97
Coordinates from ORCA-job orca E -6477.585806718107
  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
  H      -5.925885      0.700740      2.488632
97
Coordinates from ORCA-job orca E -6477.631798310158
  N      -4.640959      3.636556      5.234341
  Mo     -3.942595      1.859154      4.741366
  N      -4.476373      0.919497      6.372490
  C      -3.594872      1.031638      7.524270
  C      -3.017271      2.453396      7.570156
  N      -2.476144      2.816774      6.244396
  C      -2.483154      4.275226      6.048990
  C      -3.923717      4.745636      5.808529
  C      -1.117836      2.276039      6.046354
  C      -1.071032      1.676568      4.626924
  N      -2.265118      0.865315      4.485865
  H      -3.925075      5.610785      5.124370
  H      -4.391037      5.074795      6.751968
  H      -1.887273      4.494346      5.156549
  H      -2.035970      4.790331      6.911106
  H      -0.150561      1.097274      4.487658
  H      -1.085083      2.487157      3.885317
  H      -0.936063      1.472521      6.766800
  H      -0.353811      3.049611      6.184637
  H      -4.134706      0.843255      8.462494
  H      -2.782128      0.289824      7.455149
  H      -3.836608      3.138735      7.806253
  H      -2.245199      2.542357      8.346016
  C      -5.742486      3.932771      4.368430
  C      -7.049694      4.334488      5.099688
  C      -7.640792      3.118414      5.810799
  O      -7.768529      2.054328      4.864511
  C      -8.907775      2.109421      4.109478
  N     -10.033214      2.362418      4.768340
  C     -11.160058      2.438529      4.062865
  N     -11.289718      2.347844      2.763000
  C     -10.151673      2.145834      2.057615
  C     -10.204907      2.110378      0.655656
  C      -9.017789      1.930421     -0.035475
  C      -7.824532      1.840537      0.676277
  N      -7.735368      1.891249      2.001776
  C      -8.887926      2.011498      2.697292
  C      -1.978247     -0.547582      4.636501
  C      -1.359432     -1.199458      3.363059
  C      -2.251076     -2.211923      2.613697
  O      -2.117613     -2.176566      1.180248
  C      -2.750115     -1.254433      0.464860
  N      -3.463837     -0.306098      1.030503
  C      -4.182571      0.502352      0.225894
  N      -4.240483      0.474959     -1.078146
  C      -3.462893     -0.452981     -1.703859
  C      -3.433503     -0.548477     -3.111256
  C      -2.638980     -1.510843     -3.688102
  C      -1.888260     -2.366518     -2.858528
  N      -1.897970     -2.303773     -1.544576
  C      -2.666470     -1.363375     -0.966065
  C      -5.725845      0.243465      6.641577
  C      -5.687360     -1.312394      6.704647
  C      -6.856363     -1.934883      5.931456
  O      -6.618603     -1.807178      4.518553
  C      -7.542197     -1.263647      3.691476
  N      -8.680829     -0.782715      4.157547
  C      -9.605064     -0.436817      3.252657
  N      -9.575624     -0.649124      1.959319
  C      -8.388147     -1.073905      1.452764
  C      -8.234978     -1.292333      0.071550
  C      -7.026290     -1.796880     -0.383045
  C      -5.997139     -2.005912      0.527509
  N      -6.084701     -1.764749      1.834895
  C      -7.277686     -1.334996      2.293017
  H      -5.483919      4.724666      3.631644
  H      -5.924422      2.988230      3.835171
  H      -6.842866      5.123689      5.828064
  H      -7.783799      4.709097      4.376883
  H      -8.621660      3.315436      6.254318
  H      -6.940563      2.775467      6.577935
  H     -12.064771      2.623163      4.635928
  H     -11.158952      2.198823      0.154481
  H      -9.000530      1.874700     -1.114076
  H      -6.875295      1.718724      0.159901
  H      -1.264350     -0.684791      5.464279
  H      -2.907064     -1.072376      4.891929
  H      -0.433576     -1.713647      3.629443
  H      -1.110467     -0.389074      2.672399
  H      -3.315828     -2.086807      2.852843
  H      -1.939110     -3.228973      2.864872
  H      -4.787637      1.243142      0.728708
  H      -4.030688      0.141796     -3.693734
  H      -2.582074     -1.615764     -4.763541
  H      -1.250879     -3.134337     -3.284897
  H      -6.420381      0.516825      5.843533
  H      -6.151172      0.603192      7.594107
  H      -4.755108     -1.677415      6.261171
  H      -5.735488     -1.660807      7.738404
  H      -7.805267     -1.452310      6.185619
  H      -6.929103     -3.011173      6.130321
  H     -10.526398     -0.023359      3.654244
  H      -9.062515     -1.099777     -0.598185
  H      -6.875635     -2.017890     -1.431763
  H      -5.042000     -2.400783      0.195127
  N      -5.225377      1.152755      3.279835
  H      -5.847605      0.802196      2.559174
97
Coordinates from ORCA-job orca E -6477.668816812815
  N      -4.600320      3.693459      5.256993
  Mo     -3.914134      1.903748      4.753312
  N      -4.474645      0.933829      6.362305
  C      -3.598935      1.029551      7.525523
  C      -3.019122      2.447300      7.608389
  N      -2.457716      2.829228      6.291997
  C      -2.446269      4.294831      6.113516
  C      -3.873909      4.785120      5.857622
  C      -1.096440      2.275170      6.100183
  C      -1.035658      1.697202      4.671918
  N      -2.238366      0.894076      4.501396
  H      -3.854228      5.660331      5.184270
  H      -4.350504      5.110003      6.801258
  H      -1.833507      4.516322      5.230486
  H      -2.001699      4.794222      6.989893
  H      -0.115944      1.110222      4.535273
  H      -1.029369      2.521613      3.941855
  H      -0.932186      1.458109      6.813045
  H      -0.326130      3.042498      6.262945
  H      -4.150943      0.824210      8.455781
  H      -2.782600      0.287724      7.453548
  H      -3.837765      3.135548      7.848142
  H      -2.253382      2.518454      8.396832
  C      -5.697417      4.034003      4.378101
  C      -7.010724      4.446499      5.099119
  C      -7.612426      3.219668      5.772955
  O      -7.721341      2.177107      4.790800
  C      -8.848742      2.158517      4.019373
  N     -10.007919      2.279592      4.655019
  C     -11.131948      2.224768      3.922728
  N     -11.235403      2.118371      2.614136
  C     -10.063599      2.045764      1.931139
  C     -10.081285      1.968930      0.524887
  C      -8.871168      1.896673     -0.140448
  C      -7.682253      1.960764      0.596514
  N      -7.627120      2.052409      1.920413
  C      -8.798150      2.062143      2.597724
  C      -1.985906     -0.532083      4.636143
  C      -1.371965     -1.208436      3.371845
  C      -2.301872     -2.193000      2.630339
  O      -2.168703     -2.187941      1.189968
  C      -2.766307     -1.244025      0.470325
  N      -3.421617     -0.259192      1.042092
  C      -4.112846      0.582467      0.240588
  N      -4.193696      0.553152     -1.072160
  C      -3.468381     -0.421279     -1.698748
  C      -3.462513     -0.527718     -3.108135
  C      -2.723820     -1.533499     -3.693324
  C      -2.001617     -2.424742     -2.869826
  N      -1.987805     -2.356398     -1.548661
  C      -2.704936     -1.370223     -0.964355
  C      -5.728025      0.244677      6.625321
  C      -5.655532     -1.315930      6.677377
  C      -6.808497     -2.000660      5.932218
  O      -6.617412     -1.875637      4.511377
  C      -7.608704     -1.396421      3.739003
  N      -8.760694     -1.010504      4.265551
  C      -9.756234     -0.700678      3.406778
  N      -9.759365     -0.855242      2.096473
  C      -8.558091     -1.177272      1.530924
  C      -8.432650     -1.301807      0.130707
  C      -7.207436     -1.690281     -0.389393
  C      -6.126284     -1.882507      0.481254
  N      -6.188770     -1.723291      1.801379
  C      -7.395862     -1.403380      2.322594
  H      -5.415456      4.833163      3.659166
  H      -5.898232      3.111299      3.823605
  H      -6.804873      5.221373      5.849997
  H      -7.732327      4.848230      4.374023
  H      -8.597488      3.391231      6.222037
  H      -6.909196      2.862566      6.533980
  H     -12.065201      2.304352      4.483937
  H     -11.033947      1.932735      0.004547
  H      -8.827444      1.799371     -1.219795
  H      -6.712362      1.926505      0.095983
  H      -1.287464     -0.691282      5.476279
  H      -2.933536     -1.033064      4.876382
  H      -0.463246     -1.754232      3.651301
  H      -1.086285     -0.411699      2.675438
  H      -3.361322     -2.018298      2.868676
  H      -2.032921     -3.221166      2.894546
  H      -4.676965      1.355898      0.757630
  H      -4.035498      0.191251     -3.688976
  H      -2.688585     -1.646308     -4.774114
  H      -1.408192     -3.227631     -3.308598
  H      -6.433804      0.518790      5.835079
  H      -6.149951      0.593937      7.585627
  H      -4.713165     -1.646246      6.220790
  H      -5.680745     -1.669505      7.715034
  H      -7.776983     -1.563059      6.203990
  H      -6.822366     -3.078963      6.143571
  H     -10.688522     -0.336389      3.863057
  H      -9.296641     -1.113316     -0.504108
  H      -7.075282     -1.831618     -1.459268
  H      -5.148517     -2.181392      0.095264
  N      -5.128048      1.256748      3.329051
  H      -5.740457      0.921345      2.593817
97
Coordinates from ORCA-job orca E -6477.695699980686
  N      -4.570354      3.714152      5.243256
  Mo     -3.908885      1.900571      4.749225
  N      -4.483405      0.938158      6.360614
  C      -3.604774      1.031291      7.527374
  C      -3.009032      2.439731      7.611964
  N      -2.437620      2.812913      6.292183
  C      -2.403162      4.281877      6.106328
  C      -3.820295      4.793491      5.844113
  C      -1.078645      2.235473      6.098125
  C      -1.023816      1.659249      4.669513
  N      -2.237926      0.867279      4.492364
  H      -3.784286      5.667754      5.168040
  H      -4.292162      5.131351      6.788728
  H      -1.782781      4.487175      5.222459
  H      -1.948392      4.777466      6.982930
  H      -0.109145      1.059273      4.531591
  H      -1.002250      2.487448      3.940952
  H      -0.927679      1.415898      6.813930
  H      -0.297489      2.995296      6.264937
  H      -4.163075      0.833389      8.458040
  H      -2.793088      0.280250      7.461518
  H      -3.818722      3.142642      7.848153
  H      -2.242611      2.502740      8.404460
  C      -5.673037      4.092719      4.364524
  C      -6.975561      4.534244      5.089782
  C      -7.624094      3.332512      5.772910
  O      -7.786128      2.268171      4.809307
  C      -8.904565      2.238686      4.042164
  N     -10.074896      2.391366      4.648842
  C     -11.192299      2.307124      3.890239
  N     -11.273622      2.143598      2.579097
  C     -10.080011      2.033909      1.927542
  C     -10.057022      1.883166      0.522375
  C      -8.834419      1.765830     -0.108077
  C      -7.653494      1.857862      0.657163
  N      -7.633085      2.017338      1.974509
  C      -8.824481      2.074309      2.621465
  C      -2.034552     -0.567817      4.620745
  C      -1.442056     -1.251987      3.352538
  C      -2.429787     -2.177023      2.616584
  O      -2.299590     -2.166573      1.170196
  C      -2.848160     -1.167647      0.483556
  N      -3.425807     -0.160127      1.100124
  C      -4.076105      0.753135      0.337262
  N      -4.185534      0.773944     -0.981422
  C      -3.534131     -0.232155     -1.646630
  C      -3.560540     -0.295184     -3.060066
  C      -2.900611     -1.329195     -3.693572
  C      -2.221341     -2.295213     -2.914197
  N      -2.175966     -2.273933     -1.586328
  C      -2.818974     -1.257116     -0.957674
  C      -5.749896      0.265492      6.614250
  C      -5.697608     -1.293030      6.701311
  C      -6.841691     -1.988062      5.964036
  O      -6.613911     -1.929381      4.539698
  C      -7.557433     -1.464342      3.715593
  N      -8.708232     -0.986363      4.166955
  C      -9.660093     -0.682414      3.243478
  N      -9.619222     -0.917663      1.940652
  C      -8.410443     -1.343086      1.451793
  C      -8.228780     -1.563108      0.065561
  C      -7.007222     -2.043492     -0.374405
  C      -5.967318     -2.239747      0.559190
  N      -6.079630     -1.996800      1.860365
  C      -7.290773     -1.579737      2.307105
  H      -5.373395      4.886616      3.648933
  H      -5.908055      3.188808      3.803741
  H      -6.746466      5.304660      5.844440
  H      -7.683736      4.961396      4.362454
  H      -8.600978      3.544378      6.227648
  H      -6.931212      2.952976      6.535618
  H     -12.139227      2.414460      4.431068
  H     -11.000882      1.825590     -0.019980
  H      -8.768460      1.607667     -1.184028
  H      -6.669477      1.786835      0.178822
  H      -1.348581     -0.761271      5.466867
  H      -3.003166     -1.033905      4.852860
  H      -0.553760     -1.838941      3.627542
  H      -1.118810     -0.464437      2.658173
  H      -3.474426     -1.937491      2.868093
  H      -2.224229     -3.224585      2.868002
  H      -4.581142      1.547592      0.897153
  H      -4.097316      0.480679     -3.608573
  H      -2.894083     -1.408660     -4.782046
  H      -1.690785     -3.121331     -3.398278
  H      -6.442318      0.543107      5.810771
  H      -6.178796      0.636165      7.564935
  H      -4.749236     -1.649834      6.271637
  H      -5.745490     -1.615958      7.752292
  H      -7.810723     -1.528910      6.202616
  H      -6.873466     -3.059005      6.214948
  H     -10.584338     -0.222231      3.634950
  H      -9.055883     -1.365278     -0.619850
  H      -6.836489     -2.255491     -1.431085
  H      -4.987361     -2.610835      0.233984
  N      -5.056106      1.301181      3.413326
  H      -5.673722      0.969733      2.678171
97
Coordinates from ORCA-job orca E -6477.708481358850
  N      -4.611171      3.671690      5.200981
  Mo     -3.919731      1.849971      4.737451
  N      -4.465503      0.890318      6.364452
  C      -3.579803      1.012474      7.524717
  C      -3.014217      2.431728      7.599968
  N      -2.452089      2.806251      6.275898
  C      -2.442651      4.274244      6.069804
  C      -3.867423      4.762113      5.796262
  C      -1.082855      2.246883      6.079768
  C      -1.022510      1.665675      4.655605
  N      -2.218652      0.848102      4.477798
  H      -3.839218      5.630781      5.112246
  H      -4.345012      5.106259      6.736665
  H      -1.822852      4.473589      5.183814
  H      -1.992140      4.787068      6.939340
  H      -0.096737      1.081069      4.517682
  H      -1.012670      2.491444      3.923699
  H      -0.919350      1.435849      6.802921
  H      -0.315292      3.022219      6.244048
  H      -4.131723      0.809120      8.458748
  H      -2.752194      0.278178      7.464110
  H      -3.834827      3.123991      7.831907
  H      -2.246652      2.515911      8.390303
  C      -5.725506      4.061126      4.327112
  C      -7.024113      4.491901      5.049997
  C      -7.688204      3.284714      5.708506
  O      -7.851903      2.246174      4.710538
  C      -8.956659      2.242074      3.944064
  N     -10.143497      2.361742      4.523487
  C     -11.235804      2.282446      3.724420
  N     -11.275311      2.157004      2.405670
  C     -10.056892      2.080440      1.790194
  C      -9.979939      1.957056      0.382634
  C      -8.737452      1.860431     -0.209925
  C      -7.579744      1.942974      0.597656
  N      -7.607332      2.074566      1.918710
  C      -8.826348      2.114324      2.522348
  C      -2.005546     -0.583055      4.611556
  C      -1.403249     -1.264309      3.348390
  C      -2.396789     -2.192508      2.631819
  O      -2.262411     -2.202960      1.182213
  C      -2.818173     -1.200439      0.504286
  N      -3.389221     -0.196104      1.136830
  C      -4.047807      0.723388      0.389442
  N      -4.176725      0.757102     -0.926941
  C      -3.533035     -0.247684     -1.603645
  C      -3.579193     -0.299786     -3.016399
  C      -2.929298     -1.328593     -3.667222
  C      -2.239592     -2.301109     -2.906201
  N      -2.173323     -2.293717     -1.579039
  C      -2.807532     -1.280666     -0.936395
  C      -5.714020      0.198704      6.631477
  C      -5.611962     -1.349729      6.730603
  C      -6.753624     -2.060005      6.024466
  O      -6.557421     -1.976509      4.594107
  C      -7.534547     -1.503144      3.822784
  N      -8.666951     -1.050377      4.335773
  C      -9.652449     -0.711573      3.463156
  N      -9.657154     -0.873511      2.150784
  C      -8.465594     -1.272366      1.601855
  C      -8.327261     -1.403896      0.199587
  C      -7.121294     -1.844950     -0.310975
  C      -6.048518     -2.098087      0.574135
  N      -6.120109     -1.941082      1.890037
  C      -7.317089     -1.556102      2.400309
  H      -5.425550      4.857200      3.616556
  H      -5.976505      3.171358      3.755912
  H      -6.802239      5.252652      5.817426
  H      -7.723171      4.931215      4.320632
  H      -8.667205      3.503204      6.157786
  H      -7.014680      2.867294      6.469648
  H     -12.200185      2.359078      4.238221
  H     -10.906114      1.901374     -0.190795
  H      -8.636171      1.719347     -1.287510
  H      -6.582012      1.886250      0.146061
  H      -1.324953     -0.770461      5.464565
  H      -2.971114     -1.053917      4.845372
  H      -0.511077     -1.844402      3.628323
  H      -1.078389     -0.482822      2.647508
  H      -3.437891     -1.942230      2.883455
  H      -2.201174     -3.239916      2.892817
  H      -4.545277      1.513279      0.966022
  H      -4.123883      0.480443     -3.551533
  H      -2.938582     -1.399959     -4.756560
  H      -1.718214     -3.121990     -3.408942
  H      -6.422680      0.456851      5.834448
  H      -6.139591      0.571841      7.582803
  H      -4.661346     -1.683197      6.286164
  H      -5.629267     -1.672455      7.783606
  H      -7.724843     -1.619162      6.288269
  H      -6.763138     -3.133239      6.267188
  H     -10.552605     -0.261368      3.908803
  H      -9.176288     -1.159582     -0.441778
  H      -6.982659     -1.983511     -1.384854
  H      -5.080873     -2.437674      0.188874
  N      -4.995421      1.252133      3.487517
  H      -5.616869      0.904288      2.758145
97
Coordinates from ORCA-job orca E -6477.715309670888
  N      -4.578385      3.713205      5.164181
  Mo     -3.942555      1.856380      4.731345
  N      -4.516273      0.918047      6.363192
  C      -3.635234      1.024340      7.527668
  C      -3.027777      2.425910      7.601064
  N      -2.442229      2.778374      6.281899
  C      -2.387982      4.241811      6.062729
  C      -3.795600      4.773381      5.768146
  C      -1.092820      2.173482      6.090205
  C      -1.044749      1.599798      4.664680
  N      -2.256919      0.817030      4.466592
  H      -3.728455      5.639513      5.084228
  H      -4.270598      5.138894      6.701064
  H      -1.752707      4.410279      5.182001
  H      -1.927017      4.747789      6.929912
  H      -0.135610      0.990520      4.525591
  H      -1.002606      2.429877      3.939805
  H      -0.961349      1.357564      6.813507
  H      -0.303584      2.923643      6.264698
  H      -4.200277      0.839701      8.457295
  H      -2.828592      0.267467      7.480465
  H      -3.826745      3.146364      7.820514
  H      -2.265719      2.491346      8.397667
  C      -5.680326      4.163709      4.303221
  C      -6.944097      4.631267      5.045856
  C      -7.623612      3.439469      5.717138
  O      -7.809056      2.386586      4.738539
  C      -8.928373      2.363891      4.004727
  N     -10.106960      2.473894      4.601569
  C     -11.201124      2.321834      3.823989
  N     -11.252755      2.131717      2.516859
  C     -10.042502      2.058679      1.886768
  C      -9.978902      1.840414      0.492268
  C      -8.741204      1.724904     -0.108298
  C      -7.577670      1.880911      0.675093
  N      -7.590478      2.100643      1.986350
  C      -8.808182      2.165468      2.593958
  C      -2.092689     -0.619667      4.580847
  C      -1.507378     -1.296173      3.308382
  C      -2.540223     -2.165861      2.579614
  O      -2.391788     -2.161939      1.130958
  C      -2.905174     -1.119390      0.479802
  N      -3.432866     -0.108831      1.142413
  C      -4.048091      0.858342      0.425400
  N      -4.177164      0.938211     -0.883947
  C      -3.580022     -0.073226     -1.590727
  C      -3.630880     -0.080149     -3.003087
  C      -3.028190     -1.115596     -3.684854
  C      -2.381613     -2.137693     -2.955343
  N      -2.312853     -2.174227     -1.632061
  C      -2.900277     -1.156387     -0.959979
  C      -5.785463      0.263533      6.608287
  C      -5.708628     -1.277499      6.764288
  C      -6.842420     -2.002784      6.063890
  O      -6.591338     -2.011363      4.636100
  C      -7.522707     -1.588995      3.775228
  N      -8.671268     -1.073820      4.178119
  C      -9.588012     -0.787658      3.222606
  N      -9.512538     -1.039025      1.930857
  C      -8.305315     -1.509433      1.493004
  C      -8.078882     -1.732863      0.115426
  C      -6.853766     -2.229102     -0.285915
  C      -5.853017     -2.453471      0.681507
  N      -6.008531     -2.215030      1.978303
  C      -7.222466     -1.765666      2.379480
  H      -5.349838      4.952270      3.599144
  H      -5.982360      3.297816      3.717509
  H      -6.699964      5.381187      5.815304
  H      -7.633140      5.095877      4.323816
  H      -8.589507      3.685100      6.179502
  H      -6.954574      3.004009      6.470970
  H     -12.159234      2.389804      4.346626
  H     -10.910184      1.723722     -0.061330
  H      -8.649454      1.503717     -1.172044
  H      -6.590325      1.806564      0.210390
  H      -1.429668     -0.847718      5.437882
  H      -3.074777     -1.059002      4.803751
  H      -0.639200     -1.913528      3.580395
  H      -1.147288     -0.517746      2.623206
  H      -3.567290     -1.865940      2.828428
  H      -2.403725     -3.226141      2.824317
  H      -4.510062      1.648241      1.026367
  H      -4.141643      0.737264     -3.512611
  H      -3.042153     -1.155204     -4.774093
  H      -1.898888     -2.963414     -3.484369
  H      -6.468144      0.517853      5.787554
  H      -6.227671      0.673296      7.536337
  H      -4.751084     -1.644005      6.365504
  H      -5.753698     -1.554653      7.828383
  H      -7.816508     -1.540665      6.270382
  H      -6.874384     -3.060207      6.364244
  H     -10.488842     -0.266442      3.568286
  H      -8.873479     -1.500529     -0.593418
  H      -6.644937     -2.431443     -1.336540
  H      -4.873308     -2.832807      0.379864
  N      -5.024449      1.289402      3.487396
  H      -5.661466      0.961736      2.758307
97
Coordinates from ORCA-job orca E -6477.721484958730
  N      -4.587658      3.693945      5.142961
  Mo     -3.937502      1.827112      4.749840
  N      -4.504327      0.890743      6.387634
  C      -3.630488      1.008556      7.554980
  C      -3.039243      2.416181      7.630390
  N      -2.444627      2.772666      6.317558
  C      -2.406513      4.233312      6.087889
  C      -3.814022      4.750660      5.768450
  C      -1.090833      2.177278      6.130828
  C      -1.028418      1.619918      4.701428
  N      -2.225372      0.822701      4.480546
  H      -3.736946      5.620517      5.089923
  H      -4.308032      5.114517      6.692383
  H      -1.760144      4.399538      5.214612
  H      -1.959527      4.751700      6.955477
  H      -0.110200      1.023835      4.560130
  H      -0.985877      2.459128      3.986413
  H      -0.960527      1.357640      6.850534
  H      -0.309521      2.932531      6.321507
  H      -4.200578      0.818889      8.481078
  H      -2.815736      0.259629      7.517712
  H      -3.846453      3.131123      7.839021
  H      -2.285523      2.492498      8.434632
  C      -5.685403      4.170533      4.290428
  C      -6.947164      4.621558      5.043117
  C      -7.642159      3.417778      5.680321
  O      -7.833951      2.385314      4.677884
  C      -8.953612      2.385555      3.939227
  N     -10.134799      2.517304      4.527895
  C     -11.224251      2.389923      3.739165
  N     -11.267614      2.205503      2.431278
  C     -10.054111      2.108142      1.809738
  C      -9.982268      1.894612      0.414838
  C      -8.740819      1.754074     -0.173929
  C      -7.583142      1.863614      0.624024
  N      -7.602207      2.074322      1.937480
  C      -8.825243      2.180750      2.528895
  C      -2.041328     -0.613923      4.571646
  C      -1.459366     -1.269432      3.286255
  C      -2.495506     -2.141849      2.565177
  O      -2.361767     -2.140541      1.112502
  C      -2.899110     -1.107517      0.462078
  N      -3.423397     -0.094812      1.126117
  C      -4.051692      0.865634      0.411915
  N      -4.201569      0.936208     -0.895629
  C      -3.613975     -0.079299     -1.604790
  C      -3.689075     -0.097582     -3.016630
  C      -3.093387     -1.136315     -3.701003
  C      -2.429590     -2.149365     -2.974645
  N      -2.338178     -2.174898     -1.652159
  C      -2.918967     -1.154654     -0.977268
  C      -5.772408      0.229214      6.623001
  C      -5.681758     -1.307660      6.797791
  C      -6.813923     -2.045950      6.108841
  O      -6.568895     -2.057600      4.678696
  C      -7.507042     -1.628516      3.825294
  N      -8.643833     -1.096643      4.241189
  C      -9.561229     -0.781508      3.295737
  N      -9.492369     -1.005648      1.998223
  C      -8.298731     -1.500150      1.547991
  C      -8.080281     -1.699922      0.164850
  C      -6.860524     -2.198717     -0.252385
  C      -5.862941     -2.464953      0.706446
  N      -6.016053     -2.265512      2.011428
  C      -7.219731     -1.800647      2.425715
  H      -5.343514      4.970991      3.605496
  H      -5.996021      3.325515      3.675386
  H      -6.712190      5.351775      5.834553
  H      -7.626718      5.110450      4.327611
  H      -8.606909      3.666889      6.143123
  H      -6.987365      2.951645      6.428264
  H     -12.186500      2.470107      4.254375
  H     -10.911260      1.808437     -0.149189
  H      -8.642519      1.542919     -1.239273
  H      -6.594893      1.763840      0.165257
  H      -1.376102     -0.847112      5.426470
  H      -3.016255     -1.069266      4.795237
  H      -0.581975     -1.881392      3.542783
  H      -1.112652     -0.480225      2.606645
  H      -3.520989     -1.845018      2.820775
  H      -2.356875     -3.202473      2.809415
  H      -4.506420      1.658753      1.015866
  H      -4.213227      0.713287     -3.523895
  H      -3.126308     -1.185700     -4.789911
  H      -1.952646     -2.977277     -3.507147
  H      -6.448624      0.471416      5.793385
  H      -6.228667      0.649025      7.540910
  H      -4.721100     -1.671294      6.403908
  H      -5.720134     -1.574697      7.865432
  H      -7.791236     -1.589845      6.314291
  H      -6.838805     -3.102647      6.413890
  H     -10.450884     -0.249659      3.655318
  H      -8.873926     -1.438066     -0.535384
  H      -6.653286     -2.372168     -1.308962
  H      -4.886635     -2.843606      0.389537
  N      -5.016124      1.241599      3.488780
  H      -5.651631      0.913512      2.758919
97
Coordinates from ORCA-job orca E -6477.726281307767
  N      -4.592392      3.695658      5.129422
  Mo     -3.935962      1.819013      4.774767
  N      -4.504833      0.877038      6.409751
  C      -3.645154      0.995920      7.585678
  C      -3.064299      2.406901      7.671299
  N      -2.453261      2.771807      6.368930
  C      -2.425141      4.230601      6.133267
  C      -3.825487      4.741361      5.785249
  C      -1.096245      2.182843      6.187925
  C      -1.014465      1.653689      4.750776
  N      -2.198259      0.848689      4.498990
  H      -3.730581      5.618476      5.117371
  H      -4.341213      5.100977      6.699531
  H      -1.763207      4.395967      5.271033
  H      -1.994870      4.757788      7.004816
  H      -0.088544      1.068589      4.606991
  H      -0.965767      2.507047      4.051854
  H      -0.973042      1.353306      6.898105
  H      -0.320895      2.938732      6.403949
  H      -4.225693      0.799323      8.504818
  H      -2.825401      0.251414      7.558625
  H      -3.877647      3.118887      7.868639
  H      -2.322699      2.487284      8.487567
  C      -5.681511      4.208488      4.288712
  C      -6.939604      4.635027      5.061249
  C      -7.628217      3.414119      5.669805
  O      -7.809356      2.400403      4.643901
  C      -8.935278      2.400684      3.910033
  N     -10.112205      2.541626      4.504347
  C     -11.208871      2.416802      3.720036
  N     -11.261505      2.224699      2.412682
  C     -10.051711      2.117600      1.783197
  C      -9.988980      1.905285      0.386495
  C      -8.751102      1.760848     -0.207930
  C      -7.589111      1.849859      0.587495
  N      -7.599070      2.056069      1.901532
  C      -8.817564      2.182936      2.496696
  C      -1.995605     -0.589085      4.562755
  C      -1.414654     -1.229680      3.268420
  C      -2.447139     -2.112478      2.554127
  O      -2.323456     -2.123228      1.097135
  C      -2.884777     -1.106624      0.438498
  N      -3.409973     -0.089399      1.095309
  C      -4.055295      0.856252      0.374650
  N      -4.225875      0.904771     -0.934087
  C      -3.643844     -0.120240     -1.635397
  C      -3.743608     -0.164858     -3.046088
  C      -3.151771     -1.212342     -3.723304
  C      -2.467214     -2.207882     -2.990769
  N      -2.352262     -2.208701     -1.667866
  C      -2.929368     -1.179297     -0.999938
  C      -5.776630      0.209628      6.621236
  C      -5.678074     -1.325043      6.802346
  C      -6.801189     -2.068290      6.103501
  O      -6.545010     -2.075211      4.673949
  C      -7.488525     -1.642616      3.829416
  N      -8.621764     -1.115421      4.262706
  C      -9.550029     -0.785880      3.329350
  N      -9.490896     -0.987575      2.025662
  C      -8.303609     -1.486575      1.558661
  C      -8.100916     -1.673279      0.170249
  C      -6.884622     -2.164683     -0.266054
  C      -5.878171     -2.450471      0.680032
  N      -6.020089     -2.276778      1.990978
  C      -7.217022     -1.808073      2.423571
  H      -5.328574      5.024039      3.627610
  H      -6.004095      3.389524      3.639865
  H      -6.711777      5.345748      5.873195
  H      -7.623289      5.142023      4.361032
  H      -8.594962      3.649008      6.136373
  H      -6.974160      2.933797      6.409604
  H     -12.168835      2.500014      4.241678
  H     -10.922323      1.831904     -0.174028
  H      -8.657262      1.561060     -1.276528
  H      -6.604684      1.741181      0.120192
  H      -1.328459     -0.824501      5.416019
  H      -2.963226     -1.061892      4.786655
  H      -0.528353     -1.834516      3.514583
  H      -1.080528     -0.431261      2.592734
  H      -3.474370     -1.821973      2.809455
  H      -2.301472     -3.170961      2.805676
  H      -4.505209      1.656813      0.975160
  H      -4.283993      0.632992     -3.558800
  H      -3.203914     -1.282348     -4.811330
  H      -1.993853     -3.041995     -3.519245
  H      -6.436449      0.445265      5.776711
  H      -6.255752      0.635732      7.525994
  H      -4.709942     -1.682962      6.420188
  H      -5.722278     -1.593321      7.870612
  H      -7.782922     -1.615281      6.297288
  H      -6.827084     -3.126173      6.405740
  H     -10.445577     -0.273795      3.709158
  H      -8.905084     -1.405201     -0.517204
  H      -6.686122     -2.322102     -1.327829
  H      -4.906319     -2.826977      0.344514
  N      -4.994159      1.239220      3.503864
  H      -5.628268      0.924999      2.768957
97
