.246068     -1.755596      2.476196
  H      -5.355919      4.910566      3.549886
  H      -6.023331      3.271298      3.670544
  H      -6.689763      5.379137      5.768024
  H      -7.626655      5.108073      4.278161
  H      -8.619568      3.737885      6.149100
  H      -7.007615      3.004888      6.437658
  H     -12.234098      2.356638      4.272932
  H     -10.914568      1.775868     -0.136949
  H      -8.636001      1.638862     -1.214251
  H      -6.600976      1.973012      0.206834
  H      -1.338082     -0.869650      5.408724
  H      -2.966704     -1.143255      4.761881
  H      -0.500351     -1.880607      3.520726
  H      -1.062784     -0.484348      2.594807
  H      -3.431721     -1.929968      2.779227
  H      -2.216689     -3.245050      2.757961
  H      -4.548503      1.546671      1.015979
  H      -4.192481      0.681887     -3.538335
  H      -3.027501     -1.154154     -4.825552
  H      -1.788787     -2.917568     -3.562074
  H      -6.502072      0.428837      5.822592
  H      -6.267452      0.629900      7.569045
  H      -4.753883     -1.690029      6.439508
  H      -5.750667     -1.597167      7.906367
  H      -7.822117     -1.620193      6.361533
  H      -6.867867     -3.133390      6.449387
  H     -10.494572     -0.272632      3.742287
  H      -8.899100     -1.322591     -0.475869
  H      -6.673119     -2.225148     -1.268896
  H      -4.905211     -2.736208      0.422487
  N      -5.001311      1.166336      3.603372
96
Coordinates from ORCA-job orca E -6477.134995122470
  N      -4.583184      3.628269      5.061951
  Mo     -3.939241      1.726055      4.759695
  N      -4.560218      0.838551      6.406182
  C      -3.698451      1.032430      7.573626
  C      -3.069216      2.435490      7.628535
  N      -2.404496      2.768749      6.351906
  C      -2.389677      4.210319      6.062115
  C      -3.799686      4.694696      5.673166
  C      -1.061651      2.160343      6.195958
  C      -0.994492      1.582787      4.774477
  N      -2.178190      0.759547      4.515575
  H      -3.704821      5.540076      4.966118
  H      -4.313865      5.096271      6.570771
  H      -1.720704      4.352135      5.200270
  H      -1.980189      4.787977      6.912842
  H      -0.072812      0.992112      4.634997
  H      -0.937781      2.421638      4.058605
  H      -0.940698      1.355207      6.934676
  H      -0.270712      2.911275      6.374780
  H      -4.289915      0.890354      8.495365
  H      -2.891142      0.274883      7.584661
  H      -3.871906      3.168881      7.787610
  H      -2.357551      2.506413      8.472253
  C      -5.661156      4.121051      4.199876
  C      -6.909922      4.627978      4.942651
  C      -7.650699      3.470812      5.612091
  O      -7.896517      2.432844      4.624338
  C      -9.024877      2.438369      3.908599
  N     -10.200718      2.529616      4.507426
  C     -11.297688      2.382085      3.722883
  N     -11.349536      2.203477      2.416395
  C     -10.139890      2.156506      1.780977
  C     -10.068794      1.960616      0.381193
  C      -8.830017      1.883328     -0.214266
  C      -7.667681      2.046279      0.577832
  N      -7.690547      2.243973      1.887531
  C      -8.909229      2.270628      2.486183
  C      -1.938272     -0.669918      4.564193
  C      -1.331638     -1.276692      3.264749
  C      -2.334277     -2.180071      2.533702
  O      -2.228596     -2.134804      1.075676
  C      -2.863681     -1.130700      0.463816
  N      -3.473490     -0.197157      1.165336
  C      -4.212840      0.717202      0.495933
  N      -4.391669      0.810117     -0.808622
  C      -3.718334     -0.119242     -1.557567
  C      -3.819309     -0.104514     -2.968908
  C      -3.139528     -1.058441     -3.695563
  C      -2.364735     -2.023223     -3.012295
  N      -2.244850     -2.077597     -1.693402
  C      -2.907943     -1.139020     -0.976338
  C      -5.817573      0.169441      6.647366
  C      -5.708317     -1.359011      6.864810
  C      -6.825357     -2.108349      6.167948
  O      -6.551172     -2.123381      4.740473
  C      -7.464621     -1.662634      3.885267
  N      -8.589016     -1.106749      4.298559
  C      -9.481202     -0.731550      3.349385
  N      -9.396834     -0.907992      2.046850
  C      -8.214656     -1.434978      1.600856
  C      -7.982679     -1.596132      0.214484
  C      -6.777290     -2.120884     -0.200905
  C      -5.805908     -2.463977      0.766270
  N      -5.974994     -2.309472      2.071817
  C      -7.163740     -1.808724      2.483006
  H      -5.298071      4.899608      3.500516
  H      -6.000877      3.275365      3.593622
  H      -6.650528      5.368530      5.717255
  H      -7.573622      5.125225      4.217468
  H      -8.600959      3.770537      6.076172
  H      -7.013271      2.986632      6.363655
  H     -12.256043      2.426149      4.250461
  H     -10.997339      1.840404     -0.178535
  H      -8.729843      1.687772     -1.283446
  H      -6.679212      2.000135      0.109639
  H      -1.270141     -0.888881      5.419546
  H      -2.893853     -1.173162      4.773924
  H      -0.426584     -1.857110      3.498964
  H      -1.023176     -0.456396      2.603101
  H      -3.369747     -1.941893      2.810546
  H      -2.136556     -3.237726      2.749468
  H      -4.740550      1.433256      1.134552
  H      -4.431033      0.665226     -3.441994
  H      -3.189908     -1.079397     -4.785138
  H      -1.820687     -2.784344     -3.579976
  H      -6.479827      0.376614      5.795759
  H      -6.297290      0.614973      7.541887
  H      -4.736689     -1.719359      6.494250
  H      -5.761078     -1.607358      7.936904
  H      -7.804986     -1.646817      6.348989
  H      -6.861574     -3.163496      6.476647
  H     -10.364898     -0.194753      3.716701
  H      -8.756870     -1.279293     -0.486023
  H      -6.556116     -2.263020     -1.259717
  H      -4.840896     -2.870253      0.447500
  N      -4.975330      1.079274      3.606471
96
Coordinates from ORCA-job orca E -6477.140376759167
  N      -4.567059      3.613295      5.019163
  Mo     -3.943570      1.693070      4.781995
  N      -4.577139      0.832448      6.435914
  C      -3.727773      1.040257      7.608630
  C      -3.091024      2.438485      7.651732
  N      -2.400668      2.755009      6.386156
  C      -2.384004      4.187534      6.067418
  C      -3.780468      4.671785      5.643385
  C      -1.065467      2.132895      6.242478
  C      -0.985962      1.564358      4.819125
  N      -2.167023      0.747490      4.539818
  H      -3.659731      5.511909      4.933627
  H      -4.311611      5.088426      6.524305
  H      -1.698836      4.311555      5.215329
  H      -1.988816      4.786048      6.911064
  H      -0.063973      0.972675      4.681723
  H      -0.914860      2.408443      4.110282
  H      -0.961732      1.326510      6.982704
  H      -0.267713      2.874683      6.431969
  H      -4.328740      0.915573      8.527258
  H      -2.924867      0.278065      7.641617
  H      -3.888857      3.182216      7.787445
  H      -2.397258      2.511519      8.510911
  C      -5.628567      4.133841      4.158087
  C      -6.869101      4.651588      4.909174
  C      -7.616483      3.499643      5.572263
  O      -7.858164      2.469893      4.576178
  C      -8.993470      2.474545      3.868716
  N     -10.161306      2.567787      4.481137
  C     -11.269514      2.403860      3.712547
  N     -11.338716      2.202780      2.409612
  C     -10.137577      2.154438      1.757481
  C     -10.085447      1.934860      0.359905
  C      -8.854047      1.855612     -0.249842
  C      -7.682143      2.033369      0.526088
  N      -7.688467      2.251929      1.831549
  C      -8.897705      2.287697      2.444828
  C      -1.928179     -0.684152      4.555985
  C      -1.335036     -1.267655      3.239679
  C      -2.344831     -2.156519      2.501886
  O      -2.247182     -2.091394      1.042524
  C      -2.894113     -1.086027      0.444901
  N      -3.499008     -0.158442      1.158370
  C      -4.247964      0.759243      0.501606
  N      -4.438357      0.859966     -0.802372
  C      -3.770513     -0.063847     -1.563272
  C      -3.885446     -0.041394     -2.973999
  C      -3.211363     -0.990213     -3.713629
  C      -2.427643     -1.958084     -3.043710
  N      -2.294623     -2.019519     -1.725369
  C      -2.952571     -1.085697     -0.995276
  C      -5.841097      0.166308      6.665651
  C      -5.735992     -1.359305      6.911542
  C      -6.847054     -2.123000      6.215848
  O      -6.557440     -2.160691      4.790089
  C      -7.456842     -1.705876      3.916724
  N      -8.584761     -1.138934      4.306807
  C      -9.457236     -0.757455      3.338506
  N      -9.345261     -0.930070      2.036232
  C      -8.161730     -1.476317      1.615019
  C      -7.903623     -1.640147      0.233008
  C      -6.695382     -2.175776     -0.157973
  C      -5.750406     -2.537455      0.829642
  N      -5.946630     -2.389419      2.132530
  C      -7.135213     -1.868823      2.519814
  H      -5.246658      4.908733      3.464823
  H      -5.986130      3.302471      3.538355
  H      -6.606393      5.385849      5.688987
  H      -7.530422      5.159944      4.188948
  H      -8.566928      3.801421      6.034773
  H      -6.983868      3.008970      6.323435
  H     -12.220754      2.449305      4.253335
  H     -11.021381      1.802472     -0.185144
  H      -8.764909      1.646212     -1.316913
  H      -6.699267      1.982321      0.043990
  H      -1.256925     -0.921480      5.403864
  H      -2.882448     -1.191377      4.764240
  H      -0.427947     -1.852897      3.453849
  H      -1.031947     -0.434727      2.591136
  H      -3.377864     -1.916687      2.785878
  H      -2.152278     -3.218325      2.701737
  H      -4.771324      1.470055      1.150588
  H      -4.503801      0.729882     -3.436501
  H      -3.272950     -1.005456     -4.803052
  H      -1.888442     -2.714824     -3.622501
  H      -6.485494      0.358780      5.797768
  H      -6.339543      0.630284      7.540906
  H      -4.760102     -1.726013      6.558626
  H      -5.796953     -1.589120      7.987744
  H      -7.829092     -1.659421      6.377284
  H      -6.887194     -3.173909      6.538342
  H     -10.351467     -0.223794      3.690154
  H      -8.660814     -1.313449     -0.481965
  H      -6.451122     -2.314770     -1.212459
  H      -4.783153     -2.951387      0.528193
  N      -4.977018      1.025558      3.644952
96
Coordinates from ORCA-job orca E -6477.145035838011
  N      -4.549081      3.590274      4.974675
  Mo     -3.945064      1.660223      4.802839
  N      -4.587014      0.824730      6.463419
  C      -3.753251      1.043991      7.643851
  C      -3.114642      2.439387      7.676720
  N      -2.402737      2.739829      6.421387
  C      -2.384818      4.163493      6.075528
  C      -3.768590      4.644139      5.617340
  C      -1.073784      2.108305      6.291004
  C      -0.977328      1.551412      4.864463
  N      -2.155773      0.741156      4.563962
  H      -3.625375      5.481344      4.908191
  H      -4.321245      5.069703      6.480504
  H      -1.683459      4.273560      5.234686
  H      -2.006001      4.781881      6.912881
  H      -0.054245      0.960385      4.732500
  H      -0.893216      2.401208      4.163883
  H      -0.987237      1.297760      7.028680
  H      -0.270710      2.841300      6.494758
  H      -4.363363      0.932470      8.558239
  H      -2.952768      0.280255      7.696957
  H      -3.910595      3.188864      7.790965
  H      -2.438201      2.518272      8.549840
  C      -5.595231      4.129377      4.109570
  C      -6.830473      4.654385      4.864835
  C      -7.588790      3.505185      5.520292
  O      -7.841202      2.486905      4.515797
  C      -8.986940      2.495838      3.825342
  N     -10.145424      2.598286      4.453035
  C     -11.265078      2.436491      3.699835
  N     -11.352322      2.226371      2.399356
  C     -10.160149      2.171247      1.730884
  C     -10.127491      1.946101      0.333597
  C      -8.903734      1.862896     -0.291909
  C      -7.721136      2.037120      0.468716
  N      -7.710636      2.259048      1.773419
  C      -8.911253      2.303823      2.401606
  C      -1.915363     -0.691283      4.549081
  C      -1.328774     -1.246260      3.218285
  C      -2.334130     -2.133336      2.474605
  O      -2.237092     -2.052571      1.016754
  C      -2.911104     -1.060402      0.429796
  N      -3.532621     -0.151815      1.152801
  C      -4.307508      0.751844      0.505914
  N      -4.506815      0.855661     -0.796638
  C      -3.823327     -0.048194     -1.567356
  C      -3.948516     -0.020949     -2.976838
  C      -3.259251     -0.951096     -3.725855
  C      -2.450080     -1.905149     -3.066156
  N      -2.306608     -1.970133     -1.749192
  C      -2.979554     -1.054379     -1.009885
  C      -5.852529      0.155023      6.683253
  C      -5.742949     -1.366251      6.951242
  C      -6.845138     -2.144936      6.256601
  O      -6.546234     -2.196590      4.832636
  C      -7.435636     -1.738546      3.950772
  N      -8.560616     -1.159847      4.331397
  C      -9.416949     -0.760870      3.355014
  N      -9.287162     -0.916425      2.052575
  C      -8.108741     -1.481094      1.642090
  C      -7.835101     -1.634003      0.262116
  C      -6.630651     -2.185217     -0.118217
  C      -5.708408     -2.579260      0.878588
  N      -5.921556     -2.446960      2.180285
  C      -7.103761     -1.904887      2.557023
  H      -5.197489      4.903151      3.424635
  H      -5.960458      3.310049      3.478574
  H      -6.564169      5.382468      5.649129
  H      -7.487559      5.173815      4.148351
  H      -8.535055      3.814332      5.985660
  H      -6.960659      3.002718      6.267684
  H     -12.208314      2.489493      4.253039
  H     -11.070877      1.816614     -0.198667
  H      -8.827521      1.653021     -1.359754
  H      -6.744653      1.980340     -0.025731
  H      -1.239653     -0.943971      5.388410
  H      -2.865837     -1.206783      4.755122
  H      -0.414924     -1.826600      3.415504
  H      -1.038072     -0.399829      2.581351
  H      -3.368172     -1.901908      2.762009
  H      -2.136038     -3.195950      2.663485
  H      -4.845073      1.445772      1.160785
  H      -4.587122      0.738541     -3.430915
  H      -3.328321     -0.962667     -4.814707
  H      -1.898937     -2.647024     -3.652322
  H      -6.481521      0.329960      5.800987
  H      -6.369111      0.630419      7.541155
  H      -4.762946     -1.732834      6.609503
  H      -5.808337     -1.582295      8.029771
  H      -7.830220     -1.683715      6.404471
  H      -6.882434     -3.192517      6.588738
  H     -10.312460     -0.226894      3.701241
  H      -8.577322     -1.286488     -0.458583
  H      -6.372296     -2.313657     -1.170527
  H      -4.744031     -3.005688      0.585144
  N      -4.973830      0.969052      3.680032
96
Coordinates from ORCA-job orca E -6477.149229355437
  N      -4.527325      3.571111      4.935913
  Mo     -3.948592      1.636112      4.825135
  N      -4.597422      0.823814      6.492155
  C      -3.779437      1.049274      7.681864
  C      -3.137606      2.441737      7.707075
  N      -2.408531      2.725724      6.459859
  C      -2.385270      4.141637      6.089470
  C      -3.756442      4.620712      5.599689
  C      -1.086563      2.083458      6.340892
  C      -0.974038      1.540315      4.909908
  N      -2.152759      0.740377      4.587106
  H      -3.592885      5.456906      4.893615
  H      -4.330635      5.051147      6.445953
  H      -1.668592      4.238971      5.260057
  H      -2.020838      4.776761      6.921274
  H      -0.051483      0.947562      4.784193
  H      -0.876324      2.396474      4.219055
  H      -1.018422      1.265212      7.071752
  H      -0.277006      2.805304      6.561323
  H      -4.398664      0.948250      8.591303
  H      -2.982401      0.283153      7.752397
  H      -3.931583      3.195991      7.803473
  H      -2.475760      2.526827      8.591518
  C      -5.560252      4.124314      4.063638
  C      -6.792466      4.655773      4.820151
  C      -7.558388      3.508380      5.470778
  O      -7.815142      2.499737      4.459418
  C      -8.970057      2.511032      3.785297
  N     -10.119277      2.624969      4.427855
  C     -11.249841      2.463674      3.691497
  N     -11.355335      2.241326      2.394671
  C     -10.172523      2.176151      1.710290
  C     -10.160318      1.943072      0.314330
  C      -8.945419      1.853883     -0.327891
  C      -7.751352      2.025521      0.415108
  N      -7.722542      2.253392      1.718886
  C      -8.914159      2.308791      2.363146
  C      -1.912835     -0.692913      4.538010
  C      -1.332158     -1.221809      3.194569
  C      -2.333916     -2.106592      2.445053
  O      -2.234302     -2.013557      0.989178
  C      -2.924458     -1.030890      0.406890
  N      -3.552484     -0.130184      1.134009
  C      -4.339643      0.766011      0.491775
  N      -4.543436      0.870186     -0.809835
  C      -3.854254     -0.025179     -1.585318
  C      -3.985418      0.003163     -2.993917
  C      -3.290621     -0.919576     -3.746784
  C      -2.470058     -1.866928     -3.091582
  N      -2.320621     -1.932243     -1.775476
  C      -2.999097     -1.023888     -1.032445
  C      -5.863032      0.148482      6.703037
  C      -5.746229     -1.368849      6.987299
  C      -6.839396     -2.163299      6.295424
  O      -6.537661     -2.225175      4.872340
  C      -7.422647     -1.766939      3.985699
  N      -8.547180     -1.184366      4.361815
  C      -9.394238     -0.774967      3.381548
  N      -9.252163     -0.915395      2.079248
  C      -8.076771     -1.489381      1.673731
  C      -7.793825     -1.632376      0.294876
  C      -6.591697     -2.191570     -0.080716
  C      -5.683839     -2.607462      0.920081
  N      -5.907961     -2.489206      2.221256
  C      -7.085920     -1.934556      2.593644
  H      -5.148767      4.898176      3.387440
  H      -5.928901      3.313800      3.423309
  H      -6.521575      5.380360      5.605737
  H      -7.447553      5.182249      4.106805
  H      -8.503103      3.821269      5.936299
  H      -6.932842      3.000584      6.216936
  H     -12.185040      2.527096      4.256829
  H     -11.111432      1.816162     -0.204464
  H      -8.884350      1.641967     -1.396327
  H      -6.781715      1.962258     -0.091547
  H      -1.231942     -0.961875      5.367793
  H      -2.860414     -1.214642      4.741048
  H      -0.412678     -1.798120      3.377185
  H      -1.052575     -0.363996      2.568085
  H      -3.368190     -1.879556      2.734801
  H      -2.133457     -3.170132      2.626639
  H      -4.883530      1.453257      1.148013
  H      -4.633154      0.757062     -3.444258
  H      -3.364218     -0.930596     -4.835281
  H      -1.914405     -2.603158     -3.680394
  H      -6.478617      0.307422      5.808512
  H      -6.395731      0.630494      7.546712
  H      -4.762889     -1.732321      6.651358
  H      -5.812721     -1.574685      8.067569
  H      -7.828428     -1.708350      6.435838
  H      -6.867755     -3.208199      6.635916
  H     -10.292920     -0.246089      3.725520
  H      -8.526732     -1.271761     -0.428442
  H      -6.324729     -2.309978     -1.131965
  H      -4.720298     -3.038594      0.630390
  N      -4.975771      0.922524      3.714295
96
Coordinates from ORCA-job orca E -6477.152975804086
  N      -4.503907      3.567946      4.913528
  Mo     -3.956683      1.626801      4.850773
  N      -4.616108      0.827119      6.517711
  C      -3.816932      1.050127      7.719810
  C      -3.167396      2.438141      7.747877
  N      -2.419932      2.714210      6.511178
  C      -2.386419      4.124650      6.129369
  C      -3.743239      4.606760      5.611516
  C      -1.105441      2.060595      6.399373
  C      -0.976949      1.541146      4.959187
  N      -2.155664      0.752255      4.605028
  H      -3.558533      5.449473      4.917663
  H      -4.338670      5.031710      6.445157
  H      -1.653194      4.216111      5.313686
  H      -2.036033      4.766848      6.961586
  H      -0.055461      0.946152      4.836684
  H      -0.864041      2.409439      4.283605
  H      -1.056768      1.228498      7.117451
  H      -0.288667      2.769639      6.642952
  H      -4.448759      0.954895      8.621485
  H      -3.025351      0.279775      7.805375
  H      -3.957821      3.197762      7.830263
  H      -2.520500      2.522557      8.644467
  C      -5.529787      4.147323      4.044364
  C      -6.755112      4.677713      4.813858
  C      -7.533219      3.531286      5.452624
  O      -7.811744      2.537476      4.432130
  C      -8.978768      2.561714      3.779758
  N     -10.112572      2.709711      4.436265
  C     -11.254980      2.561302      3.717196
  N     -11.384104      2.316982      2.425321
  C     -10.216218      2.216172      1.726443
  C     -10.228351      1.959431      0.332806
  C      -9.027109      1.835770     -0.323958
  C      -7.821920      1.993847      0.401643
  N      -7.770072      2.242005      1.703136
  C      -8.949002      2.335113      2.361119
  C      -1.912144     -0.682274      4.515268
  C      -1.325175     -1.174746      3.160751
  C      -2.310045     -2.065157      2.398694
  O      -2.200111     -1.957593      0.945578
  C      -2.916100     -0.992520      0.368533
  N      -3.562369     -0.110530      1.099053
  C      -4.383504      0.758064      0.461729
  N      -4.609496      0.849025     -0.836449
  C      -3.905763     -0.028727     -1.615476
  C      -4.066128     -0.017668     -3.020601
  C      -3.355741     -0.922890     -3.776097
  C      -2.492225     -1.837011     -3.126598
  N      -2.317410     -1.887271     -1.813673
  C      -3.010084     -0.994754     -1.068640
  C      -5.884936      0.146964      6.705666
  C      -5.770759     -1.367002      7.009635
  C      -6.850600     -2.172414      6.308383
  O      -6.520222     -2.266681      4.889936
  C      -7.371808     -1.795109      3.975780
  N      -8.480296     -1.152894      4.323495
  C      -9.291861     -0.715063      3.321638
  N      -9.128924     -0.868827      2.024896
  C      -7.970911     -1.513327      1.647536
  C      -7.670270     -1.682146      0.277354
  C      -6.490923     -2.318833     -0.067769
  C      -5.624267     -2.790801      0.954271
  N      -5.862484     -2.646160      2.246576
  C      -7.018274     -2.009232      2.590496
  H      -5.102560      4.937989      3.396062
  H      -5.900956      3.356682      3.375113
  H      -6.472316      5.387805      5.610885
  H      -7.408475      5.225328      4.111866
  H      -8.470657      3.853650      5.926527
  H      -6.910206      3.007339      6.190968
  H     -12.177705      2.653593      4.293792
  H     -11.186747      1.843854     -0.172720
  H      -8.984508      1.607152     -1.391664
  H      -6.862797      1.902527     -0.116915
  H      -1.229178     -0.966968      5.338876
  H      -2.855382     -1.217001      4.707922
  H      -0.396272     -1.739689      3.331819
  H      -1.060178     -0.300311      2.549150
  H      -3.350117     -1.854935      2.683226
  H      -2.096796     -3.127332      2.573857
  H      -4.938597      1.430867      1.118576
  H      -4.750194      0.707968     -3.465575
  H      -3.450702     -0.946136     -4.862383
  H      -1.924208     -2.559362     -3.717047
  H      -6.477769      0.294910      5.791369
  H      -6.441587      0.635890      7.530857
  H      -4.780707     -1.736097      6.696025
  H      -5.855949     -1.557447      8.092152
  H      -7.841732     -1.710800      6.420944
  H      -6.887302     -3.211742      6.667285
  H     -10.179575     -0.144005      3.644152
  H      -8.373632     -1.282613     -0.461866
  H      -6.211219     -2.458201     -1.110875
  H      -4.683976     -3.294348      0.690313
  N      -4.997687      0.908568      3.754825
96
Coordinates from ORCA-job orca E -6477.156293457709
  N      -4.478802      3.565623      4.876869
  Mo     -3.968176      1.618713      4.866825
  N      -4.632107      0.842229      6.541613
  C      -3.846160      1.064706      7.751555
  C      -3.188256      2.447792      7.773439
  N      -2.430514      2.707335      6.541654
  C      -2.385906      4.112201      6.141844
  C      -3.729630      4.597682      5.599226
  C      -1.124858      2.038250      6.433979
  C      -0.986746      1.530268      4.989858
  N      -2.168720      0.756521      4.613815
  H      -3.527454      5.442342      4.912399
  H      -4.342479      5.022247      6.420019
  H      -1.640199      4.193338      5.336304
  H      -2.045052      4.764222      6.970617
  H      -0.068850      0.929044      4.872693
  H      -0.859745      2.403396      4.323397
  H      -1.093798      1.197621      7.143433
  H      -0.299382      2.732810      6.691288
  H      -4.486096      0.978802      8.648511
  H      -3.061154      0.288996      7.850260
  H      -3.973961      3.213989      7.843123
  H      -2.551086      2.535809      8.676347
  C      -5.500760      4.162073      4.012481
  C      -6.723125      4.679066      4.792364
  C      -7.494921      3.522326      5.416603
  O      -7.762709      2.541729      4.385667
  C      -8.935261      2.547815      3.746232
  N     -10.072907      2.679689      4.411000
  C     -11.223000      2.512129      3.700515
  N     -11.356287      2.262172      2.410959
  C     -10.185295      2.179452      1.703896
  C     -10.204730      1.925528      0.311433
  C      -9.001033      1.825582     -0.352756
  C      -7.787853      1.998680      0.364484
  N      -7.727891      2.243075      1.666441
  C      -8.909506      2.318650      2.329495
  C      -1.931293     -0.678510      4.493510
  C      -1.339937     -1.152628      3.136848
  C      -2.315868     -2.041410      2.361426
  O      -2.175934     -1.930398      0.912955
  C      -2.887166     -0.968232      0.333260
  N      -3.532020     -0.087441      1.065716
  C      -4.351996      0.777932      0.428930
  N      -4.582556      0.864500     -0.870286
  C      -3.882158     -0.014735     -1.651312
  C      -4.051034     -0.012719     -3.057155
  C      -3.342727     -0.918904     -3.813997
  C      -2.474081     -1.826247     -3.164865
  N      -2.293226     -1.869486     -1.850854
  C      -2.983305     -0.975357     -1.105042
  C      -5.900929      0.158032      6.717511
  C      -5.770828     -1.352213      7.030950
  C      -6.838604     -2.181032      6.336832
  O      -6.519978     -2.272087      4.919954
  C      -7.393273     -1.814597      4.025013
  N      -8.502923     -1.214951      4.398464
  C      -9.333866     -0.791375      3.418498
  N      -9.179611     -0.918922      2.119388
  C      -8.024707     -1.521594      1.716673
  C      -7.737660     -1.661853      0.341656
  C      -6.559132     -2.261358     -0.032469
  C      -5.685375     -2.728595      0.967844
  N      -5.910845     -2.607768      2.265402
  C      -7.062383     -2.004297      2.636344
  H      -5.062322      4.969607      3.393001
  H      -5.866918      3.390534      3.319379
  H      -6.440868      5.375993      5.600554
  H      -7.376669      5.237633      4.100132
  H      -8.431851      3.833789      5.894443
  H      -6.870334      2.994605      6.148945
  H     -12.148836      2.591240      4.283249
  H     -11.169254      1.797251     -0.188326
  H      -8.962599      1.604486     -1.420755
  H      -6.829446      1.924549     -0.162450
  H      -1.249778     -0.978280      5.313324
  H      -2.875140     -1.214623      4.677622
  H      -0.410090     -1.715215      3.307315
  H      -1.074725     -0.272192      2.534951
  H      -3.362631     -1.830596      2.627808
  H      -2.108227     -3.104362      2.539126
  H      -4.900833      1.452570      1.088006
  H      -4.740567      0.705770     -3.500646
  H      -3.444168     -0.948396     -4.900961
  H      -1.907469     -2.549737     -3.755867
  H      -6.481265      0.295590      5.791060
  H      -6.471623      0.647800      7.531103
  H      -4.777117     -1.708025      6.718316
  H      -5.850943     -1.538359      8.113159
  H      -7.836990     -1.740415      6.452292
  H      -6.851720     -3.219270      6.697418
  H     -10.226698     -0.265596      3.763862
  H      -8.449650     -1.273293     -0.378201
  H      -6.286464     -2.377407     -1.081915
  H      -4.750218     -3.214554      0.681889
  N      -5.034704      0.893265      3.798998
96
Coordinates from ORCA-job orca E -6477.158954438815
  N      -4.445102      3.547408      4.828068
  Mo     -3.969638      1.593443      4.874645
  N      -4.645809      0.850650      6.561832
  C      -3.871606      1.076991      7.778929
  C      -3.200810      2.453488      7.788117
  N      -2.434440      2.688510      6.557695
  C      -2.376066      4.087257      6.134885
  C      -3.709371      4.575504      5.568574
  C      -1.137011      2.003573      6.457609
  C      -0.989294      1.500325      5.013242
  N      -2.172364      0.736295      4.618583
  H      -3.493441      5.420876      4.887613
  H      -4.337757      4.998967      6.378116
  H      -1.619027      4.152423      5.337948
  H      -2.042290      4.751182      6.958159
  H      -0.074503      0.893485      4.903996
  H      -0.850167      2.373767      4.352144
  H      -1.122453      1.158384      7.161151
  H      -0.304651      2.684729      6.725706
  H      -4.521525      1.008122      8.670892
  H      -3.096046      0.292954      7.895521
  H      -3.981131      3.227672      7.842103
  H      -2.570773      2.549510      8.694702
  C      -5.465830      4.148991      3.968579
  C      -6.682281      4.666701      4.755713
  C      -7.460359      3.515811      5.383823
  O      -7.758338      2.539107      4.352892
  C      -8.951578      2.559376      3.749544
  N     -10.060827      2.735617      4.449986
  C     -11.229163      2.596592      3.777228
  N     -11.404549      2.337144      2.493125
  C     -10.261478      2.209160      1.749226
  C     -10.323574      1.949939      0.360810
  C      -9.145609      1.808891     -0.341574
  C      -7.914769      1.943234      0.334538
  N      -7.812450      2.190478      1.632632
  C      -8.970959      2.310779      2.332402
  C      -1.931705     -0.695778      4.471846
  C      -1.330203     -1.136882      3.108371
  C      -2.280047     -2.041215      2.321941
  O      -2.129110     -1.912386      0.876072
  C      -2.891694     -0.975921      0.299366
  N      -3.607551     -0.137517      1.037693
  C      -4.466662      0.701017      0.403422
  N      -4.672425      0.802173     -0.897994
  C      -3.900176     -0.029604     -1.684010
  C      -4.031543     -0.005564     -3.093143
  C      -3.248223     -0.862109     -3.854534
  C      -2.342654     -1.742180     -3.207564
  N      -2.193170     -1.805005     -1.891681
  C      -2.957261     -0.959907     -1.140715
  C      -5.920105      0.172759      6.729378
  C      -5.802989     -1.334133      7.064389
  C      -6.874774     -2.168146      6.384468
  O      -6.555917     -2.277748      4.969240
  C      -7.409708     -1.816063      4.054559
  N      -8.525028     -1.198250      4.392218
  C      -9.321716     -0.762638      3.382789
  N      -9.126554     -0.886057      2.084624
  C      -7.967360     -1.510135      1.719732
  C      -7.636208     -1.649607      0.347610
  C      -6.456867     -2.273603      0.010676
  C      -5.625992     -2.765551      1.044424
  N      -5.892275     -2.645263      2.341344
  C      -7.043769     -2.016819      2.675204
  H      -5.020420      4.962910      3.366391
  H      -5.828270      3.389644      3.268520
  H      -6.389357      5.357697      5.563224
  H      -7.335263      5.233270      4.071451
  H      -8.389003      3.840582      5.874161
  H      -6.831140      2.978342      6.107517
  H     -12.131312      2.713955      4.388654
  H     -11.299212      1.853324     -0.106898
  H      -9.140869      1.585064     -1.408030
  H      -6.977127      1.835347     -0.223783
  H      -1.249380     -1.004229      5.286339
  H      -2.871650     -1.241374      4.646746
  H      -0.385943     -1.677867      3.269331
  H      -1.088338     -0.242588      2.518325
  H      -3.331057     -1.855721      2.582621
  H      -2.049739     -3.100174      2.495108
  H      -5.070144      1.342295      1.068492
  H      -4.750315      0.691093     -3.535799
  H      -3.318661     -0.872247     -4.943323
  H      -1.716045     -2.425229     -3.802349
  H      -6.484329      0.304236      5.792854
  H      -6.499546      0.673934      7.529771
  H      -4.813073     -1.701613      6.756100
  H      -5.884519     -1.503778      8.149812
  H      -7.870690     -1.725234      6.497045
  H      -6.887889     -3.201622      6.757583
  H     -10.221483     -0.224895      3.696686
  H      -8.317120     -1.240878     -0.401350
  H      -6.151434     -2.391120     -1.034701
  H      -4.693763     -3.275031      0.787110
  N      -5.042124      0.856716      3.829424
96
Coordinates from ORCA-job orca E -6477.161370357729
  N      -4.423920      3.548144      4.831146
  Mo     -3.963526      1.595038      4.909312
  N      -4.654053      0.850625      6.592693
  C      -3.899107      1.072552      7.823294
  C      -3.229109      2.448253      7.846077
  N      -2.449956      2.685762      6.624593
  C      -2.389834      4.083343      6.202285
  C      -3.715289      4.567318      5.612146
  C      -1.153426      1.999411      6.529447
  C      -0.981492      1.522636      5.077076
  N      -2.157313      0.760743      4.646493
  H      -3.489133      5.427156      4.952954
  H      -4.367580      4.968924      6.413650
  H      -1.617793      4.152816      5.420469
  H      -2.073589      4.749087      7.032006
  H      -0.063728      0.919391      4.973527
  H      -0.832973      2.407465      4.432810
  H      -1.151815      1.140092      7.215624
  H      -0.321906      2.671564      6.824826
  H      -4.562986      0.999972      8.704450
  H      -3.125082      0.288615      7.950383
  H      -4.011960      3.219854      7.891342
  H      -2.609995      2.546095      8.762190
  C      -5.441239      4.160741      3.973867
  C      -6.670523      4.658432      4.754503
  C      -7.460429      3.503715      5.363453
  O      -7.747824      2.546269      4.315479
  C      -8.933269      2.576181      3.706051
  N     -10.036544      2.787709      4.390288
  C     -11.200676      2.665864      3.709718
  N     -11.376731      2.388186      2.431291
  C     -10.237337      2.224991      1.701871
  C     -10.298105      1.950380      0.315865
  C      -9.122928      1.784292     -0.374355
  C      -7.895646      1.904001      0.311550
  N      -7.795948      2.160239      1.607086
  C      -8.951605      2.309439      2.294078
  C      -1.904269     -0.667028      4.455158
  C      -1.322465     -1.077719      3.072321
  C      -2.286064     -1.983873      2.305122
  O      -2.185044     -1.858744      0.852204
  C      -2.946548     -0.926307      0.272526
  N      -3.597832     -0.050729      0.999910
  C      -4.436445      0.791813      0.360197
  N      -4.680336      0.863775     -0.935359
  C      -3.978649     -0.010384     -1.710081
  C      -4.157157     -0.023309     -3.111941
  C      -3.445920     -0.923712     -3.863937
  C      -2.561919     -1.808198     -3.214842
  N      -2.366703     -1.835042     -1.904371
  C      -3.062615     -0.948473     -1.162569
  C      -5.922777      0.150965      6.738862
  C      -5.791813     -1.353423      7.077636
  C      -6.853542     -2.196906      6.392630
  O      -6.523791     -2.309617      4.978594
  C      -7.358906     -1.836647      4.048979
  N      -8.471883     -1.188338      4.366873
  C      -9.247688     -0.732183      3.342130
  N      -9.033823     -0.857495      2.045668
  C      -7.879312     -1.519084      1.699740
  C      -7.531154     -1.673758      0.333870
  C      -6.362545     -2.340269      0.019091
  C      -5.558144     -2.861363      1.066545
  N      -5.840318     -2.727928      2.357243
  C      -6.979860     -2.056198      2.672240
  H      -4.989921      4.993189      3.402117
  H      -5.790858      3.420020      3.252387
  H      -6.385246      5.340425      5.569811
  H      -7.317699      5.231151      4.071492
  H      -8.395678      3.824074      5.839549
  H      -6.846727      2.958412      6.094074
  H     -12.098557      2.812842      4.309325
  H     -11.271508      1.866373     -0.159758
  H      -9.116826      1.554192     -1.440758
  H      -6.958901      1.777370     -0.237600
  H      -1.209878     -0.990329      5.253971
  H      -2.838468     -1.221900      4.628432
  H      -0.365753     -1.609141      3.203269
  H      -1.111136     -0.172106      2.488063
  H      -3.323935     -1.795555      2.599849
  H      -2.050043     -3.043001      2.473310
  H      -4.979181      1.469960      1.014883
  H      -4.855678      0.679228     -3.557106
  H      -3.555576     -0.965265     -4.947650
  H      -1.991952     -2.526428     -3.803038
  H      -6.471173      0.271456      5.794005
  H      -6.522967      0.645573      7.528560
  H      -4.795854     -1.713378      6.775944
  H      -5.877854     -1.521277      8.163585
  H      -7.853621     -1.759496      6.498759
  H      -6.861385     -3.229856      6.768549
  H     -10.150632     -0.177768      3.644846
  H      -8.193388     -1.244341     -0.427655
  H      -6.046236     -2.469206     -1.018329
  H      -4.636868     -3.405521      0.824752
  N      -5.022554      0.855197      3.854291
96
Coordinates from ORCA-job orca E -6477.163994255941
  N      -4.366307      3.569506      4.821688
  Mo     -3.945466      1.612223      4.929730
  N      -4.670707      0.876869      6.606490
  C      -3.941689      1.084108      7.854385
  C      -3.253572      2.450316      7.890661
  N      -2.452168      2.676859      6.679933
  C      -2.364848      4.072421      6.257377
  C      -3.674174      4.573213      5.640793
  C      -1.166145      1.967504      6.603843
  C      -0.969038      1.506086      5.149069
  N      -2.148180      0.767686      4.680407
  H      -3.425204      5.445698      5.002396
  H      -4.346722      4.961165      6.432067
  H      -1.574405      4.134656      5.491866
  H      -2.059632      4.733048      7.093485
  H      -0.059060      0.889613      5.062775
  H      -0.791985      2.396438      4.515969
  H      -1.197526      1.096372      7.277747
  H      -0.325686      2.617849      6.928509
  H      -4.626313      1.016685      8.721004
  H      -3.180168      0.290159      7.996405
  H      -4.029037      3.231245      7.921657
  H      -2.647020      2.541143      8.817861
  C      -5.371358      4.197301      3.956333
  C      -6.609893      4.692324      4.721896
  C      -7.409413      3.532639      5.311955
  O      -7.697377      2.591113      4.248905
  C      -8.897157      2.607620      3.661464
  N      -9.997292      2.819166      4.362524
  C     -11.184525      2.672723      3.705014
  N     -11.388047      2.364177      2.435411
  C     -10.254486      2.201053      1.687418
  C     -10.354347      1.893207      0.304196
  C      -9.188875      1.732353     -0.410668
  C      -7.932655      1.889826      0.249233
  N      -7.794887      2.173024      1.543004
  C      -8.942328      2.317553      2.253233
  C      -1.911643     -0.659735      4.455891
  C      -1.323073     -1.040980      3.067472
  C      -2.274535     -1.953868      2.290427
  O      -2.165066     -1.822623      0.840414
  C      -2.958427     -0.910361      0.265384
  N      -3.645117     -0.060374      1.002775
  C      -4.521544      0.760505      0.372515
  N      -4.776010      0.830725     -0.922937
  C      -4.040000     -0.015832     -1.708301
  C      -4.229691     -0.028495     -3.111075
  C      -3.481110     -0.899415     -3.874657
  C      -2.549352     -1.755430     -3.235309
  N      -2.345573     -1.783752     -1.923675
  C      -3.077640     -0.926241     -1.171080
  C      -5.937061      0.167431      6.725709
  C      -5.782080     -1.331653      7.071336
  C      -6.820139     -2.195629      6.375967
  O      -6.476357     -2.314469      4.963328
  C      -7.313639     -1.843349      4.035257
  N      -8.421003     -1.196403      4.368245
  C      -9.209602     -0.748408      3.358145
  N      -9.014396     -0.879564      2.065345
  C      -7.867559     -1.542752      1.702262
  C      -7.545910     -1.713848      0.339921
  C      -6.390348     -2.397228      0.010357
  C      -5.573121     -2.913678      1.037991
  N      -5.827929     -2.759854      2.323609
  C      -6.955291     -2.074610      2.654814
  H      -4.904415      5.040615      3.408263
  H      -5.715034      3.466019      3.217312
  H      -6.330484      5.367241      5.545210
  H      -7.247567      5.273453      4.035190
  H      -8.345334      3.853462      5.786446
  H      -6.802222      2.973518      6.039429
  H     -12.078357      2.819659      4.318272
  H     -11.350309      1.780514     -0.151898
  H      -9.212561      1.479374     -1.478611
  H      -7.006325      1.768309     -0.321605
  H      -1.226319     -1.009232      5.253617
  H      -2.852591     -1.210086      4.608000
  H      -0.359132     -1.558975      3.191374
  H      -1.125637     -0.124168      2.494761
  H      -3.316973     -1.775989      2.580884
  H      -2.030595     -3.011581      2.455879
  H      -5.090751      1.419312      1.036689
  H      -4.966989      0.650769     -3.547620
  H      -3.597233     -0.939526     -4.959643
  H      -1.949009     -2.450231     -3.832429
  H      -6.465850      0.275458      5.766125
  H      -6.563075      0.656475      7.501056
  H      -4.775227     -1.676130      6.780416
  H      -5.875228     -1.497186      8.157170
  H      -7.831455     -1.773626      6.468279
  H      -6.811885     -3.226711      6.760150
  H     -10.111583     -0.205146      3.676931
  H      -8.219058     -1.289466     -0.405384
  H      -6.095486     -2.540779     -1.023728
  H      -4.663259     -3.471078      0.784484
  N      -4.997094      0.890695      3.854727
96
Coordinates from ORCA-job orca E -6477.165837768371
  N      -4.362865      3.558321      4.789352
  Mo     -3.959139      1.603767      4.927293
  N      -4.678168      0.890928      6.617655
  C      -3.950333      1.105710      7.863994
  C      -3.263058      2.471714      7.886309
  N      -2.473883      2.681214      6.670340
  C      -2.387509      4.074487      6.233029
  C      -3.695419      4.564089      5.618656
  C      -1.193066      1.965846      6.593056
  C      -0.989933      1.497309      5.144742
  N      -2.164801      0.762106      4.672328
  H      -3.457056      5.443164      4.991448
  H      -4.371275      4.936264      6.411670
  H      -1.601476      4.131732      5.468230
  H      -2.083944      4.744861      7.061943
  H      -0.081465      0.877094      5.069093
  H      -0.808751      2.380199      4.508546
  H      -1.231802      1.095687      7.263693
  H      -0.351690      2.608256      6.920484
  H      -4.634887      1.046494      8.728867
  H      -3.192591      0.310807      8.012556
  H      -4.036826      3.252544      7.912958
  H      -2.652182      2.575639      8.803977
  C      -5.379452      4.171449      3.934987
  C      -6.622289      4.635930      4.710762
  C      -7.395174      3.455677      5.281575
  O      -7.673322      2.538769      4.192343
  C      -8.873348      2.556426      3.610476
  N      -9.975192      2.768220      4.317616
  C     -11.154119      2.648248      3.659660
  N     -11.345236      2.376091      2.384822
  C     -10.209805      2.212104      1.633004
  C     -10.292850      1.951122      0.248623
  C      -9.124691      1.789283     -0.464942
  C      -7.883648      1.899792      0.197215
  N      -7.759522      2.140960      1.493225
  C      -8.910113      2.287945      2.200049
  C      -1.928679     -0.659955      4.434303
  C      -1.349111     -1.031809      3.041978
  C      -2.293919     -1.958488      2.270889
  O      -2.163697     -1.839922      0.824103
  C      -2.948630     -0.927121      0.248058
  N      -3.638685     -0.078820      0.991189
  C      -4.501948      0.755682      0.363767
  N      -4.739388      0.839782     -0.935438
  C      -3.999147     -0.007961     -1.726795
  C      -4.170250     -0.006284     -3.134168
  C      -3.418782     -0.878222     -3.902198
  C      -2.502305     -1.749041     -3.263170
  N      -2.315522     -1.790795     -1.948323
  C      -3.050786     -0.932837     -1.191089
  C      -5.933420      0.166902      6.742388
  C      -5.745101     -1.327218      7.096285
  C      -6.775005     -2.226196      6.429211
  O      -6.461440     -2.344089      5.015393
  C      -7.327703     -1.878896      4.122363
  N      -8.426572     -1.266393      4.494663
  C      -9.240306     -0.812854      3.517028
  N      -9.071118     -0.900348      2.218159
  C      -7.932416     -1.525266      1.817774
  C      -7.636329     -1.638263      0.442596
  C      -6.488605     -2.287943      0.067122
  C      -5.654544     -2.827292      1.067509
  N      -5.881586     -2.722478      2.367539
  C      -7.000981     -2.069287      2.737596
  H      -4.930145      5.029187      3.401876
  H      -5.705464      3.443641      3.184778
  H      -6.352350      5.303855      5.544414
  H      -7.269714      5.216246      4.033711
  H      -8.331659      3.753675      5.768623
  H      -6.775303      2.888822      5.992673
  H     -12.049124      2.797177      4.276409
  H     -11.274826      1.877344     -0.209834
  H      -9.135408      1.570959     -1.530711
  H      -6.957241      1.777991     -0.373603
  H      -1.239141     -1.016105      5.222570
  H      -2.869707     -1.207523      4.589244
  H      -0.377369     -1.533508      3.158505
  H      -1.171686     -0.113938      2.467002
  H      -3.343793     -1.779858      2.547818
  H      -2.049807     -3.013274      2.450129
  H      -5.075289      1.413580      1.034262
  H      -4.895699      0.684779     -3.570306
  H      -3.521627     -0.907164     -4.989977
  H      -1.900792     -2.444412     -3.862866
  H      -6.465502      0.260869      5.782808
  H      -6.562794      0.649658      7.515063
  H      -4.739097     -1.649069      6.788686
  H      -5.813144     -1.487448      8.183057
  H      -7.794999     -1.835583      6.538835
  H      -6.728044     -3.253027      6.819634
  H     -10.135090     -0.291617      3.862990
  H      -8.320955     -1.194441     -0.280880
  H      -6.211408     -2.386192     -0.983601
  H      -4.749960     -3.360450      0.776750
  N      -5.023950      0.861004      3.869481
96
Coordinates from ORCA-job orca E -6477.169019631642
  N      -4.307731      3.556087      4.765509
  Mo     -3.947842      1.596310      4.948494
  N      -4.696489      0.905369      6.639294
  C      -3.987439      1.115282      7.896894
  C      -3.280708      2.471682      7.920156
  N      -2.475072      2.663043      6.711347
  C      -2.364140      4.050756      6.261921
  C      -3.656587      4.551150      5.622143
  C      -1.205109      1.927474      6.649757
  C      -0.983005      1.469564      5.201256
  N      -2.157262      0.750699      4.699867
  H      -3.400316      5.438076      5.011239
  H      -4.350285      4.915252      6.403992
  H      -1.563339      4.092529      5.509806
  H      -2.067670      4.725372      7.089834
  H      -0.081338      0.838283      5.138807
  H      -0.779006      2.355513      4.575015
  H      -1.271288      1.050311      7.309813
  H      -0.357555      2.550980      7.000092
  H      -4.688781      1.070975      8.750179
  H      -3.244254      0.309367      8.064311
  H      -4.045450      3.262875      7.930924
  H      -2.679237      2.574457      8.845052
  C      -5.313491      4.183082      3.905009
  C      -6.562498      4.655851      4.670507
  C      -7.357385      3.490109      5.241954
  O      -7.656917      2.578179      4.154352
  C      -8.875284      2.595789      3.607043
  N      -9.952044      2.844049      4.337725
  C     -11.153748      2.720826      3.716863
  N     -11.390784      2.407699      2.456280
  C     -10.280328      2.206329      1.678072
  C     -10.411644      1.903431      0.302797
  C      -9.266427      1.715233     -0.442347
  C      -8.000581      1.835791      0.180249
  N      -7.832855      2.110641      1.466416
  C      -8.959675      2.286961      2.204529
  C      -1.921709     -0.665300      4.424438
  C      -1.349589     -0.993318      3.017152
  C      -2.280798     -1.930047      2.246516
  O      -2.169309     -1.795753      0.798921
  C      -2.982341     -0.903943      0.227148
  N      -3.702207     -0.078932      0.965939
  C      -4.581141      0.732679      0.334768
  N      -4.805161      0.816457     -0.962294
  C      -4.038539     -0.008102     -1.747207
  C      -4.194693     -0.005449     -3.151651
  C      -3.418555     -0.855820     -3.912467
  C      -2.492165     -1.705056     -3.269905
  N      -2.316294     -1.745506     -1.958642
  C      -3.076231     -0.909039     -1.208116
  C      -5.950466      0.171539      6.745742
  C      -5.769005     -1.319988      7.105016
  C      -6.799676     -2.215792      6.438826
  O      -6.476190     -2.339471      5.026172
  C      -7.318750     -1.866679      4.106529
  N      -8.427074     -1.233946      4.440225
  C      -9.209122     -0.776964      3.430589
  N      -9.000304     -0.876939      2.134399
  C      -7.854007     -1.526232      1.772028
  C      -7.516749     -1.664744      0.403739
  C      -6.365743     -2.341389      0.069167
  C      -5.569493     -2.885577      1.100799
  N      -5.837174     -2.760659      2.395695
  C      -6.957100     -2.077821      2.727820
  H      -4.850787      5.044627      3.388750
  H      -5.634984      3.464337      3.143012
  H      -6.287975      5.322957      5.502572
  H      -7.200818      5.241636      3.990340
  H      -8.290024      3.805621      5.728210
  H      -6.747692      2.914283      5.952495
  H     -12.027653      2.900168      4.354315
  H     -11.411559      1.823610     -0.125170
  H      -9.314884      1.471463     -1.503731
  H      -7.089560      1.695227     -0.414102
  H      -1.228096     -1.041534      5.200019
  H      -2.861487     -1.218559      4.567900
  H      -0.361492     -1.469481      3.107574
  H      -1.211129     -0.058491      2.457286
  H      -3.326200     -1.769644      2.536509
  H      -2.015852     -2.981557      2.416782
  H      -5.179679      1.371330      0.997721
  H      -4.928435      0.668719     -3.591487
  H      -3.509623     -0.884178     -4.997421
  H      -1.871789     -2.382992     -3.863844
  H      -6.464711      0.260360      5.779767
  H      -6.595164      0.652662      7.506237
  H      -4.763788     -1.646267      6.800400
  H      -5.840842     -1.476415      8.192123
  H      -7.817954     -1.823892      6.545065
  H      -6.755984     -3.240292      6.831916
  H     -10.114652     -0.251223      3.745563
  H      -8.174630     -1.223925     -0.344317
  H      -6.057938     -2.459043     -0.973295
  H      -4.664588     -3.441628      0.842243
  N      -5.004825      0.858550      3.885979
96
Coordinates from ORCA-job orca E -6477.170666768728
  N      -4.269639      3.574478      4.796614
  Mo     -3.926929      1.613136      4.983723
  N      -4.702768      0.916335      6.664905
  C      -4.012180      1.116059      7.935383
  C      -3.297814      2.467489      7.975314
  N      -2.478937      2.659495      6.773121
  C      -2.355208      4.050192      6.335502
  C      -3.642508      4.556203      5.685625
  C      -1.213109      1.914689      6.723109
  C      -0.965083      1.475319      5.272908
  N      -2.134738      0.766759      4.739077
  H      -3.384026      5.460825      5.100142
  H      -4.351239      4.894176      6.467550
  H      -1.543659      4.094152      5.593651
  H      -2.067417      4.717459      7.173043
  H      -0.066531      0.838219      5.222812
  H      -0.741640      2.368088      4.659871
  H      -1.302335      1.026562      7.366875
  H      -0.365899      2.523895      7.102454
  H      -4.729802      1.072160      8.775947
  H      -3.276151      0.304990      8.112314
  H      -4.060040      3.261404      7.979972
  H      -2.702634      2.564929      8.907449
  C      -5.269338      4.203604      3.929314
  C      -6.542250      4.654435      4.667119
  C      -7.357896      3.479171      5.201408
  O      -7.648598      2.592569      4.088102
  C      -8.857127      2.618311      3.529942
  N      -9.930499      2.899528      4.237789
  C     -11.123095      2.789752      3.601963
  N     -11.354499      2.458547      2.345755
  C     -10.245408      2.219984      1.589621
  C     -10.369549      1.893678      0.216638
  C      -9.226944      1.670386     -0.510022
  C      -7.969109      1.780827      0.127724
  N      -7.808362      2.076130      1.412289
  C      -8.933888      2.285930      2.132756
  C      -1.899011     -0.642482      4.420200
  C      -1.336240     -0.925788      2.996711
  C      -2.261743     -1.875798      2.234630
  O      -2.179934     -1.744591      0.783680
  C      -3.010408     -0.859651      0.220410
  N      -3.702216     -0.024093      0.967466
  C      -4.603156      0.781818      0.349856
  N      -4.879549      0.846479     -0.942242
  C      -4.147397      0.008385     -1.736552
  C      -4.367489     -0.013082     -3.135476
  C      -3.622172     -0.875038     -3.909100
  C      -2.661493     -1.711439     -3.284086
  N      -2.428805     -1.731070     -1.976458
  C      -3.159002     -0.883665     -1.213418
  C      -5.944981      0.157566      6.751952
  C      -5.738532     -1.330862      7.107572
  C      -6.755146     -2.238949      6.437953
  O      -6.430099     -2.357690      5.023641
  C      -7.268020     -1.876065      4.102110
  N      -8.372342     -1.223790      4.435906
  C      -9.158074     -0.765791      3.426045
  N      -8.959452     -0.887289      2.131287
  C      -7.817356     -1.558148      1.767648
  C      -7.493403     -1.727842      0.403305
  C      -6.351259     -2.429198      0.071439
  C      -5.546673     -2.963086      1.099550
  N      -5.801492     -2.808300      2.388715
  C      -6.914269     -2.105680      2.721030
  H      -4.807116      5.080318      3.433561
  H      -5.568539      3.493896      3.153911
  H      -6.290583      5.313080      5.512338
  H      -7.164243      5.247210      3.975382
  H      -8.297616      3.792980      5.672616
  H      -6.768921      2.879973      5.914085
  H     -11.994049      3.000597      4.221252
  H     -11.364181      1.824103     -0.223784
  H      -9.270823      1.406802     -1.570928
  H      -7.059532      1.613108     -0.452283
  H      -1.204049     -1.043904      5.182843
  H      -2.839552     -1.199853      4.547161
  H      -0.332256     -1.374200      3.058972
  H      -1.237761      0.022754      2.450405
  H      -3.302525     -1.725631      2.541868
  H      -1.981905     -2.924517      2.401753
  H      -5.171264      1.434080      1.019036
  H      -5.125206      0.652523     -3.561522
  H      -3.761700     -0.922420     -4.991765
  H      -2.062313     -2.398143     -3.890144
  H      -6.448789      0.237615      5.779502
  H      -6.609749      0.624705      7.506436
  H      -4.726658     -1.641265      6.801296
  H      -5.807192     -1.491298      8.195406
  H      -7.780066     -1.861749      6.545162
  H      -6.696004     -3.263523      6.830326
  H     -10.061886     -0.221722      3.743564
  H      -8.156167     -1.291465     -0.343276
  H      -6.056202     -2.570705     -0.965913
  H      -4.646525     -3.534448      0.843622
  N      -4.958005      0.886389      3.893495
96
Coordinates from ORCA-job orca E -6477.173175895960
  N      -4.223369      3.584419      4.774867
  Mo     -3.923157      1.619182      4.991581
  N      -4.727468      0.945529      6.673601
  C      -4.053447      1.144225      7.952895
  C      -3.318890      2.484999      7.989654
  N      -2.490308      2.653089      6.790681
  C      -2.338611      4.040123      6.344507
  C      -3.613672      4.557395      5.681309
  C      -1.238715      1.883763      6.758295
  C      -0.971248      1.441809      5.315125
  N      -2.140800      0.753991      4.759202
  H      -3.348643      5.470355      5.111877
  H      -4.332215      4.883847      6.459460
  H      -1.518845      4.067403      5.611524
  H      -2.051983      4.708660      7.180864
  H      -0.084478      0.787459      5.286226
  H      -0.719534      2.328762      4.705500
  H      -1.361102      0.993962      7.393419
  H      -0.386610      2.471202      7.158127
  H      -4.785473      1.118262      8.781467
  H      -3.334030      0.322699      8.148263
  H      -4.069377      3.290002      7.980510
  H      -2.727426      2.582681      8.923024
  C      -5.219800      4.212355      3.905049
  C      -6.501476      4.657869      4.634134
  C      -7.317473      3.484824      5.162639
  O      -7.616658      2.614286      4.039797
  C      -8.841096      2.623563      3.514263
  N      -9.907444      2.900048      4.247150
  C     -11.118851      2.776400      3.642141
  N     -11.376822      2.433270      2.394998
  C     -10.276311      2.198785      1.613122
  C     -10.431002      1.865209      0.246302
  C      -9.297836      1.656272     -0.509103
  C      -8.020046      1.786026      0.095011
  N      -7.831196      2.085016      1.373868
  C      -8.946263      2.281386      2.121444
  C      -1.916353     -0.647477      4.411391
  C      -1.362545     -0.901217      2.980597
  C      -2.276555     -1.864164      2.220920
  O      -2.191148     -1.735581      0.770988
  C      -3.026863     -0.861423      0.204945
  N      -3.736538     -0.038700      0.948955
  C      -4.634155      0.762274      0.326929
  N      -4.888389      0.833809     -0.967552
  C      -4.139128      0.007511     -1.758309
  C      -4.336411     -0.005336     -3.159366
  C      -3.575492     -0.856433     -3.928735
  C      -2.622825     -1.690580     -3.297652
  N      -2.410396     -1.717070     -1.988686
  C      -3.156079     -0.880512     -1.229458
  C      -5.959612      0.170363      6.748033
  C      -5.732404     -1.312835      7.113583
  C      -6.735372     -2.243233      6.452280
  O      -6.411831     -2.373641      5.036787
  C      -7.252595     -1.894887      4.116319
  N      -8.355260     -1.246058      4.454691
  C      -9.142051     -0.783973      3.448570
  N      -8.944965     -0.891835      2.152159
  C      -7.803956     -1.558302      1.783700
  C      -7.480695     -1.711244      0.415727
  C      -6.343480     -2.415840      0.077008
  C      -5.542945     -2.968623      1.103615
  N      -5.794252     -2.824534      2.396950
  C      -6.901910     -2.118557      2.734059
  H      -4.760911      5.095156      3.419201
  H      -5.505997      3.502996      3.123517
  H      -6.255566      5.317769      5.479399
  H      -7.120933      5.247581      3.940309
  H      -8.254085      3.798151      5.640640
  H      -6.728765      2.876397      5.863961
  H     -11.982819      2.984097      4.282061
  H     -11.440528      1.782401     -0.168602
  H      -9.366345      1.391791     -1.566727
  H      -7.117401      1.632234     -0.505839
  H      -1.223120     -1.071936      5.161861
  H      -2.861886     -1.197448      4.526892
  H      -0.347605     -1.323717      3.025823
  H      -1.297087      0.054543      2.443640
  H      -3.319586     -1.720343      2.524838
  H      -1.988061     -2.909591      2.393050
  H      -5.222454      1.401350      0.991610
  H      -5.088628      0.658274     -3.589581
  H      -3.697150     -0.897082     -5.012538
  H      -2.011836     -2.368727     -3.899854
  H      -6.451522      0.237580      5.768192
  H      -6.641861      0.630666      7.491819
  H      -4.716200     -1.611352      6.806523
  H      -5.795678     -1.465989      8.203724
  H      -7.767769     -1.882869      6.558149
  H      -6.656651     -3.263079      6.855971
  H     -10.045829     -0.247608      3.768721
  H      -8.139961     -1.258855     -0.331204
  H      -6.049414     -2.545054     -0.964636
  H      -4.647211     -3.543170      0.842333
  N      -4.949201      0.894822      3.891413
96
Coordinates from ORCA-job orca E -6477.175036180104
  N      -4.179936      3.579522      4.754276
  Mo     -3.916753      1.613672      5.007215
  N      -4.742353      0.964407      6.688967
  C      -4.080698      1.166199      7.973373
  C      -3.332019      2.499075      8.004808
  N      -2.494883      2.647293      6.810936
  C      -2.324544      4.028371      6.353391
  C      -3.586988      4.548966      5.673977
  C      -1.254672      1.861697      6.795474
  C      -0.969716      1.416706      5.357325
  N      -2.137045      0.742431      4.784449
  H      -3.315502      5.465730      5.115462
  H      -4.317256      4.870061      6.443417
  H      -1.498641      4.039826      5.628672
  H      -2.040198      4.703178      7.185353
  H      -0.091342      0.750093      5.344551
  H      -0.694779      2.299028      4.752001
  H      -1.403500      0.972733      7.424466
  H      -0.401505      2.434435      7.212047
  H      -4.822694      1.157663      8.792508
  H      -3.375466      0.337714      8.185950
  H      -4.071761      3.312256      7.983294
  H      -2.746288      2.598596      8.939750
  C      -5.166326      4.209195      3.875597
  C      -6.452388      4.654623      4.601634
  C      -7.272699      3.486093      5.120525
  O      -7.590643      2.634977      3.986429
  C      -8.831617      2.639843      3.495640
  N      -9.877285      2.934032      4.252366
  C     -11.103125      2.809825      3.679661
  N     -11.393745      2.450287      2.442937
  C     -10.315001      2.193710      1.636565
  C     -10.501738      1.840153      0.278850
  C      -9.389035      1.609975     -0.501193
  C      -8.100101      1.738351      0.069468
  N      -7.882355      2.057321      1.338669
  C      -8.975354      2.274802      2.110563
  C      -1.914180     -0.649206      4.403669
  C      -1.371649     -0.864996      2.963673
  C      -2.257222     -1.849091      2.201254
  O      -2.165686     -1.710021      0.753594
  C      -3.023461     -0.857562      0.190248
  N      -3.776340     -0.067363      0.932795
  C      -4.688246      0.712473      0.307844
  N      -4.914093      0.791377     -0.988746
  C      -4.121478     -0.003170     -1.776511
  C      -4.286929     -0.006226     -3.178619
  C      -3.482713     -0.825247     -3.943129
  C      -2.520628     -1.638555     -3.306407
  N      -2.336545     -1.673285     -1.997547
  C      -3.124048     -0.867105     -1.243101
  C      -5.966066      0.175089      6.751382
  C      -5.728619     -1.305622      7.107558
  C      -6.726873     -2.242789      6.452386
  O      -6.414141     -2.362984      5.037055
  C      -7.264296     -1.885173      4.127563
  N      -8.366711     -1.251854      4.476521
  C      -9.165138     -0.801057      3.477829
  N      -8.978468     -0.910708      2.180736
  C      -7.838224     -1.562060      1.802195
  C      -7.527002     -1.720557      0.432749
  C      -6.385755     -2.403948      0.082166
  C      -5.571648     -2.934151      1.099897
  N      -5.814614     -2.791488      2.395812
  C      -6.924540     -2.103127      2.743381
  H      -4.707189      5.095383      3.397385
  H      -5.440985      3.499156      3.082998
  H      -6.207160      5.312077      5.452515
  H      -7.069582      5.250037      3.908930
  H      -8.202746      3.803005      5.611028
  H      -6.683712      2.863358      5.807724
  H     -11.948316      3.037032      4.338436
  H     -11.517659      1.760704     -0.110041
  H      -9.483019      1.331370     -1.552163
  H      -7.210527      1.568484     -0.547748
  H      -1.215479     -1.090989      5.137288
  H      -2.858631     -1.201853      4.512410
  H      -0.341070     -1.248984      2.988244
  H      -1.352024      0.100474      2.440408
  H      -3.306737     -1.733347      2.498859
  H      -1.941691     -2.886588      2.372413
  H      -5.317436      1.321991      0.967170
  H      -5.049280      0.638946     -3.612762
  H      -3.579228     -0.856621     -5.026678
  H      -1.877416     -2.290954     -3.903425
  H      -6.449914      0.242235      5.769533
  H      -6.658472      0.621654      7.489713
  H      -4.714360     -1.592059      6.790233
  H      -5.781873     -1.464334      8.194980
  H      -7.761722     -1.900106      6.569861
  H      -6.631065     -3.261329      6.847229
  H     -10.066869     -0.273287      3.803587
  H      -8.196808     -1.292789     -0.304306
  H      -6.098603     -2.534410     -0.962733
  H      -4.671699     -3.492583      0.830112
  N      -4.941405      0.879906      3.909092
96
Coordinates from ORCA-job orca E -6477.177067597423
  N      -4.142317      3.587935      4.759042
  Mo     -3.914802      1.619210      5.030848
  N      -4.765893      0.986373      6.708670
  C      -4.117309      1.186580      8.000267
  C      -3.349846      2.508284      8.032566
  N      -2.502599      2.639196      6.843022
  C      -2.309396      4.017527      6.384220
  C      -3.562583      4.548417      5.695549
  C      -1.274644      1.834080      6.842550
  C      -0.972366      1.389893      5.408277
  N      -2.140104      0.734455      4.814305
  H      -3.286350      5.473210      5.152329
  H      -4.302009      4.858325      6.461366
  H      -1.477988      4.016264      5.665609
  H      -2.023821      4.690829      7.216891
  H      -0.105288      0.708300      5.410603
  H      -0.670617      2.268744      4.809898
  H      -1.452304      0.943760      7.461994
  H      -0.419562      2.388908      7.278821
  H      -4.870909      1.194454      8.809229
  H      -3.427902      0.348735      8.227869
  H      -4.077580      3.331908      8.001845
  H      -2.768056      2.603631      8.970462
  C      -5.118751      4.220986      3.871953
  C      -6.416740      4.658242      4.579943
  C      -7.248244      3.486810      5.074979
  O      -7.564742      2.657939      3.924345
  C      -8.808313      2.649269      3.447689
  N      -9.850576      2.943657      4.210664
  C     -11.080714      2.810932      3.649454
  N     -11.379854      2.439807      2.419460
  C     -10.304686      2.180031      1.606294
  C     -10.501169      1.814043      0.254381
  C      -9.393133      1.585717     -0.534254
  C      -8.099127      1.727137      0.021921
  N      -7.872449      2.056814      1.286632
  C      -8.960813      2.272447      2.066791
  C      -1.923786     -0.646371      4.390286
  C      -1.394362     -0.817637      2.938647
  C      -2.257592     -1.821069      2.176716
  O      -2.169689     -1.681965      0.728667
  C      -3.039580     -0.838362      0.169325
  N      -3.790358     -0.053485      0.918387
  C      -4.712747      0.722207      0.301027
  N      -4.951834      0.800611     -0.995764
  C      -4.164051      0.009252     -1.791115
  C      -4.346162      0.004422     -3.193588
  C      -3.546948     -0.811998     -3.966247
  C      -2.572137     -1.620309     -3.337224
  N      -2.372049     -1.652880     -2.028046
  C      -3.155105     -0.849676     -1.265376
  C      -5.978403      0.179612      6.758816
  C      -5.720445     -1.296904      7.123909
  C      -6.708028     -2.254086      6.480465
  O      -6.398967     -2.383394      5.063557
  C      -7.249437     -1.907826      4.152852
  N      -8.351718     -1.271563      4.500078
  C      -9.148583     -0.818026      3.498979
  N      -8.959807     -0.925199      2.200417
  C      -7.818151     -1.578164      1.824068
  C      -7.502949     -1.730669      0.452818
  C      -6.361302     -2.417510      0.104667
  C      -5.549569     -2.956184      1.127175
  N      -5.795805     -2.817220      2.424728
  C      -6.906488     -2.125881      2.768955
  H      -4.658768      5.113652      3.404321
  H      -5.377958      3.514657      3.071708
  H      -6.186407      5.310718      5.438479
  H      -7.021812      5.258438      3.880068
  H      -8.178774      3.802056      5.562682
  H      -6.670963      2.845851      5.755992
  H     -11.922651      3.041104      4.313522
  H     -11.521387      1.725229     -0.123606
  H      -9.495808      1.299072     -1.581559
  H      -7.213022      1.558748     -0.601216
  H      -1.221709     -1.113995      5.104635
  H      -2.869845     -1.198382      4.487248
  H      -0.349385     -1.162170      2.939084
  H      -1.421997      0.156742      2.432485
  H      -3.309423     -1.725062      2.474044
  H      -1.921720     -2.852150      2.348990
  H      -5.337170      1.329413      0.965347
  H      -5.117384      0.646032     -3.621222
  H      -3.656521     -0.845166     -5.050633
  H      -1.932033     -2.270533     -3.941381
  H      -6.452528      0.236942      5.769926
  H      -6.686921      0.617937      7.488521
  H      -4.703855     -1.572822      6.802813
  H      -5.765120     -1.448466      8.214028
  H      -7.747679     -1.925302      6.599349
  H      -6.594688     -3.269018      6.884198
  H     -10.051286     -0.291034      3.822859
  H      -8.170098     -1.293595     -0.289490
  H      -6.071904     -2.544061     -0.941678
  H      -4.648609     -3.516383      0.860085
  N      -4.930910      0.888992      3.922649
96
Coordinates from ORCA-job orca E -6477.178840150569
  N      -4.107530      3.594891      4.765537
  Mo     -3.910248      1.623324      5.054989
  N      -4.787101      1.005357      6.725987
  C      -4.150369      1.205884      8.023881
  C      -3.367113      2.517949      8.057890
  N      -2.509153      2.634282      6.873297
  C      -2.295189      4.010248      6.412812
  C      -3.539224      4.549963      5.713545
  C      -1.290854      1.814114      6.890188
  C      -0.970829      1.363794      5.462800
  N      -2.138582      0.725750      4.851853
  H      -3.259147      5.479913      5.181154
  H      -4.287517      4.851979      6.474515
  H      -1.458972      3.995859      5.699445
  H      -2.008147      4.682979      7.245858
  H      -0.115495      0.667678      5.483046
  H      -0.642685      2.235138      4.867702
  H      -1.492472      0.925855      7.504549
  H      -0.436669      2.356413      7.342043
  H      -4.913863      1.228391      8.823399
  H      -3.475001      0.360595      8.264667
  H      -4.084163      3.350358      8.019844
  H      -2.789653      2.608857      8.999206
  C      -5.072905      4.226630      3.866731
  C      -6.381774      4.663135      4.555719
  C      -7.229206      3.497011      5.036785
  O      -7.557237      2.687637      3.875638
  C      -8.806701      2.668484      3.419252
  N      -9.838841      2.970143      4.189877
  C     -11.075417      2.834073      3.643126
  N     -11.390539      2.450621      2.421667
  C     -10.325662      2.179843      1.600341
  C     -10.538215      1.799105      0.255140
  C      -9.440689      1.562064     -0.543380
  C      -8.140495      1.710469     -0.003782
  N      -7.899617      2.053686      1.254898
  C      -8.977185      2.276975      2.044617
  C      -1.926499     -0.641488      4.387470
  C      -1.410867     -0.769734      2.927623
  C      -2.245023     -1.795551      2.164491
  O      -2.159408     -1.654105      0.715786
  C      -3.038883     -0.822328      0.153262
  N      -3.795322     -0.042853      0.899179
  C      -4.723447      0.722999      0.278324
  N      -4.964671      0.794393     -1.019764
  C      -4.172839      0.007236     -1.811659
  C      -4.359268     -0.005922     -3.214328
  C      -3.555085     -0.817846     -3.984740
  C      -2.571408     -1.614201     -3.352857
  N      -2.368204     -1.639508     -2.042644
  C      -3.156099     -0.840321     -1.282294
  C      -5.984745      0.176346      6.763300
  C      -5.700105     -1.296294      7.123291
  C      -6.673881     -2.268398      6.480511
  O      -6.369211     -2.394852      5.061005
  C      -7.223939     -1.916014      4.155555
  N      -8.321524     -1.273559      4.512853
  C      -9.129118     -0.820093      3.519379
  N      -8.956844     -0.934443      2.219935
  C      -7.818881     -1.592091      1.832903
  C      -7.521651     -1.751066      0.460168
  C      -6.382857     -2.440270      0.102291
  C      -5.554725     -2.973219      1.116186
  N      -5.784451     -2.828735      2.413734
  C      -6.893837     -2.137155      2.768230
  H      -4.612063      5.120906      3.403232
  H      -5.317050      3.519390      3.065514
  H      -6.163836      5.314988      5.416050
  H      -6.974117      5.264557      3.847744
  H      -8.156518      3.819446      5.526754
  H      -6.663346      2.839053      5.710571
  H     -11.908278      3.073940      4.313081
  H     -11.563091      1.706475     -0.110083
  H      -9.557227      1.263678     -1.586844
  H      -7.260793      1.535545     -0.632354
  H      -1.219836     -1.132023      5.081384
  H      -2.873915     -1.192553      4.473501
  H      -0.352137     -1.068136      2.906652
  H      -1.490743      0.210239      2.438955
  H      -3.299373     -1.725364      2.459945
  H      -1.883652     -2.818219      2.337079
  H      -5.354434      1.325889      0.939256
  H      -5.138369      0.625756     -3.643446
  H      -3.667272     -0.857016     -5.069578
  H      -1.926864     -2.261293     -3.955826
  H      -6.451890      0.228172      5.770567
  H      -6.708533      0.597621      7.489091
  H      -4.679601     -1.554541      6.796018
  H      -5.736215     -1.450632      8.213866
  H      -7.719354     -1.956163      6.603189
  H      -6.542245     -3.282406      6.883207
  H     -10.027035     -0.285935      3.852721
  H      -8.199506     -1.314110     -0.276827
  H      -6.107246     -2.569916     -0.945155
  H      -4.653927     -3.531355      0.841665
  N      -4.912223      0.893648      3.933951
96
Coordinates from ORCA-job orca E -6477.180463103702
  N      -4.067036      3.598914      4.774980
  Mo     -3.903686      1.626360      5.082617
  N      -4.805939      1.024731      6.744571
  C      -4.179819      1.222954      8.047671
  C      -3.379006      2.524062      8.085336
  N      -2.509242      2.627391      6.907687
  C      -2.274928      3.999261      6.446093
  C      -3.507403      4.548583      5.735185
  C      -1.300923      1.792948      6.940772
  C      -0.966715      1.336097      5.518214
  N      -2.136408      0.716505      4.892138
  H      -3.218545      5.480753      5.211640
  H      -4.264810      4.848067      6.487610
  H      -1.434992      3.971476      5.737870
  H      -1.985008      4.670872      7.278616
  H      -0.123865      0.625071      5.552923
  H      -0.612585      2.200450      4.926813
  H      -1.523136      0.907118      7.551732
  H      -0.446953      2.324613      7.405703
  H      -4.951705      1.260488      8.838691
  H      -3.520078      0.369057      8.299773
  H      -4.083659      3.366244      8.041744
  H      -2.807809      2.607804      9.031239
  C      -5.012654      4.237398      3.858062