Coordinates from ORCA-job orca E -6477.730139422554
  N      -4.590450      3.686537      5.102191
  Mo     -3.940133      1.800316      4.794801
  N      -4.507717      0.866098      6.433938
  C      -3.659364      0.988864      7.615205
  C      -3.081749      2.400107      7.698296
  N      -2.459618      2.759350      6.401273
  C      -2.435443      4.214312      6.153018
  C      -3.828698      4.722283      5.782783
  C      -1.103954      2.169059      6.226056
  C      -1.009364      1.658898      4.784003
  N      -2.187750      0.854584      4.511998
  H      -3.717369      5.604383      5.123688
  H      -4.362576      5.079673      6.687394
  H      -1.762148      4.374041      5.298639
  H      -2.017608      4.752679      7.023876
  H      -0.080721      1.078563      4.639140
  H      -0.953126      2.521087      4.096392
  H      -0.991079      1.332017      6.928852
  H      -0.328858      2.920145      6.460108
  H      -4.246289      0.793954      8.530806
  H      -2.838458      0.245575      7.598158
  H      -3.897174      3.113114      7.883049
  H      -2.348996      2.486462      8.522124
  C      -5.669066      4.225776      4.269980
  C      -6.924007      4.635426      5.056555
  C      -7.614162      3.403014      5.638825
  O      -7.794685      2.412439      4.590810
  C      -8.925864      2.421278      3.864860
  N     -10.097455      2.577954      4.463667
  C     -11.199640      2.464101      3.683864
  N     -11.260041      2.267850      2.378133
  C     -10.054563      2.145073      1.743086
  C     -10.000993      1.930243      0.346419
  C      -8.766966      1.770458     -0.251796
  C      -7.601384      1.839873      0.539940
  N      -7.602822      2.045483      1.853812
  C      -8.816908      2.195421      2.451583
  C      -1.982730     -0.583619      4.553065
  C      -1.415052     -1.205768      3.245288
  C      -2.455198     -2.081364      2.536533
  O      -2.336461     -2.092831      1.079356
  C      -2.907096     -1.079979      0.423792
  N      -3.424904     -0.060391      1.082829
  C      -4.075637      0.883855      0.364848
  N      -4.261160      0.926371     -0.942315
  C      -3.692119     -0.104204     -1.645660
  C      -3.812046     -0.157261     -3.054240
  C      -3.232724     -1.210896     -3.732933
  C      -2.540943     -2.203763     -3.003612
  N      -2.407349     -2.196498     -1.682466
  C      -2.971834     -1.160907     -1.013054
  C      -5.780758      0.195826      6.632149
  C      -5.673699     -1.334487      6.834093
  C      -6.789187     -2.089866      6.137537
  O      -6.521177     -2.106642      4.709254
  C      -7.456500     -1.674340      3.855197
  N      -8.586165     -1.131633      4.277953
  C      -9.500623     -0.788250      3.336011
  N      -9.427926     -0.980076      2.031706
  C      -8.245624     -1.501002      1.576718
  C      -8.030679     -1.683357      0.189985
  C      -6.817513     -2.192365     -0.234348
  C      -5.829819     -2.507007      0.722448
  N      -5.984721     -2.342362      2.032808
  C      -7.176167     -1.849690      2.452851
  H      -5.305940      5.052834      3.629404
  H      -5.997342      3.427113      3.595855
  H      -6.699830      5.327767      5.884834
  H      -7.608732      5.159788      4.369847
  H      -8.580281      3.632227      6.108647
  H      -6.962604      2.905130      6.369004
  H     -12.155846      2.558436      4.209613
  H     -10.937129      1.870508     -0.210378
  H      -8.677798      1.572110     -1.320946
  H      -6.621660      1.714626      0.067493
  H      -1.310859     -0.830342      5.398727
  H      -2.947428     -1.062761      4.780341
  H      -0.525202     -1.811851      3.473184
  H      -1.090144     -0.398066      2.575876
  H      -3.479985     -1.783479      2.794328
  H      -2.316977     -3.140641      2.787901
  H      -4.516479      1.688160      0.965501
  H      -4.357914      0.638260     -3.564184
  H      -3.300571     -1.288182     -4.819321
  H      -2.078009     -3.042302     -3.533478
  H      -6.425162      0.416860      5.772436
  H      -6.279910      0.633106      7.520540
  H      -4.701210     -1.691531      6.461726
  H      -5.719024     -1.591354      7.904942
  H      -7.773489     -1.638510      6.318955
  H      -6.813902     -3.145205      6.447917
  H     -10.395670     -0.272658      3.709941
  H      -8.822727     -1.397565     -0.503967
  H      -6.607247     -2.344994     -1.294300
  H      -4.863072     -2.901738      0.394917
  N      -4.993976      1.220405      3.512030
  H      -5.634703      0.920618      2.775834
97
Coordinates from ORCA-job orca E -6477.733492535990
  N      -4.576972      3.691187      5.084338
  Mo     -3.938851      1.798379      4.816602
  N      -4.512496      0.865292      6.452815
  C      -3.677767      0.983965      7.643124
  C      -3.099313      2.393856      7.731433
  N      -2.464237      2.751070      6.441358
  C      -2.438947      4.203997      6.188195
  C      -3.823913      4.713601      5.797392
  C      -1.110840      2.157655      6.272677
  C      -1.001082      1.672009      4.823657
  N      -2.176633      0.873316      4.526449
  H      -3.696226      5.604768      5.153416
  H      -4.377595      5.061932      6.693440
  H      -1.752935      4.361987      5.343754
  H      -2.034278      4.748043      7.061993
  H      -0.071219      1.093949      4.678621
  H      -0.934755      2.544883      4.150608
  H      -1.011935      1.308382      6.962640
  H      -0.334438      2.900188      6.530030
  H      -4.273048      0.788164      8.553092
  H      -2.857537      0.239846      7.633370
  H      -3.915694      3.108376      7.906133
  H      -2.376313      2.480786      8.564001
  C      -5.645334      4.255195      4.257964
  C      -6.900766      4.645327      5.054679
  C      -7.588130      3.401264      5.615756
  O      -7.764912      2.428439      4.552014
  C      -8.903155      2.435800      3.839628
  N     -10.067319      2.611104      4.446315
  C     -11.178075      2.500485      3.677375
  N     -11.251371      2.290595      2.374992
  C     -10.052326      2.149129      1.731076
  C     -10.012979      1.926083      0.335255
  C      -8.785507      1.751883     -0.272055
  C      -7.612670      1.806920      0.510548
  N      -7.601700      2.018428      1.823215
  C      -8.808468      2.191290      2.428525
  C      -1.971560     -0.565766      4.543578
  C      -1.415572     -1.170831      3.223379
  C      -2.459076     -2.044611      2.519712
  O      -2.342281     -2.061534      1.062849
  C      -2.921665     -1.056059      0.403983
  N      -3.431788     -0.029640      1.058766
  C      -4.085218      0.910312      0.337568
  N      -4.282193      0.940781     -0.968318
  C      -3.725557     -0.099445     -1.667109
  C      -3.861987     -0.167210     -3.073204
  C      -3.295053     -1.230961     -3.746656
  C      -2.599520     -2.218749     -3.014341
  N      -2.450484     -2.197595     -1.694948
  C      -3.002595     -1.151962     -1.030875
  C      -5.787667      0.191672      6.634057
  C      -5.676878     -1.336526      6.845044
  C      -6.787021     -2.100146      6.148201
  O      -6.515247     -2.121699      4.719566
  C      -7.446776     -1.695048      3.858024
  N      -8.578648     -1.149154      4.271016
  C      -9.485070     -0.806027      3.321108
  N      -9.399891     -0.993025      2.017212
  C      -8.217596     -1.522469      1.572849
  C      -7.993030     -1.707725      0.188020
  C      -6.779244     -2.223224     -0.225647
  C      -5.803628     -2.548551      0.740197
  N      -5.969818     -2.386431      2.049248
  C      -7.159569     -1.880809      2.458664
  H      -5.274246      5.097115      3.642314
  H      -5.972784      3.477911      3.558884
  H      -6.678267      5.322075      5.896019
  H      -7.589643      5.182207      4.381637
  H      -8.555179      3.620946      6.087553
  H      -6.935186      2.894982      6.338767
  H     -12.128131      2.609799      4.210731
  H     -10.954062      1.876547     -0.213866
  H      -8.705840      1.553286     -1.341828
  H      -6.638730      1.666805      0.030694
  H      -1.293466     -0.823783      5.380632
  H      -2.933130     -1.050165      4.774580
  H      -0.520881     -1.775667      3.435047
  H      -1.101953     -0.354592      2.559048
  H      -3.482208     -1.742216      2.777807
  H      -2.324788     -3.103295      2.775746
  H      -4.517812      1.722320      0.933089
  H      -4.410754      0.624642     -3.585506
  H      -3.375926     -1.320217     -4.831110
  H      -2.146756     -3.065242     -3.539945
  H      -6.416164      0.404522      5.760784
  H      -6.305467      0.632978      7.509486
  H      -4.702124     -1.692051      6.476814
  H      -5.722085     -1.588215      7.917018
  H      -7.773388     -1.651829      6.324614
  H      -6.808145     -3.154544      6.461324
  H     -10.385526     -0.296999      3.688944
  H      -8.778730     -1.419656     -0.511733
  H      -6.559274     -2.375404     -1.283584
  H      -4.837799     -2.951207      0.420498
  N      -4.981854      1.230573      3.522092
  H      -5.629166      0.953988      2.781619
97
Coordinates from ORCA-job orca E -6477.736449190224
  N      -4.558907      3.696176      5.067556
  Mo     -3.941164      1.797680      4.838591
  N      -4.522554      0.868389      6.472559
  C      -3.700145      0.982816      7.671913
  C      -3.115782      2.389833      7.762526
  N      -2.469834      2.740266      6.476842
  C      -2.438587      4.191642      6.218288
  C      -3.815610      4.705687      5.811047
  C      -1.120618      2.139529      6.314571
  C      -0.998380      1.675508      4.859696
  N      -2.175149      0.887179      4.540052
  H      -3.674150      5.606013      5.182732
  H      -4.386530      5.043562      6.700006
  H      -1.741850      4.346650      5.382251
  H      -2.044122      4.740152      7.094148
  H      -0.069818      1.095691      4.715173
  H      -0.921001      2.557083      4.199499
  H      -1.037648      1.277688      6.990884
  H      -0.340225      2.870406      6.593316
  H      -4.303389      0.789359      8.576935
  H      -2.882957      0.235431      7.669163
  H      -3.930987      3.108005      7.928032
  H      -2.400526      2.476609      8.601834
  C      -5.618908      4.278636      4.244044
  C      -6.876412      4.652583      5.045200
  C      -7.559970      3.397748      5.586599
  O      -7.733151      2.444004      4.506493
  C      -8.877932      2.447397      3.806815
  N     -10.035267      2.645183      4.419285
  C     -11.153487      2.539727      3.660679
  N     -11.238854      2.314897      2.361987
  C     -10.046170      2.150607      1.711197
  C     -10.020719      1.918330      0.316715
  C      -8.800448      1.725852     -0.299128
  C      -7.620862      1.766191      0.474236
  N      -7.597340      1.984941      1.785797
  C      -8.796647      2.182123      2.398651
  C      -1.976611     -0.553620      4.533052
  C      -1.435253     -1.142620      3.200087
  C      -2.487290     -2.008859      2.501700
  O      -2.371371     -2.030996      1.046182
  C      -2.953138     -1.027869      0.386387
  N      -3.451284      0.005011      1.040601
  C      -4.102183      0.946721      0.319935
  N      -4.308458      0.972261     -0.984443
  C      -3.768397     -0.077034     -1.682686
  C      -3.919541     -0.152064     -3.086654
  C      -3.369680     -1.225732     -3.758763
  C      -2.676833     -2.215574     -3.027110
  N      -2.514209     -2.187568     -1.709378
  C      -3.049335     -1.132318     -1.046785
  C      -5.798183      0.190214      6.640764
  C      -5.680166     -1.334902      6.864475
  C      -6.780870     -2.110165      6.166063
  O      -6.496025     -2.140153      4.740521
  C      -7.418534     -1.717972      3.868134
  N      -8.550783     -1.163525      4.268241
  C      -9.445271     -0.819065      3.307819
  N      -9.345966     -1.006313      2.005283
  C      -8.164409     -1.548426      1.574732
  C      -7.927611     -1.740587      0.192808
  C      -6.714920     -2.269691     -0.206326
  C      -5.754396     -2.605368      0.771246
  N      -5.933587     -2.439259      2.077931
  C      -7.120917     -1.916196      2.473058
  H      -5.242004      5.134924      3.652659
  H      -5.941985      3.518356      3.524566
  H      -6.654659      5.316607      5.896666
  H      -7.568758      5.198901      4.383366
  H      -8.528054      3.607450      6.060090
  H      -6.904343      2.884742      6.302396
  H     -12.097493      2.667837      4.200316
  H     -10.966357      1.879918     -0.225286
  H      -8.730897      1.524815     -1.369132
  H      -6.653010      1.608419     -0.011496
  H      -1.291640     -0.826242      5.359601
  H      -2.937227     -1.038604      4.767792
  H      -0.537874     -1.749468      3.394044
  H      -1.130975     -0.318913      2.540838
  H      -3.506465     -1.694462      2.760719
  H      -2.364136     -3.067709      2.762873
  H      -4.523737      1.765864      0.913096
  H      -4.466056      0.641587     -3.598451
  H      -3.462446     -1.321124     -4.841684
  H      -2.237779     -3.070147     -3.551132
  H      -6.411481      0.389921      5.753664
  H      -6.334735      0.635807      7.502287
  H      -4.702073     -1.687268      6.501642
  H      -5.727446     -1.579241      7.937889
  H      -7.770992     -1.665204      6.330932
  H      -6.798052     -3.162336      6.486079
  H     -10.349097     -0.309959      3.665994
  H      -8.703974     -1.449143     -0.515705
  H      -6.484668     -2.426727     -1.261327
  H      -4.790750     -3.022396      0.463564
  N      -4.977834      1.242796      3.533582
  H      -5.635503      0.993846      2.791040
97
Coordinates from ORCA-job orca E -6477.739019646399
  N      -4.533352      3.703894      5.052390
  Mo     -3.934697      1.802225      4.855346
  N      -4.526465      0.873572      6.484559
  C      -3.715345      0.981839      7.693080
  C      -3.126017      2.386508      7.789075
  N      -2.470702      2.734681      6.508032
  C      -2.435165      4.185714      6.248898
  C      -3.805860      4.701668      5.827858
  C      -1.123953      2.131039      6.351666
  C      -0.988189      1.690391      4.891543
  N      -2.163775      0.909613      4.549050
  H      -3.655791      5.613489      5.218349
  H      -4.394063      5.023036      6.711428
  H      -1.728588      4.341802      5.421562
  H      -2.051640      4.735953      7.128577
  H      -0.059757      1.110740      4.747835
  H      -0.903007      2.580637      4.244417
  H      -1.053880      1.255910      7.012194
  H      -0.342163      2.851738      6.652592
  H      -4.326469      0.788943      8.592635
  H      -2.901269      0.231280      7.695263
  H      -3.941179      3.106356      7.947819
  H      -2.417921      2.472255      8.634406
  C      -5.587783      4.298924      4.231166
  C      -6.850151      4.653309      5.034182
  C      -7.529345      3.389077      5.561287
  O      -7.700646      2.449159      4.470476
  C      -8.853716      2.444310      3.788095
  N     -10.003573      2.661669      4.408210
  C     -11.129706      2.557331      3.661924
  N     -11.228134      2.317720      2.366984
  C     -10.042094      2.134214      1.708291
  C     -10.030220      1.895869      0.314844
  C      -8.816828      1.690770     -0.310725
  C      -7.630259      1.718699      0.452684
  N      -7.594470      1.942457      1.763295
  C      -8.786685      2.158172      2.384094
  C      -1.962858     -0.531274      4.522627
  C      -1.424527     -1.101762      3.181154
  C      -2.470239     -1.976313      2.486132
  O      -2.344687     -2.007424      1.033191
  C      -2.935451     -1.014464      0.365759
  N      -3.438324      0.020954      1.013430
  C      -4.090148      0.956516      0.286300
  N      -4.293343      0.973643     -1.018495
  C      -3.751753     -0.079633     -1.709623
  C      -3.902548     -0.164517     -3.112831
  C      -3.351654     -1.242724     -3.777158
  C      -2.658565     -2.226690     -3.038529
  N      -2.495953     -2.189299     -1.720941
  C      -3.032012     -1.129839     -1.066185
  C      -5.801477      0.189505      6.641259
  C      -5.679088     -1.334558      6.863683
  C      -6.781551     -2.113396      6.170995
  O      -6.513209     -2.137573      4.742001
  C      -7.449660     -1.725857      3.878601
  N      -8.587046     -1.189680      4.289537
  C      -9.495022     -0.858735      3.337315
  N      -9.403522     -1.039775      2.034015
  C      -8.218515     -1.564168      1.592234
  C      -7.992260     -1.752456      0.207998
  C      -6.775726     -2.262214     -0.202894
  C      -5.802335     -2.586341      0.765517
  N      -5.973225     -2.427551      2.074269
  C      -7.163269     -1.919663      2.480873
  H      -5.209072      5.171759      3.666129
  H      -5.900595      3.553821      3.492164
  H      -6.629469      5.307209      5.893532
  H      -7.546305      5.205253      4.381325
  H      -8.498343      3.590728      6.035776
  H      -6.870874      2.872064      6.271461
  H     -12.067075      2.701906      4.208641
  H     -10.980266      1.866888     -0.219820
  H      -8.757985      1.491269     -1.381631
  H      -6.667703      1.548409     -0.038830
  H      -1.271102     -0.810438      5.341041
  H      -2.919296     -1.023620      4.759386
  H      -0.518230     -1.698801      3.363360
  H      -1.137104     -0.269120      2.525729
  H      -3.490526     -1.661687      2.738654
  H      -2.346621     -3.032416      2.758169
  H      -4.516509      1.778370      0.872240
  H      -4.449733      0.624849     -3.630270
  H      -3.444258     -1.345761     -4.859278
  H      -2.218866     -3.084931     -3.555686
  H      -6.404485      0.383907      5.745863
  H      -6.350122      0.632591      7.495973
  H      -4.703259     -1.683326      6.491220
  H      -5.716715     -1.580072      7.937022
  H      -7.772541     -1.675208      6.347490
  H      -6.787563     -3.166757      6.487006
  H     -10.405155     -0.370027      3.704405
  H      -8.779942     -1.475198     -0.493043
  H      -6.552359     -2.413113     -1.260163
  H      -4.835105     -2.987150      0.448787
  N      -4.963689      1.259534      3.539465
  H      -5.632134      1.040152      2.794812
97
Coordinates from ORCA-job orca E -6477.741345594607
  N      -4.508823      3.710239      5.041996
  Mo     -3.939370      1.801890      4.879148
  N      -4.542569      0.880007      6.507095
  C      -3.740312      0.985616      7.723161
  C      -3.139902      2.385848      7.818431
  N      -2.476487      2.723964      6.538846
  C      -2.430012      4.174434      6.275710
  C      -3.794221      4.696445      5.844074
  C      -1.134625      2.109873      6.387697
  C      -0.990208      1.686344      4.923718
  N      -2.169269      0.917779      4.562456
  H      -3.636070      5.617916      5.251251
  H      -4.395190      5.004009      6.723963
  H      -1.715665      4.326269      5.454368
  H      -2.051837      4.725799      7.157092
  H      -0.065057      1.101663      4.780331
  H      -0.894918      2.582736      4.286702
  H      -1.080065      1.223581      7.035008
  H      -0.347900      2.817464      6.707053
  H      -4.359300      0.798946      8.618495
  H      -2.932168      0.228784      7.732202
  H      -3.951408      3.111602      7.969758
  H      -2.436229      2.470475      8.667473
  C      -5.558352      4.315754      4.220778
  C      -6.827076      4.658630      5.019511
  C      -7.506187      3.388230      5.529651
  O      -7.671393      2.466024      4.423491
  C      -8.827532      2.456866      3.746160
  N      -9.973656      2.701999      4.363357
  C     -11.101948      2.603460      3.620269
  N     -11.205843      2.344473      2.329446
  C     -10.023322      2.131567      1.673056
  C     -10.016895      1.877862      0.282373
  C      -8.807642      1.648150     -0.342812
  C      -7.620260      1.662553      0.418875
  N      -7.579017      1.899894      1.727703
  C      -8.766756      2.144173      2.347132
  C      -1.976264     -0.525025      4.510676
  C      -1.456180     -1.079481      3.155373
  C      -2.513805     -1.945589      2.467630
  O      -2.396586     -1.978260      1.014602
  C      -2.985987     -0.980804      0.350959
  N      -3.468952      0.061648      1.003101
  C      -4.115419      1.005182      0.282272
  N      -4.331754      1.024325     -1.020658
  C      -3.814377     -0.038384     -1.716075
  C      -3.983087     -0.123606     -3.117297
  C      -3.456787     -1.211839     -3.786001
  C      -2.770563     -2.205077     -3.053765
  N      -2.591218     -2.167578     -1.737923
  C      -3.102697     -1.098309     -1.079050
  C      -5.815240      0.187753      6.652578
  C      -5.681492     -1.332820      6.890363
  C      -6.773283     -2.125770      6.196746
  O      -6.487232     -2.159579      4.772183
  C      -7.410470     -1.750215      3.893578
  N      -8.547932     -1.199784      4.285888
  C      -9.439551     -0.865990      3.318796
  N      -9.330774     -1.054516      2.017514
  C      -8.145561     -1.595374      1.595418
  C      -7.902338     -1.796788      0.215733
  C      -6.686375     -2.324519     -0.174743
  C      -5.730870     -2.654528      0.809452
  N      -5.918377     -2.484270      2.114861
  C      -7.107563     -1.957659      2.501264
  H      -5.175938      5.201909      3.679655
  H      -5.861517      3.583258      3.465570
  H      -6.608592      5.304185      5.885840
  H      -7.522328      5.216948      4.371278
  H      -8.477714      3.582494      6.001574
  H      -6.848652      2.865081      6.236155
  H     -12.036241      2.771569      4.165997
  H     -10.967828      1.859709     -0.251555
  H      -8.753288      1.441615     -1.412677
  H      -6.661222      1.471532     -0.071248
  H      -1.275658     -0.818246      5.316583
  H      -2.932033     -1.016424      4.752128
  H      -0.545956     -1.677203      3.315752
  H      -1.182179     -0.238533      2.505107
  H      -3.528346     -1.617642      2.725930
  H      -2.401492     -3.002352      2.743055
  H      -4.523043      1.834533      0.871210
  H      -4.524359      0.673116     -3.629962
  H      -3.564100     -1.315363     -4.866894
  H      -2.350620     -3.071601     -3.573997
  H      -6.403775      0.366138      5.744153
  H      -6.382294      0.634101      7.493421
  H      -4.701752     -1.676808      6.523220
  H      -5.721395     -1.569455      7.965665
  H      -7.769063     -1.692649      6.359274
  H      -6.774365     -3.176199      6.522872
  H     -10.351622     -0.368271      3.670770
  H      -8.677870     -1.518368     -0.498495
  H      -6.450805     -2.486576     -1.227895
  H      -4.765675     -3.073532      0.509560
  N      -4.966702      1.269191      3.558015
  H      -5.649182      1.080137      2.815988
97
Coordinates from ORCA-job orca E -6477.743436650539
  N      -4.480517      3.722408      5.032256
  Mo     -3.937116      1.807802      4.894134
  N      -4.554645      0.888433      6.517643
  C      -3.761031      0.988845      7.740692
  C      -3.151035      2.384525      7.840016
  N      -2.479671      2.718946      6.563705
  C      -2.423809      4.169860      6.303018
  C      -3.782802      4.696361      5.863048
  C      -1.141129      2.097784      6.417616
  C      -0.986066      1.692769      4.950330
  N      -2.165879      0.933714      4.568956
  H      -3.620358      5.629902      5.290700
  H      -4.396415      4.984177      6.740881
  H      -1.702314      4.321274      5.488030
  H      -2.051302      4.718295      7.188514
  H      -0.063138      1.104751      4.808052
  H      -0.881804      2.595441      4.323908
  H      -1.100306      1.200714      7.051059
  H      -0.352075      2.793573      6.756684
  H      -4.388413      0.805927      8.630842
  H      -2.958824      0.225946      7.754619
  H      -3.959361      3.114723      7.986851
  H      -2.451640      2.465287      8.692699
  C      -5.527740      4.335070      4.213384
  C      -6.802591      4.664726      5.008751
  C      -7.483769      3.391990      5.509998
  O      -7.650976      2.479168      4.396898
  C      -8.812291      2.462349      3.729779
  N      -9.953806      2.732200      4.345276
  C     -11.084314      2.634955      3.605909
  N     -11.193516      2.356373      2.319514
  C     -10.014551      2.117821      1.665173
  C     -10.011928      1.850244      0.277266
  C      -8.805456      1.600831     -0.346384
  C      -7.618016      1.605469      0.414430
  N      -7.572438      1.855673      1.721341
  C      -8.757385      2.122966      2.337385
  C      -1.975359     -0.509478      4.498075
  C      -1.462680     -1.046128      3.133690
  C      -2.520836     -1.915975      2.453050
  O      -2.400890     -1.958713      1.001305
  C      -2.990999     -0.963460      0.333687
  N      -3.467205      0.084132      0.983267
  C      -4.106936      1.029893      0.260377
  N      -4.322472      1.047323     -1.042905
  C      -3.814912     -0.022321     -1.734985
  C      -3.985991     -0.111274     -3.135619
  C      -3.470558     -1.207117     -3.800869
  C      -2.793096     -2.203860     -3.065818
  N      -2.611466     -2.163081     -1.750215
  C      -3.112118     -1.086496     -1.094865
  C      -5.823533      0.186439      6.649730
  C      -5.679332     -1.331954      6.891672
  C      -6.768190     -2.132580      6.202079
  O      -6.485035     -2.166469      4.777466
  C      -7.413672     -1.763912      3.901152
  N      -8.551884     -1.218582      4.297570
  C      -9.449829     -0.893084      3.333742
  N      -9.346886     -1.086183      2.032707
  C      -8.161084     -1.622593      1.606615
  C      -7.924711     -1.830864      0.226900
  C      -6.707137     -2.352168     -0.167918
  C      -5.743699     -2.669853      0.812167
  N      -5.925791     -2.495695      2.118100
  C      -7.116237     -1.974706      2.508326
  H      -5.143962      5.235635      3.697740
  H      -5.818340      3.615363      3.440997
  H      -6.586515      5.304508      5.879960
  H      -7.496081      5.227410      4.362680
  H      -8.455259      3.586502      5.981422
  H      -6.828550      2.862087      6.213627
  H     -12.015469      2.824027      4.150062
  H     -10.962906      1.840173     -0.256689
  H      -8.754201      1.388883     -1.415355
  H      -6.662173      1.397970     -0.074129
  H      -1.270120     -0.811200      5.296437
  H      -2.929627     -1.003738      4.739888
  H      -0.544290     -1.635173      3.278162
  H      -1.207151     -0.196435      2.487469
  H      -3.533948     -1.581335      2.708201
  H      -2.413336     -2.970469      2.738817
  H      -4.510388      1.862784      0.847089
  H      -4.520506      0.688341     -3.650717
  H      -3.580179     -1.313557     -4.881190
  H      -2.382197     -3.076442     -3.582997
  H      -6.399939      0.356645      5.732008
  H      -6.405587      0.630040      7.481591
  H      -4.699355     -1.670645      6.520182
  H      -5.713396     -1.566196      7.967581
  H      -7.766694     -1.706412      6.366818
  H      -6.760449     -3.182418      6.529921
  H     -10.363049     -0.400295      3.688495
  H      -8.706932     -1.564744     -0.484520
  H      -6.476829     -2.518091     -1.221584
  H      -4.777155     -3.083062      0.508902
  N      -4.961898      1.284271      3.566088
  H      -5.656378      1.123795      2.826134
97
Coordinates from ORCA-job orca E -6477.745320422939
  N      -4.448849      3.741151      5.033112
  Mo     -3.931382      1.818785      4.913085
  N      -4.566887      0.899607      6.529511
  C      -3.782053      0.992586      7.759448
  C      -3.162128      2.382975      7.866379
  N      -2.481963      2.717474      6.594612
  C      -2.416263      4.169844      6.341307
  C      -3.770328      4.701104      5.894188
  C      -1.146221      2.089005      6.453444
  C      -0.979156      1.703043      4.983132
  N      -2.158821      0.953299      4.580083
  H      -3.605566      5.648119      5.345159
  H      -4.396373      4.965467      6.770693
  H      -1.687728      4.322797      5.532951
  H      -2.049127      4.711823      7.232887
  H      -0.058325      1.111637      4.842175
  H      -0.865224      2.612244      4.368112
  H      -1.119611      1.181428      7.072655
  H      -0.355785      2.772734      6.813516
  H      -4.418768      0.812589      8.643625
  H      -2.986580      0.222795      7.777592
  H      -3.966579      3.117890      8.010895
  H      -2.466909      2.456714      8.722944
  C      -5.494560      4.359816      4.216391
  C      -6.779388      4.671427      5.003575
  C      -7.460535      3.393944      5.489911
  O      -7.619062      2.490764      4.368005
  C      -8.782230      2.466418      3.704631
  N      -9.920237      2.760952      4.315218
  C     -11.051523      2.664587      3.576788
  N     -11.163478      2.366103      2.295042
  C      -9.987193      2.100417      1.645750
  C      -9.986109      1.815895      0.261269
  C      -8.781696      1.542872     -0.357168
  C      -7.596293      1.537125      0.405799
  N      -7.548379      1.803612      1.709994
  C      -8.730770      2.097956      2.319350
  C      -1.970232     -0.489978      4.486751
  C      -1.470317     -1.007293      3.110751
  C      -2.531470     -1.880921      2.440724
  O      -2.419800     -1.932451      0.988544
  C      -3.010892     -0.938115      0.318429
  N      -3.473741      0.118163      0.964497
  C      -4.107934      1.065782      0.239445
  N      -4.329650      1.077824     -1.063393
  C      -3.839514     -0.002918     -1.750757
  C      -4.021089     -0.100044     -3.149534
  C      -3.524064     -1.207461     -3.810238
  C      -2.854503     -2.207287     -3.072483
  N      -2.662839     -2.159067     -1.758263
  C      -3.145243     -1.071093     -1.107499
  C      -5.831236      0.185829      6.644200
  C      -5.677048     -1.330766      6.889286
  C      -6.763773     -2.139309      6.204338
  O      -6.484829     -2.175263      4.778903
  C      -7.418034     -1.780821      3.902430
  N      -8.558282     -1.239296      4.298586
  C      -9.460273     -0.923652      3.334913
  N      -9.359764     -1.124610      2.034680
  C      -8.171781     -1.656850      1.608942
  C      -7.937755     -1.873830      0.230151
  C      -6.716648     -2.387429     -0.164754
  C      -5.747674     -2.689963      0.814287
  N      -5.928331     -2.510282      2.120048
  C      -7.121928     -1.996407      2.510032
  H      -5.110642      5.275804      3.728466
  H      -5.768553      3.654693      3.424791
  H      -6.571958      5.304739      5.881783
  H      -7.469495      5.237377      4.356820
  H      -8.435681      3.584052      5.955600
  H      -6.810332      2.858280      6.193985
  H     -11.980722      2.875075      4.116541
  H     -10.935989      1.813871     -0.274802
  H      -8.731684      1.322095     -1.424387
  H      -6.643329      1.309184     -0.078845
  H      -1.259313     -0.801191      5.276087
  H      -2.922755     -0.987156      4.729692
  H      -0.542908     -1.586911      3.234132
  H      -1.237921     -0.147517      2.469456
  H      -3.542190     -1.541982      2.698818
  H      -2.425059     -2.933415      2.734359
  H      -4.499344      1.906428      0.823615
  H      -4.549180      0.702333     -3.667033
  H      -3.642556     -1.320375     -4.889013
  H      -2.458761     -3.089044     -3.586033
  H      -6.394291      0.350400      5.717275
  H      -6.429157      0.624826      7.467248
  H      -4.696821     -1.664582      6.514030
  H      -5.705342     -1.562236      7.965979
  H      -7.764494     -1.719760      6.371818
  H      -6.748013     -3.188356      6.534699
  H     -10.375050     -0.433450      3.688724
  H      -8.724704     -1.621763     -0.481066
  H      -6.488316     -2.558648     -1.218050
  H      -4.778642     -3.096836      0.510658
  N      -4.952448      1.304342      3.578794
  H      -5.657455      1.170987      2.841324
97
Coordinates from ORCA-job orca E -6477.746983925228
  N      -4.423348      3.765405      5.032069
  Mo     -3.932351      1.834473      4.922422
  N      -4.585781      0.912967      6.530142