  C      -6.331500      4.675151      4.524110
  C      -7.194026      3.510610      4.980256
  O      -7.523592      2.724910      3.804114
  C      -8.778378      2.687160      3.367425
  N      -9.802091      2.985832      4.150373
  C     -11.045147      2.836256      3.622082
  N     -11.374679      2.437662      2.409545
  C     -10.319540      2.164157      1.576055
  C     -10.547811      1.761797      0.239987
  C      -9.460327      1.520371     -0.570842
  C      -8.154325      1.686296     -0.052656
  N      -7.899292      2.050554      1.197560
  C      -8.966114      2.278000      1.999492
  C      -1.930237     -0.635741      4.382500
  C      -1.434859     -0.716337      2.913511
  C      -2.234939     -1.766126      2.149121
  O      -2.158767     -1.614979      0.700173
  C      -3.062236     -0.801200      0.145525
  N      -3.835256     -0.044319      0.898353
  C      -4.783932      0.703805      0.284922
  N      -5.030449      0.777965     -1.012182
  C      -4.223660      0.012603     -1.810669
  C      -4.413618      0.003183     -3.212771
  C      -3.594815     -0.787502     -3.989935
  C      -2.591962     -1.566011     -3.365499
  N      -2.383185     -1.593413     -2.056352
  C      -3.185589     -0.814922     -1.289454
  C      -5.994371      0.181657      6.768358
  C      -5.693668     -1.288548      7.125416
  C      -6.659358     -2.272988      6.489238
  O      -6.359956     -2.401659      5.068585
  C      -7.218238     -1.926994      4.164407
  N      -8.316812     -1.287601      4.522518
  C      -9.129750     -0.842566      3.529109
  N      -8.962057     -0.964731      2.229002
  C      -7.822233     -1.618276      1.841567
  C      -7.529601     -1.785310      0.468111
  C      -6.385918     -2.466319      0.110362
  C      -5.547705     -2.982406      1.124480
  N      -5.775034     -2.833586      2.422407
  C      -6.890198     -2.150904      2.777042
  H      -4.541954      5.132848      3.404567
  H      -5.241618      3.532527      3.048507
  H      -6.127473      5.320009      5.393965
  H      -6.906924      5.285689      3.808263
  H      -8.119458      3.834468      5.470234
  H      -6.640838      2.835266      5.648525
  H     -11.870157      3.077841      4.301480
  H     -11.576795      1.655797     -0.108489
  H      -9.590209      1.204729     -1.607526
  H      -7.280967      1.507768     -0.689431
  H      -1.215657     -1.149752      5.051250
  H      -2.877722     -1.187557      4.460852
  H      -0.363184     -0.962414      2.867072
  H      -1.573825      0.266978      2.445409
  H      -3.290823     -1.732332      2.446737
  H      -1.839297     -2.776989      2.316940
  H      -5.423511      1.291554      0.950386
  H      -5.207349      0.620642     -3.635855
  H      -3.709686     -0.823429     -5.074369
  H      -1.936074     -2.196305     -3.973972
  H      -6.453847      0.232929      5.772241
  H      -6.729643      0.589552      7.490053
  H      -4.672898     -1.535436      6.791183
  H      -5.720844     -1.442910      8.216268
  H      -7.707710     -1.972949      6.615907
  H      -6.513407     -3.284798      6.892879
  H     -10.027154     -0.310185      3.863079
  H      -8.214159     -1.361427     -0.268699
  H      -6.113857     -2.602413     -0.937439
  H      -4.641758     -3.532540      0.850478
  N      -4.897016      0.900102      3.952386
96
Coordinates from ORCA-job orca E -6477.181997211262
  N      -4.038233      3.588201      4.769395
  Mo     -3.908066      1.616584      5.104722
  N      -4.829541      1.038025      6.761712
  C      -4.211302      1.240327      8.067930
  C      -3.394631      2.531138      8.101223
  N      -2.514957      2.615779      6.929413
  C      -2.260973      3.980710      6.456664
  C      -3.481545      4.538721      5.731976
  C      -1.316380      1.768258      6.980989
  C      -0.972378      1.297897      5.564937
  N      -2.145543      0.695720      4.928893
  H      -3.181169      5.466770      5.207774
  H      -4.245867      4.845999      6.474031
  H      -1.418997      3.933842      5.751254
  H      -1.965548      4.656435      7.283920
  H      -0.142442      0.572422      5.614200
  H      -0.594561      2.152548      4.972970
  H      -1.554811      0.888024      7.594884
  H      -0.461432      2.292972      7.452532
  H      -4.988995      1.296208      8.852840
  H      -3.565659      0.379193      8.333694
  H      -4.087928      3.382878      8.049989
  H      -2.829445      2.611904      9.050899
  C      -4.964920      4.229115      3.835411
  C      -6.285932      4.683704      4.485640
  C      -7.167416      3.532057      4.936803
  O      -7.515002      2.757439      3.758952
  C      -8.779226      2.705698      3.351558
  N      -9.785143      3.011845      4.153164
  C     -11.038851      2.856512      3.652773
  N     -11.394189      2.443103      2.452362
  C     -10.358468      2.157352      1.599910
  C     -10.614810      1.735933      0.274690
  C      -9.545548      1.481618     -0.556429
  C      -8.230195      1.651819     -0.068284
  N      -7.949090      2.034862      1.171444
  C      -8.997216      2.276761      1.993062
  C      -1.944756     -0.640436      4.374577
  C      -1.460810     -0.672274      2.900942
  C      -2.217789     -1.743564      2.124515
  O      -2.128259     -1.582039      0.677650
  C      -3.041538     -0.784163      0.117346
  N      -3.838098     -0.045873      0.865469
  C      -4.794239      0.686254      0.243778
  N      -5.029472      0.758366     -1.056167
  C      -4.199993      0.010468     -1.849179
  C      -4.378310     -0.002530     -3.253809
  C      -3.536096     -0.775565     -4.024899
  C      -2.521014     -1.532676     -3.391884
  N      -2.323307     -1.557044     -2.080331
  C      -3.149150     -0.796119     -1.319481
  C      -6.008403      0.181808      6.779367
  C      -5.690331     -1.285605      7.133882
  C      -6.650775     -2.278765      6.504296
  O      -6.357170     -2.403847      5.082237
  C      -7.218863     -1.927610      4.182180
  N      -8.317599     -1.291992      4.545207
  C      -9.135971     -0.849207      3.555140
  N      -8.974529     -0.972753      2.253858
  C      -7.833808     -1.621097      1.861785
  C      -7.547624     -1.788522      0.486274
  C      -6.398106     -2.456258      0.123331
  C      -5.548630     -2.961018      1.134445
  N      -5.772930     -2.817155      2.434372
  C      -6.894063     -2.146343      2.793792
  H      -4.480565      5.117149      3.382765
  H      -5.188195      3.520654      3.026126
  H      -6.084706      5.328378      5.356582
  H      -6.846900      5.299747      3.763002
  H      -8.085210      3.870463      5.432622
  H      -6.623880      2.845271      5.601208
  H     -11.847961      3.107684      4.346322
  H     -11.650203      1.625723     -0.049900
  H      -9.697681      1.152163     -1.585833
  H      -7.369790      1.460815     -0.718346
  H      -1.224925     -1.176980      5.020431
  H      -2.892902     -1.193721      4.441191
  H      -0.379164     -0.865631      2.840599
  H      -1.653330      0.312011      2.452586
  H      -3.278179     -1.744574      2.409311
  H      -1.793207     -2.742481      2.292624
  H      -5.451549      1.261355      0.904040
  H      -5.183015      0.597557     -3.683442
  H      -3.641422     -0.813793     -5.110860
  H      -1.846670     -2.148883     -3.995245
  H      -6.463911      0.230101      5.781824
  H      -6.751830      0.578361      7.499119
  H      -4.670783     -1.521746      6.789957
  H      -5.706058     -1.440715      8.224757
  H      -7.700517     -1.988149      6.636662
  H      -6.492933     -3.289578      6.905510
  H     -10.032414     -0.320099      3.893852
  H      -8.240441     -1.374699     -0.246838
  H      -6.129511     -2.589922     -0.926709
  H      -4.636372     -3.498249      0.856457
  N      -4.895679      0.888992      3.968945
96
Coordinates from ORCA-job orca E -6477.183480750251
  N      -4.000745      3.582355      4.771899
  Mo     -3.901650      1.613217      5.128373
  N      -4.846959      1.053888      6.776620
  C      -4.238821      1.257004      8.087686
  C      -3.406475      2.538004      8.121729
  N      -2.515920      2.607937      6.956986
  C      -2.242887      3.967109      6.477293
  C      -3.450930      4.532911      5.738773
  C      -1.325752      1.749728      7.025840
  C      -0.971133      1.264041      5.617992
  N      -2.146260      0.679023      4.972173
  H      -3.139064      5.457161      5.215485
  H      -4.222293      4.845972      6.470539
  H      -1.398181      3.904618      5.776562
  H      -1.943913      4.644743      7.301776
  H      -0.155393      0.523718      5.683925
  H      -0.570365      2.106847      5.024170
  H      -1.577305      0.875431      7.642829
  H      -0.470941      2.269221      7.502851
  H      -5.023628      1.328306      8.864387
  H      -3.607611      0.388854      8.365815
  H      -4.089407      3.397954      8.064059
  H      -2.848047      2.614918      9.075543
  C      -4.905209      4.225467      3.817179
  C      -6.234080      4.694830      4.440416
  C      -7.137411      3.555821      4.879694
  O      -7.495094      2.796987      3.695311
  C      -8.766600      2.725384      3.314184
  N      -9.760081      3.029958      4.131882
  C     -11.022183      2.861900      3.656096
  N     -11.396507      2.434018      2.466945
  C     -10.374549      2.144999      1.599265
  C     -10.651868      1.704389      0.285036
  C      -9.596037      1.444655     -0.561939
  C      -8.272989      1.628306     -0.099646
  N      -7.972497      2.029574      1.129136
  C      -9.006847      2.278018      1.965522
  C      -1.951348     -0.638941      4.376134
  C      -1.489704     -0.623260      2.897232
  C      -2.206729     -1.717791      2.116856
  O      -2.124010     -1.546574      0.670508
  C      -3.058511     -0.771069      0.112507
  N      -3.879800     -0.061417      0.861793
  C      -4.850234      0.651026      0.240164
  N      -5.079054      0.727130     -1.059610
  C      -4.224799      0.008350     -1.852910
  C      -4.392075      0.002647     -3.257865
  C      -3.523001     -0.739088     -4.029835
  C      -2.492814     -1.473142     -3.397306
  N      -2.304511     -1.503971     -2.085617
  C      -3.156733     -0.773560     -1.324004
  C      -6.016385      0.183683      6.784814
  C      -5.679442     -1.280582      7.131421
  C      -6.631571     -2.282876      6.503995
  O      -6.341541     -2.406059      5.081178
  C      -7.206687     -1.929509      4.184662
  N      -8.304017     -1.293809      4.552962
  C      -9.131119     -0.857311      3.567901
  N      -8.981480     -0.989366      2.266497
  C      -7.842117     -1.637373      1.868862
  C      -7.569919     -1.816296      0.492674
  C      -6.420060     -2.479789      0.123795
  C      -5.555187     -2.967778      1.129064
  N      -5.767346     -2.815644      2.428961
  C      -6.890744     -2.151263      2.794934
  H      -4.404304      5.106690      3.370710
  H      -5.117440      3.514942      3.007464
  H      -6.041127      5.337889      5.313920
  H      -6.774956      5.316046      3.707898
  H      -8.050278      3.906764      5.376276
  H      -6.607019      2.857183      5.542729
  H     -11.820187      3.114109      4.362139
  H     -11.692275      1.583185     -0.019224
  H      -9.765369      1.100394     -1.583392
  H      -7.421667      1.432664     -0.760562
  H      -1.223425     -1.195636      4.994608
  H      -2.899619     -1.191821      4.437093
  H      -0.400410     -0.758595      2.816301
  H      -1.743420      0.355707      2.469060
  H      -3.266153     -1.756863      2.402544
  H      -1.747141     -2.701765      2.281025
  H      -5.526860      1.204532      0.900962
  H      -5.209170      0.583955     -3.687196
  H      -3.618506     -0.770092     -5.116012
  H      -1.797069     -2.064432     -4.001239
  H      -6.467769      0.231405      5.786074
  H      -6.767423      0.565704      7.503897
  H      -4.659388     -1.502373      6.779115
  H      -5.685853     -1.439585      8.221310
  H      -7.683989     -2.003396      6.639529
  H      -6.461543     -3.291579      6.903655
  H     -10.025348     -0.327059      3.912076
  H      -8.273302     -1.412538     -0.235992
  H      -6.162023     -2.620730     -0.927180
  H      -4.640562     -3.497997      0.845630
  N      -4.877777      0.889674      3.980533
96
Coordinates from ORCA-job orca E -6477.184846505286
  N      -3.967102      3.572964      4.776409
  Mo     -3.899199      1.607747      5.152625
  N      -4.864764      1.068994      6.795015
  C      -4.264164      1.271906      8.109446
  C      -3.415367      2.542244      8.142492
  N      -2.516545      2.596526      6.983530
  C      -2.224972      3.949169      6.496840
  C      -3.420904      4.523393      5.745924
  C      -1.335980      1.726704      7.066747
  C      -0.974671      1.226039      5.666083
  N      -2.152866      0.658900      5.011884
  H      -3.095233      5.442486      5.222002
  H      -4.197287      4.845577      6.468056
  H      -1.378045      3.871485      5.800376
  H      -1.921587      4.628260      7.318275
  H      -0.174386      0.470249      5.746515
  H      -0.551624      2.057331      5.070507
  H      -1.599861      0.858728      7.687827
  H      -0.479298      2.240490      7.546691
  H      -5.054158      1.359000      8.879225
  H      -3.647717      0.396884      8.398539
  H      -4.087209      3.410545      8.079060
  H      -2.862231      2.615416      9.099453
  C      -4.847777      4.220446      3.802002
  C      -6.182234      4.708174      4.397647
  C      -7.107672      3.582340      4.824237
  O      -7.471907      2.837255      3.633545
  C      -8.749792      2.742660      3.278886
  N      -9.730722      3.045874      4.112637
  C     -11.000685      2.863774      3.662878
  N     -11.393816      2.420483      2.485665
  C     -10.385922      2.127657      1.602895
  C     -10.685473      1.666086      0.300597
  C      -9.644626      1.398179     -0.562132
  C      -8.313755      1.594192     -0.126796
  N      -7.991879      2.016915      1.089733
  C      -9.011845      2.274468      1.941208
  C      -1.963745     -0.639183      4.370708
  C      -1.522920     -0.571498      2.888321
  C      -2.195162     -1.687764      2.099710
  O      -2.113422     -1.507422      0.654615
  C      -3.064250     -0.751868      0.097576
  N      -3.904827     -0.067495      0.848189
  C      -4.888369      0.627886      0.227153
  N      -5.114897      0.706720     -1.072789
  C      -4.242349      0.012390     -1.867205
  C      -4.405702      0.010804     -3.272715
  C      -3.516782     -0.704170     -4.046249
  C      -2.470364     -1.415683     -3.414653
  N      -2.285261     -1.450321     -2.102436
  C      -3.157470     -0.746621     -1.339310
  C      -6.029372      0.191601      6.797833
  C      -5.682047     -1.271093      7.139990
  C      -6.629783     -2.279385      6.515748
  O      -6.340073     -2.406076      5.092092
  C      -7.206027     -1.933188      4.193816
  N      -8.306660     -1.302172      4.560892
  C      -9.136943     -0.873331      3.575153
  N      -8.988934     -1.010779      2.273555
  C      -7.846195     -1.653695      1.877070
  C      -7.577046     -1.840675      0.500671
  C      -6.422110     -2.495742      0.132571
  C      -5.548633     -2.966865      1.138702
  N      -5.759323     -2.809518      2.438647
  C      -6.888984     -2.155293      2.804053
  H      -4.326692      5.092983      3.361836
  H      -5.052890      3.508334      2.992030
  H      -5.996124      5.349300      5.274083
  H      -6.701522      5.335273      3.655009
  H      -8.016267      3.945956      5.318359
  H      -6.592209      2.872871      5.488330
  H     -11.787075      3.117381      4.381453
  H     -11.730908      1.534069      0.017630
  H      -9.832043      1.037318     -1.575141
  H      -7.473623      1.390568     -0.799372
  H      -1.228039     -1.216607      4.960361
  H      -2.911830     -1.193178      4.423725
  H      -0.429129     -0.646060      2.790348
  H      -1.837617      0.399389      2.482758
  H      -3.253571     -1.764912      2.382226
  H      -1.701696     -2.655673      2.261441
  H      -5.575772      1.165787      0.888808
  H      -5.235699      0.574017     -3.701425
  H      -3.608431     -0.731055     -5.133016
  H      -1.758329     -1.985325     -4.019783
  H      -6.478064      0.240055      5.798181
  H      -6.784627      0.565446      7.516844
  H      -4.662286     -1.485508      6.780847
  H      -5.681227     -1.431289      8.230168
  H      -7.683949     -2.005098      6.651743
  H      -6.453178     -3.286222      6.918157
  H     -10.033679     -0.347039      3.918950
  H      -8.287041     -1.449618     -0.228132
  H      -6.166455     -2.642266     -0.918571
  H      -4.628610     -3.488391      0.855613
  N      -4.868433      0.890406      3.994220
96
Coordinates from ORCA-job orca E -6477.186077066232
  N      -3.941622      3.558330      4.775778
  Mo     -3.902980      1.597983      5.173527
  N      -4.884186      1.081827      6.813983
  C      -4.288161      1.288319      8.130292
  C      -3.424704      2.548826      8.158274
  N      -2.519814      2.584448      7.003510
  C      -2.210820      3.929557      6.506305
  C      -3.395663      4.510793      5.743224
  C      -1.349512      1.702485      7.100090
  C      -0.984449      1.184557      5.706828
  N      -2.166189      0.633875      5.046255
  H      -3.055881      5.422392      5.215320
  H      -4.174888      4.846085      6.456338
  H      -1.362090      3.835207      5.813627
  H      -1.902376      4.612330      7.323054
  H      -0.200309      0.413453      5.801783
  H      -0.539539      2.002986      5.108430
  H      -1.625381      0.842858      7.727891
  H      -0.489458      2.211014      7.579828
  H      -5.081775      1.391618      8.894471
  H      -3.684185      0.408373      8.431135
  H      -4.086122      3.424821      8.087479
  H      -2.875456      2.621339      9.117499
  C      -4.798482      4.208321      3.782691
  C      -6.135179      4.720265      4.353017
  C      -7.085386      3.612066      4.771437
  O      -7.457814      2.876751      3.576934
  C      -8.740527      2.758144      3.248371
  N      -9.709741      3.057785      4.096966
  C     -10.985545      2.860623      3.671895
  N     -11.394888      2.404112      2.505634
  C     -10.399423      2.110807      1.608930
  C     -10.717049      1.634045      0.317087
  C      -9.688461      1.364897     -0.560522
  C      -8.351708      1.572199     -0.149420
  N      -8.013107      2.010118      1.056146
  C      -9.020955      2.271664      1.921394
  C      -1.980525     -0.643055      4.362380
  C      -1.559158     -0.525249      2.879268
  C      -2.178160     -1.663699      2.080017
  O      -2.095910     -1.472000      0.636475
  C      -3.063255     -0.737122      0.079766
  N      -3.924543     -0.079158      0.830802
  C      -4.918761      0.601408      0.209822
  N      -5.140823      0.684037     -1.090587
  C      -4.248925      0.014822     -1.885311
  C      -4.405471      0.019654     -3.291461
  C      -3.494133     -0.665665     -4.066095
  C      -2.432592     -1.354837     -3.434672
  N      -2.253891     -1.395968     -2.121693
  C      -3.148310     -0.721625     -1.357561
  C      -6.042233      0.194927      6.815155
  C      -5.681022     -1.265983      7.151829
  C      -6.624252     -2.281748      6.532146
  O      -6.337066     -2.407255      5.108416
  C      -7.204351     -1.935354      4.212089
  N      -8.306697     -1.308075      4.580372
  C      -9.140469     -0.882769      3.595989
  N      -8.995801     -1.022198      2.294236
  C      -7.851391     -1.661597      1.896676
  C      -7.587586     -1.853554      0.519970
  C      -6.430389     -2.503510      0.150181
  C      -5.548320     -2.963689      1.155537
  N      -5.754596     -2.803266      2.455502
  C      -6.888026     -2.155822      2.822252
  H      -4.256051      5.068501      3.344872
  H      -5.000872      3.492586      2.975306
  H      -5.952273      5.361996      5.229820
  H      -6.632355      5.352152      3.599684
  H      -7.989401      3.992733      5.260919
  H      -6.587267      2.892890      5.439117
  H     -11.761282      3.112892      4.402562
  H     -11.766090      1.491789      0.053524
  H      -9.890006      0.993712     -1.566069
  H      -7.520847      1.365541     -0.833082
  H      -1.236002     -1.237369      4.923343
  H      -2.927254     -1.200072      4.408130
  H      -0.464079     -0.534921      2.769126
  H      -1.935285      0.432150      2.494295
  H      -3.234213     -1.784591      2.356900
  H      -1.646631     -2.611644      2.239653
  H      -5.619011      1.122716      0.871838
  H      -5.247684      0.564562     -3.720125
  H      -3.579469     -0.686042     -5.153491
  H      -1.702219     -1.900284     -4.040589
  H      -6.491974      0.242293      5.815447
  H      -6.799672      0.560569      7.536074
  H      -4.662492     -1.471015      6.784073
  H      -5.670050     -1.427985      8.241505
  H      -7.679763     -2.015224      6.670645
  H      -6.439232     -3.286849      6.934336
  H     -10.039238     -0.361096      3.940835
  H      -8.304187     -1.469870     -0.207937
  H      -6.179092     -2.653212     -0.901509
  H      -4.625097     -3.478969      0.870836
  N      -4.868374      0.885160      4.008889
96
Coordinates from ORCA-job orca E -6477.187166885091
  N      -3.918345      3.546285      4.778077
  Mo     -3.908990      1.590660      5.193012
  N      -4.903342      1.097798      6.834791
  C      -4.308997      1.306105      8.151393
  C      -3.429241      2.555514      8.172839
  N      -2.521718      2.571573      7.019888
  C      -2.193736      3.909028      6.513730
  C      -3.368687      4.499027      5.742589
  C      -1.363798      1.674651      7.127174
  C      -0.998306      1.138255      5.741709
  N      -2.184835      0.606046      5.076234
  H      -3.015691      5.403802      5.211575
  H      -4.147383      4.846898      6.449821
  H      -1.344511      3.798548      5.824112
  H      -1.878573      4.593498      7.326130
  H      -0.232947      0.350312      5.851762
  H      -0.530040      1.941606      5.140045
  H      -1.653632      0.824806      7.762005
  H      -0.498379      2.175486      7.605245
  H      -5.104629      1.426011      8.911136
  H      -3.718090      0.420794      8.462063
  H      -4.078766      3.439787      8.095629
  H      -2.880735      2.626695      9.132403
  C      -4.752653      4.199080      3.768420
  C      -6.090202      4.735260      4.313643
  C      -7.064246      3.645120      4.723138
  O      -7.442506      2.919959      3.523381
  C      -8.728929      2.772571      3.221517
  N      -9.687259      3.066719      4.084506
  C     -10.968126      2.851702      3.683940
  N     -11.392778      2.381919      2.528373
  C     -10.409163      2.089164      1.618358
  C     -10.745112      1.595254      0.336997
  C      -9.730048      1.321732     -0.553965
  C      -8.387685      1.541350     -0.166446
  N      -8.031570      1.998842      1.027427
  C      -9.026775      2.265686      1.905766
  C      -2.004022     -0.648766      4.351479
  C      -1.599297     -0.483335      2.870499
  C      -2.164726     -1.640039      2.057885
  O      -2.078802     -1.437386      0.616120
  C      -3.057047     -0.718881      0.058395
  N      -3.935226     -0.083364      0.808765
  C      -4.935795      0.586914      0.187005
  N      -5.152801      0.673660     -1.114174
  C      -4.246237      0.024128     -1.908334
  C      -4.397218      0.034088     -3.315257
  C      -3.469147     -0.627387     -4.090152
  C      -2.396776     -1.298563     -3.457945
  N      -2.223520     -1.345175     -2.143993
  C      -3.134580     -0.694628     -1.379569
  C      -6.056805      0.204849      6.838039
  C      -5.685308     -1.254922      7.168290
  C      -6.625032     -2.275691      6.551468
  O      -6.338100     -2.403687      5.127051
  C      -7.207601     -1.937604      4.229658
  N      -8.314828     -1.318577      4.597664
  C      -9.152651     -0.902272      3.613363
  N      -9.008568     -1.044960      2.311769
  C      -7.859295     -1.675576      1.914274
  C      -7.597311     -1.871618      0.537391
  C      -6.434025     -2.509083      0.166627
  C      -5.543508     -2.952065      1.171751
  N      -5.749010     -2.789872      2.472204
  C      -6.889245     -2.155956      2.839451
  H      -4.189959      5.046371      3.331343
  H      -4.954306      3.479671      2.964447
  H      -5.910727      5.378471      5.189820
  H      -6.564816      5.370217      3.549027
  H      -7.964460      4.042452      5.205883
  H      -6.585811      2.915961      5.394804
  H     -11.733672      3.101752      4.425969
  H     -11.797586      1.442206      0.092472
  H      -9.946324      0.936547     -1.552118
  H      -7.567554      1.328261     -0.860169
  H      -1.253202     -1.260909      4.884856
  H      -2.951104     -1.205896      4.387838
  H      -0.506226     -0.431109      2.753828
  H      -2.031179      0.457809      2.504161
  H      -3.217902     -1.802172      2.325638
  H      -1.598802     -2.568064      2.216824
  H      -5.644521      1.096630      0.848486
  H      -5.248577      0.563901     -3.744318
  H      -3.549537     -0.642623     -5.178294
  H      -1.652597     -1.824432     -4.063982
  H      -6.510580      0.252555      5.840523
  H      -6.813207      0.564234      7.563098
  H      -4.667940     -1.453018      6.792625
  H      -5.665433     -1.419397      8.257780
  H      -7.682095     -2.014019      6.690239
  H      -6.434547     -3.279261      6.956382
  H     -10.055543     -0.386202      3.957504
  H      -8.320543     -1.500884     -0.190053
  H      -6.183920     -2.660074     -0.885853
  H      -4.614541     -3.455821      0.886142
  N      -4.873827      0.885083      4.022862
96
Coordinates from ORCA-job orca E -6477.188117299906
  N      -3.899508      3.528471      4.775575
  Mo     -3.916969      1.578991      5.212416
  N      -4.922179      1.108814      6.856079
  C      -4.330370      1.323036      8.172924
  C      -3.437956      2.563280      8.186781
  N      -2.525864      2.559407      7.036967
  C      -2.181373      3.887841      6.519402
  C      -3.345761      4.483730      5.735715
  C      -1.379460      1.649541      7.155877
  C      -1.012076      1.096007      5.776991
  N      -2.202022      0.578720      5.105224
  H      -2.978186      5.379442      5.199304
  H      -4.125512      4.847489      6.434102
  H      -1.330026      3.760600      5.834807
  H      -1.861899      4.576918      7.326545
  H      -0.263722      0.293754      5.901689
  H      -0.521409      1.885150      5.173606
  H      -1.682289      0.810014      7.798295
  H      -0.509417      2.144181      7.632435
  H      -5.128139      1.458264      8.928175
  H      -3.749434      0.434962      8.494981
  H      -4.077213      3.454153      8.100204
  H      -2.892178      2.636289      9.148213
  C      -4.708138      4.183182      3.747650
  C      -6.043213      4.747894      4.269135
  C      -7.044727      3.680742      4.670665
  O      -7.427791      2.963969      3.466559
  C      -8.716405      2.787524      3.190481
  N      -9.664129      3.072795      4.068633
  C     -10.948139      2.839980      3.691186
  N     -11.385825      2.359774      2.544721
  C     -10.413357      2.071262      1.620857
  C     -10.763877      1.566120      0.348198
  C      -9.759721      1.295353     -0.556617
  C      -8.413769      1.526480     -0.190673
  N      -8.044738      1.996533      0.993564
  C      -9.029035      2.263665      1.884725
  C      -2.022008     -0.652869      4.341368
  C      -1.636884     -0.439112      2.863413
  C      -2.144186     -1.611765      2.037040
  O      -2.059304     -1.394668      0.597438
  C      -3.055634     -0.698540      0.042309
  N      -3.954613     -0.093728      0.793940
  C      -4.968293      0.559263      0.173688
  N      -5.182847      0.650676     -1.127252
  C      -4.257380      0.029208     -1.922735
  C      -4.404480      0.045404     -3.329767
  C      -3.455867     -0.584194     -4.106233
  C      -2.366769     -1.229902     -3.475365
  N      -2.196729     -1.282465     -2.161528
  C      -3.128338     -0.663841     -1.395486
  C      -6.068910      0.206357      6.860218
  C      -5.685357     -1.251716      7.184500
  C      -6.621002     -2.277822      6.569839
  O      -6.335273     -2.404394      5.145737
  C      -7.205663     -1.939848      4.249241
  N      -8.314481     -1.324199      4.617730
  C      -9.154466     -0.910871      3.634299
  N      -9.011734     -1.053889      2.333024
  C      -7.861570     -1.682603      1.934999
  C      -7.603946     -1.884166      0.558925
  C      -6.440891     -2.523553      0.188048
  C      -5.545081     -2.960116      1.192421
  N      -5.746123     -2.792059      2.491512
  C      -6.887685     -2.158916      2.859221
  H      -4.123702      5.014999      3.309686
  H      -4.910619      3.459351      2.947295
  H      -5.864835      5.393550      5.144022
  H      -6.493541      5.386432      3.492681
  H      -7.940776      4.099244      5.143229
  H      -6.591130      2.941794      5.349224
  H     -11.704313      3.084059      4.445305
  H     -11.818235      1.403266      0.121402
  H      -9.986841      0.902705     -1.548538
  H      -7.601922      1.313459     -0.895072
  H      -1.262384     -1.278222      4.846390
  H      -2.966963     -1.214496      4.370001
  H      -0.549261     -0.321933      2.740355
  H      -2.126563      0.480948      2.516842
  H      -3.191345     -1.821042      2.296518
  H      -1.539971     -2.515681      2.192937
  H      -5.689560      1.050278      0.835662
  H      -5.269367      0.554513     -3.757602
  H      -3.532649     -0.593310     -5.194491
  H      -1.605973     -1.729468     -4.082483
  H      -6.526379      0.252906      5.864018
  H      -6.825917      0.558165      7.588598
  H      -4.668778     -1.442053      6.802700
  H      -5.657473     -1.418500      8.273187
  H      -7.679062     -2.022408      6.709660
  H      -6.425109     -3.280076      6.974073
  H     -10.059507     -0.401411      3.978699
  H      -8.331410     -1.518323     -0.167674
  H      -6.195081     -2.680775     -0.863161
  H      -4.615870     -3.464553      0.906657
  N      -4.882063      0.876596      4.039855
96
Coordinates from ORCA-job orca E -6477.188919583634
  N      -3.881662      3.510636      4.772768
  Mo     -3.928176      1.566257      5.229104
  N      -4.941715      1.123666      6.878332
  C      -4.348211      1.343725      8.193100
  C      -3.439232      2.571987      8.194721
  N      -2.527406      2.543546      7.044860
  C      -2.162054      3.862044      6.514828
  C      -3.316774      4.467182      5.724359
  C      -1.395682      1.616572      7.174388
  C      -1.031841      1.041305      5.804415
  N      -2.227047      0.541723      5.129961
  H      -2.936716      5.353309      5.180945
  H      -4.092253      4.847495      6.418479
  H      -1.311710      3.715487      5.832865
  H      -1.833724      4.554142      7.315662
  H      -0.303892      0.222944      5.945823
  H      -0.517531      1.811407      5.196393
  H      -1.713824      0.789994      7.825711
  H      -0.518785      2.102184      7.646922
  H      -5.145304      1.497741      8.945606
  H      -3.779558      0.451431      8.525558
  H      -4.065396      3.471245      8.098839
  H      -2.891741      2.646627      9.154722
  C      -4.668049      4.165209      3.728029
  C      -5.998954      4.760855      4.225452
  C      -7.031202      3.720314      4.620577
  O      -7.422318      3.009189      3.414388
  C      -8.710842      2.799393      3.165159
  N      -9.648141      3.075943      4.055886
  C     -10.934569      2.819976      3.701220
  N     -11.384646      2.324953      2.565809
  C     -10.422813      2.040435      1.630647
  C     -10.787444      1.518652      0.368190
  C      -9.794255      1.250182     -0.548482
  C      -8.445118      1.498386     -0.203862
  N      -8.063431      1.986415      0.969386
  C      -9.036884      2.253926      1.871465
  C      -2.050096     -0.667092      4.329786
  C      -1.680342     -0.409345      2.856243
  C      -2.131940     -1.591409      2.011122
  O      -2.043968     -1.356799      0.574132
  C      -3.050095     -0.675916      0.018342
  N      -3.966623     -0.095906      0.768105
  C      -4.983619      0.548453      0.145492
  N      -5.189697      0.647675     -1.156212
  C      -4.248487      0.047598     -1.949797
  C      -4.384956      0.072705     -3.357741
  C      -3.417651     -0.531020     -4.132535
  C      -2.320994     -1.160253     -3.498983
  N      -2.161022     -1.221508     -2.184252
  C      -3.111166     -0.628825     -1.419772
  C      -6.084693      0.217039      6.889341
  C      -5.692285     -1.239876      7.211009
  C      -6.624369     -2.270790      6.599394
  O      -6.337632     -2.400429      5.175135
  C      -7.210577     -1.941807      4.278104
  N      -8.324110     -1.334826      4.646663
  C      -9.167518     -0.928444      3.663204
  N      -9.024046     -1.071550      2.361730
  C      -7.869100     -1.691402      1.963772
  C      -7.611256     -1.892469      0.587053
  C      -6.442021     -2.517406      0.214721
  C      -5.540306     -2.940989      1.218882
  N      -5.742226     -2.775818      2.519437
  C      -6.890124     -2.156607      2.887927
  H      -4.064300      4.980381      3.284753
  H      -4.874524      3.434761      2.935621
  H      -5.819620      5.411188      5.096553
  H      -6.423911      5.401511      3.436051
  H      -7.921585      4.163608      5.082155
  H      -6.605501      2.971129      5.306496
  H     -11.681573      3.059191      4.464670
  H     -11.843887      1.341377      0.159041
  H     -10.032039      0.846090     -1.533547
  H      -7.642020      1.284137     -0.916992
  H      -1.284854     -1.306444      4.808365
  H      -2.995177     -1.228981      4.349572
  H      -0.600741     -0.232494      2.732627
  H      -2.221571      0.488166      2.528399
  H      -3.173003     -1.843980      2.258287
  H      -1.494531     -2.473099      2.163390
  H      -5.715135      1.026319      0.806094
  H      -5.256162      0.568527     -3.787412
  H      -3.485413     -0.531790     -5.221400
  H      -1.544492     -1.638134     -4.104841
  H      -6.548894      0.262221      5.896135
  H      -6.838819      0.565158      7.622828
  H      -4.676615     -1.425221      6.823637
  H      -5.657333     -1.407692      8.299813
  H      -7.683640     -2.018457      6.737753
  H      -6.425134     -3.271433      7.007225
  H     -10.076328     -0.423113      4.006989
  H      -8.343274     -1.536471     -0.139506
  H      -6.195111     -2.671703     -0.838055
  H      -4.606025     -3.433380      0.931617
  N      -4.896911      0.869180      4.057062
96
Coordinates from ORCA-job orca E -6477.189567611361
  N      -3.867583      3.497422      4.773122
  Mo     -3.939998      1.559405      5.246177
  N      -4.961618      1.136367      6.897682
  C      -4.369811      1.361509      8.211743
  C      -3.448656      2.580390      8.205434
  N      -2.533705      2.532327      7.058640
  C      -2.150744      3.841432      6.520284
  C      -3.294904      4.453987      5.720797
  C      -1.415333      1.591157      7.197927
  C      -1.050930      1.000860      5.834218
  N      -2.248747      0.517610      5.153105
  H      -2.901478      5.331424      5.173116
  H      -4.068525      4.848853      6.408354
  H      -1.299153      3.680009      5.843748
  H      -1.817860      4.535720      7.316918
  H      -0.341259      0.168897      5.990040
  H      -0.514173      1.755299      5.225290
  H      -1.748120      0.774570      7.854485
  H      -0.533448      2.067979      7.670453
  H      -5.167352      1.529483      8.960747
  H      -3.810527      0.466900      8.553260
  H      -4.064225      3.485440      8.099154
  H      -2.902967      2.657582      9.166384
  C      -4.628088      4.155144      3.712022
  C      -5.952537      4.779285      4.187882
  C      -7.011024      3.763864      4.572208
  O      -7.402100      3.062855      3.359517
  C      -8.690162      2.816209      3.139620
  N      -9.614421      3.076450      4.051221
  C     -10.902834      2.799333      3.723371
  N     -11.366822      2.297181      2.596611
  C     -10.418739      2.023644      1.642334
  C     -10.800388      1.491349      0.389323
  C      -9.821563      1.226782     -0.544360
  C      -8.469451      1.490494     -0.225943
  N      -8.071770      1.992858      0.936299
  C      -9.031762      2.256325      1.855231
  C      -2.071639     -0.668184      4.320750
  C      -1.716993     -0.366745      2.853841
  C      -2.117887     -1.555076      1.994056
  O      -2.027131     -1.308355      0.559794
  C      -3.045570     -0.646641      0.003870
  N      -3.977252     -0.090678      0.752757
  C      -5.004234      0.537433      0.128535
  N      -5.208661      0.637724     -1.173348
  C      -4.253937      0.058334     -1.966268
  C      -4.388763      0.083323     -3.374828
  C      -3.408408     -0.498772     -4.148371
  C      -2.299873     -1.105363     -3.513075
  N      -2.140527     -1.165754     -2.198073
  C      -3.103927     -0.595257     -1.434647
  C      -6.097745      0.220518      6.911005
  C      -5.694844     -1.234448      7.224949
  C      -6.622204     -2.269355      6.612603
  O      -6.334601     -2.400572      5.188770
  C      -7.209085     -1.947901      4.289239
  N      -8.324625     -1.341929      4.655698
  C      -9.169403     -0.941975      3.671268
  N      -9.026012     -1.090394      2.371007
  C      -7.870405     -1.711492      1.974796
  C      -7.615133     -1.921904      0.599630
  C      -6.446287     -2.550599      0.229392
  C      -5.542232     -2.967008      1.233697
  N      -5.741401     -2.792288      2.532540
  C      -6.889362     -2.170361      2.899658
  H      -4.004232      4.954843      3.268182
  H      -4.837716      3.421318      2.922794
  H      -5.773032      5.430961      5.057830
  H      -6.352512      5.423264      3.388436
  H      -7.896518      4.228682      5.020596
  H      -6.615185      3.005459      5.265651
  H     -11.638995      3.025817      4.503289
  H     -11.858098      1.301332      0.201649
  H     -10.072562      0.812455     -1.522416
  H      -7.677599      1.276217     -0.951711
  H      -1.301056     -1.318522      4.775062
  H      -3.015400     -1.232941      4.331222
  H      -0.647991     -0.135277      2.730615
  H      -2.304304      0.507563      2.543824
  H      -3.151944     -1.844293      2.229615
  H      -1.452862     -2.415829      2.146057
  H      -5.744691      1.001970      0.787786
  H      -5.269631      0.561299     -3.805395
  H      -3.474875     -0.499486     -5.237593
  H      -1.513187     -1.565380     -4.117763
  H      -6.567623      0.265319      5.921470
  H      -6.850264      0.559821      7.649246
  H      -4.679177     -1.411783      6.834339
  H      -5.654924     -1.406168      8.312134
  H      -7.682506     -2.021797      6.749717
  H      -6.419527     -3.268517      7.021157
  H     -10.080474     -0.440233      4.013624
  H      -8.349147     -1.571321     -0.127183
  H      -6.201502     -2.713136     -0.821732
  H      -4.608444     -3.462334      0.947999
  N      -4.911045      0.868038      4.071752
96
Coordinates from ORCA-job orca E -6477.190111461363
  N      -3.851185      3.468094      4.758074
  Mo     -3.956343      1.538175      5.261882
  N      -4.985208      1.148057      6.918622
  C      -4.394793      1.387744      8.230980
  C      -3.458603      2.594445      8.207137
  N      -2.540033      2.513279      7.064246
  C      -2.132777      3.807723      6.506640
  C      -3.263036      4.429023      5.692173
  C      -1.439420      1.553299      7.221358
  C      -1.077544      0.939421      5.867606
  N      -2.278945      0.473756      5.179422
  H      -2.851831      5.290290      5.131373
  H      -4.032387      4.849556      6.370368
  H      -1.280280      3.621256      5.836253
  H      -1.792021      4.508967      7.294541
  H      -0.388431      0.093427      6.041082
  H      -0.516660      1.673642      5.255080
  H      -1.790533      0.751867      7.887404
  H      -0.550804      2.019890      7.691977
  H      -5.192246      1.577482      8.975643
  H      -3.846554      0.491670      8.588927
  H      -4.061211      3.506721      8.082227
  H      -2.915243      2.680128      9.169174
  C      -4.584481      4.122615      3.676204
  C      -5.898465      4.789251      4.123499
  C      -6.992910      3.812590      4.506545
  O      -7.390998      3.109360      3.297355
  C      -8.676342      2.826380      3.106739
  N      -9.587756      3.075935      4.032918
  C     -10.877470      2.772299      3.730615
  N     -11.353911      2.254910      2.615965
  C     -10.418453      1.987514      1.648793
  C     -10.813706      1.438521      0.407176
  C      -9.846555      1.177837     -0.539220
  C      -8.492736      1.460508     -0.244087
  N      -8.083114      1.981390      0.905619
  C      -9.031274      2.243652      1.836273
  C      -2.104537     -0.688729      4.311953
  C      -1.760051     -0.344697      2.852379
  C      -2.112929     -1.529427      1.966513
  O      -2.020144     -1.254879      0.536975
  C      -3.051184     -0.610782     -0.016179
  N      -4.004155     -0.091123      0.733032
  C      -5.040589      0.521618      0.109161
  N      -5.236545      0.635827     -1.192075
  C      -4.260825      0.091279     -1.985303
  C      -4.384646      0.132105     -3.393762
  C      -3.382740     -0.413842     -4.167219
  C      -2.263533     -0.999619     -3.531981
  N      -2.113615     -1.073907     -2.217229
  C      -3.098551     -0.539642     -1.453890
  C      -6.116568      0.226245      6.940119
  C      -5.702659     -1.225734      7.260125
  C      -6.622790     -2.269123      6.649999
  O      -6.330923     -2.402640      5.227300
  C      -7.204953     -1.952781      4.326705
  N      -8.322115     -1.350553      4.692068
  C      -9.166307     -0.950740      3.706990
  N      -9.020132     -1.095065      2.406447
  C      -7.863304     -1.713238      2.011540
  C      -7.606674     -1.920891      0.636200
  C      -6.437304     -2.548722      0.267184
  C      -5.534203     -2.966570      1.272728
  N      -5.734181     -2.793612      2.571625
  C      -6.883095     -2.172936      2.937821
  H      -3.936560      4.897518      3.223684
  H      -4.803941      3.379299      2.900247
  H      -5.713426      5.449296      4.985283
  H      -6.268480      5.431910      3.309122
  H      -7.869606      4.311547      4.936592
  H      -6.632756      3.051897      5.215647
  H     -11.602888      2.992575      4.520726
  H     -11.871827      1.233195      0.238457
  H     -10.107541      0.751856     -1.509350
  H      -7.709429      1.246735     -0.979049
  H      -1.331109     -1.352924      4.742577
  H      -3.048758     -1.253473      4.310769
  H      -0.701276     -0.067195      2.736751
  H      -2.383791      0.510828      2.560027
  H      -3.138815     -1.857959      2.187901
  H      -1.420721     -2.370458      2.109417
  H      -5.796933      0.961418      0.769011
  H      -5.274386      0.593302     -3.824313
  H      -3.440247     -0.401545     -5.256355
  H      -1.459679     -1.430438     -4.136723
  H      -6.590452      0.263080      5.951336
  H      -6.869462      0.564823      7.679903
  H      -4.685245     -1.398281      6.870435
  H      -5.661153     -1.393717      8.348567
  H      -7.684838     -2.026065      6.782894
  H      -6.416391     -3.265973      7.062855
  H     -10.078731     -0.452055      4.048590
  H      -8.340493     -1.570490     -0.091376
  H      -6.191490     -2.710919     -0.783467
  H      -4.600637     -3.462649      0.987660
  N      -4.933368      0.846384      4.092278
96
Coordinates from ORCA-job orca E -6477.190603107699
  N      -3.844788      3.450080      4.752051
  Mo     -3.978420      1.527093      5.273237
  N      -5.008654      1.160952      6.935527
  C      -4.414830      1.410030      8.243783
  C      -3.464540      2.605099      8.204115
  N      -2.547930      2.497471      7.062877
  C      -2.119176      3.779661      6.493965
  C      -3.239666      4.410584      5.675984
  C      -1.464503      1.520659      7.229477
  C      -1.108768      0.888267      5.883484
  N      -2.314019      0.440761      5.192502
  H      -2.816766      5.260009      5.107150
  H      -4.000116      4.848740      6.351708
  H      -1.270056      3.574518      5.826395
  H      -1.767866      4.482315      7.275260
  H      -0.439071      0.029135      6.070131
  H      -0.528122      1.603530      5.267370
  H      -1.831288      0.731990      7.901417
  H      -0.569561      1.976057      7.698021
  H      -5.208686      1.617519      8.986916
  H      -3.876830      0.512275      8.611348
  H      -4.054643      3.522673      8.065625
  H      -2.919927      2.697099      9.164062
  C      -4.554707      4.104012      3.654202
  C      -5.855618      4.808743      4.079970
  C      -6.982293      3.867649      4.458292
  O      -7.388024      3.166048      3.249232
  C      -8.667888      2.842698      3.090799
  N      -9.563025      3.070609      4.038142
  C     -10.851647      2.736653      3.765060
  N     -11.341250      2.208324      2.661713
  C     -10.421218      1.958261      1.675144
  C     -10.830937      1.396283      0.444721
  C      -9.877427      1.151996     -0.520756
  C      -8.523435      1.461972     -0.254673
  N      -8.101387      1.996296      0.883447
  C      -9.035952      2.244637      1.831795
  C      -2.141229     -0.701373      4.298905
  C      -1.798746     -0.323500      2.848126
  C      -2.105596     -1.506692      1.944563
  O      -2.004320     -1.214565      0.519264
  C      -3.042184     -0.584264     -0.037482
  N      -4.009078     -0.085223      0.707679
  C      -5.048753      0.517145      0.078684
  N      -5.236722      0.637190     -1.223050
  C      -4.247136      0.112034     -2.012103
  C      -4.360086      0.160442     -3.421248
  C      -3.342200     -0.363437     -4.189997
  C      -2.217894     -0.933957     -3.549440
  N      -2.077650     -1.014516     -2.233968
  C      -3.078542     -0.502651     -1.475304
  C      -6.135121      0.233606      6.967541
  C      -5.713222     -1.216585      7.286217
  C      -6.627808     -2.265178      6.677495
  O      -6.332364     -2.402928      5.255805
  C      -7.206086     -1.958591      4.351993
  N      -8.326034     -1.358250      4.712828
  C      -9.168555     -0.962136      3.724266
  N      -9.018128     -1.108963      2.424114
  C      -7.859185     -1.727092      2.034118
  C      -7.598800     -1.938840      0.659684
  C      -6.427495     -2.565780      0.295458
  C      -5.526903     -2.979739      1.304600
  N      -5.730436     -2.803299      2.603009
  C      -6.880840     -2.182642      2.964583
  H      -3.886974      4.857788      3.194492
  H      -4.785541      3.353388      2.887669
  H      -5.663002      5.473141      4.937579
  H      -6.198026      5.454044      3.254208
  H      -7.848402      4.398736      4.872253
  H      -6.656707      3.103099      5.181531
  H     -11.564224      2.940004      4.571438
  H     -11.888477      1.168047      0.299785
  H     -10.149029      0.717850     -1.483168
  H      -7.749928      1.258922     -1.003663
  H      -1.368050     -1.376307      4.711602
  H      -3.086297     -1.264591      4.286276
  H      -0.749875     -0.007291      2.743831
  H      -2.450586      0.513150      2.564400
  H      -3.124233     -1.866428      2.149287
  H      -1.392339     -2.329616      2.087707
  H      -5.812744      0.946527      0.734933
  H      -5.253607      0.610683     -3.855788
  H      -3.390496     -0.344655     -5.279479
  H      -1.400940     -1.346293     -4.150594
  H      -6.617665      0.267177      5.983616
  H      -6.882860      0.568693      7.713032
  H      -4.695682     -1.383319      6.895440
  H      -5.669468     -1.385468      8.374227
  H      -7.690764     -2.025112      6.807082
  H      -6.418860     -3.259873      7.094241
  H     -10.083476     -0.465004      4.062108
  H      -8.331114     -1.591899     -0.070876
  H      -6.178196     -2.730752     -0.754459
  H      -4.592540     -3.476339      1.023308
  N      -4.963697      0.840799      4.108053
96
Coordinates from ORCA-job orca E -6477.191074983395
  N      -3.834507      3.425124      4.734348
  Mo     -4.002926      1.512148      5.282144
  N      -5.038735      1.174500      6.947758
  C      -4.447690      1.438907      8.254127
  C      -3.482462      2.620820      8.196731
  N      -2.562236      2.479147      7.061831
  C      -2.106423      3.744996      6.477617
  C      -3.211777      4.386740      5.646149
  C      -1.499950      1.482498      7.245472
  C      -1.145487      0.831722      5.907800
  N      -2.352574      0.404581      5.207188
  H      -2.770186      5.219105      5.065985
  H      -3.965297      4.849698      6.313610
  H      -1.257524      3.515252      5.817327
  H      -1.746277      4.451345      7.251657
  H      -0.496414     -0.040305      6.108341
  H      -0.542661      1.528624      5.291309
  H      -1.888173      0.707281      7.921358
  H      -0.599439      1.923761      7.717320
  H      -5.241347      1.667983      8.991528
  H      -3.921307      0.540891      8.638515
  H      -4.059465      3.543243      8.036200
  H      -2.941463      2.724111      9.158029
  C      -4.515827      4.075808      3.617016
  C      -5.799646      4.825915      4.014551
  C      -6.956288      3.927455      4.397484
  O      -7.366952      3.219970      3.193997
  C      -8.640209      2.854695      3.072943
  N      -9.513726      3.065443      4.044439
  C     -10.801387      2.703009      3.806308
  N     -11.308521      2.161722      2.716999
  C     -10.409527      1.924504      1.707840
  C     -10.839085      1.344882      0.492103
  C      -9.905391      1.105863     -0.493585
  C      -8.551175      1.441265     -0.262770
  N      -8.111070      1.996702      0.858995
  C      -9.026592      2.238252      1.827960
  C      -2.181502     -0.716955      4.287712
  C      -1.835548     -0.304843      2.847421
  C      -2.107530     -1.478480      1.920649
  O      -1.997416     -1.160863      0.501702
  C      -3.042308     -0.543409     -0.056093
  N      -4.025694     -0.073153      0.686851
  C      -5.071067      0.517187      0.055569
  N      -5.250903      0.648744     -1.245878
  C      -4.244347      0.152565     -2.032857
  C      -4.347428      0.214115     -3.442223
  C      -3.313700     -0.281871     -4.208247
  C      -2.183400     -0.836904     -3.564886
  N      -2.051430     -0.928392     -2.249229
  C      -3.068056     -0.444425     -1.493245
  C      -6.161089      0.241891      6.990066
  C      -5.731340     -1.204720      7.316805
  C      -6.637816     -2.261641      6.709809
  O      -6.335366     -2.407555      5.290086
  C      -7.206097     -1.969755      4.379764
  N      -8.327846     -1.367753      4.732727
  C      -9.164959     -0.974872      3.738683
  N      -9.006524     -1.124515      2.439829
  C      -7.846721     -1.745753      2.057821
  C      -7.578425     -1.959348      0.684825
  C      -6.407015     -2.590019      0.328429
  C      -5.515451     -3.007161      1.343795
  N      -5.725663     -2.827080      2.640903
  C      -6.875356     -2.201194      2.994798
  H      -3.823339      4.800895      3.148297
  H      -4.761514      3.316308      2.864816
  H      -5.597688      5.500252      4.861134
  H      -6.113462      5.465006      3.174477
  H      -7.810199      4.493889      4.789726
  H      -6.665101      3.170678      5.141812
  H     -11.496684      2.892154      4.631727
  H     -11.895261      1.095646      0.375439
  H     -10.192481      0.654748     -1.444643
  H      -7.792028      1.239241     -1.026152
  H      -1.411359     -1.404900      4.684563
  H      -3.128537     -1.276263      4.259942
  H      -0.793357      0.037341      2.758445
  H      -2.504149      0.521263      2.572786
  H      -3.120401     -1.862468      2.107920
  H      -1.379541     -2.289201      2.058851
  H      -5.849182      0.924532      0.710496
  H      -5.246437      0.651594     -3.878748
  H      -3.354066     -0.253132     -5.297942
  H      -1.354597     -1.227468     -4.163846
  H      -6.647612      0.266110      6.008011
  H      -6.907695      0.578005      7.736524
  H      -4.711389     -1.367365      6.930514
  H      -5.690386     -1.369002      8.405619
  H      -7.702383     -2.025088      6.832703
  H      -6.426437     -3.252746      7.133891
  H     -10.081837     -0.476883      4.070261
  H      -8.304359     -1.609205     -0.051323
  H      -6.150683     -2.755407     -0.720520
  H      -4.582132     -3.508353      1.068522
  N      -4.993933      0.828337      4.120396
96
Coordinates from ORCA-job orca E -6477.191504957953
  N      -3.830681      3.401496      4.716666
  Mo     -4.033125      1.499132      5.286926
  N      -5.070553      1.185920      6.955918
  C      -4.480891      1.467247      8.259266
  C      -3.501059      2.635737      8.182753
  N      -2.579571      2.460649      7.054174
  C      -2.096457      3.709660      6.456166
  C      -3.187733      4.362929      5.615039
  C      -1.539108      1.444765      7.252707
  C      -1.187139      0.778861      5.922212
  N      -2.395643      0.372491      5.212707
  H      -2.728947      5.177551      5.023549
  H      -3.931040      4.849930      6.276607
  H      -1.250922      3.455147      5.801345
  H      -1.724437      4.417977      7.222683
  H      -0.557066     -0.104871      6.132370
  H      -0.565507      1.459884      5.306488
  H      -1.948139      0.681330      7.929586
  H      -0.633921      1.870729      7.729290
  H      -5.273357      1.717992      8.990667
  H      -3.966094      0.570135      8.660770
  H      -4.065601      3.561244      8.000368
  H      -2.962681      2.752000      9.143849
  C      -4.485027      4.045831      3.580403
  C      -5.747005      4.845044      3.949499
  C      -6.934306      3.992552      4.341445
  O      -7.353806      3.274585      3.147183
  C      -8.617887      2.869456      3.062951
  N      -9.467857      3.055841      4.059859
  C     -10.751857      2.657800      3.857581
  N     -11.274495      2.105133      2.781399
  C     -10.397397      1.889855      1.748063
  C     -10.843456      1.296624      0.545111
  C      -9.928942      1.074351     -0.462294
  C      -8.577580      1.441282     -0.266007
  N      -8.123222      2.013574      0.841338
  C      -9.020010      2.238348      1.831371
  C      -2.226973     -0.732802      4.273636
  C      -1.865121     -0.294223      2.844701
  C      -2.109688     -1.456153      1.896416
  O      -1.989557     -1.113254      0.484747
  C      -3.040384     -0.506401     -0.074440
  N      -4.038509     -0.062706      0.665799
  C      -5.089751      0.515723      0.031927
  N      -5.261367      0.658873     -1.269179
  C      -4.239249      0.190845     -2.053142
  C      -4.332402      0.266847     -3.462377
  C      -3.283964     -0.202005     -4.225118
  C      -2.148984     -0.744139     -3.578667
  N      -2.025383     -0.847708     -2.262955
  C      -3.056497     -0.390404     -1.510368
  C      -6.190194      0.250284      7.011633
  C      -5.755082     -1.192386      7.350632
  C      -6.651364     -2.258391      6.743860
  O      -6.338549     -2.414754      5.327110
  C      -7.203435     -1.982170      4.408319
  N      -8.326836     -1.377737      4.750838
  C      -9.155185     -0.985960      3.749242
  N      -8.984955     -1.136105      2.451611
  C      -7.824247     -1.760817      2.080206
  C      -7.544052     -1.975313      0.709561
  C      -6.374321     -2.616056      0.364765
  C      -5.497575     -3.043088      1.388965
  N      -5.717537     -2.858413      2.683863
  C      -6.864498     -2.221278      3.026508
  H      -3.768492      4.738317      3.098567
  H      -4.749967      3.275098      2.845691
  H      -5.531180      5.531115      4.783656
  H      -6.032318      5.476392      3.093447
  H      -7.772373      4.597885      4.710336
  H      -6.676338      3.247452      5.110730
  H     -11.428626      2.827338      4.702042
  H     -11.895541      1.021276      0.456019
  H     -10.228578      0.610901     -1.403485
  H      -7.831549      1.250732     -1.045058
  H      -1.464868     -1.434681      4.661898
  H      -3.177933     -1.284368      4.227408
  H      -0.825222      0.059939      2.776346
  H      -2.537096      0.529924      2.572468
  H      -3.118498     -1.857216      2.065773
  H      -1.372098     -2.258830      2.029765
  H      -5.879032      0.903626      0.684421
  H      -5.235740      0.693323     -3.901008
  H      -3.316068     -0.162085     -5.314820
  H      -1.308988     -1.113729     -4.174986
  H      -6.680597      0.263131      6.031398
  H      -6.934651      0.591283      7.757883
  H      -4.731240     -1.351559      6.973090
  H      -5.721942     -1.350459      8.440632
  H      -7.717926     -2.025379      6.857053
  H      -6.438289     -3.245222      7.176980
  H     -10.074346     -0.488229      4.072555
  H      -8.259991     -1.620678     -0.032857
  H      -6.109407     -2.784482     -0.681102
  H      -4.568388     -3.557847      1.123512
  N      -5.032480      0.818526      4.129450
96
Coordinates from ORCA-job orca E -6477.191827502646
  N      -3.828528      3.384451      4.697784
  Mo     -4.056079      1.490104      5.283060
  N      -5.094071      1.193643      6.954351
  C      -4.505445      1.488655      8.255362
  C      -3.514525      2.646293      8.165261
  N      -2.592909      2.447311      7.041346
  C      -2.090035      3.683877      6.434068
  C      -3.171285      4.345519      5.585855
  C      -1.568414      1.417808      7.250773
  C      -1.217527      0.741797      5.925568
  N      -2.426903      0.350815      5.208731
  H      -2.699756      5.146148      4.985674
  H      -3.906976      4.850370      6.242793
  H      -1.248396      3.410280      5.782274
  H      -1.707727      4.392886      7.195186
  H      -0.601025     -0.150054      6.141498
  H      -0.582701      1.412051      5.311397
  H      -1.992606      0.661806      7.926440
  H      -0.660899      1.832136      7.732762
  H      -5.297701      1.757204      8.980509
  H      -4.000953      0.592528      8.671808
  H      -4.070663      3.573532      7.968120
  H      -2.977862      2.772553      9.125930
  C      -4.461753      4.022835      3.546503
  C      -5.705290      4.858557      3.893915
  C      -6.912168      4.037375      4.294078
  O      -7.336615      3.311277      3.107044
  C      -8.591588      2.873135      3.052192
  N      -9.420269      3.041491      4.069014
  C     -10.699256      2.614592      3.896519
  N     -11.235036      2.050664      2.832096
  C     -10.378732      1.853863      1.778288
  C     -10.839082      1.249347      0.586075
  C      -9.943362      1.043874     -0.441513
  C      -8.596167      1.438441     -0.275794
  N      -8.129354      2.023165      0.820062
  C      -9.007904      2.231884      1.829934
  C      -2.260918     -0.747180      4.261131
  C      -1.879143     -0.298750      2.840353
  C      -2.113355     -1.451049      1.877808
  O      -1.989415     -1.087733      0.471687
  C      -3.044144     -0.484213     -0.084954
  N      -4.049908     -0.060106      0.656810
  C      -5.101918      0.519158      0.026050
  N      -5.266384      0.681962     -1.273976
  C      -4.234778      0.236947     -2.059324
  C      -4.316479      0.339523     -3.467745
  C      -3.258132     -0.106519     -4.231460
  C      -2.124702     -0.652466     -3.587025
  N      -2.010818     -0.779349     -2.272262
  C      -3.051676     -0.344409     -1.518780
  C      -6.215835      0.261454      7.023377
  C      -5.782468     -1.178433      7.379151
  C      -6.673626     -2.252080      6.778966
  O      -6.354568     -2.422294      5.365208
  C      -7.212969     -1.994597      4.438625
  N      -8.336670     -1.384066      4.769470
  C      -9.155281     -0.992792      3.759390
  N      -8.973561     -1.146396      2.463669
  C      -7.812991     -1.779146      2.104686
  C      -7.520167     -1.996973      0.737403
  C      -6.352601     -2.648380      0.405609
  C      -5.490751     -3.082273      1.438756
  N      -5.721328     -2.892231      2.730932
  C      -6.865510     -2.243999      3.060888
  H      -3.726336      4.688006      3.053790
  H      -4.742432      3.244171      2.826239
  H      -5.477904      5.553669      4.718160
  H      -5.971322      5.481923      3.025557
  H      -7.739521      4.666566      4.646229
  H      -6.673760      3.302973      5.080981
  H     -11.358556      2.767145      4.757705
  H     -11.886329      0.950221      0.521318
  H     -10.254073      0.571394     -1.374649
  H      -7.863163      1.259707     -1.070102
  H      -1.508745     -1.459976      4.649184
  H      -3.216512     -1.288819      4.200385
  H      -0.836928      0.052381      2.789291
  H      -2.543150      0.531051      2.565657
  H      -3.120688     -1.859656      2.037754
  H      -1.371742     -2.251300      2.003806
  H      -5.898156      0.889862      0.680704
  H      -5.218480      0.768313     -3.905058
  H      -3.280913     -0.045803     -5.320485
  H      -1.276931     -1.004516     -4.184134
  H      -6.708595      0.264173      6.044565
  H      -6.957186      0.613241      7.767471
  H      -4.756723     -1.339850      7.009042
  H      -5.756400     -1.326655      8.470900
  H      -7.740571     -2.019766      6.885348
  H      -6.460376     -3.234305      7.222750
  H     -10.075905     -0.489722      4.072859
  H      -8.224797     -1.634386     -0.013381
  H      -6.078272     -2.819709     -0.637095
  H      -4.564691     -3.607032      1.183211
  N      -5.059129      0.810892      4.128500
96
Coordinates from ORCA-job orca E -6477.192054560124
  N      -3.830876      3.362777      4.676344
  Mo     -4.083349      1.477848      5.277237
  N      -5.119183      1.198150      6.952368
  C      -4.530226      1.508779      8.250245
  C      -3.527428      2.654675      8.144840
  N      -2.608183      2.432196      7.023589
  C      -2.086481      3.655685      6.405348
  C      -3.159054      4.324830      5.551381
  C      -1.598997      1.390034      7.242989
  C      -1.250250      0.704054      5.923028
  N      -2.461054      0.328284      5.200619
  H      -2.675991      5.110669      4.941073
  H      -3.885913      4.847914      6.203943
  H      -1.250992      3.361764      5.754542
  H      -1.691405      4.365313      7.159539
  H      -0.647750     -0.195841      6.144428
  H      -0.602945      1.363113      5.309674
  H      -2.037242      0.641087      7.917467
  H      -0.689305      1.792921      7.730096
  H      -5.322304      1.797473      8.967768
  H      -4.037595      0.614339      8.684088
  H      -4.075987      3.583834      7.935385
  H      -2.990100      2.790715      9.103747
  C      -4.444740      3.989706      3.509148
  C      -5.667070      4.864798      3.834420
  C      -6.893124      4.080191      4.251854
  O      -7.329073      3.342700      3.078230
  C      -8.573085      2.872953      3.055438
  N      -9.379129      3.016558      4.094043
  C     -10.651792      2.558886      3.951538
  N     -11.200740      1.992119      2.895965
  C     -10.366649      1.822586      1.819578
  C     -10.840974      1.217132      0.634102
  C      -9.964704      1.034624     -0.413951
  C      -8.622250      1.453631     -0.275138
  N      -8.144197      2.042250      0.812688
  C      -9.004065      2.228316      1.841574
  C      -2.297503     -0.762554      4.244858
  C      -1.887733     -0.302376      2.835287
  C      -2.104818     -1.443048      1.855613
  O      -1.977723     -1.056703      0.456311
  C      -3.036935     -0.459010     -0.099042
  N      -4.055039     -0.059877      0.639933
  C      -5.110990      0.513059      0.007847
  N      -5.267131      0.691472     -1.291149
  C      -4.222442      0.274065     -2.072865
  C      -4.294206      0.397289     -3.480097
  C      -3.224884     -0.024512     -4.240482
  C      -2.089068     -0.565404     -3.593783
  N      -1.983325     -0.709768     -2.280083
  C      -3.035345     -0.298891     -1.530109
  C      -6.245536      0.272816      7.036533
  C      -5.818101     -1.163739      7.413794
  C      -6.703808     -2.243791      6.817777
  O      -6.374804     -2.426978      5.407667
  C      -7.223595     -2.001888      4.470810
  N      -8.349329     -1.388118      4.787696
  C      -9.154951     -0.996652      3.767064
  N      -8.956642     -1.150611      2.473543
  C      -7.794204     -1.787497      2.128982
  C      -7.482978     -2.005349      0.765714
  C      -6.316563     -2.666251      0.449390
  C      -5.474113     -3.109160      1.493647
  N      -5.720473     -2.915698      2.782718
  C      -6.862688     -2.257611      3.097364
  H      -3.691381      4.622737      3.001180
  H      -4.743475      3.200111      2.807207
  H      -5.423839      5.572783      4.642673
  H      -5.917092      5.473239      2.951586
  H      -7.707335      4.735642      4.587863
  H      -6.671515      3.360172      5.056197
  H     -11.292064      2.688595      4.830647
  H     -11.882391      0.895906      0.591001
  H     -10.286610      0.560443     -1.342055
  H      -7.901829      1.290635     -1.083405
  H      -1.558469     -1.487917      4.635718
  H      -3.258737     -1.291688      4.164289
  H      -0.843419      0.045401      2.808179
  H      -2.542316      0.534258      2.555775
  H      -3.108438     -1.864212      2.003875
  H      -1.355217     -2.237090      1.972954
  H      -5.919156      0.862773      0.658910
  H      -5.198390      0.821603     -3.919740
  H      -3.240082      0.051534     -5.328675
  H      -1.232995     -0.899109     -4.188129
  H      -6.739307      0.263658      6.057762
  H      -6.984471      0.640018      7.776052
  H      -4.788648     -1.330178      7.055136
  H      -5.803759     -1.299660      8.507684
  H      -7.772164     -2.012116      6.915067
  H      -6.491841     -3.221328      7.272113
  H     -10.078665     -0.492899      4.068729
  H      -8.173286     -1.637134      0.006423
  H      -6.029664     -2.840626     -0.589328
  H      -4.550964     -3.644539      1.250505
  N      -5.091292      0.798721      4.125551
96
Coordinates from ORCA-job orca E -6477.192234850498
  N      -3.829514      3.351787      4.660593
  Mo     -4.094864      1.471413      5.267527
  N      -5.125706      1.200315      6.948058
  C      -4.533268      1.515321      8.243266
  C      -3.523418      2.654024      8.131337
  N      -2.609765      2.423373      7.008234
  C      -2.082681      3.641712      6.385147
  C      -3.153365      4.313727      5.532220
  C      -1.606843      1.375188      7.227278
  C      -1.263491      0.684756      5.908626
  N      -2.476666      0.316252      5.187568
  H      -2.666105      5.094659      4.919155
  H      -3.876232      4.843208      6.183063
  H      -1.251998      3.340906      5.732079
  H      -1.680190      4.350685      7.135448
  H      -0.668156     -0.219465      6.131707
  H      -0.611748      1.337671      5.293853
  H      -2.049041      0.629303      7.902358
  H      -0.694658      1.772395      7.713846
  H      -5.323767      1.814279      8.958026
  H      -4.048259      0.620398      8.683851
  H      -4.067635      3.586060      7.922217
  H      -2.982498      2.790316      9.087696
  C      -4.431240      3.977422      3.485114
  C      -5.645023      4.867796      3.798575
  C      -6.882226      4.093715      4.210911
  O      -7.320743      3.357149      3.036600
  C      -8.559813      2.873433      3.025833
  N      -9.355733      3.009523      4.072700
  C     -10.623703      2.534336      3.946130
  N     -11.178338      1.958370      2.898137
  C     -10.355863      1.796600      1.813040
  C     -10.838714      1.181781      0.634464
  C      -9.974363      1.005546     -0.423342
  C      -8.634530      1.438706     -0.300891
  N      -8.148161      2.036752      0.780035
  C      -8.997480      2.218686      1.818257
  C      -2.317399     -0.777449      4.234460
  C      -1.889883     -0.321398      2.829583
  C      -2.112522     -1.457560      1.845030
  O      -1.984218     -1.061658      0.448546
  C      -3.041913     -0.456934     -0.099799
  N      -4.062445     -0.073353      0.644353
  C      -5.114672      0.513740      0.021885
  N      -5.262818      0.724572     -1.273506
  C      -4.214372      0.325008     -2.061097
  C      -4.273558      0.488428     -3.465357
  C      -3.200193      0.083491     -4.230652
  C      -2.073088     -0.480893     -3.592358
  N      -1.977654     -0.660473     -2.282332
  C      -3.033199     -0.266102     -1.527307
  C      -6.257307      0.283323      7.043622
  C      -5.834504     -1.149522      7.441648
  C      -6.719176     -2.237133      6.857434
  O      -6.389353     -2.435203      5.449759
  C      -7.234429     -2.012314      4.509504
  N      -8.358297     -1.393013      4.821759
  C      -9.158738     -0.999471      3.798099
  N      -8.956062     -1.153579      2.506121
  C      -7.795675     -1.797162      2.166192
  C      -7.480440     -2.016922      0.805237
  C      -6.319011     -2.690882      0.494913
  C      -5.484634     -3.143002      1.542820
  N      -5.733269     -2.944826      2.829570
  C      -6.870876     -2.274878      3.138333
  H      -3.666591      4.597253      2.976238
  H      -4.735250      3.186585      2.786217
  H      -5.397807      5.576696      4.605701
  H      -5.884383      5.474497      2.909585
  H      -7.693387      4.756848      4.539904
  H      -6.671196      3.372320      5.018761
  H     -11.254026      2.657400      4.832198
  H     -11.876970      0.848549      0.603918
  H     -10.302976      0.525838     -1.347204
  H      -7.924181      1.280394     -1.118568
  H      -1.589547     -1.510515      4.632320
  H      -3.283537     -1.295335      4.145436
  H      -0.841261      0.014215      2.812606
  H      -2.531679      0.523818      2.545867
  H      -3.118401     -1.874893      1.991663
  H      -1.366001     -2.255281      1.956785
  H      -5.922505      0.851158      0.679527
  H      -5.170046      0.930992     -3.899613
  H      -3.205555      0.190727     -5.316276
  H      -1.214178     -0.801881     -4.190656
  H      -6.751628      0.263541      6.065203
  H      -6.993977      0.665288      7.777926
  H      -4.804080     -1.322367      7.089188
  H      -5.824491     -1.270770      8.537395
  H      -7.787921     -2.005996      6.951353
  H      -6.506419     -3.209461      7.322734
  H     -10.082282     -0.494165      4.095779
  H      -8.164915     -1.641971      0.043225
  H      -6.030747     -2.871258     -0.540920
  H      -4.566410     -3.690256      1.304554
  N      -5.110087      0.795113      4.119887
96
Coordinates from ORCA-job orca E -6477.192395237397
  N      -3.828937      3.333844      4.639059
  Mo     -4.106695      1.459064      5.258727
  N      -5.131542      1.203003      6.946479
  C      -4.534858      1.524963      8.238373
  C      -3.517710      2.655826      8.116647
  N      -2.610388      2.413484      6.990635
  C      -2.078472      3.625473      6.358096
  C      -3.147792      4.298446      5.503097
  C      -1.613404      1.359767      7.212403
  C      -1.276393      0.661670      5.896212
  N      -2.492721      0.298579      5.176869
  H      -2.657460      5.073072      4.884204
  H      -3.867540      4.836129      6.151098
  H      -1.251984      3.315333      5.703047
  H      -1.668799      4.336590      7.102888
  H      -0.688185     -0.246279      6.123442
  H      -0.619635      1.306394      5.278293
  H      -2.059423      0.619363      7.891234
  H      -0.698037      1.752770      7.696464
  H      -5.323315      1.836575      8.950409
  H      -4.057406      0.629963      8.687477
  H      -4.056752      3.591544      7.906993
  H      -2.971677      2.792324      9.070314
  C      -4.423601      3.953282      3.457087
  C      -5.630704      4.855118      3.762830
  C      -6.871075      4.091749      4.182789
  O      -7.315504      3.351909      3.014003
  C      -8.549285      2.855652      3.017488
  N      -9.335858      2.986953      4.071744
  C     -10.601341      2.504278      3.957655
  N     -11.163662      1.927020      2.914638
  C     -10.351953      1.772536      1.820793
  C     -10.844339      1.163062      0.644167
  C      -9.990646      1.000513     -0.425701
  C      -8.651027      1.438009     -0.315480
  N      -8.156188      2.029503      0.764085
  C      -8.995746      2.201046      1.812851
  C      -2.337607     -0.794030      4.220637
  C      -1.893972     -0.335075      2.821624
  C      -2.110988     -1.464724      1.827762
  O      -1.983834     -1.055352      0.434839
  C      -3.041443     -0.446651     -0.108847
  N      -4.068979     -0.080338      0.635132
  C      -5.117757      0.516387      0.016155
  N      -5.256034      0.753007     -1.275739
  C      -4.200923      0.370782     -2.063139
  C      -4.248282      0.564181     -3.464008
  C      -3.167334      0.176636     -4.228906
  C      -2.044756     -0.400666     -3.593623
  N      -1.960038     -0.607052     -2.287022
  C      -3.022713     -0.229568     -1.532478
  C      -6.271076      0.297729      7.053549
  C      -5.860477     -1.132739      7.473481
  C      -6.750513     -2.222298      6.902407
  O      -6.418463     -2.436866      5.497120
  C      -7.254899     -2.016048      4.548161
  N      -8.379298     -1.390094      4.847634
  C      -9.168084     -0.997089      3.814248
  N      -8.952229     -1.155826      2.525110
  C      -7.791331     -1.807788      2.198855
  C      -7.462274     -2.034175      0.842425
  C      -6.300686     -2.713830      0.546159
  C      -5.479174     -3.165107      1.603450
  N      -5.741220     -2.962055      2.886946
  C      -6.879110     -2.286476      3.181672
  H      -3.652416      4.560319      2.944050
  H      -4.731856      3.159916      2.764862
  H      -5.378562      5.569418      4.562025
  H      -5.868042      5.452619      2.868517
  H      -7.679325      4.760148      4.508991
  H      -6.663246      3.374360      4.992532
  H     -11.222175      2.621145      4.851182
  H     -11.881385      0.826331      0.622871
  H     -10.327519      0.529932     -1.349929
  H      -7.948892      1.291374     -1.143609
  H      -1.620327     -1.536031      4.622095
  H      -3.308489     -1.301048      4.121228
  H      -0.844195     -0.003181      2.817133
  H      -2.530044      0.514037      2.535809
  H      -3.115140     -1.887679      1.970183