  C      -3.809440      0.996307      7.766371
  C      -3.178949      2.380483      7.883335
  N      -2.490223      2.717232      6.616786
  C      -2.413227      4.171259      6.374292
  C      -3.762494      4.709009      5.922805
  C      -1.158262      2.079932      6.479858
  C      -0.979163      1.713466      5.007009
  N      -2.159048      0.974780      4.582211
  H      -3.596509      5.669850      5.398813
  H      -4.399515      4.948203      6.798657
  H      -1.678708      4.326359      5.571825
  H      -2.049834      4.704136      7.272659
  H      -0.061109      1.117618      4.867688
  H      -0.853744      2.628913      4.403753
  H      -1.147573      1.162128      7.084342
  H      -0.366049      2.750095      6.861084
  H      -4.455308      0.818611      8.644490
  H      -3.021430      0.219098      7.787743
  H      -3.978336      3.120740      8.028288
  H      -2.487238      2.444074      8.743380
  C      -5.470329      4.391323      4.222770
  C      -6.759310      4.686098      5.009560
  C      -7.439175      3.406156      5.488003
  O      -7.600413      2.509450      4.361506
  C      -8.767444      2.476452      3.705713
  N      -9.902283      2.791108      4.312068
  C     -11.034129      2.693234      3.574355
  N     -11.147886      2.376668      2.297206
  C      -9.973829      2.089161      1.652669
  C      -9.973268      1.790012      0.271470
  C      -8.769706      1.499403     -0.341352
  C      -7.586836      1.487144      0.424194
  N      -7.537082      1.767415      1.725946
  C      -8.718526      2.082303      2.327997
  C      -1.975211     -0.468792      4.469671
  C      -1.484332     -0.970317      3.085299
  C      -2.545620     -1.851992      2.428069
  O      -2.432411     -1.923028      0.977450
  C      -3.016892     -0.930556      0.298714
  N      -3.468055      0.135486      0.937091
  C      -4.088998      1.085520      0.204790
  N      -4.307218      1.091824     -1.098940
  C      -3.832552     -0.001413     -1.777468
  C      -4.015445     -0.107376     -3.175370
  C      -3.535955     -1.228232     -3.826689
  C      -2.882532     -2.232228     -3.080427
  N      -2.689635     -2.175918     -1.766660
  C      -3.154846     -1.074839     -1.125197
  C      -5.843130      0.184444      6.627555
  C      -5.672352     -1.328828      6.877078
  C      -6.753242     -2.148561      6.196906
  O      -6.474718     -2.187052      4.772004
  C      -7.412947     -1.797926      3.898276
  N      -8.551861     -1.258410      4.299811
  C      -9.460245     -0.947967      3.340887
  N      -9.367886     -1.154678      2.040941
  C      -8.180852     -1.684748      1.609800
  C      -7.955459     -1.908465      0.230824
  C      -6.733548     -2.416590     -0.169936
  C      -5.755667     -2.707626      0.803505
  N      -5.929065     -2.523895      2.109862
  C      -7.123108     -2.015617      2.505154
  H      -5.088250      5.322097      3.761678
  H      -5.731447      3.702555      3.412407
  H      -6.556152      5.313702      5.892934
  H      -7.448378      5.255465      4.364738
  H      -8.413198      3.596416      5.955611
  H      -6.790447      2.863407      6.188190
  H     -11.961881      2.920293      4.109783
  H     -10.921685      1.793314     -0.267046
  H      -8.718962      1.271771     -1.407139
  H      -6.636873      1.244911     -0.057476
  H      -1.262633     -0.790023      5.252990
  H      -2.927932     -0.966494      4.711476
  H      -0.548109     -1.538693      3.192023
  H      -1.274511     -0.103044      2.446599
  H      -3.555437     -1.505904      2.680541
  H      -2.442873     -2.900455      2.737043
  H      -4.473020      1.933064      0.783805
  H      -4.531104      0.698604     -3.699678
  H      -3.656323     -1.348416     -4.904432
  H      -2.501387     -3.124589     -3.586588
  H      -6.393701      0.341340      5.691913
  H      -6.457969      0.617079      7.441557
  H      -4.690171     -1.653912      6.499172
  H      -5.694875     -1.557282      7.954474
  H      -7.757281     -1.736608      6.363750
  H      -6.728797     -3.196099      6.531474
  H     -10.374310     -0.460097      3.698991
  H      -8.749799     -1.667157     -0.476062
  H      -6.511819     -2.592241     -1.223887
  H      -4.786314     -3.110359      0.495120
  N      -4.951153      1.331413      3.580642
  H      -5.665400      1.223416      2.844810
97
Coordinates from ORCA-job orca E -6477.748471446845
  N      -4.395161      3.787656      5.036955
  Mo     -3.925323      1.848771      4.938180
  N      -4.598448      0.925979      6.536361
  C      -3.833453      1.000665      7.780434
  C      -3.194796      2.379552      7.908094
  N      -2.495984      2.719926      6.647855
  C      -2.410948      4.175524      6.416256
  C      -3.756092      4.716235      5.957755
  C      -1.166272      2.075899      6.517706
  C      -0.971755      1.727527      5.042876
  N      -2.149233      0.997378      4.595134
  H      -3.590850      5.690568      5.459089
  H      -4.406683      4.928762      6.830483
  H      -1.669719      4.334253      5.620715
  H      -2.054133      4.700478      7.321722
  H      -0.054870      1.129275      4.906735
  H      -0.835780      2.649104      4.451458
  H      -1.170891      1.148848      7.107995
  H      -0.374543      2.734249      6.920212
  H      -4.489814      0.825421      8.651388
  H      -3.052356      0.216808      7.807525
  H      -3.990212      3.124074      8.052830
  H      -2.508101      2.433671      8.772717
  C      -5.443215      4.418315      4.232647
  C      -6.741300      4.691177      5.012925
  C      -7.416398      3.405068      5.477189
  O      -7.567390      2.518274      4.342221
  C      -8.734521      2.481811      3.686862
  N      -9.867461      2.814652      4.287076
  C     -10.998546      2.718193      3.547587
  N     -11.111831      2.386736      2.274396
  C      -9.939134      2.078738      1.636218
  C      -9.937913      1.763996      0.258566
  C      -8.735105      1.453457     -0.346888
  C      -7.555330      1.436710      0.422380
  N      -7.505618      1.732773      1.720965
  C      -8.685924      2.067298      2.315263
  C      -1.967686     -0.445135      4.459285
  C      -1.493798     -0.926236      3.062235
  C      -2.557183     -1.815532      2.420175
  O      -2.456282     -1.899004      0.969159
  C      -3.038635     -0.908515      0.284640
  N      -3.474006      0.169851      0.914060
  C      -4.087132      1.119487      0.174371
  N      -4.311369      1.114776     -1.128459
  C      -3.857689      0.006425     -1.796619
  C      -4.052627     -0.114207     -3.191684
  C      -3.595819     -1.250813     -3.832192
  C      -2.952699     -2.255455     -3.078004
  N      -2.748212     -2.185365     -1.766616
  C      -3.190997     -1.068787     -1.135823
  C      -5.847714      0.180599      6.613052
  C      -5.662146     -1.330009      6.864101
  C      -6.740826     -2.158982      6.191160
  O      -6.470218     -2.198057      4.764493
  C      -7.414271     -1.814758      3.893124
  N      -8.554354     -1.279325      4.297104
  C      -9.468241     -0.977236      3.340651
  N      -9.380416     -1.189518      2.041263
  C      -8.192234     -1.714899      1.607560
  C      -7.971433     -1.944262      0.228718
  C      -6.747685     -2.445879     -0.174885
  C      -5.763305     -2.724803      0.795274
  N      -5.932443     -2.536652      2.101747
  C      -7.128309     -2.035072      2.499800
  H      -5.064923      5.363590      3.798137
  H      -5.687244      3.745807      3.403114
  H      -6.549118      5.313370      5.902584
  H      -7.429733      5.261066      4.367816
  H      -8.394033      3.588437      5.940124
  H      -6.770484      2.858441      6.177117
  H     -11.925583      2.960434      4.077525
  H     -10.884476      1.771316     -0.283059
  H      -8.683041      1.214403     -1.409990
  H      -6.607606      1.176394     -0.053986
  H      -1.249215     -0.777971      5.231982
  H      -2.919038     -0.944937      4.702665
  H      -0.547383     -1.481555      3.144245
  H      -1.313447     -0.048946      2.428745
  H      -3.565382     -1.467743      2.676580
  H      -2.451322     -2.860920      2.738551
  H      -4.454757      1.979284      0.746043
  H      -4.560002      0.692846     -3.722347
  H      -3.726515     -1.382919     -4.907311
  H      -2.590245     -3.160314     -3.575635
  H      -6.384561      0.332500      5.668692
  H      -6.480483      0.604296      7.418039
  H      -4.679701     -1.647714      6.480642
  H      -5.675974     -1.556098      7.942122
  H      -7.746679     -1.754051      6.363513
  H      -6.707215     -3.205774      6.527233
  H     -10.383453     -0.493690      3.700515
  H      -8.770862     -1.713251     -0.475722
  H      -6.529521     -2.625542     -1.228904
  H      -4.792727     -3.122085      0.484303
  N      -4.938097      1.351586      3.590262
  H      -5.658173      1.260037      2.855377
97
Coordinates from ORCA-job orca E -6477.749821130137
  N      -4.370585      3.809396      5.036600
  Mo     -3.922712      1.862936      4.947865
  N      -4.615306      0.940944      6.537313
  C      -3.862468      1.006777      7.789393
  C      -3.213936      2.379512      7.926882
  N      -2.504894      2.721099      6.672655
  C      -2.409778      4.177553      6.449751
  C      -3.750002      4.723092      5.984187
  C      -1.178905      2.067675      6.550114
  C      -0.969394      1.734902      5.073973
  N      -2.145617      1.015866      4.604212
  H      -3.584322      5.708782      5.508630
  H      -4.413128      4.912313      6.852745
  H      -1.662284      4.337438      5.660329
  H      -2.058255      4.695754      7.361018
  H      -0.054750      1.132464      4.941888
  H      -0.820804      2.661632      4.493772
  H      -1.200641      1.132560      7.127126
  H      -0.386581      2.713156      6.971963
  H      -4.529665      0.835783      8.653079
  H      -3.089459      0.215287      7.823451
  H      -4.004021      3.129601      8.071700
  H      -2.532015      2.423447      8.795790
  C      -5.420963      4.445514      4.239611
  C      -6.723211      4.702165      5.018576
  C      -7.394249      3.412699      5.476609
  O      -7.547121      2.531888      4.337702
  C      -8.715993      2.492450      3.685455
  N      -9.846675      2.842808      4.279843
  C     -10.977347      2.745924      3.539418
  N     -11.091055      2.398576      2.270674
  C      -9.920172      2.070975      1.638604
  C      -9.918895      1.739756      0.264969
  C      -8.716973      1.411070     -0.333410
  C      -7.540010      1.391306      0.439337
  N      -7.489880      1.703621      1.734274
  C      -8.668834      2.057086      2.320764
  C      -1.971415     -0.425658      4.445918
  C      -1.513577     -0.887420      3.037365
  C      -2.579073     -1.783059      2.409107
  O      -2.481130     -1.884478      0.959472
  C      -3.053741     -0.895458      0.265002
  N      -3.476109      0.194642      0.883261
  C      -4.072814      1.146096      0.132625
  N      -4.292588      1.132712     -1.170804
  C      -3.856335      0.010028     -1.826722
  C      -4.052141     -0.122477     -3.220552
  C      -3.615324     -1.274291     -3.847923
  C      -2.990932     -2.281772     -3.081955
  N      -2.785588     -2.200533     -1.771371
  C      -3.208862     -1.069182     -1.153455
  C      -5.855307      0.178020      6.595097
  C      -5.650462     -1.328631      6.849682
  C      -6.723800     -2.170088      6.184176
  O      -6.457585     -2.210613      4.757023
  C      -7.406771     -1.830827      3.889475
  N      -8.545641     -1.297347      4.299061
  C      -9.466023     -1.000239      3.347520
  N      -9.385607     -1.216457      2.048259
  C      -8.198565     -1.739769      1.608850
  C      -7.986448     -1.975350      0.229714
  C      -6.763094     -2.473622     -0.179769
  C      -5.770419     -2.742787      0.784713
  N      -5.931952     -2.550191      2.091556
  C      -7.127604     -2.052613      2.495328
  H      -5.046427      5.402310      3.827244
  H      -5.653428      3.788088      3.394491
  H      -6.536729      5.321752      5.911289
  H      -7.412862      5.272028      4.374671
  H      -8.370933      3.594098      5.942179
  H      -6.747173      2.862475      6.172806
  H     -11.903144      3.003601      4.064145
  H     -10.863770      1.750182     -0.279437
  H      -8.663118      1.161068     -1.393900
  H      -6.594462      1.116199     -0.032147
  H      -1.249626     -0.773477      5.208472
  H      -2.923676     -0.924149      4.689211
  H      -0.558730     -1.430854      3.096688
  H      -1.359553     -0.001597      2.409131
  H      -3.586025     -1.428824      2.662361
  H      -2.475616     -2.824513      2.740930
  H      -4.431983      2.014848      0.695725
  H      -4.545087      0.687313     -3.760519
  H      -3.747800     -1.416271     -4.921546
  H      -2.645067     -3.198742     -3.569119
  H      -6.379416      0.322356      5.642464
  H      -6.506279      0.592349      7.390474
  H      -4.666723     -1.636139      6.461177
  H      -5.655425     -1.551596      7.928410
  H      -7.732541     -1.773212      6.358838
  H      -6.679946     -3.215397      6.523429
  H     -10.381065     -0.520061      3.712265
  H      -8.792498     -1.752620     -0.469900
  H      -6.551298     -2.657716     -1.234327
  H      -4.799749     -3.136290      0.469006
  N      -4.930428      1.371439      3.593865
  H      -5.653445      1.289670      2.858649
97
Coordinates from ORCA-job orca E -6477.751067402053
  N      -4.342308      3.828715      5.037393
  Mo     -3.915317      1.875505      4.961651
  N      -4.629600      0.958088      6.543029
  C      -3.891241      1.015683      7.804227
  C      -3.231614      2.381719      7.950566
  N      -2.511059      2.722117      6.702552
  C      -2.405707      4.178819      6.485166
  C      -3.740128      4.729024      6.009701
  C      -1.189076      2.058455      6.589786
  C      -0.963158      1.738119      5.113221
  N      -2.137769      1.031295      4.621081
  H      -3.572838      5.723941      5.554527
  H      -4.416601      4.898509      6.871943
  H      -1.651244      4.337882      5.702227
  H      -2.060329      4.692676      7.401132
  H      -0.051029      1.130743      4.986931
  H      -0.800627      2.669176      4.543719
  H      -1.228357      1.116816      7.155113
  H      -0.396490      2.691742      7.029294
  H      -4.570747      0.851250      8.659694
  H      -3.127623      0.215602      7.847816
  H      -4.015737      3.138219      8.094264
  H      -2.555293      2.415931      8.824233
  C      -5.393677      4.469166      4.245111
  C      -6.702492      4.709720      5.018338
  C      -7.368288      3.415330      5.468654
  O      -7.517871      2.539520      4.325978
  C      -8.686887      2.497500      3.673971
  N      -9.815523      2.865582      4.261525
  C     -10.945612      2.768466      3.520016
  N     -11.059787      2.404184      2.256240
  C      -9.890793      2.056532      1.631045
  C      -9.890109      1.706488      0.262199
  C      -8.689876      1.358139     -0.328955
  C      -7.515171      1.337358      0.446778
  N      -7.464280      1.668232      1.737103
  C      -8.641101      2.041328      2.316180
  C      -1.973135     -0.408122      4.435693
  C      -1.536151     -0.846102      3.013158
  C      -2.606772     -1.742907      2.396721
  O      -2.514706     -1.858492      0.948009
  C      -3.078191     -0.870967      0.244305
  N      -3.489623      0.229988      0.851119
  C      -4.071279      1.182203      0.089191
  N      -4.285229      1.160179     -1.214955
  C      -3.864539      0.024221     -1.858331
  C      -4.059672     -0.119866     -3.251070
  C      -3.640857     -1.285552     -3.865176
  C      -3.034551     -2.294814     -3.087191
  N      -2.829593     -2.202570     -1.777260
  C      -3.235364     -1.057762     -1.172315
  C      -5.860601      0.178551      6.581066
  C      -5.638217     -1.324401      6.837849
  C      -6.708118     -2.177789      6.181996
  O      -6.450314     -2.220569      4.753448
  C      -7.406258     -1.846795      3.890429
  N      -8.545009     -1.317211      4.305480
  C      -9.473142     -1.028891      3.358796
  N      -9.400321     -1.250716      2.059995
  C      -8.213510     -1.769945      1.614968
  C      -8.009883     -2.012532      0.235698
  C      -6.785934     -2.504586     -0.179746
  C      -5.783888     -2.759955      0.778831
  N      -5.937950     -2.562361      2.085878
  C      -7.134577     -2.071595      2.495580
  H      -5.022510      5.435652      3.852465
  H      -5.613852      3.825246      3.386163
  H      -6.524958      5.328074      5.913729
  H      -7.392982      5.277554      4.373466
  H      -8.345855      3.592022      5.934258
  H      -6.719913      2.864149      6.163071
  H     -11.869988      3.041864      4.039270
  H     -10.833628      1.718748     -0.284450
  H      -8.635136      1.093630     -1.385842
  H      -6.571973      1.045278     -0.018779
  H      -1.246583     -0.774956      5.184297
  H      -2.926521     -0.904521      4.679453
  H      -0.574549     -1.379678      3.045464
  H      -1.407587      0.049819      2.393768
  H      -3.611240     -1.381011      2.649615
  H      -2.507288     -2.781489      2.738634
  H      -4.421647      2.060554      0.642750
  H      -4.538655      0.691911     -3.800531
  H      -3.773953     -1.437147     -4.937410
  H      -2.703562     -3.222826     -3.563705
  H      -6.371844      0.316895      5.620639
  H      -6.529256      0.582855      7.366911
  H      -4.654524     -1.622705      6.442069
  H      -5.632136     -1.544207      7.917213
  H      -7.719153     -1.788949      6.361795
  H      -6.653083     -3.221587      6.523987
  H     -10.388586     -0.553177      3.727964
  H      -8.822957     -1.800114     -0.458925
  H      -6.580231     -2.693431     -1.234687
  H      -4.811644     -3.145537      0.458183
  N      -4.916466      1.385825      3.602646
  H      -5.638822      1.303802      2.865446
97
Coordinates from ORCA-job orca E -6477.752225063134
  N      -4.315582      3.844572      5.034602
  Mo     -3.908949      1.885835      4.973894
  N      -4.644591      0.976232      6.549014
  C      -3.920767      1.027093      7.819031
  C      -3.248784      2.386053      7.971982
  N      -2.517255      2.722093      6.729271
  C      -2.400844      4.178236      6.513064
  C      -3.728721      4.733718      6.026978
  C      -1.199903      2.047529      6.626808
  C      -0.958512      1.735551      5.150779
  N      -2.132157      1.042240      4.638191
  H      -3.558291      5.735102      5.587609
  H      -4.417123      4.889208      6.882385
  H      -1.639840      4.333366      5.735680
  H      -2.060460      4.690503      7.431722
  H      -0.049757      1.121808      5.031505
  H      -0.781070      2.669500      4.590342
  H      -1.255806      1.101421      7.183223
  H      -0.406650      2.669809      7.080563
  H      -4.612597      0.871340      8.666338
  H      -3.167470      0.217858      7.873272
  H      -4.026232      3.149746      8.114002
  H      -2.577569      2.411562      8.849817
  C      -5.368328      4.488638      4.247027
  C      -6.681495      4.718603      5.016560
  C      -7.343643      3.422085      5.465051
  O      -7.494105      2.547626      4.322171
  C      -8.662967      2.503656      3.670016
  N      -9.789751      2.890731      4.249028
  C     -10.918736      2.792196      3.505883
  N     -11.032854      2.409022      2.247708
  C      -9.865488      2.040214      1.631318
  C      -9.864316      1.669040      0.268112
  C      -8.665648      1.299784     -0.313989
  C      -7.493970      1.278679      0.466106
  N      -7.443262      1.630290      1.750784
  C      -8.618031      2.024502      2.320418
  C      -1.978955     -0.394367      4.424609
  C      -1.563525     -0.807469      2.988352
  C      -2.640218     -1.702392      2.381441
  O      -2.549585     -1.832585      0.934119
  C      -3.100536     -0.846399      0.219111
  N      -3.504654      0.264241      0.813418
  C      -4.067151      1.217780      0.038486
  N      -4.267260      1.189174     -1.267598
  C      -3.857320      0.041699     -1.897682
  C      -4.041787     -0.111078     -3.290900
  C      -3.636030     -1.288547     -3.891304
  C      -3.052868     -2.300514     -3.099322
  N      -2.857735     -2.200068     -1.788477
  C      -3.250920     -1.043847     -1.196885
  C      -5.866272      0.180411      6.569221
  C      -5.625706     -1.318791      6.827144
  C      -6.692226     -2.184689      6.182214
  O      -6.445003     -2.229569      4.751906
  C      -7.409521     -1.862363      3.895372
  N      -8.547264     -1.336597      4.318293
  C      -9.485132     -1.057204      3.378544
  N      -9.422893     -1.285077      2.080207
  C      -8.237206     -1.800035      1.626976
  C      -8.045166     -2.049913      0.247325
  C      -6.821002     -2.533916     -0.177164
  C      -5.806943     -2.773445      0.772925
  N      -5.950956     -2.571768      2.080559
  C      -7.148273     -2.089699      2.499175
  H      -4.999624      5.462159      3.869569
  H      -5.580265      3.855366      3.377823
  H      -6.510034      5.338322      5.912190
  H      -7.373042      5.283521      4.370234
  H      -8.320515      3.597299      5.932696
  H      -6.692819      2.871233      6.157587
  H     -11.841750      3.082666      4.018296
  H     -10.805983      1.682553     -0.281667
  H      -8.609301      1.019033     -1.366566
  H      -6.552759      0.968479      0.008798
  H      -1.247557     -0.781646      5.157694
  H      -2.933689     -0.888044      4.668999
  H      -0.596974     -1.332962      2.993767
  H      -1.456724      0.098332      2.379204
  H      -3.641511     -1.329573      2.631337
  H      -2.548659     -2.738132      2.734181
  H      -4.414124      2.103443      0.582278
  H      -4.503112      0.703363     -3.851430
  H      -3.761958     -1.447377     -4.963371
  H      -2.732760     -3.237918     -3.564821
  H      -6.366413      0.313077      5.602231
  H      -6.550921      0.574170      7.346620
  H      -4.642689     -1.607112      6.422240
  H      -5.606807     -1.535880      7.906914
  H      -7.705544     -1.804975      6.368593
  H      -6.624302     -3.226867      6.526696
  H     -10.399785     -0.584988      3.754016
  H      -8.867220     -1.849114     -0.440149
  H      -6.623723     -2.727549     -1.232860
  H      -4.833037     -3.148618      0.444837
  N      -4.903925      1.395562      3.611351
  H      -5.622670      1.304517      2.870928
97
Coordinates from ORCA-job orca E -6477.753306025942
  N      -4.288866      3.858493      5.033889
  Mo     -3.902314      1.895539      4.989139
  N      -4.659451      0.995324      6.558786
  C      -3.949933      1.040055      7.837175
  C      -3.264307      2.391382      7.995623
  N      -2.522143      2.721142      6.757740
  C      -2.394124      4.176307      6.540121
  C      -3.714783      4.737927      6.042930
  C      -1.209849      2.035373      6.665372
  C      -0.953952      1.728869      5.190465
  N      -2.127499      1.050676      4.658796
  H      -3.539360      5.743692      5.615814
  H      -4.413871      4.884493      6.891234
  H      -1.626738      4.325465      5.767867
  H      -2.057797      4.688571      7.460235
  H      -0.049691      1.107184      5.078944
  H      -0.760403      2.664592      4.638089
  H      -1.281066      1.086462      7.215268
  H      -0.415583      2.647701      7.130710
  H      -4.654058      0.894350      8.676222
  H      -3.207835      0.221207      7.902310
  H      -4.034366      3.162931      8.135725
  H      -2.597833      2.408521      8.877168
  C      -5.342043      4.505966      4.249517
  C      -6.660434      4.728003      5.013029
  C      -7.320607      3.430057      5.460061
  O      -7.469089      2.554877      4.318106
  C      -8.636039      2.508349      3.662839
  N      -9.761925      2.915454      4.230062
  C     -10.888255      2.814587      3.483202
  N     -11.000185      2.410497      2.231321
  C      -9.833484      2.019555      1.627120
  C      -9.829392      1.624646      0.270608
  C      -8.631678      1.233018     -0.299255
  C      -7.464518      1.213184      0.487450
  N      -7.416175      1.587941      1.765437
  C      -8.589541      2.004513      2.322511
  C      -1.986889     -0.382061      4.413567
  C      -1.595310     -0.767472      2.963076
  C      -2.680020     -1.656971      2.364108
  O      -2.590360     -1.801310      0.918317
  C      -3.128378     -0.816603      0.191875
  N      -3.526306      0.303038      0.773681
  C      -4.069443      1.257580     -0.014064
  N      -4.254252      1.222879     -1.322153
  C      -3.853338      0.064921     -1.939065
  C      -4.024346     -0.095561     -3.333106
  C      -3.629645     -1.283487     -3.920261
  C      -3.070521     -2.298006     -3.114379
  N      -2.887823     -2.190378     -1.802282
  C      -3.270190     -1.023922     -1.223610
  C      -5.871702      0.183925      6.561669
  C      -5.612949     -1.311804      6.818159
  C      -6.675654     -2.190122      6.183816
  O      -6.439450     -2.236783      4.751687
  C      -7.413444     -1.877243      3.902422
  N      -8.549827     -1.355440      4.334151
  C      -9.498738     -1.086626      3.402449
  N      -9.449002     -1.322590      2.104978
  C      -8.264895     -1.833347      1.642541
  C      -8.086254     -2.092144      0.262782
  C      -6.862136     -2.567130     -0.172285
  C      -5.834430     -2.787807      0.767650
  N      -5.966681     -2.581056      2.075879
  C      -7.164523     -2.108853      2.504859
  H      -4.974499      5.484790      3.884814
  H      -5.546987      3.881480      3.372113
  H      -6.496171      5.350040      5.908411
  H      -7.351350      5.289594      4.363132
  H      -8.297805      3.604400      5.927431
  H      -6.668840      2.880454      6.152831
  H     -11.810743      3.122719      3.986206
  H     -10.768219      1.638222     -0.283995
  H      -8.572549      0.933018     -1.346299
  H      -6.524643      0.882468      0.042199
  H      -1.249453     -0.790981      5.128264
  H      -2.942385     -0.873628      4.659484
  H      -0.625564     -1.286612      2.939968
  H      -1.507371      0.148845      2.366580
  H      -3.676942     -1.270703      2.611102
  H      -2.599346     -2.690099      2.727043
  H      -4.412696      2.150474      0.520164
  H      -4.467389      0.721377     -3.904655
  H      -3.746159     -1.448590     -4.992460
  H      -2.759671     -3.243751     -3.569205
  H      -6.361879      0.312591      5.589155
  H      -6.570818      0.566110      7.331925
  H      -4.630987     -1.589324      6.403059
  H      -5.580512     -1.527549      7.897872
  H      -7.691429     -1.820587      6.377231
  H      -6.593737     -3.230606      6.530294
  H     -10.411861     -0.617115      3.784694
  H      -8.918215     -1.904432     -0.416406
  H      -6.674857     -2.766733     -1.228690
  H      -4.858766     -3.150559      0.430660
  N      -4.891590      1.404083      3.623970
  H      -5.604693      1.298824      2.879560
97
Coordinates from ORCA-job orca E -6477.754321286170
  N      -4.263717      3.870599      5.037952
  Mo     -3.894876      1.904999      5.007568
  N      -4.672964      1.012489      6.571150
  C      -3.977290      1.051681      7.857390
  C      -3.278890      2.395737      8.021580
  N      -2.526394      2.719781      6.788636
  C      -2.387668      4.174022      6.569337
  C      -3.701023      4.741632      6.061082
  C      -1.218619      2.024349      6.705870
  C      -0.948540      1.722531      5.232393
  N      -2.121946      1.059471      4.682476
  H      -3.519860      5.750552      5.643919
  H      -4.409791      4.882321      6.902343
  H      -1.613905      4.317199      5.802324
  H      -2.055309      4.686617      7.490689
  H      -0.049170      1.092553      5.128775
  H      -0.738974      2.659573      4.687822
  H      -1.302935      1.073492      7.250579
  H      -0.423942      2.628218      7.181486
  H      -4.693331      0.915539      8.688049
  H      -3.245886      0.223987      7.932805
  H      -4.042010      3.174555      8.159778
  H      -2.617144      2.404923      8.906692
  C      -5.316732      4.521128      4.255599
  C      -6.640814      4.737547      5.011791
  C      -7.301963      3.439828      5.457620
  O      -7.446761      2.562306      4.317540
  C      -8.609109      2.514177      3.654279
  N      -9.735529      2.944828      4.203211
  C     -10.855879      2.841883      3.447656
  N     -10.960959      2.414790      2.202654
  C      -9.793334      1.997841      1.617657
  C      -9.780620      1.576113      0.269254
  C      -8.582539      1.156894     -0.280693
  C      -7.424398      1.135977      0.518978
  N      -7.383630      1.537461      1.788815
  C      -8.556518      1.981975      2.325485
  C      -1.991262     -0.367789      4.402031
  C      -1.625769     -0.721541      2.936880
  C      -2.718328     -1.605636      2.345461
  O      -2.631493     -1.762865      0.901056
  C      -3.159553     -0.781431      0.162968
  N      -3.552577      0.347327      0.730905
  C      -4.079256      1.300063     -0.070703
  N      -4.250992      1.256070     -1.380251
  C      -3.857430      0.087790     -1.982357
  C      -4.016232     -0.083336     -3.376576
  C      -3.630408     -1.281361     -3.949050
  C      -3.092094     -2.295292     -3.128437
  N      -2.920572     -2.177725     -1.815627
  C      -3.294070     -1.001243     -1.251294
  C      -5.875726      0.186184      6.556600
  C      -5.599631     -1.306815      6.807860
  C      -6.658512     -2.196184      6.182424
  O      -6.434036     -2.242550      4.748307
  C      -7.418311     -1.890545      3.907314
  N      -8.552490     -1.371881      4.348928
  C      -9.513381     -1.113638      3.426537
  N      -9.478170     -1.359310      2.130268
  C      -8.296467     -1.866572      1.657430
  C      -8.133165     -2.135822      0.277858
  C      -6.909598     -2.601268     -0.169520
  C      -5.866816     -2.800871      0.758346
  N      -5.985493     -2.588148      2.067131
  C      -7.183386     -2.126757      2.508193
  H      -4.949605      5.504293      3.902375
  H      -5.515291      3.904117      3.371345
  H      -6.483990      5.362123      5.906795
  H      -7.329069      5.296413      4.356751
  H      -8.280299      3.615239      5.922198
  H      -6.651873      2.891337      6.152934
  H     -11.779326      3.170742      3.935645
  H     -10.713598      1.591161     -0.295124
  H      -8.516869      0.834957     -1.320715
  H      -6.484876      0.779545      0.093277
  H      -1.245051     -0.796663      5.095260
  H      -2.945262     -0.860848      4.650957
  H      -0.653221     -1.233244      2.882990
  H      -1.557223      0.206393      2.355788
  H      -3.710809     -1.207519      2.591362
  H      -2.646879     -2.636235      2.717432
  H      -4.419642      2.200374      0.452644
  H      -4.443536      0.733727     -3.959849
  H      -3.738303     -1.454795     -5.020865
  H      -2.788851     -3.249133     -3.571417
  H      -6.357100      0.313598      5.579632
  H      -6.587556      0.555363      7.321518
  H      -4.619049     -1.572995      6.381947
  H      -5.553768     -1.523596      7.886899
  H      -7.676601     -1.837524      6.383883
  H      -6.562198     -3.235413      6.529025
  H     -10.423585     -0.644325      3.816063
  H      -8.976010     -1.962608     -0.391749
  H      -6.734069     -2.807724     -1.226634
  H      -4.889758     -3.150033      0.410883
  N      -4.877922      1.413032      3.639552
  H      -5.584451      1.292578      2.890516
97
Coordinates from ORCA-job orca E -6477.755251830316
  N      -4.241905      3.877531      5.042144
  Mo     -3.889319      1.910272      5.027488
  N      -4.685823      1.027042      6.587280
  C      -4.001958      1.063556      7.879854
  C      -3.291102      2.400727      8.046339
  N      -2.529808      2.716902      6.816954
  C      -2.380933      4.169798      6.593502