  H      -1.360556     -2.259749      1.932514
  H      -5.931961      0.839440      0.673904
  H      -5.140829      1.016799     -3.896853
  H      -3.163276      0.307692     -5.311810
  H      -1.179807     -0.708090     -4.191625
  H      -6.765007      0.269317      6.075337
  H      -7.005225      0.696471      7.781720
  H      -4.830764     -1.318640      7.126265
  H      -5.854281     -1.238013      8.571172
  H      -7.818151     -1.985153      6.992897
  H      -6.542856     -3.190505      7.379456
  H     -10.093012     -0.483682      4.100396
  H      -8.136228     -1.657447      0.072123
  H      -6.001784     -2.898956     -0.486556
  H      -4.560670     -3.716240      1.376355
  N      -5.128374      0.781709      4.117663
96
Coordinates from ORCA-job orca E -6477.192487555263
  N      -3.828529      3.323488      4.621273
  Mo     -4.124570      1.454406      5.243758
  N      -5.144817      1.207388      6.938109
  C      -4.544567      1.533559      8.227747
  C      -3.516781      2.654386      8.101637
  N      -2.616936      2.402894      6.970681
  C      -2.076115      3.609318      6.336671
  C      -3.143328      4.287379      5.482576
  C      -1.629183      1.340366      7.192282
  C      -1.297765      0.636796      5.876788
  N      -2.517469      0.284553      5.155845
  H      -2.649475      5.059102      4.862486
  H      -3.860172      4.828904      6.130434
  H      -1.254163      3.291510      5.679164
  H      -1.658254      4.316963      7.079894
  H      -0.722092     -0.278250      6.108906
  H      -0.630768      1.270780      5.257563
  H      -2.083370      0.604905      7.871576
  H      -0.710268      1.725001      7.677600
  H      -5.332317      1.858144      8.934657
  H      -4.078132      0.637671      8.684839
  H      -4.048105      3.595348      7.896529
  H      -2.963144      2.785294      9.052867
  C      -4.409357      3.938014      3.428131
  C      -5.607569      4.855800      3.719869
  C      -6.855044      4.109620      4.144376
  O      -7.309453      3.372444      2.977804
  C      -8.533358      2.855752      3.002448
  N      -9.303600      2.973746      4.069801
  C     -10.559869      2.465985      3.978639
  N     -11.130536      1.877197      2.946315
  C     -10.336308      1.737791      1.838616
  C     -10.837972      1.115313      0.671572
  C     -10.000000      0.965103     -0.411872
  C      -8.666145      1.428769     -0.324883
  N      -8.164066      2.032289      0.745112
  C      -8.988731      2.191323      1.806712
  C      -2.368203     -0.807931      4.198873
  C      -1.892887     -0.347968      2.811239
  C      -2.093817     -1.472022      1.808359
  O      -1.962878     -1.050230      0.419744
  C      -3.022476     -0.440660     -0.119078
  N      -4.059606     -0.104231      0.623269
  C      -5.110401      0.496679      0.009074
  N      -5.243011      0.763883     -1.276833
  C      -4.178835      0.410748     -2.063193
  C      -4.220613      0.637763     -3.458860
  C      -3.132245      0.277002     -4.223476
  C      -2.007676     -0.307121     -3.593051
  N      -1.927557     -0.543291     -2.291583
  C      -2.997353     -0.191588     -1.537309
  C      -6.289984      0.308882      7.055312
  C      -5.889028     -1.114839      7.500416
  C      -6.780349     -2.210746      6.943565
  O      -6.449432     -2.443070      5.543149
  C      -7.280488     -2.021844      4.590649
  N      -8.402482     -1.391227      4.883600
  C      -9.182613     -0.994329      3.845432
  N      -8.958263     -1.150762      2.557676
  C      -7.800577     -1.809352      2.238777
  C      -7.462529     -2.032123      0.883668
  C      -6.307427     -2.722851      0.594145
  C      -5.498873     -3.184484      1.657562
  N      -5.766436     -2.979577      2.940144
  C      -6.899511     -2.296174      3.227555
  H      -3.627623      4.530961      2.914482
  H      -4.720031      3.141376      2.739493
  H      -5.349409      5.575750      4.511494
  H      -5.838068      5.443158      2.817148
  H      -7.656956      4.787196      4.467979
  H      -6.656465      3.392031      4.955165
  H     -11.164967      2.567752      4.885189
  H     -11.869034      0.756994      0.668350
  H     -10.345101      0.483714     -1.328819
  H      -7.975759      1.294005     -1.164384
  H      -1.672486     -1.564675      4.610279
  H      -3.347174     -1.294267      4.080054
  H      -0.842512     -0.020088      2.829514
  H      -2.519171      0.504709      2.516501
  H      -3.094946     -1.904698      1.940292
  H      -1.337010     -2.260310      1.911126
  H      -5.936668      0.790763      0.664181
  H      -5.114702      1.095035     -3.888969
  H      -3.124135      0.434566     -5.302743
  H      -1.137611     -0.594072     -4.191062
  H      -6.782283      0.266069      6.077392
  H      -7.023467      0.723245      7.773949
  H      -4.858006     -1.309695      7.163402
  H      -5.889720     -1.201004      8.597932
  H      -7.848158     -1.975401      7.032150
  H      -6.572286     -3.171619      7.431415
  H     -10.105020     -0.473388      4.123553
  H      -8.123458     -1.639297      0.105808
  H      -6.002724     -2.907470     -0.438675
  H      -4.586197     -3.745396      1.436067
  N      -5.148917      0.786482      4.102298
96
Coordinates from ORCA-job orca E -6477.192649496181
  N      -3.833726      3.307596      4.606531
  Mo     -4.135633      1.441874      5.238429
  N      -5.142405      1.209723      6.943150
  C      -4.532539      1.539243      8.227236
  C      -3.499078      2.653357      8.088801
  N      -2.610557      2.393256      6.951325
  C      -2.069913      3.594996      6.307144
  C      -3.139654      4.273596      5.457610
  C      -1.624868      1.328180      7.169359
  C      -1.308622      0.615890      5.855604
  N      -2.534445      0.265955      5.147279
  H      -2.648057      5.041102      4.830829
  H      -3.850746      4.820865      6.106674
  H      -1.253864      3.271947      5.644629
  H      -1.644444      4.304828      7.043945
  H      -0.735841     -0.300694      6.089191
  H      -0.644110      1.242164      5.227314
  H      -2.074492      0.599187      7.858234
  H      -0.699839      1.712458      7.642015
  H      -5.313644      1.872172      8.937786
  H      -4.068841      0.642511      8.685610
  H      -4.024424      3.598742      7.887469
  H      -2.936432      2.779856      9.034835
  C      -4.416293      3.916136      3.413117
  C      -5.613687      4.835550      3.703674
  C      -6.861281      4.091228      4.130387
  O      -7.321428      3.354164      2.965179
  C      -8.548090      2.846032      2.990819
  N      -9.317764      2.969157      4.059313
  C     -10.577465      2.471304      3.969123
  N     -11.152463      1.890761      2.935440
  C     -10.359520      1.747824      1.826280
  C     -10.866657      1.134782      0.657367
  C     -10.029540      0.975876     -0.424846
  C      -8.691138      1.423390     -0.335247
  N      -8.183607      2.020125      0.735581
  C      -9.008042      2.186596      1.795799
  C      -2.392702     -0.827525      4.189883
  C      -1.904563     -0.368267      2.806275
  C      -2.101678     -1.488441      1.797894
  O      -1.970550     -1.058041      0.411939
  C      -3.026550     -0.439760     -0.125199
  N      -4.071053     -0.114343      0.613394
  C      -5.113619      0.501672     -0.000683
  N      -5.230187      0.795940     -1.282377
  C      -4.159107      0.453249     -2.065059
  C      -4.184170      0.708718     -3.456540
  C      -3.090741      0.354917     -4.217916
  C      -1.977770     -0.250439     -3.588188
  N      -1.912561     -0.511139     -2.290062
  C      -2.987228     -0.166296     -1.539236
  C      -6.293181      0.320882      7.071419
  C      -5.901145     -1.099459      7.537344
  C      -6.794318     -2.196639      6.984998
  O      -6.455299     -2.445029      5.587280
  C      -7.276377     -2.022902      4.624281
  N      -8.399602     -1.388167      4.906998
  C      -9.169846     -0.991556      3.861250
  N      -8.935488     -1.154578      2.576071
  C      -7.776531     -1.816761      2.267169
  C      -7.429722     -2.048273      0.915740
  C      -6.273743     -2.744520      0.637884
  C      -5.473613     -3.203543      1.708618
  N      -5.750334     -2.991172      2.987924
  C      -6.884512     -2.302376      3.264268
  H      -3.634900      4.505250      2.896366
  H      -4.728342      3.116952      2.728984
  H      -5.355378      5.558030      4.492765
  H      -5.845010      5.419840      2.799144
  H      -7.660976      4.771105      4.456155
  H      -6.664422      3.371142      4.939322
  H     -11.181339      2.575100      4.877084
  H     -11.901232      0.787468      0.652568
  H     -10.379347      0.499612     -1.343333
  H      -8.002891      1.279726     -1.172956
  H      -1.707947     -1.592622      4.604173
  H      -3.376713     -1.301908      4.065232
  H      -0.853238     -0.044052      2.833100
  H      -2.525904      0.487547      2.509589
  H      -3.101377     -1.924713      1.926326
  H      -1.342321     -2.274911      1.896825
  H      -5.946883      0.785784      0.651447
  H      -5.069770      1.180689     -3.886460
  H      -3.070577      0.533683     -5.294112
  H      -1.104456     -0.533509     -4.183616
  H      -6.783670      0.267345      6.092210
  H      -7.027035      0.750074      7.782653
  H      -4.868092     -1.304947      7.209647
  H      -5.909259     -1.171609      8.636774
  H      -7.862322     -1.953452      7.063654
  H      -6.594337     -3.154145      7.484968
  H     -10.095179     -0.476230      4.132202
  H      -8.085999     -1.662671      0.133769
  H      -5.963008     -2.937935     -0.390702
  H      -4.561216     -3.770096      1.497279
  N      -5.175464      0.775590      4.106500
96
Coordinates from ORCA-job orca E -6477.192767114103
  N      -3.830221      3.288747      4.585575
  Mo     -4.140484      1.428466      5.232646
  N      -5.137314      1.212735      6.945116
  C      -4.520757      1.546588      8.224542
  C      -3.482619      2.654729      8.075174
  N      -2.601818      2.384616      6.934239
  C      -2.060730      3.580774      6.280253
  C      -3.131714      4.257493      5.430558
  C      -1.619083      1.316855      7.152200
  C      -1.313381      0.596620      5.840153
  N      -2.543703      0.247627      5.138992
  H      -2.641120      5.021288      4.798844
  H      -3.840615      4.808920      6.078832
  H      -1.248281      3.252073      5.616175
  H      -1.630456      4.294308      7.011264
  H      -0.742277     -0.320898      6.074917
  H      -0.649802      1.217122      5.205535
  H      -2.066565      0.593656      7.848387
  H      -0.689348      1.700378      7.616230
  H      -5.296711      1.887403      8.937190
  H      -4.059166      0.649837      8.685693
  H      -4.002369      3.603045      7.873198
  H      -2.914103      2.780076      9.017816
  C      -4.410181      3.893654      3.389107
  C      -5.606618      4.816334      3.675728
  C      -6.857495      4.077467      4.103254
  O      -7.322355      3.342650      2.938157
  C      -8.548803      2.832447      2.969327
  N      -9.315363      2.957687      4.040231
  C     -10.575721      2.456967      3.957052
  N     -11.154782      1.873689      2.926936
  C     -10.365561      1.728080      1.815514
  C     -10.877406      1.115500      0.648819
  C     -10.044141      0.956520     -0.436815
  C      -8.704829      1.401858     -0.352486
  N      -8.192941      1.999183      0.715459
  C      -9.013350      2.167674      1.778804
  C      -2.406894     -0.843460      4.177188
  C      -1.908114     -0.380715      2.798153
  C      -2.095505     -1.497132      1.783653
  O      -1.964871     -1.054779      0.401189
  C      -3.021834     -0.433287     -0.130825
  N      -4.073131     -0.128895      0.607615
  C      -5.113636      0.496945      0.000023
  N      -5.218765      0.824330     -1.274474
  C      -4.140331      0.502626     -2.057360
  C      -4.151778      0.795113     -3.441421
  C      -3.051178      0.461136     -4.202739
  C      -1.944713     -0.161221     -3.580396
  N      -1.891482     -0.454736     -2.288840
  C      -2.973054     -0.129064     -1.538167
  C      -6.294867      0.334471      7.083062
  C      -5.916918     -1.084318      7.566011
  C      -6.820870     -2.178843      7.027437
  O      -6.485442     -2.445422      5.631888
  C      -7.300727     -2.024494      4.663343
  N      -8.421188     -1.380867      4.937653
  C      -9.183887     -0.984202      3.886239
  N      -8.943754     -1.153535      2.602952
  C      -7.788176     -1.826021      2.302997
  C      -7.436793     -2.066894      0.954704
  C      -6.283493     -2.771306      0.686040
  C      -5.491320     -3.230980      1.763042
  N      -5.773297     -3.011849      3.039622
  C      -6.904751     -2.314063      3.306909
  H      -3.626660      4.480146      2.872292
  H      -4.722953      3.093426      2.706905
  H      -5.347025      5.540637      4.462978
  H      -5.835902      5.399787      2.769850
  H      -7.653729      4.760394      4.430282
  H      -6.663903      3.356310      4.912018
  H     -11.176714      2.565779      4.864907
  H     -11.912284      0.772673      0.646977
  H     -10.398031      0.483744     -1.354178
  H      -8.020087      1.259561     -1.194079
  H      -1.730929     -1.616474      4.591446
  H      -3.394631     -1.308662      4.046125
  H      -0.857312     -0.054950      2.833610
  H      -2.528573      0.475993      2.500077
  H      -3.092374     -1.941141      1.907847
  H      -1.330765     -2.279138      1.878699
  H      -5.949633      0.766488      0.653267
  H      -5.032865      1.278306     -3.865953
  H      -3.020842      0.668491     -5.273338
  H      -1.066005     -0.429567     -4.176035
  H      -6.784011      0.274530      6.104460
  H      -7.026533      0.777257      7.788082
  H      -4.886579     -1.304499      7.241081
  H      -5.926075     -1.143329      8.666731
  H      -7.885499     -1.924348      7.105352
  H      -6.629670     -3.133119      7.537925
  H     -10.107236     -0.458927      4.150690
  H      -8.088089     -1.684743      0.169348
  H      -5.969532     -2.972676     -0.338940
  H      -4.580577     -3.803614      1.559278
  N      -5.189974      0.760978      4.110093
96
Coordinates from ORCA-job orca E -6477.192871611325
  N      -3.828217      3.273957      4.568419
  Mo     -4.150266      1.418562      5.224996
  N      -5.137488      1.219077      6.944977
  C      -4.513312      1.555688      8.219511
  C      -3.467635      2.655237      8.059732
  N      -2.595907      2.373195      6.914475
  C      -2.049496      3.562837      6.253832
  C      -3.120622      4.242256      5.406528
  C      -1.619671      1.299301      7.132024
  C      -1.326821      0.569684      5.822113
  N      -2.562902      0.226079      5.128179
  H      -2.630055      5.001867      4.769849
  H      -3.824097      4.798264      6.056862
  H      -1.241662      3.227103      5.587979
  H      -1.612309      4.276485      6.980484
  H      -0.760924     -0.350781      6.058480
  H      -0.661751      1.181887      5.180527
  H      -2.067664      0.583324      7.835484
  H      -0.683869      1.678906      7.587461
  H      -5.283492      1.905275      8.934101
  H      -4.055369      0.658204      8.682677
  H      -3.979750      3.607145      7.857121
  H      -2.891910      2.777992      8.998482
  C      -4.404221      3.875117      3.367931
  C      -5.597777      4.803837      3.646952
  C      -6.853412      4.072850      4.074462
  O      -7.322155      3.340800      2.908539
  C      -8.546928      2.826023      2.946952
  N      -9.308386      2.955116      4.020726
  C     -10.567976      2.453149      3.944882
  N     -11.151154      1.863631      2.920140
  C     -10.367126      1.713004      1.806281
  C     -10.883245      1.093033      0.645132
  C     -10.054828      0.932287     -0.444755
  C      -8.716417      1.382724     -0.369951
  N      -8.200736      1.985525      0.693001
  C      -9.015966      2.155849      1.760881
  C      -2.435313     -0.863582      4.163809
  C      -1.922634     -0.402469      2.789590
  C      -2.104099     -1.514147      1.767782
  O      -1.971025     -1.058302      0.390052
  C      -3.026351     -0.429365     -0.135561
  N      -4.084901     -0.150067      0.601644
  C      -5.122442      0.488453      0.002222
  N      -5.218096      0.851702     -1.263301
  C      -4.132037      0.554671     -2.045841
  C      -4.131775      0.887388     -3.420982
  C      -3.024238      0.576083     -4.181853
  C      -1.922496     -0.063084     -3.567990
  N      -1.879626     -0.392614     -2.284559
  C      -2.967751     -0.088715     -1.534239
  C      -6.302041      0.352009      7.093615
  C      -5.936701     -1.062507      7.597475
  C      -6.845433     -2.156997      7.067452
  O      -6.504857     -2.442855      5.677811
  C      -7.309876     -2.022977      4.700137
  N      -8.429120     -1.372013      4.960695
  C      -9.181186     -0.979468      3.900175
  N      -8.931741     -1.160735      2.620118
  C      -7.777977     -1.842204      2.334867
  C      -7.417625     -2.097779      0.991477
  C      -6.265865     -2.810563      0.738307
  C      -5.483628     -3.261456      1.824497
  N      -5.774300     -3.029104      3.096680
  C      -6.905124     -2.325135      3.349354
  H      -3.618129      4.457364      2.849545
  H      -4.719717      3.072476      2.689366
  H      -5.336755      5.530862      4.431889
  H      -5.821815      5.385661      2.738225
  H      -7.644839      4.761009      4.401454
  H      -6.665449      3.350697      4.884374
  H     -11.164743      2.564930      4.854917
  H     -11.917596      0.747710      0.650064
  H     -10.412528      0.455598     -1.358071
  H      -8.035855      1.241621     -1.216391
  H      -1.773217     -1.648238      4.578836
  H      -3.428958     -1.312616      4.026094
  H      -0.870839     -0.080733      2.835027
  H      -2.536056      0.458221      2.489199
  H      -3.099358     -1.964428      1.884914
  H      -1.335943     -2.293171      1.858393
  H      -5.965564      0.734740      0.655325
  H      -5.009880      1.381696     -3.839195
  H      -2.985086      0.814354     -5.245738
  H      -1.038886     -0.314706     -4.163608
  H      -6.789336      0.281596      6.115155
  H      -7.031718      0.809955      7.790398
  H      -4.905735     -1.294335      7.282371
  H      -5.953606     -1.107487      8.698482
  H      -7.908832     -1.894253      7.136796
  H      -6.663285     -3.105979      7.589756
  H     -10.103251     -0.445811      4.153202
  H      -8.060480     -1.718602      0.197122
  H      -5.945085     -3.023848     -0.281788
  H      -4.573627     -3.839238      1.632776
  N      -5.207997      0.756310      4.108121
96
Coordinates from ORCA-job orca E -6477.192964650912
  N      -3.827823      3.249424      4.546890
  Mo     -4.153737      1.400380      5.221175
  N      -5.126402      1.218707      6.949185
  C      -4.491412      1.559261      8.216629
  C      -3.443128      2.654115      8.042184
  N      -2.581181      2.362440      6.892219
  C      -2.037275      3.546218      6.220199
  C      -3.112503      4.221486      5.375071
  C      -1.605154      1.288541      7.107309
  C      -1.327286      0.549659      5.798889
  N      -2.570481      0.203246      5.119460
  H      -2.625827      4.976265      4.730280
  H      -3.811364      4.781609      6.026890
  H      -1.233543      3.205430      5.552569
  H      -1.595180      4.264789      6.939194
  H      -0.758030     -0.369393      6.032683
  H      -0.669349      1.158474      5.146683
  H      -2.044911      0.578621      7.821914
  H      -0.663064      1.670367      7.547863
  H      -5.253247      1.913996      8.937324
  H      -4.030924      0.662602      8.678849
  H      -3.951850      3.606668      7.837497
  H      -2.860221      2.778844      8.976037
  C      -4.405718      3.843430      3.344836
  C      -5.598710      4.774592      3.620095
  C      -6.857111      4.050518      4.051486
  O      -7.329339      3.318652      2.887733
  C      -8.559704      2.816845      2.925413
  N      -9.322742      2.962471      3.994931
  C     -10.587601      2.474871      3.917101
  N     -11.172274      1.880052      2.895975
  C     -10.385642      1.711046      1.787346
  C     -10.901771      1.079536      0.631693
  C     -10.070186      0.900992     -0.452844
  C      -8.729445      1.346984     -0.378687
  N      -8.214129      1.958821      0.679360
  C      -9.031140      2.143917      1.742939
  C      -2.448546     -0.883472      4.151971
  C      -1.927420     -0.419306      2.781898
  C      -2.096608     -1.525164      1.752181
  O      -1.963966     -1.052752      0.380271
  C      -3.022027     -0.423230     -0.141107
  N      -4.092266     -0.175799      0.590551
  C      -5.128535      0.470490     -0.003759
  N      -5.212090      0.869496     -1.259079
  C      -4.113835      0.604814     -2.036143
  C      -4.099088      0.979257     -3.400159
  C      -2.978279      0.701018     -4.155164
  C      -1.878989      0.051984     -3.546771
  N      -1.849833     -0.316042     -2.273353
  C      -2.950436     -0.043155     -1.528614
  C      -6.299385      0.364854      7.110617
  C      -5.954206     -1.048154      7.631305
  C      -6.878887     -2.134484      7.111213
  O      -6.539071     -2.443405      5.726959
  C      -7.333423     -2.022244      4.741039
  N      -8.445255     -1.353957      4.988732
  C      -9.184696     -0.958924      3.920323
  N      -8.929919     -1.153477      2.643324
  C      -7.784088     -1.853014      2.371572
  C      -7.417838     -2.121551      1.032158
  C      -6.270555     -2.845146      0.791893
  C      -5.501203     -3.297877      1.887738
  N      -5.799250     -3.056730      3.156530
  C      -6.924508     -2.339715      3.395862
  H      -3.622548      4.425374      2.822027
  H      -4.723474      3.036474      2.671891
  H      -5.336434      5.505332      4.401911
  H      -5.820620      5.355599      2.710496
  H      -7.642946      4.744605      4.378492
  H      -6.671644      3.331129      4.864693
  H     -11.187211      2.599523      4.823674
  H     -11.939005      0.738741      0.637046
  H     -10.428290      0.414082     -1.361522
  H      -8.045944      1.192795     -1.220122
  H      -1.793354     -1.674785      4.564546
  H      -3.445145     -1.324514      4.010914
  H      -0.876246     -0.095914      2.835164
  H      -2.538750      0.442912      2.480917
  H      -3.086483     -1.988146      1.862233
  H      -1.319971     -2.296200      1.837144
  H      -5.983178      0.687969      0.644352
  H      -4.976724      1.477987     -3.813766
  H      -2.927047      0.972943     -5.210241
  H      -0.985085     -0.174698     -4.137848
  H      -6.786404      0.287135      6.133890
  H      -7.023339      0.839047      7.800770
  H      -4.926390     -1.298249      7.322253
  H      -5.975379     -1.081518      8.732215
  H      -7.937286     -1.852473      7.173927
  H      -6.714801     -3.080195      7.645396
  H     -10.101208     -0.412587      4.164290
  H      -8.051167     -1.739818      0.229379
  H      -5.943102     -3.064622     -0.225370
  H      -4.593801     -3.882791      1.706423
  N      -5.221360      0.736084      4.114379
96
Coordinates from ORCA-job orca E -6477.193046411471
  N      -3.825431      3.230512      4.526610
  Mo     -4.161904      1.387299      5.214877
  N      -5.125618      1.226005      6.949360
  C      -4.481231      1.569648      8.211299
  C      -3.425026      2.654989      8.023461
  N      -2.572518      2.347775      6.869000
  C      -2.022054      3.523551      6.187449
  C      -3.098278      4.201922      5.344873
  C      -1.604214      1.266441      7.085800
  C      -1.339947      0.517007      5.780427
  N      -2.590202      0.175246      5.109147
  H      -2.612080      4.951202      4.692590
  H      -3.789500      4.768022      6.000387
  H      -1.223018      3.172992      5.518573
  H      -1.572242      4.243102      6.900504
  H      -0.774999     -0.404395      6.015300
  H      -0.681650      1.118119      5.120180
  H      -2.045435      0.564716      7.808352
  H      -0.655513      1.643133      7.517678
  H      -5.236598      1.933900      8.934632
  H      -4.023347      0.672409      8.676137
  H      -3.927940      3.609843      7.813720
  H      -2.834784      2.781970      8.952845
  C      -4.407407      3.819449      3.323870
  C      -5.596925      4.756674      3.595562
  C      -6.859006      4.041602      4.031939
  O      -7.336979      3.308294      2.871778
  C      -8.569605      2.811473      2.914873
  N      -9.328540      2.961838      3.988185
  C     -10.595248      2.475686      3.917433
  N     -11.183882      1.877024      2.900781
  C     -10.399817      1.699385      1.790055
  C     -10.918150      1.057214      0.641727
  C     -10.088797      0.864582     -0.441954
  C      -8.749164      1.311394     -0.376203
  N      -8.231700      1.935115      0.673811
  C      -9.045318      2.130536      1.738249
  C      -2.477577     -0.906897      4.135481
  C      -1.945761     -0.438910      2.770890
  C      -2.106259     -1.538393      1.732490
  O      -1.962866     -1.051944      0.366576
  C      -3.016705     -0.415335     -0.154142
  N      -4.096604     -0.191784      0.569349
  C      -5.127648      0.465761     -0.021498
  N      -5.197629      0.897539     -1.266872
  C      -4.088988      0.657354     -2.036412
  C      -4.058682      1.068788     -3.389893
  C      -2.927833      0.814328     -4.136919
  C      -1.834505      0.152053     -3.531652
  N      -1.819440     -0.250065     -2.268172
  C      -2.929823     -0.000022     -1.530766
  C      -6.308196      0.387470      7.121682
  C      -5.978229     -1.021474      7.662818
  C      -6.909665     -2.104992      7.148182
  O      -6.561812     -2.431794      5.771080
  C      -7.343987     -2.011931      4.775156
  N      -8.453409     -1.334896      5.007058
  C      -9.182007     -0.946234      3.928984
  N      -8.919182     -1.156366      2.655660
  C      -7.775243     -1.863966      2.400241
  C      -7.400405     -2.149331      1.066296
  C      -6.254438     -2.880723      0.842901
  C      -5.494298     -3.322101      1.949035
  N      -5.800615     -3.065429      3.212837
  C      -6.925582     -2.343038      3.436176
  H      -3.627268      4.398575      2.793156
  H      -4.731190      3.008584      2.658704
  H      -5.330107      5.490926      4.373067
  H      -5.816266      5.335704      2.684119
  H      -7.639139      4.742634      4.358332
  H      -6.675715      3.325230      4.848565
  H     -11.193651      2.607449      4.825312
  H     -11.954917      0.718586      0.652562
  H     -10.448397      0.365162     -1.343141
  H      -8.067687      1.147918     -1.217487
  H      -1.832685     -1.709048      4.544453
  H      -3.478916     -1.334855      3.987792
  H      -0.894369     -0.117701      2.833590
  H      -2.551674      0.426870      2.469040
  H      -3.095456     -2.006727      1.830366
  H      -1.327490     -2.307210      1.816555
  H      -5.990203      0.662343      0.621157
  H      -4.932757      1.576069     -3.801170
  H      -2.864084      1.115389     -5.183508
  H      -0.933049     -0.056463     -4.116722
  H      -6.794440      0.300242      6.144648
  H      -7.028494      0.879254      7.804149
  H      -4.950058     -1.285326      7.364696
  H      -6.008164     -1.041873      8.763945
  H      -7.966271     -1.812353      7.199485
  H      -6.758409     -3.045649      7.693856
  H     -10.095574     -0.389561      4.159655
  H      -8.026403     -1.775042      0.254446
  H      -5.921006     -3.114895     -0.168846
  H      -4.587730     -3.912817      1.781207
  N      -5.234919      0.725255      4.114052
96
Coordinates from ORCA-job orca E -6477.193134931242
  N      -3.828683      3.201737      4.504238
  Mo     -4.175320      1.368507      5.211081
  N      -5.125943      1.227181      6.954353
  C      -4.469255      1.574099      8.208983
  C      -3.405970      2.649558      8.005081
  N      -2.566017      2.328894      6.845588
  C      -2.013228      3.496076      6.151382
  C      -3.091186      4.174676      5.311467
  C      -1.604251      1.241608      7.060652
  C      -1.354290      0.484192      5.757250
  N      -2.611357      0.147371      5.096132
  H      -2.603869      4.915752      4.650666
  H      -3.774017      4.750044      5.967119
  H      -1.220818      3.135965      5.479973
  H      -1.553993      4.218109      6.855422
  H      -0.793875     -0.439935      5.991941
  H      -0.697364      1.078341      5.089499
  H      -2.044909      0.546527      7.789956
  H      -0.649537      1.612837      7.483776
  H      -5.216557      1.949638      8.934701
  H      -4.015824      0.676882      8.677700
  H      -3.905021      3.605891      7.792645
  H      -2.807373      2.780853      8.928080
  C      -4.410171      3.785052      3.298519
  C      -5.590053      4.735782      3.565460
  C      -6.858931      4.035095      4.006175
  O      -7.341598      3.296851      2.852131
  C      -8.575206      2.803625      2.902614
  N      -9.330330      2.964340      3.976255
  C     -10.598617      2.480688      3.912661
  N     -11.191158      1.873743      2.903359
  C     -10.410541      1.684936      1.792455
  C     -10.933534      1.033204      0.651751
  C     -10.108500      0.832779     -0.433930
  C      -8.768615      1.280952     -0.377371
  N      -8.246438      1.912133      0.665950
  C      -9.055888      2.115274      1.732159
  C      -2.505012     -0.929235      4.115952
  C      -1.962696     -0.453786      2.758705
  C      -2.116376     -1.543115      1.708740
  O      -1.963715     -1.038851      0.350623
  C      -3.014283     -0.398096     -0.170297
  N      -4.106550     -0.199549      0.541954
  C      -5.133924      0.464426     -0.048933
  N      -5.188816      0.924926     -1.284796
  C      -4.067220      0.711560     -2.042803
  C      -4.020640      1.155812     -3.385843
  C      -2.877640      0.927166     -4.121348
  C      -1.788497      0.257627     -3.515374
  N      -1.788394     -0.175021     -2.261867
  C      -2.910859      0.049617     -1.535580
  C      -6.319709      0.408340      7.143294
  C      -6.007385     -0.996513      7.705085
  C      -6.946799     -2.076417      7.196075
  O      -6.589271     -2.422336      5.825830
  C      -7.357576     -2.006229      4.817437
  N      -8.465478     -1.321330      5.031377
  C      -9.178681     -0.936476      3.941938
  N      -8.901315     -1.155861      2.673079
  C      -7.758518     -1.871408      2.436081
  C      -7.368058     -2.166355      1.108666
  C      -6.223617     -2.905942      0.904268
  C      -5.480815     -3.346207      2.022901
  N      -5.802041     -3.080071      3.281221
  C      -6.925069     -2.349336      3.485615
  H      -3.627553      4.353234      2.759660
  H      -4.743429      2.970976      2.641753
  H      -5.315152      5.472206      4.337951
  H      -5.804309      5.310873      2.650402
  H      -7.633161      4.746352      4.324791
  H      -6.682605      3.325060      4.829713
  H     -11.194511      2.623761      4.819270
  H     -11.970588      0.695132      0.669201
  H     -10.471733      0.327699     -1.330340
  H      -8.091255      1.113997     -1.221600
  H      -1.866824     -1.738815      4.520996
  H      -3.508909     -1.348696      3.961003
  H      -0.911041     -0.136371      2.832030
  H      -2.562607      0.416838      2.458279
  H      -3.105173     -2.014291      1.794987
  H      -1.336454     -2.311110      1.788577
  H      -6.008220      0.639360      0.585043
  H      -4.892481      1.667139     -3.798464
  H      -2.800986      1.253937     -5.159573
  H      -0.877721      0.069053     -4.091461
  H      -6.810643      0.313019      6.169425
  H      -7.030230      0.921361      7.820411
  H      -4.980075     -1.275786      7.417207
  H      -6.044648     -1.002804      8.806212
  H      -8.001039     -1.771731      7.234344
  H      -6.810420     -3.011906      7.754721
  H     -10.092011     -0.374046      4.157710
  H      -7.981730     -1.793628      0.286538
  H      -5.878822     -3.148885     -0.101815
  H      -4.576884     -3.945152      1.870592
  N      -5.259537      0.706642      4.120473
96
Coordinates from ORCA-job orca E -6477.193254558259
  N      -3.829615      3.165797      4.482412
  Mo     -4.177159      1.342859      5.212044
  N      -5.118373      1.224696      6.962762
  C      -4.447440      1.575886      8.209538
  C      -3.379685      2.643210      7.987463
  N      -2.551484      2.309673      6.823814
  C      -2.001420      3.469438      6.113971
  C      -3.083356      4.143361      5.275002
  C      -1.592669      1.220107      7.039631
  C      -1.353652      0.454534      5.739882
  N      -2.616509      0.116484      5.090010
  H      -2.595667      4.874242      4.603132
  H      -3.757865      4.730361      5.928820
  H      -1.214198      3.100840      5.440745
  H      -1.535227      4.197199      6.807599
  H      -0.794362     -0.469831      5.976118
  H      -0.700831      1.043546      5.064438
  H      -2.031683      0.531530      7.775944
  H      -0.633987      1.588997      7.455070
  H      -5.186442      1.963474      8.937532
  H      -3.997942      0.679309      8.683277
  H      -3.879601      3.598664      7.770071
  H      -2.773327      2.784795      8.903340
  C      -4.416890      3.740461      3.276050
  C      -5.587011      4.702882      3.542738
  C      -6.860553      4.013917      3.989167
  O      -7.347570      3.263863      2.845278
  C      -8.586634      2.784674      2.896361
  N      -9.344771      2.962825      3.964304
  C     -10.617691      2.491039      3.898994
  N     -11.210133      1.876841      2.894346
  C     -10.425654      1.670002      1.788999
  C     -10.948413      1.008541      0.654243
  C     -10.121524      0.794803     -0.427733
  C      -8.780042      1.238656     -0.372369
  N      -8.257026      1.874821      0.667242
  C      -9.068463      2.090824      1.729081
  C      -2.509658     -0.952824      4.102540
  C      -1.974118     -0.461871      2.748690
  C      -2.129486     -1.537960      1.685495
  O      -1.967740     -1.015606      0.335255
  C      -3.013875     -0.370996     -0.187748
  N      -4.117730     -0.190343      0.512153
  C      -5.141236      0.476021     -0.083080
  N      -5.180592      0.955786     -1.312469
  C      -4.046187      0.764727     -2.056195
  C      -3.981650      1.234346     -3.390242
  C      -2.824649      1.031577     -4.110474
  C      -1.739129      0.361702     -3.498534
  N      -1.755902     -0.096034     -2.254121
  C      -2.892561      0.102608     -1.542893
  C      -6.327849      0.433914      7.171420
  C      -6.040407     -0.971292      7.746712
  C      -6.992780     -2.041252      7.239393
  O      -6.625771     -2.402075      5.875070
  C      -7.382688     -1.993191      4.855585
  N      -8.490310     -1.303387      5.051883
  C      -9.190395     -0.925725      3.951628
  N      -8.899804     -1.155806      2.687247
  C      -7.756011     -1.875275      2.468446
  C      -7.349824     -2.179598      1.147946
  C      -6.204946     -2.923283      0.961918
  C      -5.476874     -3.358744      2.092716
  N      -5.813679     -3.083807      3.345595
  C      -6.936093     -2.348015      3.531179
  H      -3.635063      4.296445      2.723493
  H      -4.761073      2.922316      2.631206
  H      -5.303712      5.439882      4.310588
  H      -5.798541      5.273470      2.624572
  H      -7.631431      4.734148      4.297483
  H      -6.688096      3.312802      4.821168
  H     -11.217134      2.651075      4.800455
  H     -11.987298      0.674793      0.672962
  H     -10.483766      0.283373     -1.320878
  H      -8.102678      1.064972     -1.215565
  H      -1.863594     -1.761011      4.498016
  H      -3.511254     -1.377478      3.947824
  H      -0.922685     -0.144046      2.821928
  H      -2.575871      0.411152      2.458323
  H      -3.120493     -2.005114      1.762527
  H      -1.352501     -2.309965      1.758486
  H      -6.025536      0.637591      0.541617
  H      -4.851048      1.745573     -3.807999
  H      -2.733573      1.378951     -5.141096
  H      -0.816560      0.194883     -4.062160
  H      -6.831548      0.339824      6.203534
  H      -7.019144      0.971352      7.849890
  H      -5.016736     -1.270053      7.465302
  H      -6.082110     -0.968087      8.847907
  H      -8.042583     -1.720391      7.264338
  H      -6.876349     -2.973758      7.807933
  H     -10.104833     -0.360995      4.152315
  H      -7.953437     -1.812517      0.316337
  H      -5.849470     -3.174825     -0.038710
  H      -4.574010     -3.962768      1.955695
  N      -5.269003      0.671507      4.133986
96
Coordinates from ORCA-job orca E -6477.193311644888
  N      -3.832420      3.133671      4.460087
  Mo     -4.185185      1.321118      5.209456
  N      -5.116369      1.227013      6.967960
  C      -4.431845      1.581808      8.206798
  C      -3.357596      2.638479      7.967918
  N      -2.541891      2.289710      6.800452
  C      -1.991060      3.440652      6.077216
  C      -3.074774      4.113279      5.239493
  C      -1.589417      1.195126      7.018029
  C      -1.362418      0.421130      5.721658
  N      -2.631008      0.086142      5.080564
  H      -2.585645      4.834651      4.558459
  H      -3.740708      4.711479      5.891550
  H      -1.209481      3.063575      5.402259
  H      -1.517373      4.171662      6.762059
  H      -0.807573     -0.505324      5.960753
  H      -0.709733      1.002409      5.039421
  H      -2.030223      0.514445      7.760646
  H      -0.626197      1.559349      7.427172
  H      -5.161761      1.982329      8.936805
  H      -3.987900      0.684963      8.684530
  H      -3.853213      3.595457      7.747202
  H      -2.742504      2.784193      8.877260
  C      -4.422047      3.702073      3.251554
  C      -5.582855      4.676278      3.516471
  C      -6.860426      3.999376      3.967953
  O      -7.350311      3.239769      2.831508
  C      -8.593477      2.771598      2.884525
  N      -9.352228      2.966195      3.949225
  C     -10.628592      2.502494      3.887129
  N     -11.223104      1.880595      2.888778
  C     -10.438259      1.656825      1.786461
  C     -10.963946      0.985586      0.659072
  C     -10.138350      0.756140     -0.420398
  C      -8.795428      1.194474     -0.369410
  N      -8.268613      1.838021      0.663923
  C      -9.078762      2.069088      1.723186
  C      -2.526927     -0.976758      4.085474
  C      -1.993239     -0.474700      2.734803
  C      -2.147817     -1.539907      1.660781
  O      -1.974396     -1.001045      0.318568
  C      -3.016240     -0.351105     -0.206017
  N      -4.130224     -0.188229      0.482387
  C      -5.148726      0.483871     -0.114407
  N      -5.173330      0.987016     -1.334924
  C      -4.026518      0.818785     -2.065138
  C      -3.942184      1.320306     -3.386433
  C      -2.770345      1.144909     -4.090867
  C      -1.690001      0.469437     -3.476353
  N      -1.725544     -0.018784     -2.244158
  C      -2.876538      0.152989     -1.548452
  C      -6.337016      0.459129      7.195522
  C      -6.067888     -0.943368      7.787522
  C      -7.026917     -2.008941      7.282536
  O      -6.649590     -2.384739      5.925132
  C      -7.395692     -1.983179      4.895004
  N      -8.502023     -1.286035      5.074737
  C      -9.189974     -0.914680      3.964773
  N      -8.888357     -1.156694      2.705661
  C      -7.745272     -1.883382      2.504027
  C      -7.326582     -2.198494      1.190710
  C      -6.182687     -2.947435      1.021514
  C      -5.468260     -3.378839      2.162564
  N      -5.817120     -3.094193      3.409671
  C      -6.937764     -2.351825      3.578253
  H      -3.638167      4.245123      2.688696
  H      -4.776839      2.881006      2.615646
  H      -5.292293      5.413759      4.280627
  H      -5.791667      5.242893      2.595248
  H      -7.628273      4.726434      4.266562
  H      -6.693707      3.305938      4.807021
  H     -11.228663      2.677015      4.786063
  H     -12.004125      0.657020      0.681525
  H     -10.502003      0.236231     -1.308199
  H      -8.120939      1.009458     -1.211692
  H      -1.879065     -1.786923      4.474000
  H      -3.528669     -1.400637      3.930119
  H      -0.942038     -0.156908      2.809516
  H      -2.595399      0.400683      2.451943
  H      -3.142061     -2.001986      1.726496
  H      -1.375070     -2.316346      1.730101
  H      -6.041464      0.631183      0.501440
  H      -4.807613      1.835489     -3.806941
  H      -2.663474      1.518163     -5.110639
  H      -0.755080      0.325656     -4.027167
  H      -6.851795      0.361652      6.233306
  H      -7.012630      1.018214      7.872654
  H      -5.045782     -1.256340      7.515782
  H      -6.115802     -0.927950      8.888278
  H      -8.073504     -1.677513      7.293382
  H      -6.925696     -2.937113      7.861220
  H     -10.104479     -0.343488      4.151318
  H      -7.920097     -1.834185      0.350273
  H      -5.817866     -3.206442      0.026246
  H      -4.566536     -3.986604      2.038860
  N      -5.287284      0.646591      4.143610
96
Coordinates from ORCA-job orca E -6477.193343817347
  N      -3.828409      3.126600      4.458327
  Mo     -4.178204      1.315432      5.210579
  N      -5.114810      1.228997      6.967827
  C      -4.429797      1.587122      8.206322
  C      -3.353675      2.641267      7.965169
  N      -2.536835      2.287417      6.799548
  C      -1.984789      3.436292      6.073746
  C      -3.067002      4.107524      5.232143
  C      -1.584737      1.193588      7.022682
  C      -1.355344      0.416430      5.729148
  N      -2.622838      0.080235      5.086508
  H      -2.575765      4.824088      4.547522
  H      -3.731544      4.711379      5.880935
  H      -1.202030      3.057556      5.400635
  H      -1.512386      4.168952      6.758156
  H      -0.801590     -0.509663      5.972768
  H      -0.700453      0.994857      5.046779
  H      -2.028210      0.515624      7.766048
  H      -0.622773      1.559025      7.433552
  H      -5.159311      1.992289      8.934503
  H      -3.988467      0.690416      8.687023
  H      -3.847396      3.598600      7.741479
  H      -2.738543      2.787818      8.874915
  C      -4.417304      3.689999      3.247336
  C      -5.575947      4.666936      3.509525
  C      -6.854481      3.993426      3.962561
  O      -7.344518      3.227608      2.829038
  C      -8.589987      2.764779      2.880001
  N      -9.351972      2.967452      3.941005
  C     -10.630132      2.508862      3.875989
  N     -11.223779      1.885873      2.877471
  C     -10.436151      1.655066      1.778444
  C     -10.961137      0.984648      0.650309
  C     -10.133505      0.751512     -0.427238
  C      -8.788999      1.184350     -0.372475
  N      -8.262217      1.825674      0.662129
  C      -9.074537      2.061117      1.718873
  C      -2.513966     -0.980250      4.089927
  C      -1.990038     -0.471330      2.737846
  C      -2.147087     -1.532944      1.661010
  O      -1.974819     -0.989435      0.320485
  C      -3.019303     -0.339608     -0.200528
  N      -4.131854     -0.179287      0.491455
  C      -5.154253      0.489176     -0.102745
  N      -5.183817      0.992050     -1.323532
  C      -4.037397      0.829600     -2.055958
  C      -3.956937      1.333325     -3.376592
  C      -2.785873      1.163958     -4.083610
  C      -1.701674      0.492930     -3.471652
  N      -1.733488      0.002813     -2.239758
  C      -2.883837      0.168065     -1.542216
  C      -6.338214      0.466281      7.199592
  C      -6.074891     -0.938146      7.790534
  C      -7.033751     -2.001575      7.281085
  O      -6.653776     -2.377954      5.924975
  C      -7.401523     -1.982572      4.893629
  N      -8.509429     -1.287588      5.070692
  C      -9.197843     -0.921680      3.959178
  N      -8.895233     -1.167532      2.700864
  C      -7.750645     -1.892354      2.502301
  C      -7.330525     -2.211899      1.190578
  C      -6.186290     -2.960910      1.024843
  C      -5.472879     -3.388355      2.168003
  N      -5.822852     -3.098852      3.413757
  C      -6.943312     -2.355991      3.578783
  H      -3.631440      4.226047      2.680547
  H      -4.774938      2.866941      2.616095
  H      -5.285246      5.404591      4.273118
  H      -5.783086      5.231335      2.586616
  H      -7.622614      4.721981      4.256898
  H      -6.690315      3.302836      4.804539
  H     -11.232402      2.690307      4.771752
  H     -12.002449      0.660966      0.670205
  H     -10.496241      0.233373     -1.316154
  H      -8.113773      0.997019     -1.213880
  H      -1.858995     -1.785963      4.475147
  H      -3.513318     -1.410753      3.938362
  H      -0.940066     -0.148254      2.806575
  H      -2.598840      0.401558      2.462086
  H      -3.142690     -1.991439      1.725902
  H      -1.376518     -2.311880      1.727436
  H      -6.046134      0.634005      0.515419
  H      -4.824712      1.845364     -3.795184
  H      -2.682492      1.538642     -5.103317
  H      -0.767133      0.354838     -4.024371
  H      -6.859123      0.372087      6.239569
  H      -7.007475      1.029440      7.880065
  H      -5.052471     -1.252358      7.522015
  H      -6.126452     -0.923379      8.890900
  H      -8.079302     -1.668131      7.287719
  H      -6.936795     -2.930224      7.859785
  H     -10.114182     -0.353357      4.143600
  H      -7.923877     -1.852555      0.349112
  H      -5.821182     -3.223781      0.030865
  H      -4.570742     -3.996293      2.047474
  N      -5.277857      0.637976      4.144782
96
Coordinates from ORCA-job orca E -6477.193368771520
  N      -3.827503      3.120399      4.452866
  Mo     -4.182131      1.311886      5.209503
  N      -5.118987      1.235788      6.967439
  C      -4.432915      1.597418      8.204376
  C      -3.352263      2.645877      7.959345
  N      -2.537779      2.283359      6.794566
  C      -1.980728      3.427322      6.064733
  C      -3.060233      4.100719      5.221632
  C      -1.590244      1.186424      7.022671
  C      -1.362845      0.403749      5.732284
  N      -2.630453      0.071888      5.088005
  H      -2.567384      4.813053      4.534161
  H      -3.721935      4.709513      5.868720
  H      -1.200195      3.043736      5.392098
  H      -1.505379      4.160052      6.747096
  H      -0.813907     -0.524183      5.980312
  H      -0.703361      0.976020      5.049219
  H      -2.037906      0.513027      7.767424
  H      -0.627809      1.549851      7.433774
  H      -5.160595      2.008950      8.930812
  H      -3.995465      0.700587      8.688417
  H      -3.839097      3.606021      7.733849
  H      -2.735302      2.788865      8.868422
  C      -4.414680      3.680570      3.239199
  C      -5.570753      4.661724      3.498198
  C      -6.850197      3.992817      3.954834
  O      -7.341627      3.223056      2.823721
  C      -8.587090      2.761988      2.877109
  N      -9.346532      2.967531      3.939987
  C     -10.624036      2.507377      3.880671
  N     -11.220261      1.881007      2.886001
  C     -10.436221      1.648051      1.784827
  C     -10.964480      0.972574      0.660901
  C     -10.140079      0.735251     -0.417858
  C      -8.795645      1.169409     -0.368770
  N      -8.265974      1.815443      0.661552
  C      -9.074795      2.054432      1.720002
  C      -2.522898     -0.985732      4.087194
  C      -1.998632     -0.473565      2.736084
  C      -2.154736     -1.532079      1.655906
  O      -1.977283     -0.983769      0.317642
  C      -3.018636     -0.328876     -0.203550
  N      -4.133047     -0.169662      0.485487
  C      -5.152503      0.501376     -0.109814
  N      -5.177876      1.008512     -1.328718
  C      -4.028600      0.848328     -2.057830
  C      -3.942584      1.356636     -3.376089
  C      -2.768783      1.188586     -4.079317
  C      -1.687249      0.515098     -3.465838
  N      -1.724555      0.020867     -2.235927
  C      -2.877583      0.184330     -1.542383
  C      -6.341311      0.473119      7.202293
  C      -6.077005     -0.930478      7.795167
  C      -7.032524     -1.996211      7.286231
  O      -6.652102     -2.371382      5.930472
  C      -7.402149     -1.980141      4.899184
  N      -8.512231     -1.288362      5.075514
  C      -9.202299     -0.926411      3.963597
  N      -8.898993     -1.172737      2.705569
  C      -7.752940     -1.895454      2.507969
  C      -7.332556     -2.216452      1.196618
  C      -6.188095     -2.966123      1.032554
  C      -5.474055     -3.390664      2.175946
  N      -5.823278     -3.098555      3.420981
  C      -6.944588     -2.356162      3.585127
  H      -3.626126      4.210201      2.670682
  H      -4.775196      2.856190      2.611262
  H      -5.278207      5.400988      4.260091
  H      -5.777486      5.224410      2.573884
  H      -7.617666      4.722647      4.247195
  H      -6.687770      3.304435      4.798875
  H     -11.223362      2.689108      4.778940
  H     -12.005546      0.647290      0.685495
  H     -10.505375      0.212045     -1.302937
  H      -8.123079      0.978314     -1.211301
  H      -1.870024     -1.794019      4.470787
  H      -3.523583     -1.413239      3.934757
  H      -0.948933     -0.149510      2.805388
  H      -2.608688      0.399792      2.463583
  H      -3.152314     -1.988073      1.715704
  H      -1.386664     -2.313464      1.722395
  H      -6.046428      0.644284      0.505469
  H      -4.808292      1.870815     -3.796591
  H      -2.661420      1.566544     -5.097155
  H      -0.750820      0.378340     -4.015644
  H      -6.864162      0.377333      6.243875
  H      -7.009591      1.036766      7.882910
  H      -5.053543     -1.242168      7.529311
  H      -6.131095     -0.914088      8.895195
  H      -8.078602     -1.665943      7.293275
  H      -6.932857     -2.924642      7.864391
  H     -10.120148     -0.360040      4.147534
  H      -7.925500     -1.857135      0.353872
  H      -5.823186     -3.230890      0.039528
  H      -4.570960     -3.997946      2.056441
  N      -5.285440      0.636082      4.146529
96
Coordinates from ORCA-job orca E -6477.193379962020
  N      -3.826367      3.109425      4.448285
  Mo     -4.185652      1.305395      5.211034
  N      -5.125480      1.238135      6.967980
  C      -4.442728      1.605515      8.204917
  C      -3.358272      2.649491      7.957875
  N      -2.542386      2.278833      6.796428
  C      -1.980471      3.417373      6.062759
  C      -3.055932      4.090582      5.213863
  C      -1.598826      1.179948      7.030899
  C      -1.368300      0.393873      5.742421
  N      -2.633884      0.065440      5.092378
  H      -2.559313      4.797629      4.523696
  H      -3.717305      4.705065      5.856117
  H      -1.199501      3.029176      5.393414
  H      -1.504841      4.151824      6.743207
  H      -0.823044     -0.535303      5.994052
  H      -0.703329      0.962602      5.061423
  H      -2.051910      0.509492      7.774998
  H      -0.637187      1.541913      7.445402
  H      -5.171212      2.022504      8.927454
  H      -4.008315      0.710151      8.694428
  H      -3.839011      3.611235      7.727889
  H      -2.742503      2.791122      8.868379
  C      -4.407185      3.666215      3.229508
  C      -5.559492      4.653185      3.481398
  C      -6.842936      3.992257      3.939544
  O      -7.336262      3.218735      2.810552
  C      -8.582719      2.760175      2.867559
  N      -9.339200      2.970611      3.932322
  C     -10.617147      2.511395      3.878589
  N     -11.217625      1.883922      2.886939
  C     -10.437938      1.648452      1.783083
  C     -10.971775      0.975355      0.660467
  C     -10.151536      0.735610     -0.421118
  C      -8.805363      1.164197     -0.375773
  N      -8.270598      1.808898      0.652562
  C      -9.075398      2.051226      1.713704
  C      -2.524195     -0.989159      4.087946
  C      -2.001438     -0.471476      2.738088
  C      -2.152173     -1.526744      1.654458
  O      -1.973799     -0.972282      0.318982
  C      -3.017354     -0.317978     -0.199866
  N      -4.130110     -0.161582      0.491512
  C      -5.152492      0.506605     -0.101899
  N      -5.182554      1.013354     -1.320871
  C      -4.034867      0.856184     -2.052421
  C      -3.954238      1.363070     -3.371384
  C      -2.781203      1.198430     -4.076703
  C      -1.695658      0.529390     -3.464711
  N      -1.728471      0.036273     -2.234009
  C      -2.880583      0.196393     -1.538616
  C      -6.345898      0.472952      7.203861
  C      -6.078312     -0.928275      7.801815
  C      -7.026115     -1.998917      7.289930
  O      -6.640892     -2.371997      5.935026
  C      -7.392483     -1.982758      4.904044
  N      -8.503611     -1.292360      5.081601
  C      -9.194427     -0.929412      3.970309
  N      -8.890294     -1.171939      2.712150
  C      -7.744010     -1.894220      2.513334
  C      -7.323088     -2.210973      1.201271
  C      -6.177729     -2.957848      1.035088
  C      -5.465504     -3.386911      2.177562
  N      -5.815397     -3.099917      3.423898
  C      -6.936165     -2.357524      3.589606
  H      -3.613157      4.188779      2.661854
  H      -4.770120      2.840637      2.603948
  H      -5.265242      5.394167      4.241590
  H      -5.762167      5.214198      2.554800
  H      -7.607626      4.726879      4.226967
  H      -6.686196      3.306903      4.787709
  H     -11.213052      2.694935      4.778963
  H     -12.013859      0.654050      0.688121
  H     -10.521634      0.214979     -1.305621
  H      -8.135827      0.970189     -1.220293
  H      -1.870338     -1.797303      4.469590
  H      -3.524243     -1.418050      3.935114
  H      -0.952925     -0.143303      2.808196
  H      -2.614807      0.400494      2.468962
  H      -3.148673     -1.985783      1.709875
  H      -1.382425     -2.306438      1.719578
  H      -6.045392      0.646486      0.514288
  H      -4.822746      1.873397     -3.790959
  H      -2.677842      1.575933     -5.095169
  H      -0.759668      0.395855     -4.016069
  H      -6.867302      0.371743      6.244976
  H      -7.017269      1.036938      7.881576
  H      -5.051070     -1.234877      7.543582
  H      -6.140080     -0.909519      8.901599
  H      -8.074101     -1.673430      7.294138
  H      -6.923392     -2.926973      7.868317
  H     -10.113739     -0.364276      4.155782
  H      -7.915441     -1.849581      0.359534
  H      -5.810913     -3.217109      0.040873
  H      -4.562370     -3.993361      2.056478
  N      -5.290319      0.631426      4.148973
96
Coordinates from ORCA-job orca E -6477.193391539976
  N      -3.824921      3.107439      4.443879
  Mo     -4.187452      1.304529      5.207455
  N      -5.129825      1.242446      6.963118
  C      -4.448662      1.612424      8.199900
  C      -3.360566      2.652763      7.951868
  N      -2.545019      2.277680      6.791403
  C      -1.978416      3.413158      6.056518
  C      -3.052086      4.088217      5.207197
  C      -1.604437      1.176923      7.030030
  C      -1.372905      0.387124      5.744052
  N      -2.637799      0.061810      5.091683
  H      -2.554454      4.793343      4.515629
  H      -3.711698      4.704426      5.849292
  H      -1.198920      3.021065      5.387870
  H      -1.500338      4.146643      6.735789
  H      -0.831414     -0.543269      5.999065
  H      -0.704243      0.952183      5.063197
  H      -2.061147      0.508682      7.774153
  H      -0.642992      1.537452      7.446358
  H      -5.177807      2.033515      8.919312
  H      -4.017405      0.717834      8.693371
  H      -3.837866      3.615656      7.719916
  H      -2.744723      2.793536      8.862356
  C      -4.405520      3.661144      3.223182
  C      -5.555578      4.651534      3.471668
  C      -6.838474      3.995134      3.936958
  O      -7.334911      3.217169      2.813149
  C      -8.581012      2.758733      2.875362
  N      -9.335184      2.972750      3.940665
  C     -10.612757      2.512475      3.891058
  N     -11.215481      1.881846      2.902645
  C     -10.438559      1.643696      1.798089
  C     -10.974609      0.967403      0.678203
  C     -10.156649      0.724884     -0.404357
  C      -8.810511      1.154682     -0.363124
  N      -8.274048      1.802350      0.662425
  C      -9.076420      2.046808      1.724775
  C      -2.529404     -0.991910      4.086395
  C      -2.006228     -0.472074      2.737739
  C      -2.156003     -1.525347      1.652048
  O      -1.973249     -0.969470      0.317685
  C      -3.014693     -0.313171     -0.203238
  N      -4.130477     -0.158328      0.484329
  C      -5.150669      0.511642     -0.110955
  N      -5.175326      1.022058     -1.328325
  C      -4.024560      0.866572     -2.056058
  C      -3.938440      1.377291     -3.373141
  C      -2.763168      1.213057     -4.074995
  C      -1.680493      0.541531     -3.461287
  N      -1.717885      0.045464     -2.232088
  C      -2.872551      0.204612     -1.540060
  C      -6.349572      0.476615      7.199416
  C      -6.080829     -0.923036      7.801137
  C      -7.026694     -1.996217      7.291136
  O      -6.641851     -2.370124      5.935979
  C      -7.395479     -1.984232      4.905071
  N      -8.508089     -1.296276      5.082335
  C      -9.200285     -0.936378      3.970879
  N      -8.896002     -1.179544      2.712694
  C      -7.748064     -1.898984      2.514082
  C      -7.326389     -2.215814      1.201894
  C      -6.180198     -2.962303      1.036600
  C      -5.467432     -3.389494      2.179542
  N      -5.817166     -3.100503      3.425602
  C      -6.939115     -2.359563      3.590687
  H      -3.611044      4.180150      2.652996
  H      -4.770718      2.833332      2.601434
  H      -5.258305      5.396226      4.226668
  H      -5.759773      5.208038      2.543356
  H      -7.601602      4.731952      4.222885
  H      -6.679992      3.314378      4.787751
  H     -11.206509      2.698941      4.791451
  H     -12.016488      0.646216      0.708343
  H     -10.528955      0.201484     -1.286420
  H      -8.142218      0.959646     -1.208488
  H      -1.876671     -1.801569      4.466881
  H      -3.530046     -1.418989      3.932670
  H      -0.957833     -0.143827      2.808993
  H      -2.619521      0.400226      2.469848
  H      -3.152782     -1.983921      1.704153
  H      -1.387071     -2.305677      1.717828
  H      -6.046307      0.649944      0.502178
  H      -4.804746      1.889872     -3.794016
  H      -2.655804      1.593165     -5.092079
  H      -0.742884      0.408324     -4.009896
  H      -6.869647      0.372704      6.240233
  H      -7.022415      1.040852      7.875428
  H      -5.052659     -1.228339      7.545297
  H      -6.144786     -0.902106      8.900907
  H      -8.075469     -1.672857      7.296451
  H      -6.921320     -2.923463      7.870738
  H     -10.120617     -0.374246      4.156302
  H      -7.918841     -1.855367      0.359456
  H      -5.813536     -3.223171      0.042832
  H      -4.563830     -3.995881      2.059363
  N      -5.290436      0.631719      4.143157
96
Coordinates from ORCA-job orca E -6477.193400463208
  N      -3.822981      3.098057      4.438164
  Mo     -4.186662      1.297735      5.207784
  N      -5.129464      1.242213      6.963034
  C      -4.448766      1.616228      8.198689
  C      -3.359180      2.654431      7.947549
  N      -2.544145      2.275363      6.788402
  C      -1.976508      3.407864      6.049251
  C      -3.049612      4.080863      5.197728
  C      -1.604751      1.174447      7.030677
  C      -1.372143      0.380830      5.747488
  N      -2.636107      0.055493      5.094222
  H      -2.551284      4.782467      4.503208
  H      -3.708266      4.700388      5.837618
  H      -1.197816      3.011811      5.381981
  H      -1.496852      4.143517      6.725280
  H      -0.832068     -0.549565      6.005303
  H      -0.702186      0.943628      5.066424
  H      -2.062745      0.508476      7.775889
  H      -0.643601      1.534963      7.447167
  H      -5.178182      2.041235      8.915350
  H      -4.019131      0.723562      8.696886
  H      -3.835692      3.617106      7.712561
  H      -2.743684      2.798174      8.857419
  C      -4.402448      3.647855      3.215491
  C      -5.549730      4.642181      3.460330
  C      -6.834155      3.989877      3.927838
  O      -7.332427      3.209187      2.807003
  C      -8.579386      2.753474      2.871347
  N      -9.331529      2.968878      3.937961
  C     -10.609290      2.508806      3.891568
  N     -11.214105      1.877430      2.905016
  C     -10.439467      1.638566      1.798841
  C     -10.977791      0.960992      0.680901
  C     -10.161967      0.716676     -0.402778
  C      -8.815556      1.146332     -0.364935
  N      -8.277136      1.795067      0.658747
  C      -9.077441      2.041110      1.722207
  C      -2.526261     -0.997026      4.088020
  C      -2.006393     -0.473721      2.739707
  C      -2.157160     -1.523213      1.650408
  O      -1.974460     -0.962765      0.317793
  C      -3.014825     -0.304612     -0.202006
  N      -4.131617     -0.152112      0.484320
  C      -5.150805      0.520056     -0.110144
  N      -5.173551      1.033876     -1.326244
  C      -4.021918      0.880627     -2.052710
  C      -3.934669      1.394242     -3.368775
  C      -2.758873      1.231786     -4.069681
  C      -1.676622      0.559430     -3.456032
  N      -1.715110      0.060150     -2.228155
  C      -2.870544      0.217303     -1.536959
  C      -6.350937      0.479916      7.201510
  C      -6.085391     -0.919047      7.805764
  C      -7.031761     -1.991902      7.296344
  O      -6.647129     -2.365941      5.940941
  C      -7.401076     -1.981525      4.909869
  N      -8.514979     -1.295691      5.086196
  C      -9.207239     -0.937519      3.974043
  N      -8.901327     -1.179872      2.715800
  C      -7.751864     -1.897008      2.518140
  C      -7.328296     -2.213104      1.206304
  C      -6.180942     -2.958456      1.042302
  C      -5.468864     -3.385037      2.186119
  N      -5.820167     -3.095990      3.431780
  C      -6.943200     -2.356315      3.595609
  H      -3.607481      4.162761      2.642693
  H      -4.769466      2.818338      2.597948
  H      -5.250192      5.389102      4.212243
  H      -5.752676      5.195945      2.530064
  H      -7.595624      4.729584      4.211013
  H      -6.676080      3.311886      4.781275
  H     -11.201372      2.696379      4.793090
  H     -12.019887      0.639785      0.713559
  H     -10.536329      0.191853     -1.283222
  H      -8.148698      0.950021     -1.211016
  H      -1.870559     -1.805362      4.466024
  H      -3.525810     -1.426741      3.935063
  H      -0.958028     -0.145138      2.810294
  H      -2.620427      0.398988      2.474936
  H      -3.153513     -1.982739      1.701382
  H      -1.387491     -2.303346      1.712859
  H      -6.048325      0.655449      0.501910
  H      -4.801114      1.907016     -3.789729
  H      -2.650698      1.613914     -5.086083
  H      -0.738580      0.427518     -4.003917
  H      -6.870913      0.375515      6.242894
  H      -7.022183      1.046561      7.876324
  H      -5.057393     -1.225758      7.551979
  H      -6.151610     -0.896923      8.905214
  H      -8.080392     -1.668532      7.302532
  H      -6.926239     -2.918915      7.875971
  H     -10.128605     -0.376807      4.158614
  H      -7.920572     -1.853778      0.363313
  H      -5.812996     -3.219234      0.048925
  H      -4.564843     -3.991092      2.067070
  N      -5.289611      0.621520      4.144811
96
Coordinates from ORCA-job orca E -6477.193407431781
  N      -3.821218      3.089772      4.432151
  Mo     -4.186410      1.292053      5.206600
  N      -5.131415      1.242026      6.960613
  C      -4.453113      1.621001      8.196045
  C      -3.361926      2.657235      7.943044
  N      -2.545560      2.273794      6.786274
  C      -1.975802      3.403100      6.043911
  C      -3.047361      4.074343      5.188945
  C      -1.608081      1.172287      7.033534
  C      -1.372318      0.375745      5.752643
  N      -2.634532      0.051012      5.095817
  H      -2.547159      4.772483      4.492129
  H      -3.705635      4.697313      5.825854
  H      -1.196831      3.003444      5.378957
  H      -1.495569      4.140481      6.717617
  H      -0.834540     -0.554949      6.014044
  H      -0.699234      0.936497      5.072808
  H      -2.069229      0.508416      7.778806
  H      -0.647596      1.532280      7.452275
  H      -5.184026      2.049902      8.908866
  H      -4.025286      0.730623      8.699810
  H      -3.837480      3.619647      7.704157
  H      -2.747853      2.804020      8.853457
  C      -4.398575      3.636273      3.206975
  C      -5.542955      4.634712      3.447881
  C      -6.828663      3.987131      3.918710
  O      -7.329840      3.203190      2.801587
  C      -8.577660      2.749971      2.869595
  N      -9.327400      2.969112      3.937032
  C     -10.605867      2.511123      3.894103
  N     -11.213785      1.878834      2.909981
  C     -10.442035      1.637149      1.802549
  C     -10.984133      0.959664      0.686354
  C     -10.171165      0.712810     -0.398915
  C      -8.823656      1.139366     -0.364213
  N      -8.281739      1.787872      0.657752
  C      -9.079449      2.036827      1.722503
  C      -2.522527     -1.000644      4.088789
  C      -2.005893     -0.473830      2.740692
  C      -2.155326     -1.521076      1.649265
  O      -1.972555     -0.957761      0.317911
  C      -3.013011     -0.299156     -0.201092
  N      -4.130272     -0.148560      0.484927
  C      -5.149322      0.525211     -0.108257
  N      -5.171119      1.042344     -1.322979
  C      -4.019298      0.890663     -2.049217
  C      -3.931313      1.407862     -3.363849
  C      -2.755151      1.247385     -4.064610
  C      -1.673301      0.573403     -3.452250
  N      -1.712331      0.070689     -2.225873
  C      -2.868144      0.225898     -1.534724
  C      -6.353532      0.480622      7.199737
  C      -6.088416     -0.916467      7.808935
  C      -7.032602     -1.991830      7.300065
  O      -6.647791     -2.365629      5.944415
  C      -7.402835     -1.982744      4.913654
  N      -8.517682     -1.298402      5.090425
  C      -9.210848     -0.940999      3.978532
  N      -8.904940     -1.182613      2.720306
  C      -7.754310     -1.898078      2.522078
  C      -7.330274     -2.212605      1.210224
  C      -6.181639     -2.955766      1.045574
  C      -5.468968     -3.382191      2.188892
  N      -5.820746     -3.094602      3.434742
  C      -6.944772     -2.356707      3.599052
  H      -3.602220      4.146987      2.632262
  H      -4.767590      2.805179      2.592703
  H      -5.240868      5.384277      4.196080
  H      -5.744969      5.184903      2.515218
  H      -7.588095      4.729918      4.199275
  H      -6.670879      3.312278      4.774781
  H     -11.195733      2.700795      4.796874
  H     -12.027044      0.640743      0.721384
  H     -10.548748      0.188493     -1.278266
  H      -8.159056      0.940881     -1.211453
  H      -1.863449     -1.807044      4.464961
  H      -3.520659     -1.434035      3.936435
  H      -0.958200     -0.143120      2.810688
  H      -2.621989      0.397977      2.477951
  H      -3.150925     -1.982147      1.698940
  H      -1.384495     -2.300237      1.710182
  H      -6.046424      0.660086      0.504141
  H      -4.797547      1.921764     -3.783575
  H      -2.646333      1.632277     -5.079842
  H      -0.734817      0.443131     -3.999947
  H      -6.871746      0.372940      6.240280
  H      -7.026053      1.049484      7.871623
  H      -5.059324     -1.222923      7.559137
  H      -6.158164     -0.891535      8.908154
  H      -8.081962     -1.670741      7.306708
  H      -6.924774     -2.918345      7.880117
  H     -10.133187     -0.381873      4.163542
  H      -7.923204     -1.853475      0.367503
  H      -5.813152     -3.214996      0.052011
  H      -4.564336     -3.986933      2.069310
  N      -5.287991      0.614332      4.143115
96
Coordinates from ORCA-job orca E -6477.193414455979
  N      -3.818826      3.078303      4.422769
  Mo     -4.186866      1.284143      5.203914
  N      -5.134080      1.242869      6.956747
  C      -4.458062      1.628401      8.191257
  C      -3.364382      2.661375      7.934758
  N      -2.546895      2.271043      6.781140
  C      -1.973609      3.395523      6.034482
  C      -3.042777      4.064796      5.174940
  C      -1.612796      1.168206      7.035307
  C      -1.374315      0.366439      5.758188
  N      -2.634541      0.043031      5.097326
  H      -2.540075      4.757876      4.474768
  H      -3.699864      4.692942      5.807981
  H      -1.194370      2.990963      5.372815
  H      -1.492538      4.134937      6.705258
  H      -0.840437     -0.564877      6.025422
  H      -0.696722      0.922935      5.079217
  H      -2.078270      0.508481      7.781548
  H      -0.652738      1.527240      7.456009
  H      -5.190034      2.063063      8.899420
  H      -4.032948      0.740801      8.701876
  H      -3.837844      3.623495      7.690566
  H      -2.751538      2.811772      8.845452
  C      -4.393192      3.620100      3.193902
  C      -5.533701      4.624388      3.428746
  C      -6.821228      3.984172      3.904517
  O      -7.326564      3.196113      2.792277
  C      -8.575248      2.745822      2.865853
  N      -9.321084      2.970060      3.934983
  C     -10.600543      2.514279      3.897990
  N     -11.213188      1.880607      2.917649
  C     -10.445843      1.634283      1.808204
  C     -10.993578      0.956373      0.695058
  C     -10.184971      0.705375     -0.392613
  C      -8.836120      1.127841     -0.363171
  N      -8.288885      1.776846      0.655643
  C      -9.082483      2.030285      1.722518
  C      -2.520252     -1.007395      4.089117
  C      -2.007627     -0.476372      2.741096
  C      -2.154947     -1.520947      1.646956
  O      -1.971430     -0.953386      0.317545
  C      -3.011335     -0.292532     -0.199638
  N      -4.129493     -0.145785      0.485612
  C      -5.147329      0.532409     -0.104755
  N      -5.167277      1.056845     -1.316389
  C      -4.014685      0.908614     -2.041995
  C      -3.924695      1.433832     -3.353362
  C      -2.747582      1.277252     -4.053543
  C      -1.666952      0.598889     -3.443895
  N      -1.707870      0.088522     -2.220756
  C      -2.864548      0.240065     -1.530112
  C      -6.357150      0.483194      7.197587
  C      -6.093722     -0.911037      7.814076
  C      -7.035337     -1.989261      7.306268
  O      -6.649546     -2.364739      5.951249
  C      -7.405074     -1.984368      4.919960
  N      -8.521287     -1.301891      5.095985
  C      -9.215041     -0.946747      3.983687
  N      -8.908564     -1.188934      2.725902
  C      -7.756117     -1.902077      2.528353
  C      -7.330759     -2.215843      1.216924
  C      -6.179963     -2.955577      1.052768
  C      -5.466849     -3.380333      2.196442
  N      -5.820004     -3.093749      3.442173
  C      -6.945806     -2.358451      3.605687
  H      -3.594800      4.124593      2.616189
  H      -4.765406      2.786694      2.584345
  H      -5.228281      5.378042      4.171390
  H      -5.734225      5.168855      2.492323
  H      -7.577567      4.731194      4.181795
  H      -6.664393      3.313479      4.764040
  H     -11.187010      2.708123      4.801986
  H     -12.037335      0.641189      0.733866
  H     -10.567194      0.181096     -1.269845
  H      -8.175244      0.926043     -1.212560
  H      -1.857342     -1.811661      4.462982
  H      -3.516879     -1.444735      3.937792
  H      -0.960898     -0.142389      2.810248
  H      -2.626826      0.393996      2.480975
  H      -3.149984     -1.983496      1.694159
  H      -1.383091     -2.299216      1.706347
  H      -6.045529      0.663570      0.507089
  H      -4.790258      1.950683     -3.770699
  H      -2.637089      1.668383     -5.066156
  H      -0.727638      0.471609     -3.991106
  H      -6.873437      0.370898      6.237653
  H      -7.030564      1.055803      7.865246
  H      -5.063367     -1.217943      7.570283
  H      -6.168576     -0.881556      8.912782
  H      -8.085396     -1.670268      7.312138
  H      -6.925622     -2.914617      7.887911
  H     -10.138501     -0.388964      4.168051
  H      -7.924541     -1.858999      0.374174
  H      -5.810222     -3.213711      0.059398
  H      -4.560765     -3.982807      2.077209
  N      -5.287567      0.605628      4.140245
96
Coordinates from ORCA-job orca E -6477.193418591976
  N      -3.816602      3.069846      4.414373
  Mo     -4.187763      1.278652      5.200944
  N      -5.136479      1.243818      6.952967
  C      -4.462197      1.634560      8.186762
  C      -3.366987      2.665257      7.927126
  N      -2.548194      2.269132      6.776383
  C      -1.971638      3.389585      6.026383
  C      -3.038356      4.057608      5.162683
  C      -1.617205      1.164913      7.036058
  C      -1.377037      0.358919      5.761900
  N      -2.635858      0.036817      5.097890
  H      -2.533256      4.746313      4.459912
  H      -3.694383      4.690357      5.792296
  H      -1.192008      2.981088      5.367585
  H      -1.490165      4.130546      6.695160
  H      -0.846540     -0.572974      6.033967
  H      -0.695825      0.911709      5.083514
  H      -2.086181      0.508756      7.783189
  H      -0.657334      1.522928      7.458136
  H      -5.194871      2.073599      8.891528
  H      -4.039058      0.748981      8.702435
  H      -3.839243      3.626762      7.678197
  H      -2.755282      2.819182      8.838086
  C      -4.388592      3.607863      3.182738
  C      -5.525614      4.617339      3.412669
  C      -6.814599      3.983678      3.893034
  O      -7.324028      3.192750      2.784713
  C      -8.572561      2.743060      2.864052
  N      -9.314162      2.970196      3.935436
  C     -10.594125      2.515382      3.904194
  N     -11.210913      1.880255      2.927395
  C     -10.447868      1.630791      1.815651
  C     -11.000456      0.951376      0.705796
  C     -10.196003      0.697361     -0.384276
  C      -8.846544      1.118107     -0.360320
  N      -8.294716      1.768411      0.655233
  C      -9.084374      2.025054      1.724267
  C      -2.519938     -1.012437      4.088593
  C      -2.009386     -0.478450      2.740877