  C      -3.687590      4.742886      6.075053
  C      -1.226609      2.012211      6.743270
  C      -0.944537      1.711530      5.271773
  N      -2.118811      1.063138      4.706950
  H      -3.500076      5.753192      5.664041
  H      -4.404114      4.881934      6.909980
  H      -1.601743      4.305625      5.830657
  H      -2.051124      4.684096      7.514792
  H      -0.050985      1.072228      5.176228
  H      -0.718987      2.648284      4.732782
  H      -1.322342      1.061185      7.285795
  H      -0.431165      2.609273      7.226200
  H      -4.728435      0.938395      8.703290
  H      -3.280818      0.227807      7.965855
  H      -4.047171      3.186900      8.181808
  H      -2.633119      2.403808      8.934181
  C      -5.294112      4.530225      4.260532
  C      -6.623585      4.743922      5.008397
  C      -7.287883      3.447311      5.452338
  O      -7.426237      2.566748      4.314218
  C      -8.582162      2.518676      3.640150
  N      -9.709266      2.973375      4.168378
  C     -10.821866      2.870272      3.401557
  N     -10.918152      2.421427      2.163409
  C      -9.749408      1.978074      1.600153
  C      -9.726119      1.530399      0.260288
  C      -8.527758      1.082492     -0.266829
  C      -7.380490      1.059935      0.547784
  N      -7.348685      1.487870      1.809018
  C      -8.521323      1.960134      2.322905
  C      -1.997112     -0.357202      4.389190
  C      -1.661257     -0.675607      2.909203
  C      -2.762054     -1.554203      2.326233
  O      -2.678171     -1.722956      0.883493
  C      -3.196309     -0.744039      0.135475
  N      -3.584418      0.392551      0.691639
  C      -4.094220      1.344378     -0.122589
  N      -4.252313      1.293122     -1.433472
  C      -3.865729      0.116054     -2.022771
  C      -4.011432     -0.063267     -3.417373
  C      -3.633834     -1.269899     -3.977157
  C      -3.116694     -2.284185     -3.143489
  N      -2.957333     -2.159011     -1.829856
  C      -3.322667     -0.973981     -1.277862
  C      -5.879121      0.186982      6.558053
  C      -5.586328     -1.303087      6.804043
  C      -6.641101     -2.202555      6.186496
  O      -6.426619     -2.247956      4.750760
  C      -7.419943     -1.902388      3.917221
  N      -8.551631     -1.385662      4.367659
  C      -9.523025     -1.136777      3.453951
  N      -9.501566     -1.392866      2.159291
  C      -8.322573     -1.898142      1.677268
  C      -8.173354     -2.178001      0.298376
  C      -6.950836     -2.636194     -0.160106
  C      -5.894517     -2.815917      0.756200
  N      -6.000358     -2.595636      2.065016
  C      -7.197915     -2.143790      2.517089
  H      -4.926417      5.516211      3.915953
  H      -5.487278      3.918517      3.371311
  H      -6.474384      5.371150      5.902896
  H      -7.307321      5.300503      4.346728
  H      -8.268529      3.625098      5.911242
  H      -6.642251      2.899311      6.152247
  H     -11.746756      3.219436      3.872447
  H     -10.651943      1.547645     -0.315673
  H      -8.454788      0.737899     -1.298972
  H      -6.441836      0.676030      0.145005
  H      -1.239506     -0.804562      5.057503
  H      -2.947727     -0.854268      4.643439
  H      -0.686583     -1.178615      2.821825
  H      -1.613053      0.264789      2.346151
  H      -3.750041     -1.144859      2.572237
  H      -2.699214     -2.582438      2.706228
  H      -4.433076      2.250603      0.390960
  H      -4.422742      0.754572     -4.010962
  H      -3.732282     -1.449722     -5.048825
  H      -2.820546     -3.244939     -3.576219
  H      -6.353218      0.313387      5.577494
  H      -6.601739      0.543821      7.318664
  H      -4.607169     -1.558434      6.368100
  H      -5.527847     -1.521094      7.882250
  H      -7.661332     -1.854271      6.394990
  H      -6.531341     -3.240513      6.532990
  H     -10.430232     -0.667173      3.849817
  H      -9.025675     -2.017438     -0.362445
  H      -6.786615     -2.850119     -1.217526
  H      -4.916784     -3.153796      0.399272
  N      -4.868194      1.415875      3.658668
  H      -5.569458      1.279208      2.906253
97
Coordinates from ORCA-job orca E -6477.756097781318
  N      -4.228407      3.881350      5.050418
  Mo     -3.885604      1.913871      5.047633
  N      -4.696230      1.034990      6.603194
  C      -4.022803      1.070677      7.901122
  C      -3.303796      2.403163      8.070079
  N      -2.535286      2.714827      6.844098
  C      -2.380513      4.166924      6.618225
  C      -3.682252      4.742592      6.091387
  C      -1.234523      2.005558      6.777973
  C      -0.941120      1.707431      5.308384
  N      -2.114836      1.069997      4.730338
  H      -3.490631      5.754321      5.685743
  H      -4.405520      4.879315      6.920803
  H      -1.596755      4.298403      5.859306
  H      -2.053906      4.682566      7.539872
  H      -0.052146      1.060927      5.219991
  H      -0.702556      2.644194      4.774711
  H      -1.337657      1.054064      7.318288
  H      -0.440131      2.598538      7.267711
  H      -4.758136      0.953783      8.718037
  H      -3.308999      0.229579      7.996496
  H      -4.055138      3.194227      8.203353
  H      -2.649199      2.401732      8.960334
  C      -5.280883      4.535448      4.270637
  C      -6.613835      4.745856      5.013621
  C      -7.281990      3.450336      5.453995
  O      -7.415735      2.569476      4.315929
  C      -8.564378      2.530634      3.628910
  N      -9.689924      3.012324      4.136677
  C     -10.794280      2.916912      3.357077
  N     -10.882994      2.451486      2.124460
  C      -9.715383      1.978933      1.582704
  C      -9.682963      1.509279      0.250645
  C      -8.486651      1.029133     -0.253256
  C      -7.351103      0.998903      0.576606
  N      -7.326864      1.448895      1.830247
  C      -8.497008      1.951214      2.321485
  C      -1.993215     -0.341678      4.374383
  C      -1.689194     -0.622133      2.880289
  C      -2.790529     -1.507390      2.309953
  O      -2.710499     -1.689330      0.869149
  C      -3.225299     -0.717095      0.110593
  N      -3.611656      0.426667      0.653715
  C      -4.111248      1.372923     -0.174028
  N      -4.259287      1.310434     -1.485379
  C      -3.876601      0.125138     -2.060371
  C      -4.012433     -0.066315     -3.454316
  C      -3.639010     -1.280833     -3.999673
  C      -3.135910     -2.290769     -3.152198
  N      -2.985523     -2.154125     -1.838690
  C      -3.346557     -0.961167     -1.300783
  C      -5.878419      0.179547      6.559583
  C      -5.568402     -1.307920      6.797378
  C      -6.618704     -2.215827      6.184568
  O      -6.413382     -2.257197      4.747277
  C      -7.413962     -1.912957      3.921177
  N      -8.540765     -1.393137      4.380469
  C      -9.520609     -1.146777      3.475377
  N      -9.513068     -1.410693      2.181995
  C      -8.339397     -1.919783      1.690896
  C      -8.204865     -2.208608      0.312522
  C      -6.986253     -2.667057     -0.156792
  C      -5.918446     -2.835045      0.748015
  N      -6.010489     -2.607045      2.056750
  C      -7.205128     -2.158582      2.519922
  H      -4.913737      5.524475      3.934320
  H      -5.469654      3.928949      3.376760
  H      -6.469870      5.373704      5.908546
  H      -7.293819      5.301965      4.347689
  H      -8.264639      3.630934      5.907521
  H      -6.641684      2.900575      6.157445
  H     -11.718957      3.288751      3.810736
  H     -10.600821      1.534058     -0.337640
  H      -8.407804      0.664320     -1.277878
  H      -6.415155      0.586540      0.196664
  H      -1.218678     -0.799906      5.014881
  H      -2.935099     -0.850922      4.637264
  H      -0.709028     -1.106668      2.757170
  H      -1.671929      0.330436      2.336240
  H      -3.777726     -1.096967      2.557362
  H      -2.724907     -2.531742      2.699841
  H      -4.448303      2.286055      0.327579
  H      -4.413216      0.748758     -4.058802
  H      -3.730183     -1.470030     -5.070355
  H      -2.843538     -3.257796     -3.573351
  H      -6.346489      0.306530      5.576272
  H      -6.610944      0.521909      7.317331
  H      -4.590406     -1.551653      6.352049
  H      -5.498288     -1.529317      7.874210
  H      -7.640801     -1.877593      6.400146
  H      -6.496679     -3.253314      6.528456
  H     -10.422498     -0.672427      3.877564
  H      -9.064719     -2.053429     -0.339920
  H      -6.834121     -2.887874     -1.214574
  H      -4.942520     -3.168338      0.381825
  N      -4.860271      1.417282      3.677419
  H      -5.558356      1.268387      2.922761
97
Coordinates from ORCA-job orca E -6477.756868792620
  N      -4.213951      3.878181      5.054561
  Mo     -3.882812      1.910168      5.069937
  N      -4.708308      1.041430      6.624156
  C      -4.045423      1.080510      7.927036
  C      -3.317082      2.408129      8.093546
  N      -2.540464      2.709758      6.870099
  C      -2.377776      4.160207      6.637370
  C      -3.673745      4.738790      6.099710
  C      -1.243240      1.993531      6.814579
  C      -0.938698      1.692535      5.348037
  N      -2.112742      1.065957      4.758227
  H      -3.475897      5.749685      5.694955
  H      -4.403323      4.878478      6.922985
  H      -1.588985      4.283896      5.882369
  H      -2.053875      4.679366      7.557965
  H      -0.055782      1.036804      5.268901
  H      -0.684897      2.627014      4.817017
  H      -1.355488      1.043576      7.355774
  H      -0.449412      2.582964      7.309578
  H      -4.789412      0.975772      8.737926
  H      -3.339745      0.234024      8.035003
  H      -4.062548      3.205637      8.221035
  H      -2.666336      2.404732      8.986530
  C      -5.264115      4.532907      4.272263
  C      -6.601218      4.742952      5.007510
  C      -7.273464      3.448360      5.444416
  O      -7.400147      2.565445      4.306992
  C      -8.541013      2.537446      3.606307
  N      -9.663896      3.045066      4.094920
  C     -10.760279      2.959463      3.303165
  N     -10.842846      2.479709      2.075810
  C      -9.677596      1.979588      1.553732
  C      -9.638473      1.490618      0.229045
  C      -8.445575      0.980852     -0.254089
  C      -7.320040      0.943985      0.588231
  N      -7.300984      1.413425      1.835099
  C      -8.468067      1.941603      2.306872
  C      -1.991568     -0.334986      4.360269
  C      -1.721351     -0.571420      2.852512
  C      -2.823660     -1.459989      2.290735
  O      -2.748637     -1.649569      0.851290
  C      -3.261597     -0.681461      0.086799
  N      -3.646157      0.467219      0.621779
  C      -4.138476      1.409948     -0.215158
  N      -4.281793      1.339147     -1.526250
  C      -3.903707      0.147906     -2.091890
  C      -4.035541     -0.052259     -3.484909
  C      -3.666778     -1.272521     -4.020545
  C      -3.172513     -2.279299     -3.164123
  N      -3.025750     -2.134370     -1.851191
  C      -3.381875     -0.935564     -1.322857
  C      -5.881065      0.173748      6.569052
  C      -5.556909     -1.310408      6.804795
  C      -6.602408     -2.226858      6.196843
  O      -6.400429     -2.269150      4.759179
  C      -7.403656     -1.926256      3.935300
  N      -8.527727     -1.402616      4.397040
  C      -9.510457     -1.158069      3.494921
  N      -9.509259     -1.429319      2.202929
  C      -8.338768     -1.943610      1.709697
  C      -8.210902     -2.241014      0.332638
  C      -6.994336     -2.702220     -0.140003
  C      -5.921071     -2.861005      0.759652
  N      -6.006850     -2.625186      2.067630
  C      -7.200459     -2.177873      2.534615
  H      -4.895494      5.523011      3.940795
  H      -5.447876      3.928920      3.375545
  H      -6.463371      5.372621      5.902039
  H      -7.276398      5.297747      4.335568
  H      -8.259085      3.631727      5.890245
  H      -6.639948      2.897743      6.153312
  H     -11.683641      3.353159      3.740766
  H     -10.549081      1.522933     -0.370015
  H      -8.363153      0.597332     -1.271508
  H      -6.387714      0.506716      0.227734
  H      -1.199714     -0.804622      4.970042
  H      -2.923999     -0.857776      4.630818
  H      -0.737325     -1.036449      2.691221
  H      -1.734379      0.395012      2.333614
  H      -3.810084     -1.049667      2.541611
  H      -2.755367     -2.482120      2.686001
  H      -4.473027      2.328565      0.277679
  H      -4.429750      0.760803     -4.096342
  H      -3.755032     -1.468532     -5.090211
  H      -2.884430     -3.250949     -3.577461
  H      -6.342495      0.298830      5.582434
  H      -6.622928      0.505862      7.322253
  H      -4.579382     -1.546186      6.353976
  H      -5.478512     -1.531274      7.881167
  H      -7.626396     -1.895647      6.414488
  H      -6.471633     -3.262791      6.542096
  H     -10.409608     -0.679867      3.898286
  H      -9.073381     -2.088335     -0.316887
  H      -6.848277     -2.929810     -1.197180
  H      -4.945671     -3.192253      0.390175
  N      -4.854120      1.409032      3.699481
  H      -5.551200      1.251512      2.944481
97
Coordinates from ORCA-job orca E -6477.757571581088
  N      -4.204200      3.873413      5.058369
  Mo     -3.881426      1.904822      5.088503
  N      -4.720840      1.043147      6.640197
  C      -4.068695      1.087410      7.948028
  C      -3.334382      2.411996      8.112650
  N      -2.549103      2.705131      6.892425
  C      -2.379108      4.154176      6.654228
  C      -3.669286      4.734894      6.105863
  C      -1.254510      1.983764      6.848683
  C      -0.937572      1.680143      5.385806
  N      -2.110285      1.061695      4.784152
  H      -3.466053      5.744559      5.700789
  H      -4.404565      4.877662      6.923444
  H      -1.585022      4.271195      5.903702
  H      -2.058812      4.676037      7.574498
  H      -0.060019      1.016264      5.316753
  H      -0.669542      2.612206      4.857120
  H      -1.375282      1.035021      7.390134
  H      -0.462754      2.570753      7.349874
  H      -4.820692      0.992995      8.752959
  H      -3.369055      0.237554      8.068619
  H      -4.075770      3.214303      8.233351
  H      -2.688362      2.408152      9.009011
  C      -5.252762      4.528274      4.273650
  C      -6.591217      4.741361      5.005692
  C      -7.267923      3.450652      5.445601
  O      -7.394168      2.562901      4.312047
  C      -8.527340      2.549269      3.597954
  N      -9.645865      3.085164      4.066319
  C     -10.733537      3.011666      3.261334
  N     -10.810271      2.517894      2.039168
  C      -9.648717      1.988182      1.538060
  C      -9.602328      1.481329      0.220561
  C      -8.413258      0.941963     -0.240313
  C      -7.299186      0.895661      0.616094
  N      -7.286295      1.382286      1.856698
  C      -8.449531      1.937135      2.307003
  C      -1.982337     -0.326633      4.345119
  C      -1.741058     -0.518331      2.826410
  C      -2.839115     -1.413828      2.268838
  O      -2.766413     -1.610357      0.830429
  C      -3.280711     -0.649061      0.058454
  N      -3.666088      0.504502      0.582802
  C      -4.158456      1.438715     -0.264393
  N      -4.302224      1.354678     -1.574285
  C      -3.925501      0.157515     -2.128187
  C      -4.058708     -0.056856     -3.518874
  C      -3.691244     -1.282898     -4.042088
  C      -3.197134     -2.281079     -3.175494
  N      -3.048919     -2.122621     -1.864389
  C      -3.403449     -0.917898     -1.348329
  C      -5.885005      0.164255      6.575201
  C      -5.549300     -1.317391      6.809724
  C      -6.590632     -2.241278      6.205191
  O      -6.391132     -2.285660      4.767283
  C      -7.395631     -1.942199      3.944806
  N      -8.516828     -1.414022      4.408421
  C      -9.500739     -1.167617      3.508335
  N      -9.504085     -1.442369      2.216997
  C      -8.336859     -1.962241      1.722024
  C      -8.213963     -2.264315      0.345538
  C      -6.999073     -2.727586     -0.129888
  C      -5.922491     -2.882679      0.766158
  N      -6.003950     -2.644087      2.074109
  C      -7.196307     -2.196545      2.544184
  H      -4.882646      5.518870      3.945317
  H      -5.433755      3.925387      3.375525
  H      -6.454433      5.374233      5.898025
  H      -7.263638      5.294828      4.329848
  H      -8.254365      3.639975      5.887069
  H      -6.639472      2.900168      6.159003
  H     -11.654221      3.429787      3.681630
  H     -10.504208      1.523541     -0.390954
  H      -8.325971      0.543073     -1.251358
  H      -6.370421      0.436563      0.273961
  H      -1.173115     -0.802790      4.925988
  H      -2.903297     -0.867208      4.620310
  H      -0.752647     -0.960385      2.630957
  H      -1.784626      0.460814      2.333827
  H      -3.827252     -1.008143      2.520967
  H      -2.764336     -2.433627      2.669129
  H      -4.492167      2.362972      0.217863
  H      -4.453013      0.750074     -4.138314
  H      -3.780476     -1.489951     -5.109581
  H      -2.910529     -3.257320     -3.578962
  H      -6.340898      0.287636      5.585848
  H      -6.634817      0.487363      7.324462
  H      -4.571852     -1.546916      6.355313
  H      -5.464963     -1.537344      7.885849
  H      -7.616019     -1.915077      6.423919
  H      -6.453502     -3.275816      6.552091
  H     -10.396657     -0.684137      3.912511
  H      -9.078009     -2.111895     -0.301974
  H      -6.857203     -2.958159     -1.187000
  H      -4.947693     -3.212137      0.393832
  N      -4.847419      1.400776      3.715716
  H      -5.545120      1.242461      2.960606
97
Coordinates from ORCA-job orca E -6477.758232322114
  N      -4.195295      3.863561      5.057337
  Mo     -3.882710      1.893657      5.107503
  N      -4.735867      1.044721      6.659685
  C      -4.094509      1.098136      7.972030
  C      -3.353139      2.419475      8.130114
  N      -2.558793      2.698828      6.912235
  C      -2.379434      4.145259      6.664293
  C      -3.663152      4.728624      6.103792
  C      -1.268117      1.970010      6.882406
  C      -0.939076      1.657755      5.424635
  N      -2.111461      1.047734      4.813295
  H      -3.452389      5.734942      5.694398
  H      -4.403440      4.879560      6.915296
  H      -1.580044      4.252084      5.917885
  H      -2.061667      4.671929      7.582616
  H      -0.068720      0.983408      5.368672
  H      -0.653982      2.584551      4.895053
  H      -1.399386      1.024685      7.427250
  H      -0.477595      2.554982      7.387778
  H      -4.854135      1.017200      8.771419
  H      -3.401475      0.245190      8.108192
  H      -4.089540      3.227754      8.240784
  H      -2.712057      2.417968      9.029987
  C      -5.239441      4.518877      4.267018
  C      -6.579521      4.736829      4.994264
  C      -7.260501      3.448894      5.436669
  O      -7.385178      2.554797      4.307552
  C      -8.511953      2.556946      3.582716
  N      -9.625007      3.114025      4.039308
  C     -10.707225      3.053997      3.226214
  N     -10.783087      2.552306      2.007589
  C      -9.626405      2.001464      1.517907
  C      -9.579102      1.485917      0.204183
  C      -8.393781      0.930004     -0.246690
  C      -7.284241      0.878159      0.614625
  N      -7.272029      1.371012      1.853317
  C      -8.432602      1.939037      2.294809
  C      -1.980735     -0.326375      4.332741
  C      -1.768549     -0.472197      2.805070
  C      -2.865535     -1.369216      2.250810
  O      -2.793443     -1.575267      0.814255
  C      -3.304286     -0.616953      0.037179
  N      -3.675992      0.544459      0.554367
  C      -4.166343      1.475473     -0.297840
  N      -4.321229      1.380530     -1.605265
  C      -3.958919      0.175169     -2.151646
  C      -4.104933     -0.050452     -3.539162
  C      -3.751676     -1.284198     -4.054016
  C      -3.259025     -2.278568     -3.182186
  N      -3.099120     -2.109683     -1.873923
  C      -3.439583     -0.897378     -1.366200
  C      -5.891810      0.155929      6.587315
  C      -5.544838     -1.322049      6.825165
  C      -6.579614     -2.254768      6.222940
  O      -6.375530     -2.306076      4.785831
  C      -7.375265     -1.962615      3.957186
  N      -8.497051     -1.428759      4.413068
  C      -9.474291     -1.180427      3.506553
  N      -9.471001     -1.458131      2.215915
  C      -8.303688     -1.985517      1.729443
  C      -8.173779     -2.291454      0.354467
  C      -6.957931     -2.761341     -0.112561
  C      -5.887353     -2.918096      0.790032
  N      -5.975714     -2.676372      2.097044
  C      -7.169163     -2.223103      2.558954
  H      -4.865500      5.508138      3.939087
  H      -5.417569      3.915470      3.368546
  H      -6.444280      5.372831      5.884482
  H      -7.248807      5.288989      4.314274
  H      -8.248298      3.643322      5.872999
  H      -6.636985      2.899166      6.154842
  H     -11.623957      3.490256      3.636510
  H     -10.476549      1.535900     -0.413170
  H      -8.306209      0.523229     -1.254587
  H      -6.358414      0.409681      0.278366
  H      -1.156414     -0.812157      4.883239
  H      -2.891897     -0.881946      4.611191
  H      -0.778427     -0.894377      2.577052
  H      -1.836651      0.518633      2.339059
  H      -3.853067     -0.960906      2.501799
  H      -2.792087     -2.386765      2.657220
  H      -4.487242      2.407924      0.177568
  H      -4.497493      0.754075     -4.162746
  H      -3.850877     -1.500157     -5.118808
  H      -2.983912     -3.260742     -3.579127
  H      -6.341843      0.275031      5.594834
  H      -6.649765      0.472574      7.331121
  H      -4.566001     -1.546215      6.370863
  H      -5.457751     -1.538273      7.901821
  H      -7.607274     -1.932751      6.437026
  H      -6.437904     -3.286692      6.575514
  H     -10.371307     -0.694146      3.904264
  H      -9.032317     -2.134986     -0.299166
  H      -6.810968     -2.994798     -1.168307
  H      -4.911195     -3.250487      0.423940
  N      -4.844657      1.384708      3.733434
  H      -5.545753      1.229384      2.979726
97
Coordinates from ORCA-job orca E -6477.758852567888
  N      -4.185182      3.855769      5.060314
  Mo     -3.880655      1.884142      5.126549
  N      -4.748435      1.045480      6.677175
  C      -4.118615      1.108006      7.994389
  C      -3.372533      2.427285      8.147708
  N      -2.568118      2.694090      6.933346
  C      -2.378545      4.138136      6.677266
  C      -3.655284      4.724748      6.104956
  C      -1.281385      1.957611      6.918487
  C      -0.938783      1.636806      5.465924
  N      -2.109752      1.034733      4.843112
  H      -3.437274      5.727544      5.690856
  H      -4.400006      4.883883      6.910845
  H      -1.573610      4.235187      5.935436
  H      -2.063602      4.668501      7.594411
  H      -0.075581      0.952336      5.423975
  H      -0.636243      2.558457      4.936355
  H      -1.423880      1.015473      7.465948
  H      -0.492642      2.540398      7.429070
  H      -4.885824      1.038536      8.787767
  H      -3.430991      0.253140      8.145612
  H      -4.105314      3.240219      8.247547
  H      -2.737530      2.428864      9.051901
  C      -5.225728      4.510375      4.263505
  C      -6.568278      4.735529      4.984808
  C      -7.253228      3.453368      5.437019
  O      -7.375908      2.547044      4.317611
  C      -8.491761      2.559136      3.575261
  N      -9.602806      3.139438      4.007219
  C     -10.673081      3.085569      3.177595
  N     -10.737928      2.567668      1.964885
  C      -9.582025      1.993346      1.500370
  C      -9.521209      1.459961      0.194288
  C      -8.335386      0.884480     -0.231233
  C      -7.239241      0.831131      0.647083
  N      -7.240467      1.339544      1.879464
  C      -8.401122      1.925542      2.296217
  C      -1.971772     -0.322174      4.318746
  C      -1.784505     -0.419464      2.784069
  C      -2.878648     -1.315740      2.223847
  O      -2.805427     -1.525497      0.787812
  C      -3.319729     -0.574333      0.004369
  N      -3.689554      0.592228      0.511258
  C      -4.188369      1.512463     -0.348313
  N      -4.354108      1.401614     -1.653004
  C      -3.992759      0.191067     -2.188641
  C      -4.149671     -0.050977     -3.572124
  C      -3.796945     -1.289656     -4.075575
  C      -3.294107     -2.272390     -3.196352
  N      -3.124106     -2.087982     -1.891418
  C      -3.464001     -0.870667     -1.395021
  C      -5.898699      0.149490      6.598285
  C      -5.545872     -1.327263      6.835928
  C      -6.577742     -2.265071      6.235656
  O      -6.374875     -2.320729      4.798525
  C      -7.375690     -1.979046      3.970682
  N      -8.498468     -1.448891      4.428387
  C      -9.477497     -1.202630      3.523161
  N      -9.474902     -1.478418      2.232177
  C      -8.306979     -2.002667      1.743790
  C      -8.177821     -2.306109      0.368130
  C      -6.960584     -2.769872     -0.101262
  C      -5.888768     -2.925302      0.800072
  N      -5.976499     -2.687773      2.107874
  C      -7.170784     -2.238447      2.571939
  H      -4.848139      5.497930      3.934687
  H      -5.400880      3.904840      3.365937
  H      -6.434052      5.378376      5.870230
  H      -7.235008      5.283639      4.299033
  H      -8.242268      3.654609      5.867479
  H      -6.633878      2.909254      6.162986
  H     -11.588774      3.542775      3.566970
  H     -10.408048      1.513323     -0.437961
  H      -8.237472      0.464171     -1.232604
  H      -6.313468      0.348309      0.330766
  H      -1.132902     -0.815579      4.839456
  H      -2.872350     -0.896019      4.595093
  H      -0.793145     -0.822041      2.527074
  H      -1.873234      0.583042      2.347377
  H      -3.867381     -0.908430      2.473125
  H      -2.804487     -2.332671      2.631770
  H      -4.506883      2.450644      0.117659
  H      -4.549810      0.745145     -4.201706
  H      -3.904195     -1.518328     -5.136961
  H      -3.019376     -3.258296     -3.584337
  H      -6.344739      0.267190      5.603873
  H      -6.661967      0.461032      7.338792
  H      -4.566691     -1.547935      6.380314
  H      -5.456049     -1.542480      7.912588
  H      -7.606315     -1.945370      6.449248
  H      -6.432685     -3.295627      6.590681
  H     -10.375100     -0.718820      3.922098
  H      -9.037435     -2.151821     -0.284579
  H      -6.813672     -3.000082     -1.157768
  H      -4.911721     -3.251845      0.431573
  N      -4.835727      1.372281      3.749332
  H      -5.539145      1.222305      2.996274
97
Coordinates from ORCA-job orca E -6477.759418486109
  N      -4.182283      3.845823      5.060502
  Mo     -3.882685      1.872712      5.140506
  N      -4.762297      1.044083      6.690215
  C      -4.143592      1.117673      8.011848
  C      -3.395105      2.436500      8.159028
  N      -2.581155      2.690273      6.948003
  C      -2.381787      4.131404      6.682634
  C      -3.652385      4.720397      6.100302
  C      -1.298068      1.947334      6.948641
  C      -0.942299      1.615433      5.502307
  N      -2.111687      1.019443      4.870762
  H      -3.427922      5.718818      5.679202
  H      -4.399620      4.889275      6.901891
  H      -1.572453      4.218225      5.944293
  H      -2.068642      4.666283      7.597744
  H      -0.086111      0.921393      5.476171
  H      -0.623055      2.530411      4.970373
  H      -1.451030      1.009341      7.500228
  H      -0.511159      2.529306      7.462790
  H      -4.917472      1.057820      8.799595
  H      -3.459406      0.262705      8.177605
  H      -4.125857      3.252591      8.246432
  H      -2.766349      2.443949      9.067544
  C      -5.219806      4.498367      4.258017
  C      -6.562384      4.731203      4.977101
  C      -7.249892      3.454016      5.438932
  O      -7.375679      2.538992      4.327029
  C      -8.482218      2.569833      3.570469
  N      -9.586823      3.171594      3.989071
  C     -10.650333      3.131705      3.149994
  N     -10.713758      2.606469      1.940395
  C      -9.563430      2.011185      1.488707
  C      -9.500597      1.469792      0.186020
  C      -8.318839      0.877758     -0.228243
  C      -7.229299      0.815756      0.657600
  N      -7.233364      1.328884      1.888047
  C      -8.389769      1.930718      2.294236
  C      -1.965683     -0.320852      4.308176
  C      -1.798742     -0.377095      2.769183
  C      -2.886159     -1.278837      2.205536
  O      -2.809592     -1.492970      0.770438
  C      -3.323601     -0.545647     -0.017782
  N      -3.677141      0.629658      0.480415
  C      -4.181802      1.543390     -0.382798
  N      -4.367387      1.418352     -1.683443
  C      -4.019774      0.199938     -2.210525
  C      -4.197193     -0.056651     -3.588834
  C      -3.857683     -1.302755     -4.083183
  C      -3.347397     -2.278150     -3.200093
  N      -3.158759     -2.080279     -1.899638
  C      -3.485903     -0.855755     -1.412246
  C      -5.905197      0.139372      6.606428
  C      -5.542103     -1.334551      6.846259
  C      -6.566815     -2.280436      6.246299
  O      -6.360063     -2.340730      4.809876
  C      -7.357473     -1.998788      3.978247
  N      -8.481074     -1.466426      4.431578
  C      -9.455989     -1.218023      3.522324
  N      -9.448303     -1.492079      2.231039
  C      -8.279738     -2.019301      1.747207
  C      -8.145543     -2.321821      0.371837
  C      -6.927972     -2.789886     -0.092438
  C      -5.861240     -2.951232      0.813971
  N      -5.953755     -2.714477      2.121466
  C      -7.148116     -2.259597      2.580335
  H      -4.838984      5.483503      3.925703
  H      -5.394485      3.888881      3.362926
  H      -6.426071      5.379513      5.858249
  H      -7.228607      5.276404      4.288607
  H      -8.238424      3.661071      5.868002
  H      -6.631339      2.914003      6.168624
  H     -11.560869      3.608278      3.528010
  H     -10.381791      1.531683     -0.453263
  H      -8.218672      0.451942     -1.227011
  H      -6.306365      0.323284      0.348178
  H      -1.113810     -0.819127      4.802233
  H      -2.856170     -0.911878      4.581098
  H      -0.804884     -0.757760      2.488846
  H      -1.909736      0.633137      2.356286
  H      -3.876901     -0.874600      2.451655
  H      -2.808987     -2.294338      2.616537
  H      -4.486770      2.489252      0.076140
  H      -4.601939      0.734483     -4.221746
  H      -3.980756     -1.542772     -5.140337
  H      -3.082659     -3.269563     -3.580924
  H      -6.347579      0.252981      5.609888
  H      -6.674369      0.445352      7.343087
  H      -4.560870     -1.548620      6.391663
  H      -5.451593     -1.547765      7.923252
  H      -7.597664     -1.965526      6.455883
  H      -6.417022     -3.308851      6.605433
  H     -10.355222     -0.734523      3.918303
  H      -9.001568     -2.163970     -0.284770
  H      -6.776493     -3.019183     -1.148492
  H      -4.883899     -3.281055      0.449181
  N      -4.831329      1.358457      3.759797
  H      -5.539191      1.216226      3.007871
97
Coordinates from ORCA-job orca E -6477.759914225328
  N      -4.179497      3.832626      5.057601
  Mo     -3.886618      1.857700      5.156429
  N      -4.777349      1.044534      6.707900
  C      -4.169019      1.132284      8.033192
  C      -3.417508      2.450712      8.169860
  N      -2.593846      2.686241      6.961501
  C      -2.382377      4.122817      6.681899
  C      -3.646458      4.715057      6.088945
  C      -1.315914      1.934561      6.979231
  C      -0.948354      1.586053      5.540117