  C      -2.155191     -1.521259      1.644884
  O      -1.970692     -0.950669      0.316939
  C      -3.009768     -0.287578     -0.199121
  N      -4.129393     -0.144209      0.484575
  C      -5.145734      0.538017     -0.104080
  N      -5.162715      1.069788     -1.312478
  C      -4.008830      0.924392     -2.036729
  C      -3.915821      1.457142     -3.344836
  C      -2.737653      1.303264     -4.043812
  C      -1.658947      0.619992     -3.436138
  N      -1.702616      0.102760     -2.216006
  C      -2.860330      0.251718     -1.526616
  C      -6.360321      0.485464      7.194916
  C      -6.098343     -0.906455      7.817026
  C      -7.038685     -1.986681      7.311071
  O      -6.652745     -2.364500      5.956844
  C      -7.408600     -1.986356      4.924900
  N      -8.526054     -1.305767      5.100165
  C      -9.220298     -0.952954      3.987503
  N      -8.913276     -1.195804      2.730053
  C      -7.759248     -1.906671      2.533277
  C      -7.332778     -2.220114      1.222187
  C      -6.180221     -2.957188      1.058744
  C      -5.466357     -3.379489      2.202791
  N      -5.820545     -3.093151      3.448216
  C      -6.948133     -2.360530      3.611052
  H      -3.588431      4.106652      2.602482
  H      -4.763847      2.772810      2.577206
  H      -5.217164      5.374480      4.150518
  H      -5.725011      5.156503      2.472870
  H      -7.568111      4.734306      4.168380
  H      -6.658510      3.316036      4.755108
  H     -11.177079      2.711309      4.810076
  H     -12.044476      0.637487      0.748888
  H     -10.581972      0.171827     -1.259118
  H      -8.189377      0.913670     -1.211910
  H      -1.854704     -1.815412      4.461108
  H      -3.515610     -1.452142      3.937518
  H      -0.963347     -0.142290      2.809907
  H      -2.630677      0.390971      2.482408
  H      -3.150239     -1.984004      1.690222
  H      -1.383218     -2.299436      1.703545
  H      -6.044792      0.666739      0.506725
  H      -4.780152      1.977452     -3.760449
  H      -2.624793      1.700091     -5.053892
  H      -0.718830      0.494671     -3.982394
  H      -6.875066      0.369685      6.234563
  H      -7.034422      1.061241      7.859144
  H      -5.067421     -1.214273      7.576999
  H      -6.176001     -0.872976      8.915379
  H      -8.089097     -1.668924      7.316323
  H      -6.927690     -2.910801      7.894455
  H     -10.144638     -0.396404      4.171107
  H      -7.927236     -1.865017      0.379047
  H      -5.809496     -3.214782      0.065604
  H      -4.558676     -3.979615      2.083943
  N      -5.288218      0.599911      4.137293
96
Coordinates from ORCA-job orca E -6477.193422784066
  N      -3.813967      3.063026      4.406132
  Mo     -4.188347      1.274432      5.197369
  N      -5.139418      1.244418      6.948084
  C      -4.467528      1.640188      8.181519
  C      -3.371860      2.669792      7.919213
  N      -2.550455      2.268558      6.772262
  C      -1.970424      3.385321      6.019729
  C      -3.033995      4.051945      5.151194
  C      -1.622481      1.163205      7.037620
  C      -1.379881      0.353371      5.766345
  N      -2.636859      0.032008      5.098696
  H      -2.526096      4.736419      4.446389
  H      -3.689387      4.689223      5.776847
  H      -1.189688      2.973538      5.364472
  H      -1.489636      4.127857      6.687201
  H      -0.852375     -0.578809      6.043347
  H      -0.695203      0.902953      5.088904
  H      -2.095108      0.510328      7.785211
  H      -0.663160      1.520443      7.461603
  H      -5.201237      2.082488      8.883127
  H      -4.045733      0.756549      8.701458
  H      -3.843971      3.629816      7.664693
  H      -2.762165      2.828367      8.830727
  C      -4.383624      3.597825      3.171960
  C      -5.516996      4.612612      3.397225
  C      -6.807209      3.985814      3.883003
  O      -7.321268      3.192346      2.778735
  C      -8.569110      2.742228      2.864621
  N      -9.305965      2.971530      3.938712
  C     -10.586401      2.517188      3.913622
  N     -11.207455      1.880757      2.940475
  C     -10.448848      1.628179      1.826262
  C     -11.006257      0.946562      0.720184
  C     -10.206037      0.689375     -0.372260
  C      -8.856210      1.109120     -0.354217
  N      -8.299837      1.761374      0.657617
  C      -9.085422      2.021236      1.728799
  C      -2.518597     -1.016509      4.088819
  C      -2.011288     -0.480437      2.740534
  C      -2.157561     -1.522280      1.643605
  O      -1.971653     -0.950219      0.316570
  C      -3.009349     -0.284493     -0.198714
  N      -4.130439     -0.143621      0.483157
  C      -5.144635      0.543006     -0.104239
  N      -5.158169      1.081618     -1.309519
  C      -4.002863      0.938202     -2.032094
  C      -3.906261      1.477923     -3.336987
  C      -2.726906      1.325945     -4.034400
  C      -1.650579      0.637361     -3.428289
  N      -1.697670      0.113738     -2.211051
  C      -2.856563      0.260954     -1.523309
  C      -6.363430      0.486227      7.190200
  C      -6.102109     -0.903634      7.816796
  C      -7.041768     -1.985576      7.313285
  O      -6.655993     -2.365778      5.959966
  C      -7.412102     -1.989516      4.927403
  N      -8.530811     -1.310786      5.101999
  C      -9.225677     -0.960281      3.989077
  N      -8.918327     -1.203956      2.731882
  C      -7.762588     -1.912301      2.535849
  C      -7.335135     -2.225433      1.225024
  C      -6.180503     -2.959327      1.062152
  C      -5.465350     -3.378666      2.206573
  N      -5.820554     -3.092814      3.451715
  C      -6.950301     -2.363356      3.614033
  H      -3.581578      4.090839      2.589268
  H      -4.762269      2.761415      2.570101
  H      -5.205160      5.373439      4.129928
  H      -5.715695      5.145813      2.453789
  H      -7.557696      4.739917      4.157000
  H      -6.651674      3.321113      4.747432
  H     -11.165616      2.715065      4.821425
  H     -12.050241      0.633373      0.768014
  H     -10.595475      0.161833     -1.244332
  H      -8.202916      0.901956     -1.208090
  H      -1.850189     -1.817292      4.460478
  H      -3.512971     -1.459526      3.938703
  H      -0.965707     -0.142528      2.808084
  H      -2.634709      0.388094      2.483995
  H      -3.153510     -1.983149      1.687908
  H      -1.386959     -2.301763      1.702134
  H      -6.045676      0.668733      0.504541
  H      -4.769081      2.001949     -3.751167
  H      -2.611207      1.728060     -5.042017
  H      -0.709587      0.513318     -3.973324
  H      -6.876371      0.367492      6.229291
  H      -7.038601      1.064313      7.851246
  H      -5.070977     -1.212166      7.578911
  H      -6.180891     -0.866597      8.914903
  H      -8.092396     -1.668770      7.318066
  H      -6.929618     -2.908408      7.898482
  H     -10.150758     -0.404686      4.171900
  H      -7.930676     -1.872638      0.381694
  H      -5.809006     -3.216405      0.069254
  H      -4.555607     -3.975869      2.088022
  N      -5.288329      0.595521      4.133352
96
Coordinates from ORCA-job orca E -6477.193425597508
  N      -3.812153      3.058841      4.399710
  Mo     -4.189459      1.272073      5.194115
  N      -5.141018      1.244901      6.944631
  C      -4.469823      1.643287      8.177613
  C      -3.374123      2.672241      7.913184
  N      -2.551567      2.267710      6.768283
  C      -1.969284      3.382187      6.014109
  C      -3.030709      4.048279      5.142428
  C      -1.625410      1.161529      7.036428
  C      -1.382675      0.349110      5.766814
  N      -2.639267      0.028152      5.098236
  H      -2.520936      4.729710      4.436046
  H      -3.685569      4.688816      5.765451
  H      -1.187960      2.968188      5.360932
  H      -1.488887      4.125757      6.680840
  H      -0.856528     -0.583166      6.046109
  H      -0.696682      0.896618      5.089105
  H      -2.099537      0.510680      7.784774
  H      -0.665992      1.518221      7.460559
  H      -5.203674      2.087245      8.878077
  H      -4.048430      0.760482      8.699398
  H      -3.846272      3.631254      7.655094
  H      -2.765332      2.833686      8.824829
  C      -4.380021      3.591190      3.163795
  C      -5.510702      4.609730      3.385295
  C      -6.801964      3.987801      3.874493
  O      -7.319633      3.193519      2.772403
  C      -8.566242      2.741132      2.863677
  N      -9.299072      2.970186      3.940514
  C     -10.579362      2.514867      3.920195
  N     -11.203494      1.877705      2.949500
  C     -10.448518      1.624492      1.832852
  C     -11.009154      0.941229      0.729454
  C     -10.212321      0.683233     -0.365297
  C      -8.862771      1.103963     -0.352133
  N      -8.303454      1.757726      0.657047
  C      -9.085706      2.018325      1.730497
  C      -2.520401     -1.019982      4.088126
  C      -2.012483     -0.483453      2.740184
  C      -2.159233     -1.524250      1.642312
  O      -1.972768     -0.950182      0.316218
  C      -3.009724     -0.282407     -0.198283
  N      -4.132201     -0.144495      0.481847
  C      -5.144958      0.545311     -0.104602
  N      -5.155485      1.090650     -1.306904
  C      -3.998746      0.950079     -2.027802
  C      -3.898867      1.496883     -3.329504
  C      -2.718355      1.347099     -4.025329
  C      -1.644119      0.653641     -3.420803
  N      -1.694182      0.123854     -2.206283
  C      -2.854178      0.269018     -1.520115
  C      -6.365616      0.487997      7.187496
  C      -6.105514     -0.900417      7.817451
  C      -7.046257     -1.982673      7.316849
  O      -6.660565     -2.366757      5.964778
  C      -7.415857     -1.991629      4.931089
  N      -8.535073     -1.313542      5.104243
  C      -9.229364     -0.964554      3.990562
  N      -8.921027     -1.209382      2.733681
  C      -7.764682     -1.916850      2.539215
  C      -7.336090     -2.230870      1.228851
  C      -6.180601     -2.963746      1.067515
  C      -5.465670     -3.381106      2.213007
  N      -5.822026     -3.094499      3.457606
  C      -6.952741     -2.366131      3.618511
  H      -3.576405      4.079805      2.579646
  H      -4.761039      2.754020      2.564794
  H      -5.196785      5.373004      4.114523
  H      -5.708638      5.138887      2.439502
  H      -7.550082      4.744539      4.148126
  H      -6.647318      3.324561      4.740185
  H     -11.155407      2.712612      4.830024
  H     -12.052618      0.627103      0.781243
  H     -10.604046      0.154245     -1.235484
  H      -8.212370      0.896269     -1.208136
  H      -1.852177     -1.820809      4.460012
  H      -3.514787     -1.462791      3.937441
  H      -0.966774     -0.145961      2.808146
  H      -2.635577      0.385541      2.484308
  H      -3.155688     -1.984098      1.686149
  H      -1.389345     -2.304492      1.700058
  H      -6.047389      0.668200      0.502421
  H      -4.760204      2.024361     -3.742547
  H      -2.600138      1.754559     -5.030550
  H      -0.702337      0.531070     -3.964693
  H      -6.877780      0.367420      6.226486
  H      -7.040944      1.068176      7.846481
  H      -5.074759     -1.210487      7.579860
  H      -6.183709     -0.860417      8.915487
  H      -8.096558     -1.664813      7.320493
  H      -6.935112     -2.903933      7.904644
  H     -10.154825     -0.409696      4.172200
  H      -7.931532     -1.879506      0.384725
  H      -5.808209     -3.221480      0.075081
  H      -4.555067     -3.977391      2.095754
  N      -5.289834      0.593010      4.130556
96
Coordinates from ORCA-job orca E -6477.193427566972
  N      -3.810943      3.059446      4.398326
  Mo     -4.189174      1.272862      5.192753
  N      -5.142282      1.244644      6.942509
  C      -4.472298      1.643527      8.175980
  C      -3.377689      2.673631      7.912004
  N      -2.553325      2.269157      6.768601
  C      -1.970325      3.383568      6.014898
  C      -3.030333      4.049169      5.141435
  C      -1.627191      1.163248      7.037642
  C      -1.383131      0.350873      5.768243
  N      -2.639044      0.028942      5.098940
  H      -2.519497      4.730002      4.435299
  H      -3.685911      4.690417      5.762855
  H      -1.187910      2.969675      5.363116
  H      -1.491387      4.127638      6.682083
  H      -0.856293     -0.580930      6.047725
  H      -0.697255      0.898939      5.090907
  H      -2.101831      0.512134      7.785398
  H      -0.668333      1.520216      7.462685
  H      -5.206894      2.086468      8.876259
  H      -4.050176      0.760947      8.697577
  H      -3.850818      3.631595      7.652011
  H      -2.770327      2.836780      8.824189
  C      -4.378163      3.591702      3.162072
  C      -5.507908      4.611370      3.382879
  C      -6.799315      3.990886      3.873653
  O      -7.318575      3.196826      2.772161
  C      -8.564507      2.743283      2.865432
  N      -9.296041      2.971773      3.943276
  C     -10.576204      2.515690      3.924376
  N     -11.201204      1.878478      2.954328
  C     -10.447186      1.625317      1.836924
  C     -11.008494      0.941211      0.734441
  C     -10.212476      0.683007     -0.360852
  C      -8.863092      1.104492     -0.349071
  N      -8.303294      1.759012      0.659235
  C      -9.084691      2.019773      1.733195
  C      -2.519060     -1.019884      4.089653
  C      -2.012080     -0.484197      2.740962
  C      -2.161798     -1.525064      1.643553
  O      -1.974796     -0.951845      0.317236
  C      -3.011322     -0.283305     -0.197176
  N      -4.133976     -0.145231      0.482701
  C      -5.146463      0.544720     -0.104001
  N      -5.156215      1.090729     -1.306002
  C      -3.999180      0.950254     -2.026510
  C      -3.898702      1.497580     -3.327876
  C      -2.718138      1.347311     -4.023483
  C      -1.644416      0.652898     -3.419060
  N      -1.695079      0.122714     -2.204735
  C      -2.855150      0.268368     -1.518774
  C      -6.366091      0.486364      7.184438
  C      -6.104686     -0.902046      7.813829
  C      -7.046086     -1.984326      7.314474
  O      -6.660685     -2.368973      5.962605
  C      -7.415905     -1.993748      4.928852
  N      -8.535142     -1.315571      5.101932
  C      -9.229447     -0.966603      3.988268
  N      -8.921086     -1.211496      2.731309
  C      -7.764761     -1.918972      2.536999
  C      -7.336180     -2.233166      1.226619
  C      -6.180474     -2.965765      1.065355
  C      -5.465230     -3.382557      2.210898
  N      -5.821694     -3.095971      3.455427
  C      -6.952714     -2.368001      3.616365
  H      -3.573775      4.079056      2.577989
  H      -4.759908      2.754601      2.563317
  H      -5.193060      5.375367      4.111012
  H      -5.706191      5.139328      2.436469
  H      -7.546607      4.748280      4.147686
  H      -6.644862      3.327743      4.739421
  H     -11.151275      2.713088      4.834866
  H     -12.051654      0.626227      0.787572
  H     -10.604524      0.153132     -1.230381
  H      -8.213208      0.896633     -1.205400
  H      -1.850148     -1.819709      4.462377
  H      -3.513070     -1.463717      3.939426
  H      -0.965888     -0.147936      2.807373
  H      -2.634542      0.385509      2.485923
  H      -3.159285     -1.982422      1.688240
  H      -1.393708     -2.307077      1.701202
  H      -6.049640      0.667064      0.502155
  H      -4.759688      2.025633     -3.740993
  H      -2.599543      1.755105     -5.028551
  H      -0.702709      0.529807     -3.962867
  H      -6.877638      0.365703      6.223094
  H      -7.042412      1.065472      7.843339
  H      -5.074255     -1.211692      7.574111
  H      -6.180620     -0.862062      8.912037
  H      -8.096272     -1.666146      7.318206
  H      -6.935218     -2.905168      7.902881
  H     -10.154783     -0.411149      4.169805
  H      -7.931778     -1.882064      0.382492
  H      -5.808115     -3.223534      0.072930
  H      -4.554252     -3.978300      2.093798
  N      -5.289236      0.593261      4.129035
96
Coordinates from ORCA-job orca E -6477.193410938875
  N      -3.815392      3.056592      4.389016
  Mo     -4.194754      1.271029      5.185110
  N      -5.149890      1.243706      6.933922
  C      -4.481042      1.643517      8.167746
  C      -3.387097      2.674234      7.903905
  N      -2.561089      2.268807      6.762107
  C      -1.977205      3.382504      6.007822
  C      -3.035684      4.047064      5.131961
  C      -1.634632      1.163656      7.033003
  C      -1.389716      0.350156      5.764486
  N      -2.645466      0.025829      5.095806
  H      -2.523795      4.726851      4.425594
  H      -3.692055      4.689375      5.751351
  H      -1.193837      2.967895      5.357706
  H      -1.499518      4.127641      6.674721
  H      -0.861214     -0.580592      6.044204
  H      -0.704843      0.898585      5.086349
  H      -2.109218      0.512759      7.781026
  H      -0.676211      1.521619      7.458125
  H      -5.216388      2.085824      8.867624
  H      -4.058288      0.761342      8.689642
  H      -3.860647      3.631316      7.641472
  H      -2.781148      2.839119      8.816634
  C      -4.384972      3.588895      3.153854
  C      -5.510384      4.612584      3.377221
  C      -6.801371      3.998151      3.876909
  O      -7.331881      3.204903      2.780186
  C      -8.578901      2.756586      2.883088
  N      -9.302641      2.991836      3.964820
  C     -10.584725      2.540774      3.955649
  N     -11.218546      1.902780      2.991895
  C     -10.472491      1.642205      1.870811
  C     -11.043139      0.955363      0.774923
  C     -10.254722      0.688642     -0.323809
  C      -8.903502      1.104666     -0.322055
  N      -8.335370      1.761848      0.679669
  C      -9.109144      2.030837      1.757078
  C      -2.524415     -1.024725      4.088445
  C      -2.011900     -0.492262      2.740575
  C      -2.165740     -1.532390      1.643117
  O      -1.972523     -0.960402      0.317111
  C      -3.003074     -0.283479     -0.198684
  N      -4.124985     -0.135188      0.480175
  C      -5.131073      0.562612     -0.108071
  N      -5.135020      1.107870     -1.310539
  C      -3.978412      0.957756     -2.029622
  C      -3.871832      1.503962     -3.330962
  C      -2.691751      1.343463     -4.025097
  C      -1.624609      0.640170     -3.419294
  N      -1.681130      0.110766     -2.204845
  C      -2.840740      0.266444     -1.520232
  C      -6.373481      0.485220      7.175132
  C      -6.112479     -0.902401      7.806672
  C      -7.053146     -1.985105      7.306819
  O      -6.659855     -2.375555      5.958846
  C      -7.404510     -1.998899      4.918010
  N      -8.520434     -1.312479      5.079672
  C      -9.202168     -0.960771      3.959110
  N      -8.883913     -1.209948      2.705309
  C      -7.731250     -1.926270      2.522890
  C      -7.292872     -2.245977      1.216992
  C      -6.141383     -2.987714      1.067741
  C      -5.440017     -3.407930      2.220654
  N      -5.805647     -3.116100      3.461303
  C      -6.932614     -2.379322      3.610526
  H      -3.580625      4.072760      2.566904
  H      -4.771250      2.752396      2.557320
  H      -5.189294      5.377422      4.101720
  H      -5.711982      5.139045      2.430744
  H      -7.543539      4.759225      4.154594
  H      -6.644840      3.335690      4.742747
  H     -11.153153      2.743912      4.869021
  H     -12.087125      0.644641      0.836021
  H     -10.653937      0.155998     -1.188359
  H      -8.259024      0.889950     -1.180835
  H      -1.858833     -1.825646      4.464620
  H      -3.519084     -1.466199      3.935598
  H      -0.964003     -0.161721      2.808597
  H      -2.629019      0.380904      2.484444
  H      -3.165986     -1.983763      1.686109
  H      -1.402362     -2.318923      1.702318
  H      -6.034292      0.692357      0.496659
  H      -4.727723      2.039153     -3.745497
  H      -2.568657      1.750111     -5.030145
  H      -0.683384      0.508900     -3.962033
  H      -6.883441      0.363196      6.213112
  H      -7.051425      1.064377      7.832369
  H      -5.081672     -1.212146      7.568141
  H      -6.189350     -0.860919      8.904846
  H      -8.102751     -1.664895      7.303152
  H      -6.947729     -2.903711      7.899653
  H     -10.125143     -0.398455      4.131300
  H      -7.877680     -1.891694      0.366791
  H      -5.761960     -3.250275      0.079242
  H      -4.532606     -4.010888      2.113306
  N      -5.294183      0.588966      4.122124
96
Coordinates from ORCA-job orca E -6477.193423638672
  N      -3.807336      3.051996      4.388769
  Mo     -4.191126      1.268640      5.187575
  N      -5.147718      1.245511      6.935632
  C      -4.479076      1.645720      8.169447
  C      -3.382936      2.674049      7.905264
  N      -2.556930      2.265991      6.764299
  C      -1.970835      3.378004      6.009267
  C      -3.027259      4.042707      5.130988
  C      -1.632254      1.159636      7.036829
  C      -1.387863      0.344423      5.769196
  N      -2.643938      0.020675      5.100720
  H      -2.513155      4.720224      4.423996
  H      -3.683435      4.687380      5.748118
  H      -1.187164      2.961420      5.360738
  H      -1.492849      4.123383      6.675658
  H      -0.860519     -0.586627      6.050139
  H      -0.702115      0.891293      5.090563
  H      -2.108254      0.510269      7.785309
  H      -0.673455      1.516539      7.462108
  H      -5.214237      2.090337      8.868078
  H      -4.058348      0.763574      8.693010
  H      -3.854539      3.631784      7.641551
  H      -2.777312      2.838843      8.818285
  C      -4.370620      3.581449      3.149431
  C      -5.495608      4.607267      3.364345
  C      -6.789677      3.995482      3.858982
  O      -7.314854      3.199589      2.761648
  C      -8.562063      2.750746      2.859507
  N      -9.291820      2.989286      3.936494
  C     -10.573142      2.536399      3.922451
  N     -11.200995      1.893594      2.957965
  C     -10.448774      1.629743      1.841769
  C     -11.012722      0.937720      0.745667
  C     -10.218140      0.667535     -0.347758
  C      -8.867392      1.085122     -0.340449
  N      -8.305472      1.747310      0.661465
  C      -9.085402      2.019850      1.733563
  C      -2.524058     -1.029150      4.092464
  C      -2.016563     -0.494188      2.743722
  C      -2.177286     -1.530665      1.643933
  O      -1.992453     -0.953840      0.318821
  C      -3.025447     -0.272328     -0.186183
  N      -4.141768     -0.124410      0.501997
  C      -5.150578      0.578899     -0.074995
  N      -5.162320      1.130018     -1.274737
  C      -4.011671      0.980446     -2.003363
  C      -3.913579      1.533070     -3.302666
  C      -2.739231      1.373138     -4.006615
  C      -1.669349      0.664028     -3.412601
  N      -1.717947      0.128494     -2.200512
  C      -2.871895      0.283618     -1.506242
  C      -6.372791      0.489311      7.177012
  C      -6.114554     -0.897906      7.810877
  C      -7.057019     -1.979942      7.312636
  O      -6.664331     -2.373972      5.965440
  C      -7.407778     -1.997956      4.923561
  N      -8.522352     -1.308947      5.083283
  C      -9.202343     -0.957422      3.961637
  N      -8.883409     -1.208858      2.708507
  C      -7.732305     -1.928201      2.528088
  C      -7.293164     -2.250365      1.223093
  C      -6.143776     -2.995684      1.075961
  C      -5.445150     -3.416893      2.230080
  N      -5.811158     -3.122304      3.469968
  C      -6.936038     -2.382023      3.617053
  H      -3.562881      4.062273      2.564589
  H      -4.755348      2.743672      2.553654
  H      -5.177243      5.373909      4.088119
  H      -5.691884      5.131223      2.415346
  H      -7.532636      4.757935      4.130634
  H      -6.638151      3.335218      4.727389
  H     -11.146583      2.742172      4.832148
  H     -12.056716      0.626113      0.802411
  H     -10.612187      0.130911     -1.212197
  H      -8.218124      0.867647     -1.194920
  H      -1.856705     -1.829841      4.465946
  H      -3.518735     -1.471408      3.941846
  H      -0.968028     -0.164873      2.807583
  H      -2.633853      0.380346      2.492727
  H      -3.177449     -1.981764      1.691391
  H      -1.413837     -2.317656      1.695712
  H      -6.048733      0.707975      0.537407
  H      -4.771186      2.072583     -3.707847
  H      -2.622739      1.784692     -5.010418
  H      -0.732581      0.533175     -3.963184
  H      -6.882256      0.366748      6.214768
  H      -7.050332      1.070434      7.832998
  H      -5.084203     -1.209993      7.573293
  H      -6.191798     -0.854422      8.908975
  H      -8.106085     -1.657890      7.308272
  H      -6.953361     -2.897653      7.907212
  H     -10.124489     -0.393363      4.132335
  H      -7.875761     -1.895178      0.371819
  H      -5.764000     -3.260417      0.088168
  H      -4.539529     -4.022757      2.124415
  N      -5.290884      0.587375      4.124480
96
Coordinates from ORCA-job orca E -6477.193395930358
  N      -3.806031      3.057111      4.395264
  Mo     -4.182466      1.271500      5.192577
  N      -5.138557      1.244399      6.940739
  C      -4.471380      1.647008      8.174552
  C      -3.378396      2.678977      7.910845
  N      -2.551394      2.274326      6.769318
  C      -1.969243      3.388629      6.014852
  C      -3.028766      4.050080      5.137633
  C      -1.623520      1.170668      7.041881
  C      -1.375215      0.357180      5.774044
  N      -2.629254      0.030794      5.103214
  H      -2.517511      4.729999      4.430804
  H      -3.686771      4.691882      5.755901
  H      -1.184342      2.975096      5.365767
  H      -1.493264      4.134962      6.681564
  H      -0.846423     -0.572863      6.055794
  H      -0.689506      0.906055      5.097021
  H      -2.098452      0.519741      7.789638
  H      -0.666146      1.530094      7.468373
  H      -5.208254      2.089698      8.872618
  H      -4.048179      0.766564      8.698810
  H      -3.853014      3.635665      7.648551
  H      -2.772932      2.844924      8.823888
  C      -4.370774      3.585767      3.156145
  C      -5.499511      4.607325      3.372701
  C      -6.791945      3.989197      3.863283
  O      -7.313524      3.197799      2.761071
  C      -8.557761      2.740303      2.857532
  N      -9.285328      2.961341      3.939676
  C     -10.563368      2.499566      3.925153
  N     -11.190163      1.863472      2.955473
  C     -10.440749      1.619268      1.832955
  C     -11.004711      0.938407      0.729779
  C     -10.213218      0.689434     -0.370885
  C      -8.865566      1.116527     -0.363649
  N      -8.303531      1.768427      0.645037
  C      -9.080526      2.020132      1.724300
  C      -2.504004     -1.017061      4.093377
  C      -1.998731     -0.477879      2.745373
  C      -2.143978     -1.517189      1.645911
  O      -1.959269     -0.940656      0.320609
  C      -3.001197     -0.282232     -0.196274
  N      -4.129477     -0.161885      0.477697
  C      -5.147989      0.516738     -0.111983
  N      -5.158163      1.067258     -1.311953
  C      -3.995370      0.945044     -2.026338
  C      -3.894865      1.498983     -3.324943
  C      -2.708630      1.366955     -4.014645
  C      -1.629364      0.684025     -3.407179
  N      -1.679705      0.148148     -2.195377
  C      -2.845272      0.276013     -1.515104
  C      -6.361349      0.484117      7.182606
  C      -6.097621     -0.904112      7.811981
  C      -7.042079     -1.986937      7.318831
  O      -6.667482     -2.372460      5.964038
  C      -7.432472     -1.999339      4.936851
  N      -8.551873     -1.324133      5.119838
  C      -9.256699     -0.976627      4.012438
  N      -8.958568     -1.220107      2.752864
  C      -7.802805     -1.925649      2.548243
  C      -7.384840     -2.238527      1.234240
  C      -6.230540     -2.970920      1.062801
  C      -5.505829     -3.388528      2.201894
  N      -5.851433     -3.101954      3.449528
  C      -6.981036     -2.374206      3.620325
  H      -3.564953      4.070462      2.571684
  H      -4.752384      2.747147      2.559318
  H      -5.184604      5.372859      4.099166
  H      -5.696160      5.133416      2.424867
  H      -7.537520      4.747828      4.138479
  H      -6.638179      3.324644      4.728131
  H     -11.134752      2.690042      4.839522
  H     -12.046500      0.619289      0.786298
  H     -10.607658      0.162671     -1.241186
  H      -8.219341      0.916176     -1.224478
  H      -1.831522     -1.813903      4.465961
  H      -3.495751     -1.465674      3.942414
  H      -0.953878     -0.137601      2.812224
  H      -2.624349      0.389793      2.491368
  H      -3.139283     -1.979508      1.689343
  H      -1.372118     -2.295563      1.702137
  H      -6.056545      0.623621      0.489079
  H      -4.760352      2.017451     -3.740640
  H      -2.589862      1.780453     -5.017296
  H      -0.683118      0.575404     -3.946307
  H      -6.873147      0.362690      6.221459
  H      -7.038326      1.062060      7.841979
  H      -5.068501     -1.214449      7.567561
  H      -6.168159     -0.863059      8.910522
  H      -8.092360     -1.669072      7.330343
  H      -6.926802     -2.907701      7.906565
  H     -10.182261     -0.424390      4.202568
  H      -7.987471     -1.887131      0.395304
  H      -5.866642     -3.228195      0.067096
  H      -4.596004     -3.984264      2.076729
  N      -5.279109      0.588178      4.127835
96
Coordinates from ORCA-job orca E -6477.193337473439
  N      -3.811439      3.049291      4.392952
  Mo     -4.193000      1.266469      5.194218
  N      -5.146312      1.245752      6.943841
  C      -4.476384      1.648857      8.176027
  C      -3.379972      2.676428      7.908865
  N      -2.556072      2.266733      6.766575
  C      -1.971013      3.377707      6.009341
  C      -3.029544      4.041168      5.131872
  C      -1.631849      1.160051      7.039946
  C      -1.388022      0.342902      5.773527
  N      -2.644014      0.020478      5.104342
  H      -2.516884      4.717646      4.422661
  H      -3.684583      4.686650      5.749759
  H      -1.188183      2.960162      5.360044
  H      -1.491572      4.123605      6.674232
  H      -0.863075     -0.588821      6.057021
  H      -0.700451      0.887230      5.094759
  H      -2.108201      0.512574      7.789793
  H      -0.672504      1.516650      7.464415
  H      -5.211021      2.095673      8.873939
  H      -4.055553      0.768160      8.701878
  H      -3.851426      3.634598      7.645991
  H      -2.772432      2.841524      8.820840
  C      -4.374419      3.575927      3.152321
  C      -5.499763      4.601793      3.365689
  C      -6.793540      3.988876      3.859177
  O      -7.318822      3.196201      2.759484
  C      -8.562688      2.738428      2.861140
  N      -9.285945      2.960710      3.945875
  C     -10.563957      2.499044      3.936874
  N     -11.194645      1.861989      2.970240
  C     -10.449910      1.616864      1.844877
  C     -11.018471      0.935499      0.744319
  C     -10.231578      0.685845     -0.359512
  C      -8.883963      1.112840     -0.358133
  N      -8.317582      1.765149      0.647927
  C      -9.090095      2.017462      1.730397
  C      -2.524102     -1.028961      4.095501
  C      -2.016901     -0.493534      2.746777
  C      -2.162176     -1.534437      1.648765
  O      -1.976498     -0.958875      0.323066
  C      -3.017447     -0.300503     -0.196247
  N      -4.147973     -0.181893      0.474088
  C      -5.164682      0.497895     -0.117733
  N      -5.170791      1.051712     -1.316282
  C      -4.005711      0.931006     -2.027093
  C      -3.900491      1.488696     -3.323890
  C      -2.712026      1.357970     -4.009890
  C      -1.635235      0.672746     -3.400577
  N      -1.689739      0.133810     -2.190245
  C      -2.857454      0.260382     -1.513579
  C      -6.369700      0.487351      7.188203
  C      -6.105877     -0.900242      7.818533
  C      -7.041880     -1.985704      7.315800
  O      -6.655183     -2.363319      5.962127
  C      -7.413345     -1.987860      4.930742
  N      -8.540982     -1.325418      5.108721
  C      -9.236972     -0.972613      3.997428
  N      -8.921981     -1.198175      2.738605
  C      -7.756711     -1.889172      2.538959
  C      -7.319442     -2.180258      1.226176
  C      -6.154976     -2.897531      1.059491
  C      -5.439523     -3.322043      2.201964
  N      -5.803601     -3.055895      3.448921
  C      -6.943301     -2.343013      3.615178
  H      -3.567225      4.055859      2.565879
  H      -4.759087      2.736763      2.558765
  H      -5.182260      5.369034      4.089058
  H      -5.695192      5.125011      2.416132
  H      -7.536508      4.750597      4.133530
  H      -6.640454      3.326052      4.725526
  H     -11.131642      2.690206      4.853463
  H     -12.060090      0.616693      0.805162
  H     -10.629740      0.158791     -1.227942
  H      -8.241609      0.912023     -1.221802
  H      -1.854718     -1.828230      4.468430
  H      -3.517892     -1.473503      3.945760
  H      -0.971566     -0.154788      2.814155
  H      -2.640721      0.374736      2.490310
  H      -3.157605     -1.996828      1.692374
  H      -1.390301     -2.312742      1.705964
  H      -6.074290      0.604378      0.481052
  H      -4.764156      2.009065     -3.741066
  H      -2.589583      1.774290     -5.010960
  H      -0.687233      0.565099     -3.936766
  H      -6.881524      0.364693      6.227296
  H      -7.046409      1.066477      7.846790
  H      -5.073949     -1.206704      7.581229
  H      -6.184823     -0.861060      8.916544
  H      -8.093751     -1.672846      7.320956
  H      -6.925865     -2.908188      7.900715
  H     -10.170184     -0.432727      4.183497
  H      -7.915626     -1.824258      0.384346
  H      -5.776048     -3.137756      0.065047
  H      -4.521619     -3.906024      2.080243
  N      -5.292690      0.585666      4.131201
96
Coordinates from ORCA-job orca E -6477.193382096420
  N      -3.820896      3.069254      4.403354
  Mo     -4.198651      1.280017      5.191281
  N      -5.148641      1.243953      6.942999
  C      -4.473814      1.633493      8.176884
  C      -3.380277      2.665361      7.916822
  N      -2.559561      2.267782      6.768452
  C      -1.979868      3.387228      6.019191
  C      -3.042226      4.056264      5.151869
  C      -1.629936      1.162507      7.028272
  C      -1.391954      0.355529      5.754160
  N      -2.652121      0.031739      5.093143
  H      -2.533557      4.742202      4.449201
  H      -3.698350      4.692358      5.777650
  H      -1.198923      2.977641      5.363104
  H      -1.500184      4.128543      6.688849
  H      -0.859253     -0.575485      6.024648
  H      -0.713194      0.908707      5.073764
  H      -2.098975      0.506664      7.775570
  H      -0.669617      1.519755      7.449532
  H      -5.205897      2.069855      8.883804
  H      -4.048625      0.747012      8.689565
  H      -3.853553      3.625048      7.663700
  H      -2.770374      2.822147      8.828114
  C      -4.390288      3.606920      3.170390
  C      -5.520819      4.623961      3.396497
  C      -6.811159      4.000900      3.887258
  O      -7.331174      3.207707      2.785582
  C      -8.578742      2.758436      2.875979
  N      -9.315600      2.997025      3.948181
  C     -10.596472      2.543125      3.926187
  N     -11.217742      1.899042      2.958286
  C     -10.458152      1.635174      1.847224
  C     -11.013851      0.940481      0.748632
  C     -10.211908      0.669622     -0.339240
  C      -8.862035      1.090383     -0.324600
  N      -8.308043      1.755188      0.679876
  C      -9.094824      2.027476      1.746966
  C      -2.539114     -1.020648      4.086796
  C      -2.023110     -0.494839      2.737690
  C      -2.190645     -1.535066      1.642412
  O      -1.995061     -0.968522      0.314397
  C      -3.015936     -0.273088     -0.195956
  N      -4.124451     -0.089309      0.495966
  C      -5.121342      0.624888     -0.087551
  N      -5.129158      1.154186     -1.297071
  C      -3.985981      0.969027     -2.028874
  C      -3.884709      1.495581     -3.338572
  C      -2.717282      1.300899     -4.045314
  C      -1.657565      0.583048     -3.443759
  N      -1.709932      0.070138     -2.222046
  C      -2.857196      0.259322     -1.525005
  C      -6.369355      0.481703      7.185212
  C      -6.102144     -0.909201      7.807343
  C      -7.043227     -1.990904      7.306409
  O      -6.651236     -2.376254      5.956479
  C      -7.397885     -1.998754      4.917636
  N      -8.514352     -1.313560      5.081383
  C      -9.197032     -0.959940      3.961786
  N      -8.878459     -1.205078      2.707219
  C      -7.725485     -1.920356      2.522652
  C      -7.286821     -2.236213      1.215890
  C      -6.134562     -2.976384      1.064553
  C      -5.433327     -3.400046      2.216360
  N      -5.799548     -3.112195      3.457921
  C      -6.926671     -2.376001      3.608996
  H      -3.586386      4.097550      2.588528
  H      -4.771179      2.772315      2.567913
  H      -5.205870      5.385251      4.127399