  N      -2.117530      0.997003      4.901591
  H      -3.413272      5.706865      5.657065
  H      -4.394901      4.899040      6.886152
  H      -1.569464      4.195106      5.945880
  H      -2.068608      4.664677      7.592722
  H      -0.101258      0.880389      5.532400
  H      -0.609691      2.491516      5.003225
  H      -1.480600      1.003050      7.538228
  H      -0.529284      2.515929      7.494404
  H      -4.949088      1.083694      8.815649
  H      -3.488211      0.277742      8.214877
  H      -4.145953      3.270336      8.240999
  H      -2.795245      2.467669      9.082735
  C      -5.212179      4.483011      4.247283
  C      -6.554944      4.727020      4.962429
  C      -7.245958      3.455966      5.436571
  O      -7.372939      2.528517      4.335128
  C      -8.466471      2.574018      3.560099
  N      -9.567960      3.194372      3.959629
  C     -10.620571      3.164086      3.106515
  N     -10.675941      2.629256      1.900681
  C      -9.527478      2.016688      1.467698
  C      -9.455240      1.465246      0.169613
  C      -8.274158      0.860289     -0.227792
  C      -7.194417      0.795747      0.669925
  N      -7.208384      1.316078      1.897148
  C      -8.364300      1.929399      2.287602
  C      -1.965106     -0.325147      4.300082
  C      -1.816430     -0.338318      2.758036
  C      -2.896992     -1.242781      2.185417
  O      -2.816108     -1.454637      0.750450
  C      -3.333133     -0.509655     -0.038802
  N      -3.671731      0.672513      0.454131
  C      -4.184639      1.581256     -0.409777
  N      -4.391844      1.444924     -1.706097
  C      -4.057630      0.220421     -2.227684
  C      -4.258159     -0.047757     -3.600580
  C      -3.931252     -1.299620     -4.089132
  C      -3.410138     -2.268885     -3.205711
  N      -3.200400     -2.060346     -1.910022
  C      -3.515627     -0.830341     -1.428320
  C      -5.912981      0.131183      6.621214
  C      -5.538542     -1.339904      6.860884
  C      -6.555001     -2.294532      6.260631
  O      -6.346485     -2.356756      4.824255
  C      -7.343155     -2.017967      3.990555
  N      -8.469565     -1.489086      4.441279
  C      -9.442476     -1.241751      3.529330
  N      -9.429572     -1.511153      2.237232
  C      -8.258646     -2.036021      1.756170
  C      -8.119245     -2.334099      0.380370
  C      -6.900045     -2.800916     -0.080721
  C      -5.837197     -2.966321      0.829701
  N      -5.934342     -2.732998      2.137325
  C      -7.130090     -2.277887      2.592880
  H      -4.826246      5.463714      3.907891
  H      -5.386967      3.867338      3.356418
  H      -6.416852      5.382791      5.837915
  H      -7.219465      5.268260      4.269307
  H      -8.234222      3.669541      5.863087
  H      -6.628370      2.922235      6.171619
  H     -11.528915      3.656810      3.468856
  H     -10.328526      1.530994     -0.480092
  H      -8.166566      0.426992     -1.222538
  H      -6.272096      0.294152      0.373333
  H      -1.101403     -0.828015      4.767931
  H      -2.846000     -0.933125      4.566898
  H      -0.820482     -0.696158      2.455621
  H      -1.948523      0.679804      2.372189
  H      -3.890044     -0.843491      2.429948
  H      -2.816967     -2.258778      2.594623
  H      -4.474834      2.534474      0.043701
  H      -4.669985      0.739296     -4.234065
  H      -4.072233     -1.548686     -5.141983
  H      -3.154528     -3.264458     -3.581988
  H      -6.353424      0.241137      5.623387
  H      -6.686653      0.431217      7.355533
  H      -4.555228     -1.545240      6.406553
  H      -5.446536     -1.552721      7.937870
  H      -7.588570     -1.987426      6.468283
  H      -6.397449     -3.321082      6.621746
  H     -10.344952     -0.763337      3.924052
  H      -8.972693     -2.174042     -0.279084
  H      -6.743531     -3.026337     -1.136900
  H      -4.859101     -3.296367      0.467098
  N      -4.830753      1.339510      3.774129
  H      -5.544198      1.203040      3.024980
97
Coordinates from ORCA-job orca E -6477.760341774290
  N      -4.181877      3.819758      5.054784
  Mo     -3.892122      1.843581      5.168104
  N      -4.791605      1.043034      6.720704
  C      -4.192885      1.145208      8.049074
  C      -3.441209      2.464745      8.175528
  N      -2.607814      2.683433      6.970562
  C      -2.385404      4.115543      6.677564
  C      -3.644222      4.710339      6.076260
  C      -1.334615      1.924527      7.005117
  C      -0.955986      1.559810      5.573279
  N      -2.124538      0.976315      4.928183
  H      -3.403823      5.695568      5.633379
  H      -4.392196      4.908623      6.870492
  H      -1.570362      4.174239      5.942688
  H      -2.069904      4.663961      7.583909
  H      -0.117541      0.843763      5.583757
  H      -0.599170      2.455515      5.031260
  H      -1.509701      0.999458      7.571439
  H      -0.548450      2.505917      7.520881
  H      -4.978433      1.105067      8.826490
  H      -3.513383      0.292618      8.244914
  H      -4.169228      3.285944      8.228903
  H      -2.826216      2.493238      9.093018
  C      -5.212032      4.466299      4.238394
  C      -6.553239      4.721787      4.952351
  C      -7.246962      3.457149      5.439665
  O      -7.378447      2.518951      4.348109
  C      -8.457734      2.583569      3.554496
  N      -9.553439      3.225402      3.936122
  C     -10.594993      3.209226      3.069262
  N     -10.644424      2.667401      1.866157
  C      -9.500672      2.034177      1.450942
  C      -9.421403      1.474411      0.156719
  C      -8.244314      0.851386     -0.224367
  C      -7.175510      0.777644      0.685620
  N      -7.196807      1.303731      1.910150
  C      -8.348790      1.934081      2.285345
  C      -1.961974     -0.328591      4.292743
  C      -1.823587     -0.304289      2.749525
  C      -2.892194     -1.216631      2.166577
  O      -2.805381     -1.423704      0.731403
  C      -3.328676     -0.481642     -0.057610
  N      -3.655124      0.705696      0.431335
  C      -4.179432      1.608893     -0.431640
  N      -4.410600      1.461921     -1.722835
  C      -4.087890      0.232607     -2.240061
  C      -4.313883     -0.046798     -3.606744
  C      -3.997502     -1.303215     -4.090687
  C      -3.461180     -2.265598     -3.208906
  N      -3.227992     -2.046734     -1.918844
  C      -3.533168     -0.812350     -1.441614
  C      -5.919563      0.120292      6.632431
  C      -5.532142     -1.347755      6.871485
  C      -6.538723     -2.311999      6.269931
  O      -6.328754     -2.373421      4.833578
  C      -7.325637     -2.036539      3.999718
  N      -8.453743     -1.511432      4.450590
  C      -9.425893     -1.262816      3.538053
  N      -9.410148     -1.525519      2.244651
  C      -8.238035     -2.048192      1.763615
  C      -8.096197     -2.340426      0.386817
  C      -6.876812     -2.807275     -0.073692
  C      -5.816280     -2.978523      0.838619
  N      -5.915380     -2.749283      2.146647
  C      -7.111277     -2.293515      2.601567
  H      -4.822594      5.442365      3.889674
  H      -5.389125      3.842943      3.353267
  H      -6.411539      5.384923      5.821778
  H      -7.217245      5.259083      4.255772
  H      -8.233675      3.677515      5.866569
  H      -6.628685      2.928588      6.177831
  H     -11.498815      3.720738      3.416579
  H     -10.286150      1.549131     -0.503379
  H      -8.130702      0.412065     -1.215771
  H      -6.256256      0.263765      0.401391
  H      -1.088889     -0.832081      4.741867
  H      -2.834011     -0.952925      4.550338
  H      -0.823759     -0.636617      2.431412
  H      -1.978905      0.719202      2.387640
  H      -3.889847     -0.827818      2.409343
  H      -2.804377     -2.233169      2.572909
  H      -4.456256      2.568056      0.017280
  H      -4.736196      0.735515     -4.239222
  H      -4.158206     -1.560968     -5.138624
  H      -3.213087     -3.264477     -3.581464
  H      -6.359575      0.226462      5.633996
  H      -6.696683      0.413689      7.365648
  H      -4.546309     -1.542635      6.417924
  H      -5.439260     -1.560887      7.948355
  H      -7.575383     -2.014561      6.476215
  H      -6.371824     -3.336886      6.631549
  H     -10.330630     -0.789715      3.934137
  H      -8.948354     -2.176550     -0.273484
  H      -6.717346     -3.028273     -1.130378
  H      -4.838723     -3.310605      0.476325
  N      -4.832268      1.323601      3.784352
  H      -5.552539      1.192698      3.038807
97
Coordinates from ORCA-job orca E -6477.760719274748
  N      -4.183585      3.806246      5.048595
  Mo     -3.900611      1.828908      5.179536
  N      -4.808483      1.044801      6.735291
  C      -4.217556      1.161932      8.065646
  C      -3.463322      2.481258      8.179024
  N      -2.620580      2.679586      6.976837
  C      -2.385188      4.106062      6.667727
  C      -3.638502      4.704939      6.058681
  C      -1.353774      1.911098      7.027227
  C      -0.967219      1.527067      5.602697
  N      -2.137145      0.951273      4.952423
  H      -3.389214      5.682371      5.603635
  H      -4.384813      4.919963      6.850084
  H      -1.569454      4.148228      5.932481
  H      -2.065047      4.661919      7.567925
  H      -0.139492      0.798958      5.630915
  H      -0.590700      2.411121      5.054452
  H      -1.539840      0.993966      7.602710
  H      -0.565971      2.491636      7.541335
  H      -5.007848      1.132445      8.838688
  H      -3.540645      0.310530      8.275785
  H      -4.189514      3.304926      8.212826
  H      -2.855284      2.522424      9.100638
  C      -5.210794      4.449857      4.226226
  C      -6.549962      4.720592      4.938318
  C      -7.248306      3.464661      5.441453
  O      -7.382317      2.512358      4.362826
  C      -8.444670      2.590066      3.547683
  N      -9.536785      3.252776      3.904213
  C     -10.562378      3.245863      3.018572
  N     -10.599319      2.692915      1.819814
  C      -9.457970      2.039383      1.430247
  C      -9.363909      1.467048      0.142423
  C      -8.188317      0.826302     -0.213868
  C      -7.135479      0.748593      0.714112
  N      -7.171259      1.285339      1.933506
  C      -8.322067      1.931499      2.285228
  C      -1.969007     -0.337037      4.284591
  C      -1.838385     -0.276842      2.741304
  C      -2.899036     -1.190478      2.145210
  O      -2.807129     -1.388559      0.709206
  C      -3.336008     -0.447109     -0.077367
  N      -3.653605      0.743197      0.410662
  C      -4.184703      1.644200     -0.450658
  N      -4.433023      1.491742     -1.738028
  C      -4.119472      0.259636     -2.253805
  C      -4.364166     -0.025680     -3.616043
  C      -4.055783     -1.284680     -4.098495
  C      -3.508472     -2.243501     -3.219655
  N      -3.258224     -2.019329     -1.933694
  C      -3.556149     -0.782608     -1.457726
  C      -5.928394      0.111996      6.647527
  C      -5.525518     -1.352230      6.885553
  C      -6.521075     -2.328129      6.284378
  O      -6.311742     -2.388363      4.847643
  C      -7.311129     -2.055944      4.015010
  N      -8.440933     -1.536145      4.467753
  C      -9.414375     -1.288546      3.556467
  N      -9.398147     -1.546139      2.262071
  C      -8.225200     -2.065670      1.779368
  C      -8.083752     -2.354469      0.401780
  C      -6.864049     -2.818645     -0.060554
  C      -5.802774     -2.990237      0.850927
  N      -5.901335     -2.763838      2.159482
  C      -7.097725     -2.310826      2.616251
  H      -4.816372      5.419727      3.865954
  H      -5.391831      3.817877      3.347979
  H      -6.404541      5.393224      5.799818
  H      -7.212087      5.252792      4.236172
  H      -8.233855      3.693888      5.866596
  H      -6.631169      2.942741      6.185212
  H     -11.463833      3.775222      3.344672
  H     -10.216350      1.547374     -0.532875
  H      -8.063054      0.377431     -1.199504
  H      -6.217217      0.222103      0.450296
  H      -1.090233     -0.843870      4.718277
  H      -2.835638     -0.972707      4.531841
  H      -0.836278     -0.588122      2.409766
  H      -2.010843      0.752192      2.403653
  H      -3.899909     -0.809028      2.387039
  H      -2.807640     -2.209192      2.545508
  H      -4.451609      2.607250     -0.004290
  H      -4.793884      0.754348     -4.246365
  H      -4.230918     -1.546969     -5.142988
  H      -3.265973     -3.244222     -3.590973
  H      -6.369899      0.213933      5.649333
  H      -6.707669      0.398094      7.381185
  H      -4.537509     -1.535304      6.431741
  H      -5.430002     -1.565158      7.962260
  H      -7.561043     -2.042845      6.490990
  H      -6.341851     -3.350851      6.646214
  H     -10.321182     -0.821946      3.955325
  H      -8.936606     -2.189526     -0.257376
  H      -6.703863     -3.036195     -1.117852
  H      -4.825231     -3.320157      0.486685
  N      -4.840412      1.307018      3.797584
  H      -5.568698      1.176954      3.057594
97
Coordinates from ORCA-job orca E -6477.761043750715
  N      -4.185359      3.791628      5.041398
  Mo     -3.908406      1.813881      5.189895
  N      -4.822838      1.045900      6.749735
  C      -4.237688      1.177972      8.081037
  C      -3.481116      2.497010      8.180539
  N      -2.630184      2.675566      6.980863
  C      -2.383583      4.096331      6.655454
  C      -3.632598      4.698254      6.040008
  C      -1.369463      1.898510      7.044995
  C      -0.977390      1.495416      5.627319
  N      -2.149034      0.926580      4.973081
  H      -3.375508      5.668039      5.573159
  H      -4.376809      4.928894      6.828908
  H      -1.568552      4.122614      5.918682
  H      -2.057779      4.659848      7.548865
  H      -0.159874      0.756412      5.671284
  H      -0.583143      2.367904      5.072648
  H      -1.564662      0.989393      7.630006
  H      -0.579452      2.478619      7.556089
  H      -5.031544      1.158984      8.850724
  H      -3.563052      0.328012      8.304418
  H      -4.205718      3.322442      8.194747
  H      -2.879589      2.551462      9.105730
  C      -5.209842      4.432105      4.213326
  C      -6.547019      4.718007      4.922981
  C      -7.251880      3.470464      5.438358
  O      -7.388602      2.506044      4.370986
  C      -8.432553      2.599414      3.533407
  N      -9.518037      3.286335      3.864723
  C     -10.527609      3.290269      2.961171
  N     -10.555084      2.724592      1.767904
  C      -9.419791      2.046118      1.404239
  C      -9.314919      1.457706      0.124493
  C      -8.144654      0.793217     -0.206279
  C      -7.107786      0.709583      0.738527
  N      -7.154318      1.260322      1.951406
  C      -8.300070      1.928312      2.279122
  C      -1.976377     -0.346530      4.276349
  C      -1.849949     -0.254783      2.734197
  C      -2.903137     -1.168936      2.125393
  O      -2.805817     -1.356440      0.688522
  C      -3.341144     -0.414026     -0.092733
  N      -3.653754      0.775955      0.399334
  C      -4.194444      1.676647     -0.456421
  N      -4.457868      1.523866     -1.740667
  C      -4.149110      0.292284     -2.260334
  C      -4.409831      0.006674     -3.619540
  C      -4.105235     -1.251782     -4.105770
  C      -3.545521     -2.209597     -3.233625
  N      -3.280471     -1.985287     -1.950708
  C      -3.575090     -0.749196     -1.470864
  C      -5.935607      0.103843      6.664555
  C      -5.518841     -1.356842      6.901794
  C      -6.504505     -2.343824      6.302109
  O      -6.296983     -2.403824      4.864905
  C      -7.298438     -2.074721      4.033225
  N      -8.429325     -1.558170      4.487202
  C      -9.403457     -1.310759      3.576726
  N      -9.386545     -1.564206      2.281429
  C      -8.213559     -2.083028      1.797952
  C      -8.072622     -2.370280      0.419952
  C      -6.853304     -2.834808     -0.043295
  C      -5.791615     -3.006823      0.867638
  N      -5.889525     -2.781323      2.176421
  C      -7.085909     -2.329081      2.634299
  H      -4.810627      5.395387      3.840799
  H      -5.395066      3.791321      3.342326
  H      -6.398469      5.398853      5.777476
  H      -7.205977      5.246444      4.215112
  H      -8.236487      3.708898      5.860894
  H      -6.637723      2.953032      6.187665
  H     -11.424089      3.840552      3.265676
  H     -10.154903      1.545568     -0.565347
  H      -8.010612      0.332048     -1.184976
  H      -6.192881      0.167204      0.495865
  H      -1.094735     -0.857849      4.698602
  H      -2.840057     -0.989893      4.512974
  H      -0.845666     -0.548067      2.393300
  H      -2.035685      0.778600      2.416980
  H      -3.907084     -0.794224      2.365914
  H      -2.808968     -2.190138      2.518757
  H      -4.454278      2.640845     -0.008657
  H      -4.848375      0.786089     -4.244534
  H      -4.292658     -1.514285     -5.148075
  H      -3.305408     -3.209799     -3.607939
  H      -6.380269      0.201939      5.667426
  H      -6.715397      0.383547      7.399962
  H      -4.529205     -1.529824      6.447520
  H      -5.420458     -1.568780      7.978463
  H      -7.547252     -2.069886      6.509954
  H      -6.313329     -3.364248      6.664245
  H     -10.311424     -0.847821      3.977433
  H      -8.925996     -2.204032     -0.238287
  H      -6.693141     -3.051341     -1.100805
  H      -4.814076     -3.335710      0.502243
  N      -4.850553      1.290013      3.812167
  H      -5.589496      1.159147      3.079407
97
Coordinates from ORCA-job orca E -6477.761307279453
  N      -4.189631      3.776081      5.032740
  Mo     -3.915187      1.799082      5.196340
  N      -4.834531      1.045129      6.760173
  C      -4.253677      1.191296      8.091793
  C      -3.496271      2.510631      8.178479
  N      -2.638886      2.672914      6.981015
  C      -2.384838      4.088708      6.640935
  C      -3.631445      4.690715      6.020706
  C      -1.382411      1.890670      7.056632
  C      -0.985943      1.470007      5.645475
  N      -2.158483      0.905172      4.989192
  H      -3.369896      5.654133      5.543430
  H      -4.373857      4.932924      6.807684
  H      -1.571463      4.102210      5.902009
  H      -2.054191      4.659672      7.527777
  H      -0.176426      0.722997      5.703162
  H      -0.578323      2.332101      5.084010
  H      -1.583409      0.988878      7.650891
  H      -0.590840      2.471982      7.563717
  H      -5.050042      1.181248      8.859009
  H      -3.580399      0.343279      8.326598
  H      -4.220505      3.336296      8.175560
  H      -2.900380      2.577673      9.106429
  C      -5.212706      4.411337      4.199704
  C      -6.547665      4.711285      4.907704
  C      -7.260511      3.472993      5.434803
  O      -7.401181      2.497420      4.378468
  C      -8.425565      2.610425      3.518537
  N      -9.500429      3.325898      3.824475
  C     -10.491403      3.348149      2.901153
  N     -10.509995      2.773387      1.711867
  C      -9.384454      2.065811      1.374310
  C      -9.269219      1.465193      0.101207
  C      -8.107307      0.773323     -0.203670
  C      -7.088794      0.677242      0.759090
  N      -7.145854      1.238095      1.967150
  C      -8.284027      1.930375      2.270919
  C      -1.981300     -0.356379      4.271674
  C      -1.856849     -0.241359      2.731265
  C      -2.905695     -1.153529      2.112003
  O      -2.807754     -1.328253      0.673474
  C      -3.349499     -0.383257     -0.100705
  N      -3.657946      0.805530      0.396993
  C      -4.207092      1.707751     -0.452078
  N      -4.483245      1.557058     -1.733710
  C      -4.178071      0.327232     -2.259260
  C      -4.451383      0.044526     -3.616588
  C      -4.148902     -1.211981     -4.108841
  C      -3.578568     -2.170662     -3.244469
  N      -3.301799     -1.949062     -1.963714
  C      -3.594601     -0.714941     -1.477775
  C      -5.939076      0.092959      6.678827
  C      -5.508384     -1.363606      6.916699
  C      -6.485012     -2.360707      6.319201
  O      -6.278579     -2.422160      4.881994
  C      -7.281131     -2.094259      4.051178
  N      -8.410875     -1.576583      4.506631
  C      -9.385947     -1.329053      3.597567
  N      -9.371512     -1.584025      2.302501
  C      -8.200651     -2.106466      1.818028
  C      -8.063467     -2.398195      0.440579
  C      -6.846462     -2.867810     -0.023888
  C      -5.782889     -3.037844      0.884927
  N      -5.876847     -2.807310      2.193187
  C      -7.071630     -2.352202      2.652658
  H      -4.810300      5.368595      3.815124
  H      -5.401755      3.761260      3.336356
  H      -6.395372      5.400178      5.754944
  H      -7.203696      5.235806      4.194320
  H      -8.244323      3.722232      5.853198
  H      -6.651259      2.959213      6.190584
  H     -11.379793      3.922712      3.183628
  H     -10.094467      1.565896     -0.604385
  H      -7.965378      0.301340     -1.175995
  H      -6.179937      0.115655      0.537937
  H      -1.098672     -0.871747      4.686763
  H      -2.843930     -1.003809      4.499838
  H      -0.851201     -0.522344      2.384327
  H      -2.050629      0.795083      2.428950
  H      -3.911148     -0.784320      2.354829
  H      -2.809072     -2.177774      2.496699
  H      -4.460288      2.672485     -0.001678
  H      -4.897428      0.824635     -4.235295
  H      -4.345892     -1.472239     -5.149885
  H      -3.339674     -3.169312     -3.623544
  H      -6.387318      0.186112      5.682861
  H      -6.719162      0.366329      7.416142
  H      -4.517462     -1.527970      6.462093
  H      -5.407372     -1.573286      7.993543
  H      -7.530038     -2.096025      6.527703
  H      -6.283837     -3.378648      6.682741
  H     -10.293314     -0.866767      3.999791
  H      -8.917928     -2.231382     -0.215936
  H      -6.689456     -3.088855     -1.080880
  H      -4.806706     -3.368842      0.518145
  N      -4.861021      1.271093      3.824092
  H      -5.610692      1.135306      3.099697
97
Coordinates from ORCA-job orca E -6477.761499954628
  N      -4.190421      3.754456      5.012937
  Mo     -3.922057      1.778860      5.200403
  N      -4.845936      1.044447      6.771396
  C      -4.267632      1.207303      8.102136
  C      -3.508505      2.526175      8.172802
  N      -2.645513      2.668851      6.976958
  C      -2.384000      4.078253      6.617933
  C      -3.627263      4.678964      5.989160
  C      -1.393644      1.880878      7.064756
  C      -0.994207      1.440550      5.660368
  N      -2.167837      0.877878      5.003328
  H      -3.359272      5.634179      5.499212
  H      -4.369203      4.936167      6.771748
  H      -1.571506      4.076598      5.877848
  H      -2.049036      4.659430      7.496550
  H      -0.192121      0.686486      5.731477
  H      -0.574442      2.291698      5.090874
  H      -1.600294      0.987587      7.669902
  H      -0.599997      2.463942      7.566645
  H      -5.065459      1.208403      8.867934
  H      -3.596058      0.361433      8.349597
  H      -4.231688      3.352443      8.151903
  H      -2.917619      2.607249      9.102887
  C      -5.208218      4.385984      4.170996
  C      -6.539884      4.702956      4.876755
  C      -7.261144      3.473718      5.414835
  O      -7.407765      2.486005      4.370182
  C      -8.415157      2.617287      3.491776
  N      -9.477637      3.359167      3.778389
  C     -10.456533      3.395138      2.843123
  N     -10.475181      2.807508      1.660237
  C      -9.362003      2.071901      1.342245
  C      -9.247913      1.453711      0.077702
  C      -8.097007      0.735783     -0.208928
  C      -7.087772      0.633619      0.762168
  N      -7.144634      1.208929      1.964208
  C      -8.273130      1.924271      2.251558
  C      -1.988447     -0.375013      4.270116
  C      -1.860708     -0.241447      2.732231
  C      -2.906698     -1.148461      2.101481
  O      -2.808172     -1.305932      0.661043
  C      -3.354468     -0.352733     -0.100044
  N      -3.655154      0.832186      0.411595
  C      -4.210760      1.743347     -0.423763
  N      -4.501072      1.604078     -1.703480
  C      -4.202587      0.378965     -2.243724
  C      -4.489736      0.109495     -3.600910
  C      -4.192151     -1.142050     -4.108418
  C      -3.612813     -2.108999     -3.259200
  N      -3.323490     -1.900035     -1.979159
  C      -3.611819     -0.670854     -1.478142
  C      -5.945437      0.085629      6.697884
  C      -5.505450     -1.367277      6.941410
  C      -6.474098     -2.374694      6.347956
  O      -6.268127     -2.440939      4.910862
  C      -7.270295     -2.115342      4.078206
  N      -8.401996     -1.599163      4.531203
  C      -9.374439     -1.350562      3.619488
  N      -9.354502     -1.600452      2.323437
  C      -8.182512     -2.123025      1.842125
  C      -8.040781     -2.411885      0.464505
  C      -6.823290     -2.884269      0.003681
  C      -5.763558     -3.058635      0.916091
  N      -5.861221     -2.829208      2.224284
  C      -7.056839     -2.372563      2.680364
  H      -4.799881      5.334888      3.772250
  H      -5.401490      3.725701      3.316468
  H      -6.382762      5.399058      5.717178
  H      -7.192366      5.224952      4.158278
  H      -8.243668      3.733852      5.829848
  H      -6.656390      2.963383      6.176524
  H     -11.334718      3.993032      3.108840
  H     -10.064547      1.562990     -0.636654
  H      -7.955414      0.250324     -1.174688
  H      -6.185632      0.056625      0.553719
  H      -1.107742     -0.896517      4.681700
  H      -2.852734     -1.023043      4.489832
  H      -0.853550     -0.515632      2.384029
  H      -2.056108      0.797828      2.440566
  H      -3.912439     -0.783194      2.348490
  H      -2.809766     -2.177118      2.474211
  H      -4.455262      2.706100      0.036339
  H      -4.941910      0.895675     -4.207442
  H      -4.399623     -1.392141     -5.149970
  H      -3.377388     -3.103777     -3.650619
  H      -6.397939      0.171895      5.703188
  H      -6.724433      0.357903      7.436710
  H      -4.512986     -1.526972      6.488431
  H      -5.403628     -1.571476      8.019293
  H      -7.521176     -2.118051      6.556136
  H      -6.263760     -3.389422      6.715241
  H     -10.283553     -0.889497      4.019561
  H      -8.892583     -2.241391     -0.194599
  H      -6.663617     -3.104826     -1.053040
  H      -4.786986     -3.392742      0.552699
  N      -4.874573      1.244994      3.835489
  H      -5.636893      1.108988      3.121411
97
Coordinates from ORCA-job orca E -6477.761671448097
  N      -4.194382      3.739115      4.999478
  Mo     -3.926923      1.765300      5.201269
  N      -4.854139      1.043046      6.776764
  C      -4.277293      1.217131      8.106672
  C      -3.518239      2.536232      8.167478
  N      -2.652502      2.667961      6.972751
  C      -2.387919      4.073429      6.601531
  C      -3.630058      4.670917      5.968073
  C      -1.402668      1.878225      7.068132
  C      -1.000080      1.424905      5.668757
  N      -2.173240      0.862258      5.011023
  H      -3.360564      5.621536      5.470224
  H      -4.371916      4.935158      6.748291
  H      -1.576661      4.063087      5.860135
  H      -2.050480      4.661656      7.474470
  H      -0.202413      0.667053      5.749917
  H      -0.572964      2.268774      5.093689
  H      -1.611469      0.990428      7.680588
  H      -0.608288      2.463619      7.566072
  H      -5.075989      1.225141      8.871584
  H      -3.606675      0.372862      8.362307
  H      -4.241754      3.361892      8.136557
  H      -2.930210      2.626057      9.098530
  C      -5.210757      4.365115      4.152109
  C      -6.540287      4.695295      4.855931
  C      -7.269837      3.477098      5.408330
  O      -7.422639      2.475054      4.378377
  C      -8.408516      2.621615      3.477124
  N      -9.458881      3.391412      3.733916
  C     -10.414725      3.443618      2.775805
  N     -10.420789      2.845703      1.597637
  C      -9.318583      2.081140      1.310850
  C      -9.189122      1.451044      0.053691
  C      -8.046403      0.707914     -0.201950
  C      -7.061058      0.593038      0.791653
  N      -7.133499      1.178135      1.988392
  C      -8.254193      1.916811      2.245939
  C      -1.987807     -0.383211      4.266267
  C      -1.858808     -0.234727      2.730475
  C      -2.900596     -1.139824      2.090220
  O      -2.804837     -1.279812      0.647753
  C      -3.359223     -0.322106     -0.102169
  N      -3.662825      0.857227      0.420502
  C      -4.227521      1.772424     -0.404645
  N      -4.524843      1.641228     -1.683577
  C      -4.223145      0.422139     -2.235200
  C      -4.516064      0.162314     -3.593054
  C      -4.213380     -1.082894     -4.112744
  C      -3.623160     -2.053251     -3.274852
  N      -3.328443     -1.853272     -1.994677
  C      -3.622009     -0.630294     -1.481598
  C      -5.946395      0.075707      6.709399
  C      -5.495800     -1.373678      6.954251
  C      -6.459319     -2.388363      6.365039
  O      -6.258817     -2.456742      4.927393
  C      -7.265869     -2.132037      4.100201
  N      -8.394586     -1.616026      4.560744
  C      -9.374175     -1.370622      3.656058
  N      -9.364853     -1.625428      2.360970
  C      -8.196774     -2.149315      1.872055
  C      -8.068083     -2.447440      0.495218
  C      -6.854291     -2.920976      0.025797
  C      -5.785527     -3.086724      0.928953
  N      -5.870690     -2.849696      2.236754
  C      -7.063004     -2.392898      2.701504
  H      -4.799816      5.308395      3.742785
  H      -5.406941      3.696134      3.305050
  H      -6.378745      5.399759      5.688360
  H      -7.190480      5.212645      4.132108
  H      -8.251266      3.750387      5.817663
  H      -6.670877      2.972328      6.178266
  H     -11.283161      4.066293      3.015304
  H      -9.986224      1.572854     -0.680362
  H      -7.892502      0.213897     -1.161480
  H      -6.164826     -0.001312      0.607020
  H      -1.106510     -0.906275      4.674578
  H      -2.850868     -1.034988      4.479315
  H      -0.850089     -0.501404      2.380769
  H      -2.057837      0.806207      2.447298
  H      -3.907610     -0.783091      2.344171
  H      -2.797371     -2.172202      2.450720
  H      -4.471310      2.732102      0.062615
  H      -4.976278      0.950811     -4.190423
  H      -4.424874     -1.325480     -5.155248
  H      -3.383254     -3.043010     -3.676122
  H      -6.403929      0.156526      5.716571
  H      -6.724097      0.343996      7.451025
  H      -4.503353     -1.527770      6.499277
  H      -5.390018     -1.575262      8.032240
  H      -7.507259     -2.138056      6.576522
  H      -6.240876     -3.400962      6.733427
  H     -10.280772     -0.910362      4.061857
  H      -8.926780     -2.283750     -0.156533
  H      -6.705156     -3.148955     -1.030845
  H      -4.811978     -3.421490      0.558496
  N      -4.885221      1.226558      3.842989
  H      -5.656594      1.085757      3.137995
97
Coordinates from ORCA-job orca E -6477.761830390901
  N      -4.196433      3.719309      4.979723
  Mo     -3.933768      1.747482      5.199773
  N      -4.864331      1.040161      6.781115
  C      -4.287591      1.225038      8.109549
  C      -3.526772      2.543455      8.160000
  N      -2.659808      2.663526      6.965202
  C      -2.391526      4.064612      6.581146
  C      -3.631653      4.658713      5.940965
  C      -1.412113      1.871359      7.067302
  C      -1.008080      1.404977      5.672540
  N      -2.181346      0.841021      5.016078
  H      -3.359620      5.604148      5.434875
  H      -4.374185      4.931027      6.717610
  H      -1.580246      4.045346      5.839966
  H      -2.052838      4.660292      7.448473
  H      -0.213867      0.644483      5.762435
  H      -0.575908      2.242055      5.091320
  H      -1.623106      0.989179      7.687004
  H      -0.616429      2.458698      7.560783
  H      -5.086443      1.240481      8.874228
  H      -3.618478      0.381872      8.372672
  H      -4.249350      3.369704      8.121780
  H      -2.939829      2.640162      9.091002
  C      -5.208135      4.341600      4.123805
  C      -6.534745      4.691771      4.823152
  C      -7.276534      3.488248      5.389998
  O      -7.439370      2.474768      4.373059
  C      -8.404333      2.639852      3.451523
  N      -9.438706      3.439094      3.682266
  C     -10.375173      3.507035      2.706196
  N     -10.376842      2.895415      1.534903
  C      -9.289806      2.099992      1.275282
  C      -9.156135      1.450051      0.028727
  C      -8.027450      0.676331     -0.198756
  C      -7.058769      0.554601      0.809855
  N      -7.136257      1.156774      1.997924
  C      -8.245038      1.921376      2.229666
  C      -1.993744     -0.401678      4.266944
  C      -1.858574     -0.245917      2.732414
  C      -2.903984     -1.140618      2.083016
  O      -2.816253     -1.258656      0.638062
  C      -3.376337     -0.291405     -0.095862
  N      -3.680040      0.880214      0.443232
  C      -4.251418      1.804149     -0.367309
  N      -4.555694      1.688174     -1.645982
  C      -4.253782      0.477224     -2.214496
  C      -4.552883      0.234141     -3.574084
  C      -4.248779     -1.003103     -4.111447
  C      -3.651105     -1.982251     -3.289229
  N      -3.350573     -1.797917     -2.008118
  C      -3.645522     -0.582741     -1.477761
  C      -5.951260      0.066618      6.722258
  C      -5.490675     -1.378364      6.976316
  C      -6.446744     -2.403781      6.393664
  O      -6.245661     -2.479702      4.956580
  C      -7.250856     -2.156325      4.126573
  N      -8.378708     -1.635375      4.583344
  C      -9.355238     -1.389379      3.675898
  N      -9.344275     -1.648610      2.381686
  C      -8.177501     -2.178880      1.896908
  C      -8.047047     -2.482332      0.521354
  C      -6.834756     -2.964495      0.056490
  C      -5.768303     -3.129576      0.962117
  N      -5.854348     -2.885419      2.268678
  C      -7.046194     -2.423279      2.729460
  H      -4.790492      5.276769      3.702947
  H      -5.409025      3.663002      3.285595
  H      -6.366361      5.404554      5.646921
  H      -7.180366      5.206500      4.093564
  H      -8.255581      3.777591      5.794306
  H      -6.684621      2.986680      6.167362
  H     -11.230615      4.155292      2.923162
  H      -9.938721      1.580040     -0.719293
  H      -7.871885      0.163939     -1.148315
  H      -6.173160     -0.061384      0.645858
  H      -1.114925     -0.927840      4.676604
  H      -2.858841     -1.052683      4.473859
  H      -0.850132     -0.515904      2.384367
  H      -2.050363      0.797524      2.453775
  H      -3.909411     -0.787463      2.348348
  H      -2.799263     -2.178439      2.427258
  H      -4.493418      2.758085      0.111866
  H      -5.018671      1.028811     -4.158709
  H      -4.464714     -1.232876     -5.155889
  H      -3.409744     -2.965704     -3.704726
  H      -6.412203      0.138351      5.730326
  H      -6.728463      0.334865      7.464400
  H      -4.496924     -1.528958      6.523006
  H      -5.384099     -1.571937      8.055650
  H      -7.496331     -2.159893      6.604204
  H      -6.220656     -3.412372      6.768301
  H     -10.262101     -0.927342      4.078672
  H      -8.902948     -2.316047     -0.133338
  H      -6.685182     -3.197468     -0.998932
  H      -4.795400     -3.469932      0.595235
  N      -4.898934      1.202113      3.850578
  H      -5.679009      1.058155      3.153727
97
Coordinates from ORCA-job orca E -6477.762017402191
  N      -4.189001      3.694188      4.947317
  Mo     -3.936618      1.725166      5.195989
  N      -4.873612      1.041307      6.785121
  C      -4.297726      1.239469      8.111870
  C      -3.531711      2.555180      8.148953
  N      -2.663682      2.658479      6.953975
  C      -2.389798      4.053608      6.552747
  C      -3.626263      4.643051      5.901058
  C      -1.419502      1.861629      7.066000
  C      -1.013179      1.379284      5.677126
  N      -2.186304      0.813656      5.021638
  H      -3.350263      5.582089      5.385408
  H      -4.371342      4.925428      6.671504
  H      -1.576579      4.022664      5.814091
  H      -2.051461      4.659360      7.413185
  H      -0.222767      0.616152      5.777621
  H      -0.575203      2.208576      5.089141
  H      -1.635415      0.986620      7.694045
  H      -0.622127      2.450300      7.555176
  H      -5.097574      1.266890      8.875263
  H      -3.632930      0.396381      8.386006
  H      -4.250825      3.384181      8.102848
  H      -2.945110      2.658720      9.079435
  C      -5.192885      4.310926      4.077455
  C      -6.518609      4.683458      4.766106
  C      -7.272654      3.496326      5.350950
  O      -7.443782      2.464946      4.352967
  C      -8.389146      2.635502      3.411377
  N      -9.412519      3.456292      3.612928
  C     -10.330341      3.527021      2.619540
  N     -10.323612      2.897280      1.457785
  C      -9.246790      2.079086      1.228303
  C      -9.103820      1.407387     -0.005742
  C      -7.983726      0.612590     -0.202815
  C      -7.032454      0.492702      0.822133
  N      -7.119575      1.114461      1.999532
  C      -8.220839      1.897955      2.202424
  C      -1.999461     -0.427381      4.269806
  C      -1.857107     -0.264386      2.736392
  C      -2.911137     -1.141983      2.077541
  O      -2.834688     -1.232223      0.630233
  C      -3.395177     -0.247401     -0.080379
  N      -3.689670      0.914451      0.484073
  C      -4.261253      1.857538     -0.303606
  N      -4.573776      1.769176     -1.582566
  C      -4.281141      0.568714     -2.177311
  C      -4.588864      0.355424     -3.539968
  C      -4.293793     -0.871824     -4.104611
  C      -3.696543     -1.870739     -3.306274
  N      -3.388099     -1.714578     -2.023261
  C      -3.674123     -0.509296     -1.466241
  C      -5.959314      0.066084      6.737626
  C      -5.494518     -1.374911      7.006439
  C      -6.446257     -2.409618      6.433430
  O      -6.246396     -2.496280      4.996824
  C      -7.253284     -2.178761      4.166381
  N      -8.382637     -1.660532      4.622621
  C      -9.360937     -1.421251      3.715425
  N      -9.350275     -1.684784      2.422141
  C      -8.182170     -2.212480      1.937944
  C      -8.052014     -2.520128      0.563379
  C      -6.838131     -2.998828      0.098584
  C      -5.769658     -3.154771      1.003241
  N      -5.855175     -2.906747      2.309237
  C      -7.048944     -2.449429      2.770032
  H      -4.766188      5.235898      3.643519
  H      -5.396300      3.620475      3.249645
  H      -6.346419      5.407782      5.578907
  H      -7.157696      5.192155      4.026834
  H      -8.249804      3.802822      5.747500
  H      -6.688140      3.002408      6.138687
  H     -11.176572      4.194878      2.811438
  H      -9.871650      1.538028     -0.768727
  H      -7.821365      0.083303     -1.141939
  H      -6.152419     -0.136593      0.679168
  H      -1.124281     -0.958668      4.680651
  H      -2.867895     -1.075875      4.470357
  H      -0.850351     -0.542716      2.389946
  H      -2.036445      0.782607      2.462968
  H      -3.912375     -0.788167      2.357866
  H      -2.809554     -2.186807      2.401209
  H      -4.496809      2.802352      0.196315
  H      -5.053992      1.164290     -4.105277
  H      -4.516494     -1.078910     -5.152354
  H      -3.462202     -2.846332     -3.743683
  H      -6.422351      0.126104      5.745922
  H      -6.735871      0.340893      7.478035
  H      -4.499859     -1.526235      6.555338
  H      -5.387770     -1.557709      8.087609
  H      -7.496888     -2.169602      6.643049
  H      -6.214375     -3.413695      6.816482
  H     -10.269516     -0.961756      4.117406
  H      -8.909166     -2.359796     -0.091119
  H      -6.689184     -3.233837     -0.956429
  H      -4.794885     -3.489957      0.636277
  N      -4.908066      1.169482      3.857340
  H      -5.694657      1.022563      3.166009
97
Coordinates from ORCA-job orca E -6477.762243152907
  N      -4.180431      3.663232      4.907085
  Mo     -3.943911      1.697740      5.190412
  N      -4.883908      1.042341      6.790989
  C      -4.305233      1.254595      8.114290
  C      -3.530762      2.565855      8.134565
  N      -2.666564      2.650018      6.936011
  C      -2.387337      4.038695      6.516224
  C      -3.620530      4.622137      5.852972
  C      -1.426066      1.847731      7.055089
  C      -1.021387      1.351010      5.670733
  N      -2.195900      0.781831      5.020396
  H      -3.341675      5.554824      5.327467
  H      -4.368000      4.914207      6.617333
  H      -1.571466      3.996391      5.781086
  H      -2.050133      4.655286      7.369395
  H      -0.233005      0.586813      5.778836
  H      -0.581505      2.173650      5.074967
  H      -1.646720      0.979324      7.690564
  H      -0.625859      2.436864      7.539149
  H      -5.104208      1.296378      8.878005
  H      -3.645774      0.410904      8.399152
  H      -4.244033      3.399846      8.084750
  H      -2.939880      2.674126      9.061876
  C      -5.173661      4.274607      4.020588
  C      -6.497771      4.673156      4.696510
  C      -7.263668      3.503717      5.301127
  O      -7.442833      2.454233      4.322769
  C      -8.370065      2.627447      3.362919
  N      -9.383941      3.465466      3.538462
  C     -10.286080      3.535931      2.530802
  N     -10.272289      2.889653      1.378210
  C      -9.204446      2.053092      1.175296
  C      -9.053929      1.361674     -0.047195
  C      -7.941323      0.550077     -0.217602
  C      -7.005442      0.432554      0.821476
  N      -7.100710      1.071576      1.988868
  C      -8.194523      1.871598      2.166123
  C      -2.010119     -0.459719      4.269842
  C      -1.854905     -0.292751      2.737175
  C      -2.920553     -1.147517      2.066798
  O      -2.854299     -1.207202      0.618220
  C      -3.411318     -0.199431     -0.063113
  N      -3.691647      0.948843      0.534744
  C      -4.264568      1.916252     -0.220585
  N      -4.588073      1.865377     -1.499204
  C      -4.308224      0.679830     -2.129023
  C      -4.628866      0.506289     -3.494336
  C      -4.349306     -0.707927     -4.094484
  C      -3.754647     -1.733262     -3.328639
  N      -3.433960     -1.614603     -2.044315
  C      -3.704222     -0.422238     -1.452846
  C      -5.973683      0.070935      6.759735
  C      -5.512179     -1.366822      7.052100
  C      -6.462460     -2.410128      6.492344
  O      -6.259943     -2.515448      5.057322
  C      -7.263518     -2.206102      4.219713
  N      -8.396801     -1.687231      4.665584
  C      -9.370274     -1.456549      3.750799
  N      -9.350208     -1.726908      2.458973
  C      -8.177660     -2.254658      1.985355
  C      -8.036747     -2.568171      0.613235
  C      -6.817652     -3.044218      0.158795
  C      -5.754754     -3.190999      1.071383
  N      -5.850785     -2.938692      2.375901
  C      -7.049760     -2.484602      2.826375
  H      -4.734916      5.187104      3.572626
  H      -5.380501      3.571155      3.204734
  H      -6.320693      5.409969      5.497191
  H      -7.129898      5.175318      3.947163
  H      -8.238659      3.826969      5.689995
  H      -6.685477      3.018891      6.099129
  H     -11.124185      4.219763      2.700841
  H      -9.808833      1.491444     -0.823132
  H      -7.773136      0.006305     -1.147456
  H      -6.129046     -0.205340      0.694472
  H      -1.139171     -0.994611      4.685070
  H      -2.881797     -1.106123      4.462376
  H      -0.850970     -0.586929      2.395836
  H      -2.014197      0.758554      2.467770
  H      -3.916188     -0.789048      2.361418
  H      -2.826813     -2.199701      2.368474
  H      -4.493483      2.846596      0.308591
  H      -5.092203      1.333895     -4.033401
  H      -4.582609     -0.884945     -5.145474
  H      -3.532952     -2.698704     -3.794354
  H      -6.437084      0.115688      5.767437
  H      -6.749203      0.360602      7.495472
  H      -4.516385     -1.525289      6.605939
  H      -5.408229     -1.533339      8.136172
  H      -7.513838     -2.169510      6.697406
  H      -6.229230     -3.408470      6.889295
  H     -10.281942     -0.994617      4.143674
  H      -8.889208     -2.413348     -0.048684
  H      -6.660172     -3.280832     -0.894604
  H      -4.774566     -3.519159      0.711977
  N      -4.925092      1.129733      3.865269
  H      -5.717053      0.987809      3.175770
97
Coordinates from ORCA-job orca E -6477.762492123387
  N      -4.167147      3.630192      4.862604
  Mo     -3.949934      1.668591      5.182220
  N      -4.894996      1.043565      6.792750
  C      -4.315522      1.270671      8.113375
  C      -3.531282      2.576480      8.116966
  N      -2.669609      2.639831      6.915780
  C      -2.383132      4.021577      6.478202
  C      -3.611431      4.599184      5.800867
  C      -1.433486      1.831686      7.044427
  C      -1.028957      1.321125      5.665489
  N      -2.204095      0.747773      5.019693
  H      -3.328652      5.525301      5.265986
  H      -4.362566      4.900953      6.557754
  H      -1.562699      3.967571      5.749008
  H      -2.049098      4.648702      7.324945
  H      -0.242059      0.556552      5.781709
  H      -0.587435      2.137445      5.062337
  H      -1.660859      0.969841      7.686447
  H      -0.631140      2.420757      7.525031
  H      -5.115092      1.328124      8.875435
  H      -3.662425      0.426511      8.411062
  H      -4.237393      3.416315      8.062009
  H      -2.936646      2.689105      9.041456
  C      -5.147072      4.235968      3.957055
  C      -6.468880      4.666132      4.617733
  C      -7.250970      3.519899      5.246045
  O      -7.441765      2.450100      4.291719
  C      -8.353764      2.620586      3.316354
  N      -9.359918      3.472530      3.466941
  C     -10.249224      3.537098      2.447594
  N     -10.229508      2.872381      1.305525
  C      -9.168993      2.021131      1.128023
  C      -9.012771      1.307245     -0.081078
  C      -7.906747      0.481428     -0.225416
  C      -6.983237      0.371852      0.825313
  N      -7.085141      1.030512      1.981134
  C      -8.172316      1.844782      2.133243
  C      -2.016194     -0.494099      4.271296
  C      -1.846224     -0.322682      2.739725
  C      -2.924527     -1.151870      2.057567
  O      -2.867292     -1.180681      0.608482
  C      -3.421716     -0.150022     -0.041136
  N      -3.687262      0.982390      0.592347
  C      -4.266967      1.972942     -0.125622
  N      -4.604927      1.961448     -1.401849
  C      -4.336439      0.794024     -2.069633
  C      -4.673495      0.662242     -3.435682
  C      -4.409812     -0.536493     -4.073643
  C      -3.814390     -1.587648     -3.344675
  N      -3.477562     -1.508233     -2.061031
  C      -3.731528     -0.331236     -1.432992
  C      -5.990240      0.077598      6.776752
  C      -5.534763     -1.356743      7.095508
  C      -6.483450     -2.407282      6.546925
  O      -6.275355     -2.530838      5.114170
  C      -7.274487     -2.230806      4.268319
  N      -8.413244     -1.714475      4.703002
  C      -9.381855     -1.495022      3.780065
  N      -9.351368     -1.773241      2.490048
  C      -8.172564     -2.297520      2.027704
  C      -8.020038     -2.618395      0.658621
  C      -6.794723     -3.089678      0.215529
  C      -5.737135     -3.223068      1.136296
  N      -5.844461     -2.965025      2.438785
  C      -7.049626     -2.516460      2.878064
  H      -4.693033      5.133628      3.494645
  H      -5.358193      3.518753      3.154388
  H      -6.285463      5.418114      5.403040
  H      -7.091746      5.160176      3.855592
  H      -8.222461      3.864192      5.625845
  H      -6.680443      3.045321      6.055716
  H     -11.081415      4.232899      2.597234
  H      -9.757344      1.431432     -0.867878
  H      -7.734553     -0.079496     -1.144348
  H      -6.110346     -0.273787      0.714544
  H      -1.149245     -1.030902      4.692545
  H      -2.890324     -1.139590      4.454254
  H      -0.846108     -0.635313      2.403909
  H      -1.983053      0.733245      2.475641
  H      -3.913870     -0.786452      2.365020
  H      -2.841253     -2.210857      2.337800
  H      -4.488480      2.886394      0.435278
  H      -5.137846      1.507883     -3.945124
  H      -4.656622     -0.681899     -5.126468
  H      -3.605880     -2.541077     -3.840392
  H      -6.450788      0.106119      5.782546
  H      -6.766239      0.384424      7.504843
  H      -4.537036     -1.523731      6.656836
  H      -5.436735     -1.506260      8.182638
  H      -7.535746     -2.164766      6.745030
  H      -6.251331     -3.400201      6.957873
  H     -10.298042     -1.033613      4.163596
  H      -8.868448     -2.472754     -0.010715
  H      -6.628017     -3.330357     -0.835528
  H      -4.751342     -3.543903      0.785073
  N      -4.936912      1.085745      3.868966
  H      -5.727910      0.948766      3.173466
97
Coordinates from ORCA-job orca E -6477.762797902409
  N      -4.162019      3.594521      4.823675
  Mo     -3.968069      1.636781      5.178195
  N      -4.910159      1.042648      6.802141
  C      -4.324408      1.284733      8.117690
  C      -3.528844      2.583792      8.100307
  N      -2.674755      2.624503      6.892595
  C      -2.380202      3.999111      6.437729
  C      -3.604780      4.572783      5.751017
  C      -1.443630      1.809499      7.024940
  C      -1.046400      1.287054      5.649108
  N      -2.225546      0.709959      5.012953
  H      -3.318616      5.491649      5.205633
  H      -4.356009      4.885436      6.503344
  H      -1.557410      3.932842      5.712342
  H      -2.046119      4.635426      7.277637
  H      -0.260576      0.521812      5.768883
  H      -0.605796      2.097169      5.036881
  H      -1.676100      0.953382      7.672912
  H      -0.636711      2.397005      7.499740
  H      -5.121691      1.358823      8.880559
  H      -3.676828      0.440212      8.426070
  H      -4.226701      3.430208      8.041113
  H      -2.926220      2.700951      9.019157
  C      -5.127834      4.196386      3.900402
  C      -6.444123      4.664900      4.546653
  C      -7.244706      3.547012      5.202614
  O      -7.446300      2.455856      4.275421
  C      -8.339452      2.622982      3.281682
  N      -9.338935      3.487628      3.405148
  C     -10.212267      3.546281      2.371827
  N     -10.182355      2.865205      1.239300
  C      -9.128494      2.000714      1.089630
  C      -8.963111      1.265079     -0.105496
  C      -7.864387      0.424509     -0.220381
  C      -6.957167      0.321849      0.844767
  N      -7.069532      0.999200      1.988857
  C      -8.148794      1.828941      2.112573
  C      -2.029512     -0.528586      4.261205
  C      -1.842030     -0.349267      2.731380
  C      -2.930955     -1.151088      2.033059
  O      -2.875875     -1.149911      0.583976
  C      -3.430422     -0.100093     -0.036459
  N      -3.686082      1.015349      0.630014
  C      -4.278967      2.023037     -0.051306
  N      -4.630994      2.046924     -1.324051
  C      -4.364457      0.900374     -2.028230
  C      -4.714774      0.806556     -3.394170
  C      -4.458426     -0.374829     -4.067485
  C      -3.856450     -1.445746     -3.374209
  N      -3.505732     -1.401788     -2.091863
  C      -3.752357     -0.242338     -1.429617
  C      -6.012747      0.083657      6.804985
  C      -5.566194     -1.347987      7.150348
  C      -6.513421     -2.404245      6.610208
  O      -6.295458     -2.546584      5.180664
  C      -7.285382     -2.256108      4.321755
  N      -8.431137     -1.740634      4.738479
  C      -9.389426     -1.531799      3.801819
  N      -9.341840     -1.818669      2.514025
  C      -8.155041     -2.341512      2.069950
  C      -7.984221     -2.672281      0.705361
  C      -6.751843     -3.142843      0.281432
  C      -5.704995     -3.263522      1.216293
  N      -5.829743     -2.996513      2.515244
  C      -7.042223     -2.550238      2.936005
  H      -4.655483      5.075362      3.420742
  H      -5.348116      3.464978      3.113367
  H      -6.250438      5.434515      5.312465
  H      -7.057392      5.148945      3.770504
  H      -8.212490      3.913872      5.570706
  H      -6.682890      3.085708      6.026117
  H     -11.040025      4.251876      2.499738
  H      -9.694904      1.383981     -0.905116
  H      -7.686048     -0.153541     -1.127496
  H      -6.088443     -0.332599      0.755178
  H      -1.164633     -1.063371      4.689424
  H      -2.903089     -1.177605      4.431544
  H      -0.846422     -0.682400      2.402331
  H      -1.953660      0.712027      2.476211
  H      -3.915263     -0.778464      2.347556
  H      -2.859068     -2.215873      2.293644
  H      -4.499867      2.917231      0.540183
  H      -5.184930      1.665608     -3.875217
  H      -4.716233     -0.491364     -5.121399
  H      -3.654298     -2.385638     -3.897848
  H      -6.471168      0.096128      5.809410
  H      -6.787121      0.409832      7.526044
  H      -4.566202     -1.524842      6.720795
  H      -5.476697     -1.480796      8.240458
  H      -7.566720     -2.158075      6.798436
  H      -6.285502     -3.392287      7.035085
  H     -10.311166     -1.069384      4.170990
  H      -8.824761     -2.535294      0.024050
  H      -6.570523     -3.391139     -0.765490
  H      -4.713169     -3.581231      0.879080
  N      -4.966500      1.040868      3.881742
  H      -5.754856      0.917574      3.174872
97
Coordinates from ORCA-job orca E -6477.763159702428
  N      -4.156225      3.555296      4.787662
  Mo     -3.984587      1.602957      5.177904
  N      -4.920588      1.042309      6.816027
  C      -4.327656      1.300945      8.125571
  C      -3.521021      2.592586      8.083919
  N      -2.675177      2.608897      6.869178
  C      -2.373001      3.975637      6.395302
  C      -3.594726      4.544427      5.700254
  C      -1.448985      1.787670      7.005098
  C      -1.061669      1.250698      5.633030
  N      -2.245798      0.669483      5.008706
  H      -3.305659      5.454563      5.142136
  H      -4.344590      4.869534      6.448606
  H      -1.549576      3.895752      5.672172
  H      -2.037389      4.622020      7.226833
  H      -0.276735      0.484914      5.755540
  H      -0.622833      2.053305      5.009622
  H      -1.685004      0.938614      7.661204
  H      -0.636663      2.374333      7.471426
  H      -5.122390      1.393633      8.888801
  H      -3.685724      0.456536      8.445617
  H      -4.211258      3.444603      8.017119
  H      -2.910150      2.717053      8.996293
  C      -5.109509      4.149166      3.846657
  C      -6.420066      4.656244      4.475969
  C      -7.240349      3.567742      5.157121
  O      -7.452471      2.457622      4.255904
  C      -8.329103      2.620012      3.245984
  N      -9.322676      3.495882      3.345338
  C     -10.181300      3.549019      2.300027
  N     -10.141956      2.854118      1.175742
  C      -9.095027      1.977678      1.051051
  C      -8.921643      1.223581     -0.131469
  C      -7.830696      0.368944     -0.220284
  C      -6.939174      0.271149      0.857524
  N      -7.060762      0.964687      1.991698
  C      -8.131312      1.809781      2.090315
  C      -2.039481     -0.563565      4.249995
  C      -1.839254     -0.372821      2.722631
  C      -2.941459     -1.144463      2.011333
  O      -2.888993     -1.112773      0.562155
  C      -3.445758     -0.046482     -0.030616
  N      -3.697533      1.050974      0.666481
  C      -4.301116      2.073654      0.017864
  N      -4.659292      2.131752     -1.252180
  C      -4.387750      1.007946     -1.990505
  C      -4.739115      0.952208     -3.358333
  C      -4.479326     -0.208806     -4.065525
  C      -3.872166     -1.296622     -3.404672
  N      -3.519022     -1.288185     -2.121662
  C      -3.769762     -0.149592     -1.426200
  C      -6.031060      0.091148      6.838409
  C      -5.595847     -1.338331      7.207466
  C      -6.544514     -2.395676      6.672283
  O      -6.315960     -2.553403      5.246094
  C      -7.297265     -2.271839      4.375495
  N      -8.449269     -1.758337      4.776789
  C      -9.399748     -1.562405      3.829075
  N      -9.339624     -1.862463      2.544765
  C      -8.145999     -2.383355      2.116512
  C      -7.962709     -2.730314      0.757569
  C      -6.725117     -3.201192      0.349929
  C      -5.684711     -3.302355      1.294349
  N      -5.820800     -3.019126      2.588511
  C      -7.039375     -2.576055      2.994236
  H      -4.619728      5.007056      3.346664
  H      -5.339543      3.401822      3.077800
  H      -6.218251      5.444900      5.219866
  H      -7.022163      5.126848      3.682823
  H      -8.204211      3.957136      5.511807
  H      -6.688702      3.119294      5.994681
  H     -11.005330      4.262334      2.408564
  H      -9.641672      1.338913     -0.942214
  H      -7.647150     -0.224109     -1.116609
  H      -6.075577     -0.392279      0.789817
  H      -1.176015     -1.096355      4.683452
  H      -2.912272     -1.215848      4.408996
  H      -0.850263     -0.726598      2.395658
  H      -1.925525      0.693937      2.479943
  H      -3.919504     -0.763356      2.334013
  H      -2.882289     -2.214450      2.252397
  H      -4.522923      2.948833      0.636874
  H      -5.213526      1.822716     -3.813926
  H      -4.738205     -0.295851     -5.122062
  H      -3.667372     -2.220550     -3.955003
  H      -6.487773      0.089575      5.841931
  H      -6.802241      0.436961      7.553283
  H      -4.594377     -1.526540      6.786415
  H      -5.515203     -1.457122      8.299875
  H      -7.598013     -2.142630      6.850208
  H      -6.324861     -3.380726      7.108272
  H     -10.326711     -1.101388      4.186331
  H      -8.799007     -2.606687      0.068371
  H      -6.533785     -3.463846     -0.691682
  H      -4.688319     -3.617289      0.968201
  N      -4.993934      0.990766      3.901594
  H      -5.773911      0.874375      3.176356
97
Coordinates from ORCA-job orca E -6477.763502970058
  N      -4.156389      3.522611      4.760013
  Mo     -4.004753      1.575717      5.180607
  N      -4.931384      1.046937      6.832556
  C      -4.329406      1.320330      8.134902
  C      -3.513713      2.604585      8.068467
  N      -2.675077      2.596950      6.847828
  C      -2.364422      3.954895      6.354325
  C      -3.583513      4.521790      5.654090
  C      -1.455046      1.768264      6.985788
  C      -1.080798      1.212036      5.618284
  N      -2.272215      0.630173      5.006807
  H      -3.289007      5.420464      5.080770
  H      -4.328796      4.864174      6.399300
  H      -1.544129      3.858678      5.629668
  H      -2.022251      4.610496      7.175727
  H      -0.300120      0.442508      5.744664
  H      -0.639849      2.002983      4.981308
  H      -1.693290      0.928537      7.653171
  H      -0.635030      2.353335      7.440160
  H      -5.120183      1.431065      8.899584
  H      -3.692452      0.475800      8.464240
  H      -4.198785      3.459772      7.989772
  H      -2.896201      2.739695      8.974594
  C      -5.099125      4.109510      3.804296
  C      -6.402146      4.652462      4.419017
  C      -7.239196      3.592192      5.123688
  O      -7.459905      2.463735      4.249132
  C      -8.323664      2.616671      3.225480
  N      -9.311108      3.503758      3.300283
  C     -10.155248      3.550080      2.243966
  N     -10.107896      2.838907      1.129566
  C      -9.068597      1.950425      1.030714
  C      -8.889704      1.175694     -0.137064
  C      -7.807220      0.306928     -0.199863
  C      -6.928993      0.217609      0.888039
  N      -7.057079      0.930192      2.011250
  C      -8.119500      1.789313      2.085242
  C      -2.056431     -0.596309      4.237765
  C      -1.845734     -0.393371      2.714227
  C      -2.958813     -1.137071      1.990736
  O      -2.904690     -1.075747      0.541345
  C      -3.462132      0.003403     -0.030068
  N      -3.719588      1.084139      0.690884
  C      -4.325204      2.119266      0.063074
  N      -4.677227      2.205454     -1.206638
  C      -4.393339      1.102492     -1.970922
  C      -4.729110      1.080268     -3.343530
  C      -4.451859     -0.059475     -4.078155
  C      -3.842954     -1.159429     -3.440085
  N      -3.504274     -1.182488     -2.153115
  C      -3.773195     -0.065465     -1.430364
  C      -6.045169      0.098885      6.873454
  C      -5.612157     -1.328435      7.253556
  C      -6.558458     -2.387682      6.717714
  O      -6.321870     -2.552862      5.293642
  C      -7.300896     -2.280391      4.417825
  N      -8.455196     -1.768041      4.813830
  C      -9.405586     -1.583462      3.863944
  N      -9.344773     -1.896960      2.583086
  C      -8.149785     -2.418760      2.160377
  C      -7.968393     -2.783832      0.805829
  C      -6.731654     -3.260462      0.403295
  C      -5.688676     -3.342664      1.346463
  N      -5.821258     -3.038566      2.636347
  C      -7.041000     -2.596083      3.039134
  H      -4.593897      4.945072      3.282362
  H      -5.340922      3.347792      3.053700
  H      -6.192971      5.459578      5.140030
  H      -6.995083      5.107046      3.609410
  H      -8.199576      4.001833      5.464364
  H      -6.697184      3.158200      5.975136
  H     -10.974967      4.271208      2.331791
  H      -9.600247      1.285263     -0.956815
  H      -7.621607     -0.304813     -1.083030
  H      -6.072589     -0.456608      0.845872
  H      -1.196198     -1.130161      4.675970
  H      -2.930658     -1.248729      4.387236
  H      -0.863069     -0.764783      2.387755
  H      -1.908286      0.677732      2.483520
  H      -3.931972     -0.751185      2.320455
  H      -2.910140     -2.211487      2.212651
  H      -4.550271      2.979730      0.701240
  H      -5.204589      1.959097     -3.781544
  H      -4.698081     -0.119713     -5.139534
  H      -3.623596     -2.066573     -4.012111
  H      -6.506025      0.088615      5.878996
  H      -6.810006      0.456153      7.589151
  H      -4.609319     -1.519761      6.837326
  H      -5.537020     -1.441412      8.346866
  H      -7.612712     -2.132700      6.888094
  H      -6.342634     -3.371087      7.159280
  H     -10.334381     -1.124423      4.217786
  H      -8.806902     -2.670519      0.117627
  H      -6.541907     -3.541095     -0.633860
  H      -4.692600     -3.659785      1.022096
  N      -5.028914      0.952194      3.925861
  H      -5.799886      0.840454      3.182842
97
Coordinates from ORCA-job orca E -6477.763834298557
  N      -4.158715      3.498161      4.747321
  Mo     -4.016141      1.556268      5.188461
  N      -4.935638      1.049703      6.850255
  C      -4.326170      1.332317      8.146662
  C      -3.505695      2.611999      8.063329
  N      -2.672823      2.589958      6.838889
  C      -2.359501      3.941699      6.330593
  C      -3.578518      4.505498      5.627776
  C      -1.456261      1.757007      6.976804
  C      -1.091352      1.185006      5.613201
  N      -2.288036      0.602576      5.010928
  H      -3.281344      5.395508      5.042662
  H      -4.320383      4.860522      6.370411
  H      -1.542891      3.834862      5.603132
  H      -2.011946      4.604491      7.143712
  H      -0.314970      0.412012      5.744480
  H      -0.647369      1.965931      4.965809
  H      -1.693891      0.924696      7.653647