  H      -5.721501      5.156760      2.453445
  H      -7.558722      4.757285      4.163005
  H      -6.656036      3.336674      4.751887
  H     -11.176020      2.750045      4.831577
  H     -12.057395      0.626735      0.799657
  H     -10.599486      0.130197     -1.204898
  H      -8.205732      0.872424     -1.173644
  H      -1.880052     -1.826551      4.463832
  H      -3.537326     -1.454327      3.934788
  H      -0.971498     -0.175887      2.803240
  H      -2.630845      0.385008      2.481573
  H      -3.195070     -1.976337      1.689019
  H      -1.435066     -2.329240      1.700876
  H      -6.012589      0.784628      0.528010
  H      -4.734289      2.043140     -3.749712
  H      -2.598694      1.691862     -5.057179
  H      -0.726264      0.424917     -3.996417
  H      -6.883733      0.364401      6.224964
  H      -7.045609      1.054442      7.849719
  H      -5.072026     -1.215434      7.560921
  H      -6.172631     -0.874173      8.906233
  H      -8.093055     -1.671351      7.305700
  H      -6.936418     -2.911394      7.896002
  H     -10.120456     -0.398845      4.135895
  H      -7.871027     -1.879377      0.366602
  H      -5.754419     -3.234824      0.075223
  H      -4.525805     -4.002648      2.107671
  N      -5.301905      0.601320      4.129979
96
Coordinates from ORCA-job orca E -6477.193394173431
  N      -3.807143      3.058615      4.400644
  Mo     -4.181150      1.271161      5.194782
  N      -5.139539      1.238670      6.941668
  C      -4.474502      1.639983      8.177071
  C      -3.383771      2.675102      7.916642
  N      -2.554393      2.274737      6.775384
  C      -1.974034      3.391954      6.023832
  C      -3.033683      4.052231      5.146196
  C      -1.623732      1.173115      7.046563
  C      -1.372792      0.362604      5.777332
  N      -2.625920      0.032965      5.106352
  H      -2.522959      4.734732      4.441579
  H      -3.694322      4.691259      5.764374
  H      -1.187108      2.981776      5.375201
  H      -1.501098      4.138328      6.692625
  H      -0.840696     -0.566080      6.057299
  H      -0.689150      0.914971      5.101072
  H      -2.097165      0.519407      7.792841
  H      -0.667615      1.534508      7.474136
  H      -5.213040      2.079182      8.875557
  H      -4.049667      0.759233      8.699543
  H      -3.860367      3.631034      7.655423
  H      -2.779865      2.840800      8.830662
  C      -4.370220      3.587906      3.160974
  C      -5.499284      4.609411      3.375885
  C      -6.793431      3.992147      3.863333
  O      -7.314322      3.202321      2.759647
  C      -8.561460      2.752078      2.851543
  N      -9.293208      2.982562      3.928852
  C     -10.574823      2.530875      3.908823
  N     -11.201405      1.896643      2.937914
  C     -10.447503      1.641751      1.820841
  C     -11.010878      0.961263      0.717197
  C     -10.215205      0.700874     -0.377750
  C      -8.863955      1.116510     -0.364487
  N      -8.302298      1.768141      0.644682
  C      -9.083412      2.031162      1.718370
  C      -2.498280     -1.014598      4.096759
  C      -1.996850     -0.474485      2.747747
  C      -2.145420     -1.514142      1.649229
  O      -1.966523     -0.938425      0.322862
  C      -3.010665     -0.279318     -0.188453
  N      -4.133042     -0.152931      0.494226
  C      -5.154548      0.525573     -0.090104
  N      -5.173534      1.069965     -1.292702
  C      -4.016890      0.941647     -2.015966
  C      -3.926255      1.488297     -3.318244
  C      -2.745812      1.350961     -4.016808
  C      -1.662532      0.669752     -3.414466
  N      -1.703980      0.140020     -2.199635
  C      -2.863857      0.273165     -1.510698
  C      -6.360976      0.475420      7.180290
  C      -6.096427     -0.913129      7.808501
  C      -7.040277     -1.995507      7.313526
  O      -6.660113     -2.383638      5.961086
  C      -7.414442     -2.003637      4.928533
  N      -8.525411     -1.312259      5.102911
  C      -9.218005     -0.956948      3.990215
  N      -8.915021     -1.207090      2.733106
  C      -7.767994     -1.929193      2.537415
  C      -7.345911     -2.250365      1.226711
  C      -6.201063     -2.999378      1.064127
  C      -5.490101     -3.425481      2.208774
  N      -5.839491     -3.131386      3.453529
  C      -6.959494     -2.386934      3.615666
  H      -3.563284      4.072921      2.578382
  H      -4.750529      2.749645      2.562826
  H      -5.185553      5.374423      4.103504
  H      -5.693775      5.136260      2.427976
  H      -7.538544      4.751539      4.137503
  H      -6.642646      3.326872      4.728084
  H     -11.149845      2.729573      4.819127
  H     -12.055455      0.650719      0.769324
  H     -10.608905      0.173213     -1.247833
  H      -8.214227      0.906570     -1.220415
  H      -1.823173     -1.809499      4.468888
  H      -3.488996     -1.465928      3.947009
  H      -0.951999     -0.133582      2.811368
  H      -2.623891      0.392827      2.495812
  H      -3.140431     -1.976511      1.696759
  H      -1.373235     -2.292392      1.703039
  H      -6.057980      0.637493      0.517899
  H      -4.794609      2.005342     -3.729714
  H      -2.634701      1.758891     -5.022613
  H      -0.720800      0.557020     -3.960588
  H      -6.870808      0.354387      6.217994
  H      -7.040306      1.051076      7.839205
  H      -5.066868     -1.222769      7.564682
  H      -6.167971     -0.872802      8.907015
  H      -8.090074     -1.676059      7.320099
  H      -6.928993     -2.915495      7.903230
  H     -10.136346     -0.390274      4.172915
  H      -7.937802     -1.891811      0.383210
  H      -5.834110     -3.262980      0.071232
  H      -4.588526     -4.035070      2.090798
  N      -5.275533      0.586528      4.128450
96
Coordinates from ORCA-job orca E -6477.193387194380
  N      -3.807737      3.051923      4.385343
  Mo     -4.192734      1.269680      5.185573
  N      -5.150297      1.249144      6.933016
  C      -4.482313      1.650392      8.166856
  C      -3.384508      2.677163      7.902785
  N      -2.558713      2.267692      6.761920
  C      -1.971516      3.378801      6.006362
  C      -3.027569      4.043204      5.126941
  C      -1.635357      1.160523      7.036278
  C      -1.389979      0.344261      5.769617
  N      -2.645309      0.021459      5.099323
  H      -2.512864      4.719911      4.419468
  H      -3.683804      4.688561      5.743379
  H      -1.187595      2.961153      5.358614
  H      -1.493138      4.124223      6.672378
  H      -0.864338     -0.587290      6.052242
  H      -0.702382      0.889839      5.091742
  H      -2.113074      0.512381      7.784755
  H      -0.676623      1.516617      7.462552
  H      -5.217916      2.097027      8.863764
  H      -4.063183      0.768905      8.692692
  H      -3.854578      3.635826      7.639187
  H      -2.778875      2.841279      8.816077
  C      -4.369886      3.579647      3.144691
  C      -5.493964      4.606645      3.358334
  C      -6.785883      3.995946      3.859705
  O      -7.314640      3.194911      2.767842
  C      -8.558408      2.738807      2.877094
  N      -9.279645      2.973838      3.960581
  C     -10.557187      2.510802      3.960195
  N     -11.189206      1.860588      3.003350
  C     -10.446379      1.601491      1.879905
  C     -11.016245      0.904463      0.789942
  C     -10.231254      0.640634     -0.311922
  C      -8.883920      1.068872     -0.318981
  N      -8.316597      1.735804      0.676861
  C      -9.087386      2.002507      1.757103
  C      -2.523761     -1.026604      4.089325
  C      -2.012404     -0.489053      2.743065
  C      -2.165514     -1.524331      1.641005
  O      -1.972515     -0.946315      0.317471
  C      -3.005326     -0.273125     -0.198831
  N      -4.131730     -0.137463      0.475335
  C      -5.140431      0.556429     -0.113406
  N      -5.142730      1.108470     -1.312792
  C      -3.981697      0.971019     -2.027174
  C      -3.873068      1.525689     -3.324885
  C      -2.688530      1.378361     -4.014404
  C      -1.619031      0.679774     -3.407623
  N      -1.677209      0.142473     -2.196789
  C      -2.841173      0.285170     -1.516670
  C      -6.376432      0.494194      7.174067
  C      -6.119678     -0.894124      7.806075
  C      -7.064028     -1.974523      7.307430
  O      -6.677738     -2.364737      5.957024
  C      -7.426949     -1.986489      4.920124
  N      -8.542466     -1.300923      5.087968
  C      -9.229149     -0.947275      3.971054
  N      -8.915976     -1.193361      2.715650
  C      -7.764148     -1.909617      2.526654
  C      -7.330970     -2.226143      1.218452
  C      -6.181371     -2.969380      1.062739
  C      -5.476583     -3.394150      2.211543
  N      -5.836656     -3.104433      3.454352
  C      -6.961557     -2.366042      3.609755
  H      -3.561970      4.058247      2.558143
  H      -4.755727      2.740727      2.551140
  H      -5.173479      5.376541      4.077643
  H      -5.693139      5.126662      2.407713
  H      -7.528458      4.758802      4.131394
  H      -6.629624      3.339037      4.729935
  H     -11.123140      2.713283      4.875434
  H     -12.057407      0.585220      0.857388
  H     -10.630576      0.101257     -1.172212
  H      -8.242484      0.856639     -1.180542
  H      -1.856817     -1.827698      4.462636
  H      -3.517878     -1.469179      3.935817
  H      -0.964738     -0.157963      2.811742
  H      -2.630016      0.384640      2.490213
  H      -3.165178     -1.977573      1.681534
  H      -1.400970     -2.309966      1.696628
  H      -6.046901      0.676056      0.488174
  H      -4.731064      2.056798     -3.740087
  H      -2.563735      1.791899     -5.016314
  H      -0.674106      0.559114     -3.946539
  H      -6.886287      0.373023      6.211829
  H      -7.053140      1.075391      7.830954
  H      -5.089965     -1.207451      7.567652
  H      -6.196443     -0.852069      8.904214
  H      -8.113162     -1.652485      7.308654
  H      -6.957750     -2.894338      7.898358
  H     -10.152450     -0.387026      4.148675
  H      -7.918460     -1.868856      0.371306
  H      -5.806228     -3.229917      0.072040
  H      -4.571234     -3.998942      2.098877
  N      -5.291594      0.589019      4.121428
96
Coordinates from ORCA-job orca E -6477.193317082948
  N      -3.819101      3.052112      4.384912
  Mo     -4.209012      1.271777      5.187618
  N      -5.152955      1.254332      6.942607
  C      -4.473622      1.652519      8.171240
  C      -3.373769      2.674500      7.898759
  N      -2.558138      2.260281      6.752341
  C      -1.970294      3.368604      5.993157
  C      -3.028960      4.039066      5.121330
  C      -1.638832      1.147927      7.019719
  C      -1.408206      0.329245      5.751694
  N      -2.670625      0.013415      5.091124
  H      -2.515784      4.713245      4.410346
  H      -3.677857      4.687579      5.742437
  H      -1.193140      2.947135      5.339670
  H      -1.483715      4.111398      6.656386
  H      -0.885447     -0.605079      6.030401
  H      -0.723040      0.870375      5.068025
  H      -2.113960      0.502752      7.772378
  H      -0.674785      1.498854      7.437963
  H      -5.201666      2.101216      8.874748
  H      -4.053440      0.768743      8.692578
  H      -3.841452      3.634989      7.637700
  H      -2.760766      2.836166      8.807518
  C      -4.383182      3.581618      3.146104
  C      -5.504403      4.611016      3.362196
  C      -6.798614      4.001289      3.858792
  O      -7.326912      3.209319      2.759984
  C      -8.569813      2.749188      2.863535
  N      -9.292970      2.970039      3.948785
  C     -10.569344      2.503402      3.941162
  N     -11.198554      1.863270      2.975546
  C     -10.453320      1.618755      1.850323
  C     -11.018411      0.930070      0.752625
  C     -10.229703      0.678087     -0.349384
  C      -8.883974      1.111120     -0.349408
  N      -8.321276      1.770460      0.653827
  C      -9.095157      2.024201      1.734788
  C      -2.563533     -1.037179      4.081960
  C      -2.045708     -0.509208      2.734281
  C      -2.212008     -1.544293      1.633615
  O      -2.008377     -0.969791      0.310023
  C      -3.026779     -0.275400     -0.207229
  N      -4.150189     -0.115135      0.466037
  C      -5.142193      0.601969     -0.123262
  N      -5.130499      1.156595     -1.321557
  C      -3.971927      0.994792     -2.034620
  C      -3.848216      1.550874     -3.330544
  C      -2.666197      1.378135     -4.018382
  C      -1.614166      0.653263     -3.411759
  N      -1.686622      0.114535     -2.202178
  C      -2.848191      0.281977     -1.523704
  C      -6.375062      0.497159      7.194631
  C      -6.106911     -0.886887      7.831027
  C      -7.042732     -1.977121      7.338616
  O      -6.651746     -2.369118      5.990298
  C      -7.408098     -2.008885      4.952303
  N      -8.541419     -1.353161      5.118561
  C      -9.235331     -1.017455      4.000600
  N      -8.913090     -1.254171      2.745375
  C      -7.742035     -1.938421      2.558117
  C      -7.296793     -2.240299      1.250272
  C      -6.124825     -2.948429      1.096392
  C      -5.410186     -3.353747      2.246650
  N      -5.782913     -3.078536      3.489194
  C      -6.929880     -2.374220      3.642753
  H      -3.575157      4.058222      2.558185
  H      -4.772550      2.744261      2.553261
  H      -5.183162      5.377307      4.084806
  H      -5.700910      5.134943      2.413457
  H      -7.539532      4.764542      4.134424
  H      -6.645748      3.338258      4.724909
  H     -11.137189      2.694268      4.857543
  H     -12.058374      0.606531      0.814871
  H     -10.624571      0.144355     -1.215205
  H      -8.239505      0.908843     -1.211262
  H      -1.906654     -1.846206      4.455893
  H      -3.563513     -1.466926      3.930172
  H      -0.993741     -0.191906      2.802687
  H      -2.651497      0.372305      2.479834
  H      -3.217953     -1.983716      1.673679
  H      -1.458334     -2.340285      1.690807
  H      -6.046503      0.741350      0.477318
  H      -4.692600      2.103486     -3.745852
  H      -2.530074      1.791834     -5.018921
  H      -0.671369      0.512349     -3.949398
  H      -6.890323      0.370068      6.236253
  H      -7.049891      1.078103      7.853518
  H      -5.075655     -1.193023      7.590025
  H      -6.179864     -0.841419      8.929325
  H      -8.094692     -1.664263      7.338232
  H      -6.928100     -2.893204      7.933626
  H     -10.173080     -0.482142      4.177074
  H      -7.892438     -1.898921      0.402172
  H      -5.739681     -3.196383      0.106263
  H      -4.486141     -3.930281      2.135551
  N      -5.319320      0.596841      4.131667
96
Coordinates from ORCA-job orca E -6477.193421495933
  N      -3.812097      3.051608      4.392297
  Mo     -4.189454      1.266890      5.191020
  N      -5.144244      1.239332      6.940039
  C      -4.475786      1.641580      8.173265
  C      -3.383832      2.674190      7.908473
  N      -2.557472      2.269615      6.766557
  C      -1.975788      3.384075      6.011808
  C      -3.035183      4.045031      5.134352
  C      -1.628786      1.166376      7.037977
  C      -1.382472      0.352691      5.769864
  N      -2.637877      0.024130      5.102499
  H      -2.523992      4.724644      4.427318
  H      -3.693416      4.687034      5.752028
  H      -1.190831      2.970773      5.362795
  H      -1.500281      4.130846      6.678395
  H      -0.851226     -0.576387      6.050074
  H      -0.699573      0.902458      5.090816
  H      -2.102038      0.515173      7.786551
  H      -0.670954      1.526430      7.462685
  H      -5.211931      2.083019      8.872870
  H      -4.051075      0.760872      8.696002
  H      -3.859060      3.630368      7.645777
  H      -2.777883      2.840688      8.820914
  C      -4.374865      3.578717      3.151626
  C      -5.500115      4.604822      3.364029
  C      -6.795467      3.993878      3.856295
  O      -7.320479      3.201448      2.756452
  C      -8.568216      2.753653      2.852067
  N      -9.299180      2.991649      3.928312
  C     -10.581725      2.542351      3.910986
  N     -11.209907      1.904286      2.943541
  C     -10.456649      1.641519      1.827815
  C     -11.020832      0.954467      0.728669
  C     -10.225153      0.684873     -0.364070
  C      -8.873303      1.098625     -0.353327
  N      -8.311022      1.756151      0.651492
  C      -9.091874      2.027648      1.723152
  C      -2.514331     -1.025090      4.094047
  C      -2.009116     -0.488901      2.744818
  C      -2.163286     -1.527588      1.646152
  O      -1.978936     -0.951436      0.320788
  C      -3.015624     -0.278650     -0.188000
  N      -4.135263     -0.139366      0.496505
  C      -5.148165      0.554595     -0.084593
  N      -5.160627      1.104472     -1.284867
  C      -4.006317      0.964078     -2.009468
  C      -3.908649      1.516286     -3.308965
  C      -2.730548      1.366056     -4.008786
  C      -1.656547      0.666824     -3.410479
  N      -1.704609      0.131958     -2.198085
  C      -2.862254      0.277569     -1.507936
  C      -6.365346      0.477199      7.182794
  C      -6.099210     -0.909801      7.813758
  C      -7.040965     -1.994252      7.319784
  O      -6.656331     -2.384017      5.969167
  C      -7.406888     -2.004279      4.933862
  N      -8.520312     -1.315996      5.104233
  C      -9.207826     -0.959249      3.988827
  N      -8.896919     -1.204297      2.732504
  C      -7.747125     -1.922834      2.540963
  C      -7.316442     -2.238120      1.231531
  C      -6.168419     -2.983297      1.073133
  C      -5.462887     -3.411417      2.220580
  N      -5.820713     -3.123024      3.464370
  C      -6.943912     -2.382476      3.622432
  H      -3.566735      4.058712      2.566624
  H      -4.758720      2.739813      2.556836
  H      -5.182796      5.371955      4.087767
  H      -5.694494      5.128300      2.414352
  H      -7.537663      4.756839      4.128681
  H      -6.645623      3.331548      4.723398
  H     -11.156145      2.747356      4.820178
  H     -12.065753      0.645707      0.782821
  H     -10.619114      0.151226     -1.230369
  H      -8.223282      0.881438     -1.207306
  H      -1.843317     -1.822748      4.467578
  H      -3.507089     -1.471777      3.944129
  H      -0.962272     -0.154249      2.808793
  H      -2.630655      0.382289      2.492251
  H      -3.161301     -1.983367      1.692421
  H      -1.396127     -2.310831      1.700131
  H      -6.049401      0.676808      0.524772
  H      -4.769641      2.047879     -3.717482
  H      -2.614236      1.777710     -5.012572
  H      -0.716743      0.543801     -3.957661
  H      -6.876551      0.353840      6.221569
  H      -7.043831      1.054130      7.841410
  H      -5.069252     -1.218381      7.570149
  H      -6.170579     -0.867788      8.912252
  H      -8.091113     -1.675858      7.322944
  H      -6.930090     -2.912835      7.911667
  H     -10.128317     -0.395313      4.168333
  H      -7.904342     -1.878191      0.385824
  H      -5.795081     -3.242838      0.081538
  H      -4.558602     -4.017754      2.105934
  N      -5.287473      0.582122      4.128462
96
Coordinates from ORCA-job orca E -6477.193427633588
  N      -3.807326      3.055875      4.389097
  Mo     -4.192344      1.272816      5.187479
  N      -5.150087      1.250022      6.934820
  C      -4.482108      1.649992      8.169076
  C      -3.384539      2.677321      7.906209
  N      -2.558609      2.269358      6.764928
  C      -1.971731      3.381595      6.010821
  C      -3.027988      4.046588      5.132321
  C      -1.634667      1.162344      7.037843
  C      -1.389476      0.347438      5.770251
  N      -2.645143      0.024288      5.100746
  H      -2.513660      4.724720      4.426004
  H      -3.684745      4.690492      5.749649
  H      -1.187665      2.965141      5.362571
  H      -1.493774      4.126371      6.677847
  H      -0.862944     -0.583981      6.051643
  H      -0.702812      0.894096      5.092362
  H      -2.111812      0.513207      7.785804
  H      -0.675982      1.518478      7.464123
  H      -5.217737      2.095401      8.866721
  H      -4.062588      0.767911      8.693615
  H      -3.854715      3.636161      7.643642
  H      -2.778957      2.840463      8.819637
  C      -4.368862      3.585251      3.148822
  C      -5.492768      4.612175      3.363591
  C      -6.786008      4.000700      3.860591
  O      -7.314131      3.205877      2.763951
  C      -8.558325      2.750111      2.869085
  N      -9.280268      2.978152      3.953575
  C     -10.558289      2.516320      3.948771
  N     -11.190145      1.873727      2.986694
  C     -10.446594      1.622054      1.862031
  C     -11.016372      0.934107      0.766280
  C     -10.230904      0.678185     -0.337102
  C      -8.883160      1.105226     -0.339895
  N      -8.315889      1.763702      0.661553
  C      -9.087101      2.022592      1.743345
  C      -2.524806     -1.025137      4.092070
  C      -2.015764     -0.489886      2.744050
  C      -2.172261     -1.526665      1.643873
  O      -1.983175     -0.950117      0.319161
  C      -3.017262     -0.276425     -0.193863
  N      -4.140937     -0.139066      0.484497
  C      -5.151388      0.554654     -0.101307
  N      -5.157934      1.105106     -1.301392
  C      -3.999692      0.966154     -2.019953
  C      -3.895622      1.519105     -3.318743
  C      -2.713766      1.370177     -4.012520
  C      -1.642403      0.671633     -3.408948
  N      -1.696359      0.135931     -2.197213
  C      -2.857661      0.280274     -1.512897
  C      -6.374946      0.492887      7.175272
  C      -6.115935     -0.894728      7.808004
  C      -7.057476     -1.977730      7.309601
  O      -6.666988     -2.371188      5.961320
  C      -7.414664     -1.998976      4.921110
  N      -8.532952     -1.316533      5.083301
  C      -9.218180     -0.970114      3.963177
  N      -8.901471     -1.221110      2.709611
  C      -7.747000     -1.934617      2.526527
  C      -7.310211     -2.256416      1.220812
  C      -6.157841     -2.996629      1.071162
  C      -5.454001     -3.413359      2.223533
  N      -5.817571     -3.118615      3.464169
  C      -6.945131     -2.383018      3.613555
  H      -3.560460      4.064629      2.563579
  H      -4.754425      2.747292      2.553684
  H      -5.173054      5.379575      4.085937
  H      -5.690013      5.135393      2.414326
  H      -7.528064      4.763104      4.134857
  H      -6.631699      3.339428      4.727822
  H     -11.124855      2.712865      4.864857
  H     -12.057884      0.615506      0.830481
  H     -10.630177      0.146061     -1.201933
  H      -8.241309      0.899413     -1.202738
  H      -1.857423     -1.825766      4.465679
  H      -3.519178     -1.467814      3.940764
  H      -0.967689     -0.159483      2.809872
  H      -2.633296      0.383919      2.491244
  H      -3.171942     -1.979449      1.687894
  H      -1.407813     -2.312484      1.698272
  H      -6.055897      0.675194      0.503317
  H      -4.754810      2.050238     -3.731476
  H      -2.592519      1.782367     -5.015439
  H      -0.699623      0.549646     -3.951307
  H      -6.884128      0.370620      6.212896
  H      -7.052985      1.072900      7.831764
  H      -5.085398     -1.206071      7.570541
  H      -6.193454     -0.852072      8.906059
  H      -8.107131     -1.657522      7.307406
  H      -6.951150     -2.895842      7.903118
  H     -10.143769     -0.412242      4.136176
  H      -7.897075     -1.905325      0.370749
  H      -5.779811     -3.260894      0.082579
  H      -4.546374     -4.015728      2.115791
  N      -5.290912      0.592685      4.122664
96
Coordinates from ORCA-job orca E -6477.193432682457
  N      -3.810826      3.051101      4.388048
  Mo     -4.192698      1.268300      5.188657
  N      -5.148032      1.245149      6.937380
  C      -4.478955      1.647093      8.170365
  C      -3.383979      2.676422      7.904963
  N      -2.558603      2.268633      6.763352
  C      -1.974058      3.380970      6.007582
  C      -3.031872      4.043593      5.129240
  C      -1.632832      1.163188      7.036225
  C      -1.388014      0.347545      5.769060
  N      -2.643954      0.021801      5.101305
  H      -2.519007      4.721358      4.421557
  H      -3.688805      4.687627      5.746240
  H      -1.189958      2.965020      5.359116
  H      -1.496726      4.127191      6.673472
  H      -0.859484     -0.582724      6.050466
  H      -0.703195      0.894812      5.089861
  H      -2.108176      0.514024      7.785274
  H      -0.674199      1.521091      7.461042
  H      -5.214274      2.091387      8.869043
  H      -4.056788      0.766023      8.694522
  H      -3.856419      3.633882      7.641618
  H      -2.777662      2.841864      8.817428
  C      -4.372503      3.577772      3.146695
  C      -5.496232      4.605560      3.358434
  C      -6.790565      3.996257      3.855302
  O      -7.318299      3.200522      2.759137
  C      -8.563949      2.748332      2.861921
  N      -9.289335      2.983187      3.942655
  C     -10.569371      2.526794      3.934026
  N     -11.200129      1.884160      2.971237
  C     -10.452893      1.625336      1.850563
  C     -11.020675      0.935303      0.755100
  C     -10.231108      0.670809     -0.343318
  C      -8.881504      1.091955     -0.341632
  N      -8.316036      1.752256      0.659558
  C      -9.091059      2.019110      1.736617
  C      -2.522654     -1.027723      4.092830
  C      -2.014148     -0.492499      2.744508
  C      -2.170535     -1.529450      1.644445
  O      -1.981238     -0.952737      0.319870
  C      -3.014217     -0.276284     -0.191805
  N      -4.136409     -0.135459      0.488215
  C      -5.145353      0.561753     -0.095991
  N      -5.151635      1.113158     -1.295635
  C      -3.994749      0.971016     -2.015727
  C      -3.890459      1.524716     -3.314148
  C      -2.709948      1.372459     -4.009464
  C      -1.640130      0.669841     -3.407774
  N      -1.694350      0.133457     -2.196321
  C      -2.854357      0.281049     -1.510533
  C      -6.370818      0.485685      7.180411
  C      -6.107308     -0.901659      7.811801
  C      -7.048630     -1.985687      7.315698
  O      -6.662066     -2.375583      5.965475
  C      -7.413015     -1.999421      4.929140
  N      -8.530372     -1.317160      5.097889
  C      -9.218567     -0.964770      3.981496
  N      -8.905080     -1.208917      2.725681
  C      -7.751387     -1.921756      2.535795
  C      -7.317899     -2.236260      1.227151
  C      -6.166007     -2.975819      1.070520
  C      -5.459300     -3.399087      2.218891
  N      -5.819787     -3.111305      3.462087
  C      -6.946960     -2.376501      3.618391
  H      -3.563821      4.055673      2.560688
  H      -4.757942      2.738604      2.553265
  H      -5.176840      5.374377      4.079412
  H      -5.692242      5.126754      2.407843
  H      -7.532065      4.759979      4.127510
  H      -6.638225      3.336251      4.723798
  H     -11.138971      2.729091      4.846909
  H     -12.063692      0.621200      0.816019
  H     -10.628445      0.136178     -1.207487
  H      -8.236341      0.879134     -1.200325
  H      -1.854417     -1.827488      4.466729
  H      -3.516577     -1.471467      3.941785
  H      -0.966185     -0.161663      2.810027
  H      -2.632102      0.381092      2.491798
  H      -3.170287     -1.981884      1.688411
  H      -1.406255     -2.315442      1.698919
  H      -6.048761      0.684998      0.509780
  H      -4.748402      2.059040     -3.725429
  H      -2.588578      1.785125     -5.012213
  H      -0.698450      0.545165     -3.951382
  H      -6.882008      0.362794      6.219156
  H      -7.048420      1.064126      7.838682
  H      -5.077104     -1.211045      7.570356
  H      -6.180958     -0.859803      8.910154
  H      -8.098795     -1.667181      7.317411
  H      -6.938727     -2.904482      7.907464
  H     -10.142929     -0.406750      4.159927
  H      -7.906803     -1.880264      0.380508
  H      -5.790468     -3.234547      0.079517
  H      -4.551789     -4.000734      2.105592
  N      -5.291791      0.585425      4.126078
96
Coordinates from ORCA-job orca E -6477.193432919192
  N      -3.810424      3.053016      4.389786
  Mo     -4.192347      1.269698      5.189151
  N      -5.148181      1.245556      6.937587
  C      -4.479338      1.646552      8.171014
  C      -3.384177      2.675975      7.906684
  N      -2.558638      2.269074      6.764841
  C      -1.974138      3.382055      6.009984
  C      -3.031991      4.045131      5.132052
  C      -1.632682      1.163619      7.037081
  C      -1.387666      0.348801      5.769421
  N      -2.643571      0.023194      5.101522
  H      -2.519226      4.723737      4.425111
  H      -3.689281      4.688317      5.749551
  H      -1.189909      2.966718      5.361277
  H      -1.496987      4.127832      6.676498
  H      -0.858962     -0.581542      6.050262
  H      -0.702955      0.896601      5.090544
  H      -2.107964      0.513895      7.785688
  H      -0.674150      1.521436      7.462197
  H      -5.214794      2.090371      8.869847
  H      -4.057352      0.765071      8.694637
  H      -3.856429      3.633744      7.644130
  H      -2.777980      2.840533      8.819389
  C      -4.371939      3.580590      3.148743
  C      -5.495999      4.607840      3.361225
  C      -6.790265      3.997649      3.857183
  O      -7.317399      3.202710      2.760156
  C      -8.563094      2.750385      2.861926
  N      -9.288875      2.983871      3.942683
  C     -10.568757      2.527088      3.933195
  N     -11.199037      1.885258      2.969558
  C     -10.451400      1.627852      1.848852
  C     -11.018645      0.938791      0.752504
  C     -10.228631      0.675527     -0.345883
  C      -8.879142      1.097032     -0.343351
  N      -8.314187      1.756536      0.658669
  C      -9.089654      2.022171      1.735711
  C      -2.522349     -1.026428      4.093142
  C      -2.013990     -0.491451      2.744677
  C      -2.170148     -1.528837      1.644994
  O      -1.981972     -0.952478      0.320112
  C      -3.015963     -0.277425     -0.191319
  N      -4.137773     -0.137227      0.489451
  C      -5.147958      0.558311     -0.094576
  N      -5.155823      1.108557     -1.294743
  C      -3.999338      0.967071     -2.015605
  C      -3.896733      1.519585     -3.314663
  C      -2.716557      1.368130     -4.010725
  C      -1.645396      0.667467     -3.409151
  N      -1.698036      0.132179     -2.197146
  C      -2.857713      0.278978     -1.510630
  C      -6.370966      0.485839      7.179838
  C      -6.107592     -0.901735      7.810820
  C      -7.048633     -1.985749      7.314136
  O      -6.661257     -2.375922      5.964195
  C      -7.411590     -2.000291      4.927214
  N      -8.528849     -1.317558      5.094816
  C      -9.216365     -0.965904      3.977755
  N      -8.902363     -1.211309      2.722333
  C      -7.748820     -1.924724      2.533634
  C      -7.314754     -2.240440      1.225487
  C      -6.162938     -2.980371      1.070063
  C      -5.456954     -3.402877      2.219148
  N      -5.818030     -3.113995      3.461923
  C      -6.945030     -2.378690      3.617012
  H      -3.563272      4.059258      2.563337
  H      -4.756989      2.741825      2.554503
  H      -5.176974      5.376013      4.083063
  H      -5.691940      5.129978      2.411135
  H      -7.532097      4.760871      4.129857
  H      -6.637882      3.336905      4.725111
  H     -11.138692      2.728250      4.846120
  H     -12.061576      0.624297      0.812792
  H     -10.625529      0.141539     -1.210645
  H      -8.233613      0.885197     -1.202024
  H      -1.854073     -1.826149      4.467100
  H      -3.516282     -1.470216      3.942243
  H      -0.966100     -0.160355      2.810032
  H      -2.632167      0.381911      2.491694
  H      -3.169548     -1.981983      1.689545
  H      -1.405286     -2.314272      1.699359
  H      -6.050984      0.681184      0.511859
  H      -4.755665      2.052395     -3.725840
  H      -2.596471      1.779944     -5.013977
  H      -0.703953      0.543480     -3.953332
  H      -6.881895      0.363339      6.218388
  H      -7.048776      1.063921      7.838192
  H      -5.077245     -1.210971      7.569772
  H      -6.181738     -0.860213      8.909148
  H      -8.098790     -1.667244      7.315204
  H      -6.939102     -2.904503      7.906038
  H     -10.140566     -0.407307      4.155220
  H      -7.903080     -1.884926      0.378231
  H      -5.786908     -3.239950      0.079475
  H      -4.549605     -4.004959      2.106826
  N      -5.291083      0.587367      4.125864
96
Coordinates from ORCA-job orca E -6477.193432740710
  N      -3.810487      3.052566      4.389333
  Mo     -4.192532      1.269447      5.189059
  N      -5.148390      1.245625      6.937487
  C      -4.479552      1.646826      8.170849
  C      -3.384394      2.676205      7.906340
  N      -2.558836      2.269084      6.764587
  C      -1.974279      3.381923      6.009559
  C      -3.032081      4.044833      5.131432
  C      -1.632937      1.163631      7.037055
  C      -1.387900      0.348591      5.769543
  N      -2.643780      0.022887      5.101646
  H      -2.519286      4.723299      4.424379
  H      -3.689409      4.688140      5.748763
  H      -1.190007      2.966463      5.360984
  H      -1.497174      4.127819      6.675971
  H      -0.859207     -0.581705      6.050556
  H      -0.703165      0.896284      5.090602
  H      -2.108288      0.514061      7.785751
  H      -0.674411      1.521480      7.462156
  H      -5.215006      2.090765      8.869607
  H      -4.057563      0.765435      8.694616
  H      -3.856639      3.633927      7.643601
  H      -2.778208      2.840927      8.819023
  C      -4.371766      3.579798      3.148035
  C      -5.495614      4.607369      3.360039
  C      -6.789917      3.997614      3.856439
  O      -7.317359      3.202386      2.759770
  C      -8.562952      2.749910      2.862101
  N      -9.288348      2.983503      3.943093
  C     -10.568201      2.526616      3.934137
  N     -11.198789      1.884622      2.970809
  C     -10.451551      1.627128      1.849852
  C     -11.019176      0.937981      0.753754
  C     -10.229551      0.674675     -0.344904
  C      -8.880063      1.096182     -0.342868
  N      -8.314770      1.755791      0.658887
  C      -9.089865      2.021494      1.736181
  C      -2.522474     -1.026740      4.093285
  C      -2.013963     -0.491749      2.744884
  C      -2.170169     -1.529011      1.645083
  O      -1.981798     -0.952524      0.320276
  C      -3.015632     -0.277257     -0.191208
  N      -4.137560     -0.137080      0.489371
  C      -5.147561      0.558684     -0.094710
  N      -5.155142      1.109161     -1.294772
  C      -3.998534      0.967694     -2.015443
  C      -3.895617      1.520463     -3.314369
  C      -2.715329      1.369010     -4.010241
  C      -1.644360      0.668102     -3.408607
  N      -1.697295      0.132567     -2.196723
  C      -2.857083      0.279364     -1.510394
  C      -6.371124      0.485857      7.179846
  C      -6.107615     -0.901726      7.810741
  C      -7.048602     -1.985780      7.314054
  O      -6.661337     -2.375763      5.964026
  C      -7.411766     -1.999973      4.927171
  N      -8.529058     -1.317350      5.094995
  C      -9.216695     -0.965529      3.978061
  N      -8.902813     -1.210724      2.722567
  C      -7.749233     -1.924022      2.533636
  C      -7.315298     -2.239535      1.225399
  C      -6.163448     -2.979362      1.069737
  C      -5.457298     -3.401972      2.218677
  N      -5.818255     -3.113295      3.461532
  C      -6.945297     -2.378108      3.616860
  H      -3.562936      4.058038      2.562499
  H      -4.756965      2.740880      2.554099
  H      -5.176397      5.375895      4.081416
  H      -5.691550      5.129001      2.409669
  H      -7.531574      4.761058      4.128971
  H      -6.637492      3.337147      4.724572
  H     -11.137801      2.727796      4.847268
  H     -12.062086      0.623480      0.814427
  H     -10.626762      0.140646     -1.209498
  H      -8.234842      0.884286     -1.201753
  H      -1.854223     -1.826450      4.467309
  H      -3.516388     -1.470538      3.942294
  H      -0.966034     -0.160791      2.810337
  H      -2.632004      0.381710      2.491918
  H      -3.169632     -1.982039      1.689506
  H      -1.405408     -2.314543      1.699419
  H      -6.050714      0.681501      0.511543
  H      -4.754407      2.053460     -3.725598
  H      -2.595007      1.781012     -5.013386
  H      -0.702833      0.544109     -3.952639
  H      -6.882147      0.363359      6.218445
  H      -7.048888      1.063900      7.838285
  H      -5.077263     -1.210873      7.569597
  H      -6.181682     -0.860277      8.909078
  H      -8.098790     -1.667377      7.315258
  H      -6.938913     -2.904584      7.905852
  H     -10.140970     -0.407104      4.155727
  H      -7.903745     -1.883956      0.378258
  H      -5.787510     -3.238765      0.079069
  H      -4.549906     -4.003946      2.106164
  N      -5.291260      0.586997      4.125843