  H      -0.630300      2.341574      7.420751
  H      -5.113064      1.455529      8.913445
  H      -3.692891      0.487146      8.481251
  H      -4.189158      3.467937      7.977398
  H      -2.883728      2.755129      8.964957
  C      -5.094357      4.078149      3.780428
  C      -6.395316      4.639105      4.381562
  C      -7.244028      3.592646      5.092699
  O      -7.468589      2.456510      4.229563
  C      -8.313563      2.612420      3.189232
  N      -9.287787      3.516664      3.240132
  C     -10.111265      3.569487      2.168904
  N     -10.056014      2.848452      1.060834
  C      -9.031108      1.941095      0.987674
  C      -8.845797      1.154135     -0.170301
  C      -7.777058      0.266037     -0.207870
  C      -6.919290      0.170840      0.894341
  N      -7.053828      0.895325      2.010610
  C      -8.103083      1.773241      2.060443
  C      -2.068562     -0.617018      4.230194
  C      -1.856591     -0.401048      2.709480
  C      -2.981441     -1.121300      1.981015
  O      -2.931111     -1.038316      0.532112
  C      -3.488311      0.049123     -0.023663
  N      -3.752321      1.117262      0.713100
  C      -4.358416      2.160064      0.097829
  N      -4.708181      2.263273     -1.170605
  C      -4.416787      1.174064     -1.951003
  C      -4.745896      1.172270     -3.325200
  C      -4.456559      0.047216     -4.077245
  C      -3.843334     -1.059043     -3.454498
  N      -3.512066     -1.101472     -2.166268
  C      -3.792530      0.001364     -1.426409
  C      -6.049343      0.101719      6.904745
  C      -5.612931     -1.324068      7.286897
  C      -6.557254     -2.386203      6.752649
  O      -6.318232     -2.556306      5.329542
  C      -7.296794     -2.288496      4.450858
  N      -8.449735     -1.769645      4.842776
  C      -9.399568     -1.590203      3.891780
  N      -9.339996     -1.915069      2.613860
  C      -8.147429     -2.445260      2.195749
  C      -7.969448     -2.825931      0.844953
  C      -6.736577     -3.316351      0.447091
  C      -5.693056     -3.392207      1.389674
  N      -5.820936     -3.069633      2.675714
  C      -7.038400     -2.617828      3.075417
  H      -4.580559      4.899325      3.244395
  H      -5.340721      3.306721      3.041791
  H      -6.186233      5.455530      5.091486
  H      -6.980392      5.084472      3.561071
  H      -8.203040      4.013982      5.422851
  H      -6.711604      3.164170      5.952884
  H     -10.919233      4.305898      2.235056
  H      -9.540828      1.269294     -1.002350
  H      -7.587994     -0.357508     -1.081956
  H      -6.074974     -0.518889      0.874968
  H      -1.209908     -1.154553      4.666464
  H      -2.944236     -1.269015      4.374397
  H      -0.880218     -0.784223      2.377688
  H      -1.901874      0.673028      2.488593
  H      -3.948983     -0.731100      2.321561
  H      -2.942180     -2.199249      2.186531
  H      -4.587315      3.010339      0.747331
  H      -5.224533      2.055215     -3.751123
  H      -4.696667      0.003636     -5.140754
  H      -3.613674     -1.954608     -4.040349
  H      -6.518831      0.088103      5.914519
  H      -6.806903      0.462705      7.626124
  H      -4.609985     -1.514506      6.870490
  H      -5.537353     -1.435151      8.380207
  H      -7.611952     -2.131964      6.920708
  H      -6.340687     -3.367887      7.197656
  H     -10.327362     -1.127018      4.242276
  H      -8.808325     -2.714721      0.157091
  H      -6.550142     -3.612257     -0.586327
  H      -4.699639     -3.720068      1.068083
  N      -5.052985      0.925688      3.950199
  H      -5.820824      0.814774      3.198307
97
Coordinates from ORCA-job orca E -6477.764209642687
  N      -4.164290      3.477096      4.736265
  Mo     -4.025835      1.539898      5.194633
  N      -4.941457      1.052363      6.864257
  C      -4.325558      1.342210      8.155249
  C      -3.502390      2.618782      8.058723
  N      -2.673147      2.585167      6.832927
  C      -2.358340      3.930566      6.310356
  C      -3.577619      4.492081      5.604740
  C      -1.460191      1.747489      6.971947
  C      -1.101618      1.159318      5.612977
  N      -2.302397      0.577079      5.016904
  H      -3.276619      5.373057      5.008157
  H      -4.316507      4.860739      6.343612
  H      -1.545649      3.813728      5.579754
  H      -2.005068      4.600003      7.115322
  H      -0.331109      0.381884      5.752306
  H      -0.651773      1.929454      4.956611
  H      -1.697881      0.922852      7.658030
  H      -0.628562      2.330936      7.406677
  H      -5.108530      1.476026      8.924505
  H      -3.695850      0.495991      8.493786
  H      -4.186135      3.474116      7.966367
  H      -2.878305      2.769772      8.957452
  C      -5.093161      4.051831      3.758861
  C      -6.393169      4.626060      4.346947
  C      -7.252487      3.591544      5.062253
  O      -7.478536      2.446636      4.211129
  C      -8.300611      2.601456      3.150885
  N      -9.262861      3.519681      3.170327
  C     -10.058290      3.574509      2.079019
  N      -9.986972      2.840885      0.979819
  C      -8.973999      1.918161      0.940407
  C      -8.771706      1.118341     -0.205293
  C      -7.712882      0.216627     -0.209482
  C      -6.882101      0.121625      0.912147
  N      -7.032970      0.859302      2.019034
  C      -8.073821      1.748941      2.036660
  C      -2.085255     -0.636199      4.224448
  C      -1.875160     -0.407527      2.706131
  C      -3.013081     -1.102981      1.973889
  O      -2.968074     -1.000387      0.526277
  C      -3.517155      0.097221     -0.015025
  N      -3.779178      1.156525      0.734495
  C      -4.378762      2.209217      0.129048
  N      -4.729707      2.326960     -1.137007
  C      -4.443127      1.245720     -1.929502
  C      -4.773696      1.260493     -3.303011
  C      -4.484885      0.145011     -4.068783
  C      -3.872212     -0.969245     -3.459464
  N      -3.541993     -1.027689     -2.172077
  C      -3.821007      0.066532     -1.418890
  C      -6.052161      0.102103      6.931111
  C      -5.605218     -1.321015      7.311356
  C      -6.544587     -2.389887      6.781239
  O      -6.307075     -2.563858      5.358345
  C      -7.289546     -2.298559      4.481202
  N      -8.437402     -1.768846      4.874471
  C      -9.389164     -1.587472      3.926550
  N      -9.335473     -1.917330      2.649859
  C      -8.149526     -2.460270      2.230785
  C      -7.979294     -2.847290      0.880745
  C      -6.753874     -3.355687      0.481769
  C      -5.709154     -3.439552      1.421565
  N      -5.828003     -3.106760      2.706295
  C      -7.039469     -2.639922      3.107945
  H      -4.572333      4.861165      3.212077
  H      -5.342595      3.272935      3.029672
  H      -6.185241      5.449374      5.048892
  H      -6.971584      5.064344      3.518107
  H      -8.211159      4.023736      5.379883
  H      -6.731063      3.169322      5.932048
  H     -10.855185      4.324670      2.116303
  H      -9.445655      1.234767     -1.054185
  H      -7.512343     -0.418593     -1.072485
  H      -6.046988     -0.579433      0.919944
  H      -1.228458     -1.180834      4.655094
  H      -2.963658     -1.285879      4.365475
  H      -0.905408     -0.801368      2.367140
  H      -1.903075      0.668708      2.492782
  H      -3.973810     -0.706995      2.327217
  H      -2.986369     -2.184498      2.162031
  H      -4.604247      3.053530      0.786593
  H      -5.251508      2.148979     -3.718021
  H      -4.725286      0.114930     -5.132607
  H      -3.642136     -1.857210     -4.056457
  H      -6.534867      0.086082      5.947483
  H      -6.801250      0.462365      7.661678
  H      -4.602122     -1.505279      6.892419
  H      -5.525605     -1.431982      8.404247
  H      -7.600259     -2.140725      6.949749
  H      -6.321543     -3.368440      7.230022
  H     -10.313109     -1.117076      4.277572
  H      -8.818276     -2.726864      0.194891
  H      -6.574444     -3.658248     -0.550870
  H      -4.720834     -3.781501      1.099059
  N      -5.072356      0.904263      3.968453
  H      -5.839422      0.791000      3.212300
97
Coordinates from ORCA-job orca E -6477.764550599908
  N      -4.170185      3.453296      4.723419
  Mo     -4.032697      1.521204      5.198469
  N      -4.943109      1.053781      6.877305
  C      -4.318368      1.351485      8.161948
  C      -3.492783      2.625475      8.051211
  N      -2.670196      2.580237      6.822543
  C      -2.356066      3.919310      6.285213
  C      -3.577960      4.476613      5.579328
  C      -1.460430      1.738069      6.962534
  C      -1.108653      1.135819      5.607942
  N      -2.312735      0.551631      5.019730
  H      -3.276497      5.349373      4.971004
  H      -4.312792      4.856890      6.316182
  H      -1.547374      3.794494      5.551292
  H      -1.997686      4.595892      7.081867
  H      -0.341584      0.356100      5.753860
  H      -0.656820      1.897489      4.943243
  H      -1.698316      0.920547      7.656928
  H      -0.623444      2.320612      7.388259
  H      -5.095736      1.495576      8.935328
  H      -3.691240      0.504692      8.503632
  H      -4.176459      3.480882      7.957017
  H      -2.864333      2.782573      8.945897
  C      -5.094623      4.020679      3.736971
  C      -6.395433      4.602778      4.313372
  C      -7.264861      3.574464      5.025495
  O      -7.491906      2.426450      4.178015
  C      -8.292612      2.585405      3.100970
  N      -9.241881      3.516433      3.095259
  C     -10.012071      3.576661      1.986428
  N      -9.927361      2.835388      0.893105
  C      -8.927240      1.898072      0.880859
  C      -8.710055      1.090322     -0.256696
  C      -7.662699      0.175128     -0.232665
  C      -6.859378      0.074030      0.907752
  N      -7.024758      0.819567      2.007765
  C      -8.053998      1.722218      1.997567
  C      -2.101924     -0.657946      4.220417
  C      -1.891829     -0.419452      2.703410
  C      -3.040902     -1.090646      1.965752
  O      -3.000146     -0.968568      0.520654
  C      -3.536614      0.142108     -0.002950
  N      -3.788905      1.191649      0.762572
  C      -4.380560      2.257684      0.173019
  N      -4.734280      2.396391     -1.089768
  C      -4.459348      1.324067     -1.898410
  C      -4.797286      1.360277     -3.269678
  C      -4.519759      0.253965     -4.052456
  C      -3.911324     -0.872846     -3.461612
  N      -3.575985     -0.951609     -2.176915
  C      -3.843927      0.133832     -1.407182
  C      -6.053560      0.105532      6.959711
  C      -5.601496     -1.315301      7.342586
  C      -6.539458     -2.388525      6.819228
  O      -6.302618     -2.568163      5.397171
  C      -7.285407     -2.302378      4.519324
  N      -8.428818     -1.760873      4.909882
  C      -9.379931     -1.579354      3.961664
  N      -9.328561     -1.917215      2.686835
  C      -8.147705     -2.473212      2.271158
  C      -7.980281     -2.869436      0.923425
  C      -6.760206     -3.394502      0.528522
  C      -5.717824     -3.485209      1.469861
  N      -5.833295     -3.142046      2.752365
  C      -7.039814     -2.658184      3.149849
  H      -4.569551      4.821679      3.182280
  H      -5.344945      3.234527      3.015839
  H      -6.189335      5.428002      5.013875
  H      -6.967519      5.040106      3.479953
  H      -8.223432      4.014637      5.333452
  H      -6.753995      3.152968      5.901781
  H     -10.797413      4.339582      2.000810
  H      -9.362488      1.212188     -1.121422
  H      -7.451149     -0.466536     -1.088360
  H      -6.033779     -0.637556      0.935237
  H      -1.246360     -1.208997      4.645279
  H      -2.982474     -1.305680      4.358097
  H      -0.928151     -0.823523      2.359096
  H      -1.903328      0.658409      2.495820
  H      -3.994587     -0.687411      2.330605
  H      -3.028241     -2.175347      2.136665
  H      -4.599099      3.093737      0.842941
  H      -5.271483      2.257580     -3.669587
  H      -4.765853      0.240341     -5.115304
  H      -3.689593     -1.753442     -4.072541
  H      -6.549680      0.085296      5.982919
  H      -6.793724      0.469267      7.697748
  H      -4.598953     -1.498077      6.921710
  H      -5.518139     -1.423222      8.435508
  H      -7.595399     -2.140453      6.987608
  H      -6.313439     -3.363885      7.273457
  H     -10.300741     -1.099619      4.308871
  H      -8.816730     -2.743031      0.235713
  H      -6.583819     -3.703967     -0.502560
  H      -4.733320     -3.842078      1.151413
  N      -5.087170      0.877095      3.984895
  H      -5.853836      0.758489      3.225958
97
Coordinates from ORCA-job orca E -6477.764856179007
  N      -4.184171      3.443911      4.735073
  Mo     -4.040741      1.513044      5.209851
  N      -4.943926      1.050068      6.894411
  C      -4.311314      1.349814      8.174809
  C      -3.488082      2.624840      8.057731
  N      -2.670843      2.577398      6.826515
  C      -2.359610      3.913944      6.283419
  C      -3.585287      4.470312      5.583043
  C      -1.462315      1.733520      6.961983
  C      -1.115369      1.128200      5.607888
  N      -2.320907      0.543425      5.023462
  H      -3.284861      5.338798      4.968096
  H      -4.314999      4.856968      6.321525
  H      -1.555534      3.786935      5.544726
  H      -1.996127      4.592780      7.075943
  H      -0.350020      0.346890      5.755700
  H      -0.662727      1.886734      4.940172
  H      -1.698396      0.917831      7.659093
  H      -0.621870      2.314745      7.382845
  H      -5.083637      1.495714      8.953075
  H      -3.682663      0.503247      8.514056
  H      -4.174537      3.478102      7.964779
  H      -2.856826      2.785828      8.949888
  C      -5.107581      4.010419      3.747634
  C      -6.409315      4.591352      4.321781
  C      -7.286890      3.560351      5.020512
  O      -7.509262      2.415539      4.167238
  C      -8.283960      2.583483      3.072046
  N      -9.219339      3.527413      3.041835
  C      -9.961088      3.595880      1.914053
  N      -9.860592      2.849932      0.824970
  C      -8.874771      1.897623      0.839475
  C      -8.642095      1.082502     -0.290237
  C      -7.610011      0.151023     -0.236889
  C      -6.836664      0.041716      0.923182
  N      -7.017902      0.794108      2.016435
  C      -8.032206      1.712143      1.977677
  C      -2.108967     -0.655298      4.209152
  C      -1.907574     -0.399574      2.693675
  C      -3.057007     -1.066443      1.952684
  O      -3.018453     -0.936037      0.508981
  C      -3.553293      0.175301     -0.013217
  N      -3.804967      1.226137      0.750740
  C      -4.395356      2.291665      0.157700
  N      -4.748666      2.428489     -1.105110
  C      -4.474942      1.354261     -1.911765
  C      -4.815135      1.387680     -3.282583
  C      -4.536577      0.280606     -4.063859
  C      -3.924518     -0.843792     -3.471666
  N      -3.588073     -0.919849     -2.187191
  C      -3.858429      0.165877     -1.418696
  C      -6.050405      0.098705      6.985603
  C      -5.590387     -1.322204      7.359601
  C      -6.525633     -2.397343      6.835302
  O      -6.291415     -2.574693      5.412776
  C      -7.275584     -2.301074      4.538420
  N      -8.409287     -1.742292      4.932731
  C      -9.362920     -1.552460      3.988875
  N      -9.322448     -1.896349      2.715005
  C      -8.152713     -2.472879      2.296296
  C      -7.998911     -2.880403      0.950322
  C      -6.790909     -3.431760      0.553515
  C      -5.746032     -3.535471      1.490464
  N      -5.847818     -3.179794      2.770917
  C      -7.043373     -2.670417      3.170598
  H      -4.582166      4.810711      3.192404
  H      -5.357677      3.223345      3.027224
  H      -6.205096      5.410758      5.029931
  H      -6.976638      5.036501      3.489364
  H      -8.247136      4.002390      5.321185
  H      -6.786452      3.133759      5.900318
  H     -10.735419      4.370088      1.906889
  H      -9.270714      1.211572     -1.171408
  H      -7.388006     -0.497114     -1.085167
  H      -6.023461     -0.683064      0.972205
  H      -1.246881     -1.205438      4.622127
  H      -2.983886     -1.310938      4.344279
  H      -0.944456     -0.797799      2.340914
  H      -1.921818      0.680054      2.494425
  H      -4.010179     -0.666852      2.323138
  H      -3.043341     -2.152372      2.115332
  H      -4.611144      3.131125      0.824570
  H      -5.291473      2.283548     -3.683262
  H      -4.784279      0.264496     -5.126329
  H      -3.701023     -1.724518     -4.081878
  H      -6.559723      0.080488      6.015494
  H      -6.782529      0.457829      7.733949
  H      -4.588448     -1.498696      6.934680
  H      -5.502384     -1.435253      8.451756
  H      -7.581942     -2.151879      7.005866
  H      -6.296002     -3.372499      7.288142
  H     -10.275725     -1.058871      4.337808
  H      -8.835914     -2.742930      0.265295
  H      -6.626150     -3.751367     -0.476406
  H      -4.770642     -3.915748      1.170952
  N      -5.100658      0.866093      4.003394
  H      -5.866228      0.746216      3.240283
97
Coordinates from ORCA-job orca E -6477.765151358767
  N      -4.190093      3.415517      4.712807
  Mo     -4.056630      1.490077      5.208911
  N      -4.953236      1.050857      6.904012
  C      -4.311312      1.361294      8.177873
  C      -3.482260      2.631058      8.043025
  N      -2.673655      2.566184      6.807074
  C      -2.358379      3.895313      6.249029
  C      -3.584468      4.448513      5.547513
  C      -1.469220      1.716794      6.943164
  C      -1.130296      1.102254      5.591828
  N      -2.339425      0.516250      5.016986
  H      -3.283456      5.309321      4.922188
  H      -4.309772      4.845219      6.284879
  H      -1.556176      3.758668      5.510246
  H      -1.990643      4.581231      7.033702
  H      -0.366247      0.319886      5.742228
  H      -0.678845      1.855044      4.916839
  H      -1.707818      0.906600      7.645804
  H      -0.624221      2.296333      7.357309
  H      -5.078579      1.517933      8.958897
  H      -3.683978      0.515987      8.522435
  H      -4.163850      3.487706      7.947673
  H      -2.844231      2.796520      8.929750
  C      -5.106797      3.977092      3.717012
  C      -6.403236      4.576737      4.284166
  C      -7.293867      3.560435      4.988837
  O      -7.518755      2.407154      4.148004
  C      -8.268882      2.574219      3.035912
  N      -9.194917      3.526083      2.980324
  C      -9.914465      3.591755      1.837644
  N      -9.799603      2.836098      0.756752
  C      -8.823110      1.875200      0.797461
  C      -8.578681      1.045762     -0.320025
  C      -7.557842      0.104324     -0.238315
  C      -6.804427      0.000789      0.935630
  N      -6.999046      0.765189      2.018173
  C      -8.003763      1.691896      1.952660
  C      -2.127506     -0.677282      4.196966
  C      -1.921789     -0.410673      2.683206
  C      -3.078797     -1.055271      1.934224
  O      -3.042597     -0.901672      0.493433
  C      -3.570298      0.223234     -0.009046
  N      -3.809236      1.264255      0.772939
  C      -4.395463      2.343403      0.200659
  N      -4.750938      2.504617     -1.059045
  C      -4.486455      1.442250     -1.884933
  C      -4.830612      1.501325     -3.254027
  C      -4.563586      0.404601     -4.054439
  C      -3.957723     -0.733623     -3.483234
  N      -3.617022     -0.833600     -2.200978
  C      -3.877657      0.240777     -1.413791
  C      -6.061988      0.103962      7.012731
  C      -5.604170     -1.314652      7.400079
  C      -6.537818     -2.394394      6.882675
  O      -6.300478     -2.584036      5.462421
  C      -7.279076     -2.311688      4.582584
  N      -8.410757     -1.743129      4.967924
  C      -9.359028     -1.554178      4.018120
  N      -9.314979     -1.907212      2.746567
  C      -8.147276     -2.495131      2.337339
  C      -7.990898     -2.916865      0.996120
  C      -6.786054     -3.482991      0.610584
  C      -5.745752     -3.585055      1.552870
  N      -5.849934     -3.215401      2.829096
  C      -7.043311     -2.693083      3.218273
  H      -4.573471      4.766805      3.154249
  H      -5.362356      3.183216      3.005843
  H      -6.190790      5.398318      4.987649
  H      -6.963899      5.023443      3.448111
  H      -8.252633      4.013061      5.278320
  H      -6.802606      3.139819      5.876807
  H     -10.683010      4.371406      1.810477
  H      -9.190012      1.171228     -1.213871
  H      -7.328592     -0.554951     -1.076086
  H      -5.997630     -0.729824      1.002426
  H      -1.263707     -1.227429      4.607051
  H      -3.000342     -1.336174      4.325281
  H      -0.964020     -0.819014      2.327541
  H      -1.922340      0.671119      2.494936
  H      -4.026720     -0.651335      2.313095
  H      -3.074497     -2.143530      2.081196
  H      -4.602249      3.173750      0.882661
  H      -5.301732      2.407248     -3.638049
  H      -4.815399      0.407287     -5.116146
  H      -3.742995     -1.605721     -4.108952
  H      -6.576508      0.075944      6.045379
  H      -6.789494      0.473352      7.760467
  H      -4.601647     -1.495022      6.978243
  H      -5.517978     -1.418226      8.493460
  H      -7.594638     -2.147735      7.049096
  H      -6.309137     -3.365833      7.343866
  H     -10.270475     -1.052961      4.359550
  H      -8.823317     -2.779941      0.305172
  H      -6.620050     -3.814712     -0.415339
  H      -4.772479     -3.977553      1.241712
  N      -5.126005      0.833050      4.016716
  H      -5.887720      0.715890      3.245956
97
Coordinates from ORCA-job orca E -6477.765411866845
  N      -4.199514      3.405962      4.718765
  Mo     -4.062312      1.482035      5.213552
  N      -4.952348      1.050156      6.914787
  C      -4.302657      1.362801      8.185041
  C      -3.472352      2.631042      8.043027
  N      -2.671041      2.561051      6.802773
  C      -2.356567      3.888426      6.240636
  C      -3.586730      4.440758      5.545621
  C      -1.467698      1.708440      6.934346
  C      -1.134679      1.094508      5.581522
  N      -2.345438      0.509359      5.011671
  H      -3.289338      5.299264      4.915438
  H      -4.306140      4.839916      6.287323
  H      -1.557238      3.751154      5.499148
  H      -1.985224      4.575908      7.022511
  H      -0.369435      0.312374      5.728296
  H      -0.686921      1.848338      4.905341
  H      -1.706664      0.898684      7.637317
  H      -0.619975      2.286146      7.345658
  H      -5.065561      1.520564      8.969870
  H      -3.673162      0.518409      8.527658
  H      -4.151776      3.489506      7.951351
  H      -2.829272      2.796281      8.926311
  C      -5.118605      3.964742      3.724120
  C      -6.416494      4.559558      4.293598
  C      -7.315603      3.536368      4.979035
  O      -7.533130      2.389085      4.127934
  C      -8.269666      2.564679      3.009369
  N      -9.187426      3.523644      2.945955
  C      -9.891510      3.600263      1.793548
  N      -9.766572      2.850018      0.710542
  C      -8.798770      1.881074      0.759599
  C      -8.546763      1.053986     -0.358774
  C      -7.536912      0.102854     -0.267083
  C      -6.798104     -0.010937      0.916085
  N      -7.000958      0.750248      1.999031
  C      -7.996794      1.685069      1.924150
  C      -2.141390     -0.682375      4.189868
  C      -1.945099     -0.410843      2.675050
  C      -3.112869     -1.040996      1.930407
  O      -3.079781     -0.886315      0.490481
  C      -3.589186      0.247313     -0.012383
  N      -3.807800      1.294185      0.768761
  C      -4.372911      2.383987      0.194837
  N      -4.723968      2.551154     -1.065554
  C      -4.480442      1.482138     -1.890203
  C      -4.824837      1.545536     -3.259076
  C      -4.580515      0.441614     -4.057504
  C      -3.995257     -0.706306     -3.484816
  N      -3.654484     -0.810408     -2.202557
  C      -3.895083      0.269681     -1.417202
  C      -6.061505      0.106223      7.033145
  C      -5.605510     -1.311631      7.425693
  C      -6.538617     -2.391708      6.909556
  O      -6.297770     -2.587190      5.491014
  C      -7.268646     -2.309268      4.605887
  N      -8.395526     -1.725764      4.982229
  C      -9.337075     -1.532880      4.026217
  N      -9.291560     -1.896296      2.757470
  C      -8.129023     -2.501534      2.358098
  C      -7.972271     -2.939673      1.022372
  C      -6.774061     -3.527803      0.649377
  C      -5.739338     -3.635002      1.597544
  N      -5.843577     -3.247404      2.868191
  C      -7.031347     -2.704266      3.245394
  H      -4.588220      4.758969      3.164922
  H      -5.371859      3.171090      3.011634
  H      -6.203879      5.368144      5.011929
  H      -6.970950      5.022759      3.462457
  H      -8.277078      3.986872      5.262825
  H      -6.833618      3.107629      5.868369
  H     -10.655364      4.384334      1.761471
  H      -9.144650      1.188051     -1.260433
  H      -7.304110     -0.555478     -1.104637
  H      -5.999763     -0.750308      0.986330
  H      -1.272823     -1.232877      4.590053
  H      -3.011942     -1.343153      4.321391
  H      -0.993271     -0.825290      2.310760
  H      -1.940064      0.671966      2.492907
  H      -4.053000     -0.623626      2.314021
  H      -3.122959     -2.129378      2.077413
  H      -4.562672      3.219870      0.875654
  H      -5.278643      2.459753     -3.644228
  H      -4.834100      0.446041     -5.118782
  H      -3.797751     -1.583335     -4.109349
  H      -6.580364      0.074227      6.067987
  H      -6.786129      0.479300      7.781918
  H      -4.602681     -1.494417      7.005707
  H      -5.520439     -1.411462      8.519583
  H      -7.595455     -2.142381      7.072490
  H      -6.313176     -3.362089      7.374430
  H     -10.245172     -1.021030      4.359988
  H      -8.798756     -2.799982      0.324919
  H      -6.609957     -3.875489     -0.371545
  H      -4.771914     -4.049924      1.297351
  N      -5.131833      0.815860      4.025312
  H      -5.882438      0.690204      3.244327
97
Coordinates from ORCA-job orca E -6477.765658731731
  N      -4.203492      3.395144      4.722347
  Mo     -4.070302      1.473475      5.222449
  N      -4.955609      1.048947      6.927856
  C      -4.302529      1.364159      8.195429
  C      -3.469326      2.628975      8.046736
  N      -2.671562      2.553277      6.804363
  C      -2.355199      3.878945      6.238081
  C      -3.585514      4.431597      5.543390
  C      -1.470567      1.697453      6.933693
  C      -1.141968      1.081200      5.580405
  N      -2.355159      0.499268      5.010805
  H      -3.287849      5.287101      4.909514
  H      -4.302447      4.834492      6.285537
  H      -1.557778      3.737798      5.495188
  H      -1.980946      4.567733      7.017202
  H      -0.379054      0.296799      5.726551
  H      -0.691708      1.832476      4.902710
  H      -1.710451      0.888614      7.637455
  H      -0.620212      2.272482      7.343083
  H      -5.064126      1.526275      8.980480
  H      -3.674454      0.519286      8.539569
  H      -4.146554      3.488958      7.951871
  H      -2.823525      2.796036      8.927470
  C      -5.120748      3.950698      3.723414
  C      -6.419386      4.550690      4.284830
  C      -7.327676      3.530299      4.961423
  O      -7.539930      2.382311      4.109881
  C      -8.251066      2.559490      2.974656
  N      -9.154633      3.530894      2.885997
  C      -9.832672      3.610298      1.718690
  N      -9.694199      2.852167      0.642573
  C      -8.742648      1.869142      0.718677
  C      -8.479741      1.030934     -0.388604
  C      -7.488005      0.063304     -0.269204
  C      -6.777903     -0.055719      0.930298
  N      -6.991028      0.717163      2.003826
  C      -7.968848      1.669229      1.901642
  C      -2.145061     -0.682448      4.173935
  C      -1.949613     -0.395953      2.661721
  C      -3.122882     -1.013607      1.915033
  O      -3.093438     -0.847583      0.475634
  C      -3.604170      0.289428     -0.019649
  N      -3.819764      1.332469      0.767294
  C      -4.387878      2.423810      0.199123
  N      -4.747895      2.594346     -1.057992
  C      -4.508150      1.529128     -1.887806
  C      -4.860255      1.596740     -3.254154
  C      -4.617594      0.496304     -4.057948
  C      -4.026979     -0.652270     -3.492854
  N      -3.679229     -0.760516     -2.212718
  C      -3.917563      0.316437     -1.422237
  C      -6.065480      0.105897      7.052872
  C      -5.609707     -1.310942      7.450331
  C      -6.540779     -2.393017      6.933911
  O      -6.296570     -2.595316      5.516848
  C      -7.264083     -2.313609      4.629213
  N      -8.386344     -1.719365      5.002944
  C      -9.326918     -1.523835      4.046697
  N      -9.285856     -1.894796      2.780430
  C      -8.129649     -2.513560      2.384040
  C      -7.980452     -2.964416      1.051706
  C      -6.790187     -3.570130      0.681998
  C      -5.754552     -3.680232      1.628894
  N      -5.850563     -3.277344      2.895394
  C      -7.031813     -2.719300      3.270675
  H      -4.587937      4.740361      3.160210
  H      -5.374166      3.154060      3.014969
  H      -6.209049      5.357512      5.005171
  H      -6.964498      5.016694      3.448996
  H      -8.290475      3.983654      5.235663
  H      -6.856111      3.101373      5.856222
  H     -10.583611      4.405481      1.665097
  H      -9.056156      1.168728     -1.303490
  H      -7.248855     -0.605410     -1.096659
  H      -5.997099     -0.810541      1.025615
  H      -1.275530     -1.234060      4.569974
  H      -3.014259     -1.346580      4.299577
  H      -1.001486     -0.813202      2.291204
  H      -1.938307      0.688611      2.491377
  H      -4.060071     -0.595675      2.304726
  H      -3.136631     -2.102827      2.054264
  H      -4.572728      3.257263      0.882594
  H      -5.317663      2.511476     -3.633534
  H      -4.876942      0.504198     -5.117742
  H      -3.830485     -1.526498     -4.121441
  H      -6.586249      0.070312      6.089036
  H      -6.787296      0.483421      7.802016
  H      -4.605617     -1.494134      7.033311
  H      -5.527900     -1.408272      8.544494
  H      -7.598067     -2.143139      7.092399
  H      -6.316870     -3.361898      7.402566
  H     -10.229681     -1.001748      4.378877
  H      -8.807422     -2.822181      0.355374
  H      -6.633147     -3.931664     -0.335176
  H      -4.793342     -4.111125      1.331274
  N      -5.144731      0.805883      4.042335
  H      -5.889205      0.682967      3.251621
97
Coordinates from ORCA-job orca E -6477.765247550478
  N      -4.218285      3.406268      4.760308
  Mo     -4.080858      1.481245      5.236052
  N      -4.957454      1.046007      6.943687
  C      -4.297642      1.349091      8.210791
  C      -3.461493      2.611352      8.067439
  N      -2.671039      2.543027      6.819708
  C      -2.355236      3.874107      6.264350
  C      -3.589983      4.434982      5.583335
  C      -1.471480      1.681865      6.934140
  C      -1.151246      1.078265      5.572207
  N      -2.368309      0.507952      4.999394
  H      -3.296282      5.295005      4.953997
  H      -4.299985      4.832020      6.335362
  H      -1.562545      3.739200      5.515313
  H      -1.975223      4.554826      7.047579
  H      -0.389668      0.290389      5.705169
  H      -0.701347      1.835952      4.901258
  H      -1.711133      0.866368      7.630282
  H      -0.617441      2.249616      7.345801
  H      -5.055880      1.505129      8.999994
  H      -3.668817      0.500509      8.544339
  H      -4.135225      3.475062      7.981465
  H      -2.810376      2.769339      8.945720
  C      -5.140447      3.966734      3.768153
  C      -6.446364      4.549928      4.330191
  C      -7.363696      3.511753      4.966262
  O      -7.538099      2.368805      4.099302
  C      -8.201328      2.542640      2.936025
  N      -9.095154      3.518395      2.801352
  C      -9.717376      3.596661      1.602970
  N      -9.531137      2.834019      0.537407
  C      -8.590576      1.845815      0.662614
  C      -8.279951      1.001467     -0.427728
  C      -7.300899      0.028841     -0.257845
  C      -6.647107     -0.087505      0.973931
  N      -6.905936      0.692296      2.032436
  C      -7.874364      1.647418      1.880641
  C      -2.167478     -0.666030      4.148550
  C      -1.996175     -0.368128      2.635281
  C      -3.188148     -0.972063      1.906491
  O      -3.175059     -0.815165      0.465653
  C      -3.678344      0.322333     -0.036549
  N      -3.870752      1.377776      0.740302
  C      -4.425443      2.470483      0.161076
  N      -4.799412      2.628586     -1.093269
  C      -4.589482      1.547736     -1.910337
  C      -4.961908      1.599680     -3.271422
  C      -4.747280      0.483492     -4.061631
  C      -4.164277     -0.664238     -3.488029
  N      -3.798485     -0.758330     -2.211778
  C      -4.009931      0.333844     -1.434447
  C      -6.068819      0.105480      7.068532
  C      -5.617509     -1.312444      7.467097
  C      -6.548797     -2.391239      6.945232
  O      -6.298302     -2.596934      5.529794
  C      -7.254532     -2.302159      4.635106
  N      -8.370916     -1.691076      4.999553
  C      -9.301728     -1.484043      4.036245
  N      -9.257753     -1.858436      2.771678
  C      -8.109080     -2.497134      2.385304
  C      -7.958511     -2.955891      1.055835
  C      -6.778768     -3.588657      0.698758
  C      -5.752872     -3.717937      1.654319
  N      -5.848274     -3.300795      2.915904
  C      -7.020470     -2.717375      3.279419
  H      -4.613960      4.768471      3.216257
  H      -5.387120      3.177404      3.049768
  H      -6.246672      5.336003      5.075318
  H      -6.978047      5.038345      3.498601
  H      -8.338827      3.951706      5.217809
  H      -6.913819      3.077896      5.869887
  H     -10.460787      4.395257      1.511803
  H      -8.811844      1.138253     -1.369190
  H      -7.028122     -0.646577     -1.069269
  H      -5.879852     -0.849520      1.110291
  H      -1.292340     -1.221267      4.526401
  H      -3.035280     -1.331179      4.282253
  H      -1.058084     -0.789926      2.245353
  H      -1.981095      0.717704      2.475216
  H      -4.113818     -0.538696      2.306312
  H      -3.216263     -2.060279      2.052442
  H      -4.585697      3.317193      0.832542
  H      -5.411006      2.515359     -3.657992
  H      -5.022940      0.478548     -5.117179
  H      -3.989166     -1.550500     -4.105736
  H      -6.589243      0.071172      6.104597
  H      -6.789636      0.484318      7.818076
  H      -4.612017     -1.498277      7.054482
  H      -5.540856     -1.410453      8.561305
  H      -7.605804     -2.137073      7.097964
  H      -6.331343     -3.361170      7.414548
  H     -10.199373     -0.950050      4.362425
  H      -8.776380     -2.800019      0.352080
  H      -6.624027     -3.962831     -0.314121
  H      -4.801551     -4.178496      1.369559
  N      -5.156055      0.815908      4.056136
  H      -5.884920      0.687352      3.250537
97
Coordinates from ORCA-job orca E -6477.765884203796
  N      -4.216829      3.383624      4.716997
  Mo     -4.073498      1.464420      5.218201
  N      -4.945113      1.043163      6.931941
  C      -4.284494      1.362403      8.194475
  C      -3.453978      2.627155      8.036585
  N      -2.665717      2.549339      6.787943
  C      -2.357100      3.875748      6.217624
  C      -3.594723      4.423368      5.530858
  C      -1.461948      1.696226      6.912097
  C      -1.140079      1.080642      5.556987
  N      -2.355057      0.498612      4.990871
  H      -3.305567      5.279083      4.893521
  H      -4.307284      4.823937      6.278635
  H      -1.563890      3.736155      5.469927
  H      -1.980072      4.566761      6.993215
  H      -0.374163      0.298190      5.696447
  H      -0.695174      1.834442      4.878440
  H      -1.697134      0.886837      7.616877
  H      -0.611065      2.273143      7.317455
  H      -5.041999      1.523919      8.983432
  H      -3.651861      0.519963      8.536366
  H      -4.131431      3.487330      7.943850
  H      -2.801148      2.796447      8.911601
  C      -5.140568      3.931716      3.719515
  C      -6.444827      4.520963      4.279617
  C      -7.357321      3.491342      4.936095
  O      -7.545326      2.341110      4.081655
  C      -8.233060      2.508113      2.931367
  N      -9.138229      3.475514      2.815976
  C      -9.794474      3.541333      1.635406
  N      -9.635154      2.771303      0.570679
  C      -8.683272      1.791524      0.675211
  C      -8.400733      0.939155     -0.416483
  C      -7.408808     -0.024115     -0.268641
  C      -6.715100     -0.123115      0.942550
  N      -6.946673      0.664173      2.001559
  C      -7.928498      1.608910      1.872640
  C      -2.144357     -0.678118      4.146270
  C      -1.944234     -0.378047      2.637039
  C      -3.126298     -0.968665      1.882611
  O      -3.088708     -0.793460      0.444798
  C      -3.575590      0.358489     -0.040173
  N      -3.767032      1.397972      0.758118
  C      -4.306297      2.508535      0.199667
  N      -4.662700      2.699313     -1.055571
  C      -4.452121      1.635866     -1.895232
  C      -4.808721      1.722680     -3.258903
  C      -4.596770      0.622710     -4.072288
  C      -4.032536     -0.544306     -3.518900
  N      -3.682018     -0.671509     -2.241170
  C      -3.890279      0.404992     -1.441275
  C      -6.058577      0.105953      7.068882
  C      -5.609539     -1.309232      7.479845
  C      -6.555489     -2.389670      6.987716
  O      -6.336118     -2.609645      5.568988
  C      -7.311666     -2.321321      4.692775
  N      -8.420928     -1.708941      5.076500
  C      -9.371306     -1.506859      4.131196
  N      -9.351392     -1.885005      2.867078
  C      -8.209335     -2.522926      2.460150
  C      -8.082569     -2.981447      1.127997
  C      -6.907345     -3.609255      0.747927
  C      -5.863557     -3.735502      1.684228
  N      -5.937659     -3.321948      2.948553
  C      -7.104029     -2.740994      3.334169
  H      -4.615631      4.727826      3.158055
  H      -5.386586      3.134041      3.009832
  H      -6.240752      5.317232      5.013277
  H      -6.981827      4.998328      3.445137
  H      -8.328958      3.935635      5.193892
  H      -6.897995      3.065494      5.838770
  H     -10.546179      4.333946      1.560370
  H      -8.962563      1.063449     -1.342272
  H      -7.154437     -0.703649     -1.082670
  H      -5.932806     -0.873323      1.060315
  H      -1.276899     -1.234779      4.539347
  H      -3.015656     -1.341132      4.265542
  H      -1.002123     -0.804976      2.262705
  H      -1.917443      0.708359      2.481728
  H      -4.056379     -0.534455      2.270796
  H      -3.161974     -2.058347      2.015305
  H      -4.468759      3.340610      0.890135
  H      -5.244634      2.651472     -3.629246
  H      -4.860430      0.645139     -5.130781
  H      -3.860404     -1.418346     -4.154792
  H      -6.581863      0.062827      6.106906
  H      -6.776080      0.494776      7.816467
  H      -4.611241     -1.505825      7.055050
  H      -5.517515     -1.393439      8.574120
  H      -7.608338     -2.130540      7.159951
  H      -6.331724     -3.355685      7.462213
  H     -10.262045     -0.970192      4.472641
  H      -8.913766     -2.826589      0.439633
  H      -6.768490     -3.979251     -0.268864
  H      -4.914977     -4.188931      1.379755
  N      -5.149729      0.783483      4.047397
  H      -5.887089      0.649102      3.251339
97
Coordinates from ORCA-job orca E -6477.764331956547
  N      -4.229023      3.328853      4.706677
  Mo     -4.096550      1.419175      5.247758
  N      -4.962419      1.038096      6.973885
  C      -4.287720      1.374157      8.224445
  C      -3.449628      2.632269      8.038330
  N      -2.669764      2.528746      6.787363
  C      -2.359828      3.838948      6.186743
  C      -3.597929      4.381823      5.496787
  C      -1.472820      1.670345      6.917255
  C      -1.162988      1.025243      5.574801
  N      -2.384916      0.436374      5.030723
  H      -3.302221      5.218694      4.837592
  H      -4.304173      4.809218      6.235375
  H      -1.574183      3.678592      5.434808
  H      -1.971815      4.543629      6.944706
  H      -0.404507      0.238452      5.732483
  H      -0.713954      1.758154      4.876328
  H      -1.707153      0.877289      7.640563
  H      -0.613207      2.247680      7.303515
  H      -5.035057      1.559834      9.018607
  H      -3.662561      0.530564      8.576757
  H      -4.126586      3.491833      7.937063
  H      -2.791002      2.815608      8.906697
  C      -5.134425      3.871231      3.690736
  C      -6.439112      4.476483      4.228354
  C      -7.379239      3.455382      4.859063
  O      -7.582533      2.326852      3.979043
  C      -8.217235      2.555388      2.806201
  N      -9.067259      3.569224      2.685523
  C      -9.669903      3.701800      1.482806
  N      -9.505472      2.955195      0.401346
  C      -8.608868      1.925109      0.513032
  C      -8.320539      1.094521     -0.594710
  C      -7.387880      0.074164     -0.434958
  C      -6.763105     -0.105412      0.803197
  N      -6.999626      0.662119      1.876879
  C      -7.918610      1.665992      1.735873
  C      -2.177975     -0.734660      4.179224
  C      -2.001445     -0.423698      2.669714
  C      -3.200165     -0.999126      1.930889
  O      -3.203556     -0.797736      0.497982
  C      -3.710902      0.357551      0.046153
  N      -3.884059      1.388093      0.860378
  C      -4.448464      2.501223      0.329624
  N      -4.843595      2.702586     -0.912073
  C      -4.654757      1.647845     -1.768182
  C      -5.058903      1.745810     -3.118301
  C      -4.862831      0.657751     -3.951064
  C      -4.266115     -0.509011     -3.429894
  N      -3.872222     -0.646112     -2.166141
  C      -4.066533      0.418503     -1.346781
  C      -6.075627      0.104183      7.129301
  C      -5.623406     -1.306595      7.553091
  C      -6.544499     -2.396716      7.034995
  O      -6.259976     -2.628130      5.629734
  C      -7.184352     -2.318784      4.704526
  N      -8.283282     -1.655021      5.026507
  C      -9.175453     -1.423231      4.032469
  N      -9.105410     -1.813330      2.772656
  C      -7.974223     -2.505638      2.430529
  C      -7.802165     -2.987526      1.111712
  C      -6.638856     -3.672616      0.798085
  C      -5.649845     -3.829167      1.786604
  N      -5.769418     -3.401589      3.043794
  C      -6.926930     -2.763893      3.363592
  H      -4.593754      4.651863      3.122829
  H      -5.378617      3.064911      2.988866
  H      -6.237239      5.267933      4.969602
  H      -6.958593      4.964552      3.389115
  H      -8.344496      3.919420      5.107897
  H      -6.945962      3.005000      5.762551
  H     -10.375020      4.535672      1.399682
  H      -8.829693      1.280334     -1.540713
  H      -7.128139     -0.587799     -1.262195
  H      -6.027211     -0.901366      0.929380
  H      -1.299851     -1.285275      4.557690
  H      -3.040569     -1.406273      4.305154
  H      -1.069242     -0.853737      2.273894
  H      -1.967122      0.663383      2.515513
  H      -4.119439     -0.573413      2.352883
  H      -3.232427     -2.091265      2.041307
  H      -4.581992      3.334276      1.028839
  H      -5.518010      2.673677     -3.462904
  H      -5.162906      0.689162     -4.999867
  H      -4.105466     -1.373550     -4.082199
  H      -6.606753      0.050425      6.172009
  H      -6.789582      0.501532      7.875993
  H      -4.612099     -1.493735      7.156027
  H      -5.560012     -1.390242      8.650015
  H      -7.605117     -2.140137      7.159366
  H      -6.335425     -3.356007      7.529582
  H     -10.056918     -0.840030      4.319298
  H      -8.591828     -2.806373      0.381237
  H      -6.464135     -4.055781     -0.208437
  H      -4.706208     -4.322748      1.533624
  N      -5.190550      0.731274      4.099057
  H      -5.940673      0.602481      3.308677
97
Coordinates from ORCA-job orca E -6477.765611324110
  N      -4.207907      3.388302      4.708792
  Mo     -4.097879      1.467275      5.214569
  N      -4.976745      1.058799      6.927205
  C      -4.314349      1.371554      8.189740
  C      -3.462776      2.622462      8.030636
  N      -2.672423      2.529356      6.784260
  C      -2.341129      3.848205      6.210247
  C      -3.567989      4.417962      5.522077
  C      -1.483945      1.657145      6.911424
  C      -1.170840      1.031256      5.559104
  N      -2.396179      0.469765      4.993036
  H      -3.261483      5.266309      4.882988
  H      -4.273978      4.834936      6.267135
  H      -1.552315      3.690966      5.461062
  H      -1.949999      4.533718      6.983607
  H      -0.421660      0.233785      5.704014
  H      -0.708732      1.772830      4.878392
  H      -1.732315      0.854086      7.618948
  H      -0.623290      2.220208      7.315536
  H      -5.069988      1.549315      8.977422
  H      -3.697973      0.518724      8.535642
  H      -4.127901      3.491943      7.933431
  H      -2.809274      2.784697      8.906493
  C      -5.120779      3.954033      3.711743
  C      -6.409532      4.572244      4.275736
  C      -7.339968      3.567332      4.944944
  O      -7.564375      2.418924      4.097253
  C      -8.248067      2.606067      2.946522
  N      -9.119227      3.603518      2.830564
  C      -9.770922      3.691873      1.649877
  N      -9.636106      2.917551      0.584205
  C      -8.717363      1.906617      0.689616
  C      -8.456282      1.051055     -0.404533
  C      -7.496609      0.055144     -0.255403
  C      -6.818030     -0.076087      0.960929
  N      -7.028155      0.715111      2.022399
  C      -7.974477      1.695107      1.890326
  C      -2.202160     -0.709223      4.145705
  C      -1.995628     -0.412853      2.637504
  C      -3.192192     -0.975662      1.885058
  O      -3.159693     -0.798857      0.447344
  C      -3.638100      0.357783     -0.033430
  N      -3.815492      1.399829      0.764916
  C      -4.341783      2.517230      0.206618
  N      -4.701580      2.710369     -1.047029
  C      -4.511663      1.642366     -1.885372
  C      -4.878622      1.730564     -3.246195
  C      -4.684567      0.627730     -4.059684
  C      -4.127690     -0.544516     -3.508781
  N      -3.768946     -0.673315     -2.233908
  C      -3.959719      0.406517     -1.433542
  C      -6.096126      0.127807      7.060864
  C      -5.653209     -1.280107      7.501682
  C      -6.576918     -2.374399      6.996733
  O      -6.292520     -2.631898      5.595541
  C      -7.226020     -2.365720      4.666461
  N      -8.346946     -1.734055      4.978225
  C      -9.252285     -1.559076      3.984453
  N      -9.178064     -1.982099      2.736634
  C      -8.024101     -2.640722      2.404509
  C      -7.844204     -3.151620      1.097700
  C      -6.657234     -3.797459      0.791609
  C      -5.654980     -3.890376      1.775409
  N      -5.782159     -3.434126      3.021247
  C      -6.960271     -2.833317      3.334333
  H      -4.580519      4.736628      3.145959
  H      -5.384478      3.160426      3.003435
  H      -6.183868      5.368406      5.003742
  H      -6.941976      5.056685      3.442475
  H      -8.298419      4.037323      5.207276
  H      -6.885480      3.135281      5.846924
  H     -10.492362      4.511914      1.571966
  H      -9.006723      1.200191     -1.333577
  H      -7.255153     -0.625076     -1.073050
  H      -6.062667     -0.853450      1.083510
  H      -1.346191     -1.281367      4.541367
  H      -3.085255     -1.356538      4.263895
  H      -1.064223     -0.861941      2.261828
  H      -1.940502      0.672204      2.479283
  H      -4.112070     -0.525335      2.279004
  H      -3.248535     -2.065161      2.013015
  H      -4.483076      3.356858      0.893653
  H      -5.308334      2.663146     -3.614548
  H      -4.956517      0.652024     -5.116106
  H      -3.969606     -1.421326     -4.144687
  H      -6.605642      0.070968      6.092486
  H      -6.823437      0.530062      7.791817
  H      -4.641029     -1.476555      7.111312
  H      -5.594852     -1.349891      8.599429
  H      -7.637187     -2.115569      7.116374
  H      -6.370146     -3.326568      7.505680
  H     -10.152224     -1.001798      4.264499
  H      -8.646583     -3.020792      0.371022
  H      -6.475192     -4.202501     -0.204887
  H      -4.695083     -4.353677      1.527114
  N      -5.187998      0.809438      4.043733
  H      -5.934664      0.693860      3.256059
97
Coordinates from ORCA-job orca E -6477.761837490333
  N      -4.227782      3.353934      4.716261
  Mo     -4.058544      1.439490      5.216180
  N      -4.920094      1.016005      6.936934
  C      -4.256971      1.342395      8.196986
  C      -3.444345      2.615915      8.034913
  N      -2.661647      2.544079      6.782865
  C      -2.370319      3.874504      6.211239
  C      -3.616558      4.403185      5.526436
  C      -1.446712      1.704795      6.901914
  C      -1.119889      1.097654      5.543234
  N      -2.325824      0.501836      4.974071
  H      -3.341192      5.262041      4.887502
  H      -4.332632      4.792948      6.276336
  H      -1.575832      3.746014      5.463550
  H      -2.001888      4.571851      6.985564
  H      -0.342766      0.325230      5.677760
  H      -0.686424      1.860195      4.867050
  H      -1.671008      0.890663      7.604889
  H      -0.602306      2.291337      7.307174
  H      -5.014318      1.492750      8.987588
  H      -3.610973      0.509467      8.536740
  H      -4.130459      3.468943      7.943303
  H      -2.789997      2.793508      8.907002
  C      -5.152655      3.885562      3.710798
  C      -6.470970      4.464648      4.251552
  C      -7.397015      3.433979      4.887076
  O      -7.558080      2.268549      4.049581
  C      -8.208586      2.387275      2.873418
  N      -9.131640      3.327461      2.685701
  C      -9.746376      3.327480      1.478783
  N      -9.534174      2.511972      0.457254
  C      -8.563633      1.562030      0.637515
  C      -8.226715      0.659809     -0.399244
  C      -7.213493     -0.264820     -0.172584
  C      -6.543563     -0.270456      1.056554
  N      -6.836124      0.557294      2.067161
  C      -7.844360      1.457126      1.863449
  C      -2.087877     -0.651647      4.105120
  C      -1.889072     -0.314961      2.601757
  C      -3.060088     -0.901882      1.825029
  O      -3.014929     -0.686890      0.391787
  C      -3.540544      0.455498     -0.080635
  N      -3.794404      1.466973      0.735491
  C      -4.365293      2.564424      0.184589
  N      -4.702239      2.767341     -1.074213
  C      -4.429865      1.731256     -1.930219
  C      -4.766889      1.827178     -3.297720
  C      -4.493662      0.750870     -4.125650
  C      -3.887391     -0.398666     -3.582292
  N      -3.553019     -0.533674     -2.300436
  C      -3.824587      0.517431     -1.486381
  C      -6.029998      0.076728      7.092740
  C      -5.581339     -1.344070      7.490064
  C      -6.556110     -2.411780      7.027290
  O      -6.413577     -2.612007      5.596932
  C      -7.423334     -2.278808      4.781497
  N      -8.499583     -1.661840      5.241843
  C      -9.488270     -1.402525      4.351753
  N      -9.532185     -1.718911      3.071768
  C      -8.423340     -2.360454      2.584737
  C      -8.359304     -2.748314      1.225809
  C      -7.222478     -3.396976      0.771952
  C      -6.152628     -3.615887      1.662537
  N      -6.161806     -3.254218      2.943326
  C      -7.290017     -2.650709      3.399665
  H      -4.635399      4.689394      3.153090
  H      -5.381563      3.082434      3.002339
  H      -6.282905      5.254858      4.994854
  H      -6.988804      4.947035      3.408253
  H      -8.377101      3.874026      5.119069
  H      -6.956867      3.019034      5.804578
  H     -10.516379      4.094261      1.345410
  H      -8.764120      0.717747     -1.345600
  H      -6.918919     -0.982674     -0.938790
  H      -5.739672     -0.983278      1.230992
  H      -1.206258     -1.193490      4.487753
  H      -2.941934     -1.339662      4.207539
  H      -0.941952     -0.725386      2.222228
  H      -1.872803      0.775203      2.475696
  H      -3.999580     -0.493770      2.218948
  H      -3.076410     -1.995548      1.930128
  H      -4.583443      3.368862      0.887673
  H      -5.236974      2.742298     -3.659559
  H      -4.740927      0.779003     -5.187770
  H      -3.665563     -1.252767     -4.229485
  H      -6.575361      0.037851      6.142886
  H      -6.728648      0.465091      7.858248
  H      -4.599520     -1.549607      7.032808
  H      -5.455301     -1.432366      8.580446
  H      -7.596227     -2.142449      7.252398
  H      -6.323675     -3.387271      7.477162
  H     -10.355571     -0.879005      4.762602
  H      -9.205569     -2.526995      0.575236
  H      -7.137088     -3.724440     -0.264934
  H      -5.241441     -4.108571      1.307521
  N      -5.120564      0.726176      4.052402
  H      -5.827593      0.564627      3.229773
97
Coordinates from ORCA-job orca E -6477.765773679821
  N      -4.212490      3.383292      4.743814
  Mo     -4.066856      1.463973      5.237360
  N      -4.938329      1.038284      6.950605
  C      -4.276628      1.352301      8.214107
  C      -3.446078      2.617324      8.060233
  N      -2.659186      2.543623      6.810379
  C      -2.352579      3.872388      6.244483
  C      -3.591410      4.421280      5.560699
  C      -1.455289      1.690017      6.928673
  C      -1.132858      1.080969      5.570405
  N      -2.347182      0.501186      5.001406
  H      -3.303078      5.278998      4.925761
  H      -4.304067      4.818692      6.309913
  H      -1.559812      3.736856      5.495707
  H      -1.975869      4.561235      7.022357
  H      -0.367390      0.297392      5.707229
  H      -0.687090      1.837292      4.895032
  H      -1.690555      0.877083      7.629355
  H      -0.604048      2.264465      7.336882
  H      -5.033419      1.510897      9.004291
  H      -3.643952      0.508486      8.552298
  H      -4.123552      3.477733      7.971459
  H      -2.792374      2.783543      8.935223
  C      -5.127855      3.930730      3.739239
  C      -6.443161      4.504386      4.287055
  C      -7.363085      3.456208      4.903274
  O      -7.526656      2.317341      4.028268
  C      -8.193734      2.498195      2.868052
  N      -9.095319      3.468426      2.751029
  C      -9.737666      3.547138      1.563685
  N      -9.570330      2.784476      0.494884
  C      -8.622949      1.800760      0.600941
  C      -8.340552      0.949004     -0.491991
  C      -7.357113     -0.021863     -0.341095
  C      -6.663924     -0.122886      0.870282
  N      -6.899483      0.660014      1.932163
  C      -7.877947      1.608040      1.803114
  C      -2.132185     -0.662072      4.139781
  C      -1.942788     -0.345377      2.632369
  C      -3.137078     -0.920260      1.884994
  O      -3.114854     -0.740886      0.447480
  C      -3.618124      0.403686     -0.040734
  N      -3.812765      1.450083      0.748958
  C      -4.356468      2.553786      0.179425
  N      -4.718762      2.729964     -1.076294
  C      -4.510465      1.657461     -1.905106
  C      -4.879089      1.726176     -3.266523
  C      -4.667708      0.617563     -4.068722
  C      -4.090082     -0.538501     -3.506570
  N      -3.727895     -0.648480     -2.230342
  C      -3.938491      0.435265     -1.440858
  C      -6.056130      0.105659      7.086371
  C      -5.614617     -1.311103      7.501642
  C      -6.564624     -2.391605      7.015549
  O      -6.349105     -2.626276      5.598374
  C      -7.318370     -2.331396      4.718028
  N      -8.419501     -1.699867      5.092857
  C      -9.362673     -1.489608      4.141455
  N      -9.341506     -1.872767      2.879090
  C      -8.208666     -2.532281      2.481682
  C      -8.080888     -2.995395      1.151399
  C      -6.920548     -3.657608      0.785259
  C      -5.889585     -3.810219      1.731972
  N      -5.961056     -3.384015      2.992079
  C      -7.113969     -2.768955      3.364171
  H      -4.602189      4.734652      3.189680
  H      -5.358996      3.135871      3.021351
  H      -6.253820      5.282087      5.044112
  H      -6.965492      5.001514      3.454776
  H      -8.342932      3.889844      5.148089
  H      -6.920962      3.018311      5.808842
  H     -10.486784      4.342065      1.487566
  H      -8.899435      1.076692     -1.419110
  H      -7.110406     -0.708971     -1.151510
  H      -5.890518     -0.882110      0.990689
  H      -1.258085     -1.216607      4.521398
  H      -2.997045     -1.333595      4.255536
  H      -1.008302     -0.777820      2.245246
  H      -1.907330      0.742305      2.487385
  H      -4.059133     -0.481631      2.286419
  H      -3.178417     -2.010565      2.012527
  H      -4.515242      3.395852      0.858941
  H      -5.324052      2.647778     -3.643932
  H      -4.941470      0.625247     -5.124838
  H      -3.916937     -1.418623     -4.133780
  H      -6.579499      0.063632      6.124430
  H      -6.772419      0.498501      7.833140
  H      -4.616851     -1.514361      7.079105
  H      -5.523797     -1.390916      8.596451
  H      -7.616567     -2.128714      7.188290
  H      -6.342641     -3.354920      7.496064
  H     -10.248789     -0.941891      4.475750
  H      -8.897884     -2.813138      0.452352
  H      -6.782462     -4.034225     -0.229180
  H      -4.952804     -4.294794      1.439481
  N      -5.142233      0.784273      4.065171
  H      -5.868476      0.654763      3.259744
97
Coordinates from ORCA-job orca E -6477.765008450348
  N      -4.238072      3.347868      4.688929
  Mo     -4.100291      1.434382      5.212245
  N      -4.965202      1.036298      6.934869
  C      -4.298586      1.367537      8.191580
  C      -3.461772      2.627283      8.015269
  N      -2.680812      2.529618      6.762879
  C      -2.367771      3.846064      6.173659
  C      -3.605606      4.393214      5.486994
  C      -1.481350      1.672042      6.891470
  C      -1.165275      1.044004      5.541799
  N      -2.384218      0.461729      4.986170
  H      -3.314928      5.239336      4.837590
  H      -4.311383      4.807581      6.233685
  H      -1.578501      3.692860      5.424456
  H      -1.983391      4.544758      6.938985
  H      -0.402277      0.259441      5.686907
  H      -0.719634      1.790309      4.855466
  H      -1.719532      0.870176      7.603799
  H      -0.626679      2.248338      7.289773
  H      -5.051095      1.541161      8.983061
  H      -3.667907      0.526500      8.540288
  H      -4.134938      3.490272      7.919207
  H      -2.802394      2.802099      8.884703
  C      -5.159563      3.893582      3.690124
  C      -6.448171      4.511157      4.261031
  C      -7.391083      3.515698      4.930322
  O      -7.618143      2.365300      4.088216
  C      -8.263528      2.569631      2.920663
  N      -9.089603      3.599745      2.774991
  C      -9.683236      3.722052      1.566243
  N      -9.519755      2.959165      0.497036
  C      -8.642757      1.915737      0.633144
  C      -8.344314      1.074452     -0.463456
  C      -7.423204      0.049640     -0.281505
  C      -6.822238     -0.129449      0.970883
  N      -7.067856      0.647568      2.034030
  C      -7.972688      1.659200      1.866833
  C      -2.182672     -0.718344      4.146649
  C      -1.986560     -0.421747      2.636409
  C      -3.188817     -0.981231      1.891264
  O      -3.164223     -0.801385      0.456294
  C      -3.646186      0.359639     -0.011022
  N      -3.813386      1.394556      0.800269
  C      -4.347121      2.517596      0.260799
  N      -4.718497      2.724505     -0.988112
  C      -4.538645      1.663896     -1.839850
  C      -4.924529      1.764850     -3.194756
  C      -4.746342      0.667306     -4.020195
  C      -4.184100     -0.510376     -3.487338
  N      -3.806209     -0.650966     -2.218576
  C      -3.983799      0.422190     -1.406526
  C      -6.084955      0.109840      7.078566
  C      -5.643230     -1.296225      7.523950
  C      -6.572072     -2.388423      7.028357
  O      -6.301703     -2.635513      5.622613
  C      -7.224922     -2.337094      4.695540
  N      -8.330820     -1.680638      5.007084
  C      -9.224112     -1.471051      4.007725
  N      -9.151109     -1.881433      2.755174
  C      -8.011070     -2.564922      2.423282
  C      -7.837989     -3.075062      1.115667
  C      -6.668369     -3.753191      0.814238
  C      -5.675832     -3.882029      1.804289
  N      -5.798789     -3.428729      3.051451
  C      -6.960526     -2.795031      3.358722
  H      -4.629475      4.679819      3.119725
  H      -5.417972      3.091980      2.987724
  H      -6.213025      5.299361      4.995490
  H      -6.978060      5.008911      3.433987
  H      -8.348865      3.994376      5.178871
  H      -6.948977      3.086529      5.840058
  H     -10.371471      4.567917      1.465545
  H      -8.832379      1.260034     -1.420540
  H      -7.148857     -0.614969     -1.101840
  H      -6.092950     -0.928562      1.112214
  H      -1.314304     -1.276530      4.536520
  H      -3.054214     -1.379205      4.268908
  H      -1.057884     -0.870732      2.254097
  H      -1.934213      0.664164      2.480997
  H      -4.102489     -0.523615      2.290980
  H      -3.249819     -2.070990      2.019995
  H      -4.484117      3.350731      0.959327
  H      -5.357435      2.701573     -3.548892
  H      -5.034795      0.699822     -5.072145
  H      -4.037877     -1.382211     -4.133180
  H      -6.594180      0.048089      6.109922
  H      -6.813859      0.514363      7.806829
  H      -4.635089     -1.498703      7.126398
  H      -5.576829     -1.359520      8.621917
  H      -7.631173     -2.131627      7.164065
  H      -6.356926     -3.343761      7.527733
  H     -10.113941     -0.897603      4.287806
  H      -8.633376     -2.923110      0.385200
  H      -6.493919     -4.161442     -0.182446
  H      -4.731552     -4.379599      1.562654
  N      -5.183342      0.739621      4.052028
  H      -5.916127      0.598306      3.260284
97
Coordinates from ORCA-job orca E -6477.766261157260
  N      -4.222827      3.360776      4.707545
  Mo     -4.085703      1.445413      5.221808
  N      -4.954291      1.036584      6.940128
  C      -4.290982      1.360758      8.199473
  C      -3.454918      2.620766      8.032104
  N      -2.669721      2.532225      6.782106
  C      -2.358289      3.853572      6.201877
  C      -3.595062      4.402962      5.514445
  C      -1.469410      1.675711      6.907523
  C      -1.151190      1.052298      5.555164
  N      -2.369683      0.473570      4.992198
  H      -3.302548      5.252928      4.871079
  H      -4.304835      4.812303      6.260127
  H      -1.568661      3.704990      5.451886
  H      -1.975516      4.547839      6.971601
  H      -0.390287      0.265717      5.698770
  H      -0.701229      1.799666      4.872564
  H      -1.706215      0.870300      7.616380
  H      -0.615347      2.250429      7.309159
  H      -5.046218      1.531910      8.988816
  H      -3.662878      0.516876      8.546133
  H      -4.129857      3.482566      7.934752
  H      -2.798916      2.793527      8.904045
  C      -5.138765      3.906964      3.702205
  C      -6.442824      4.505774      4.251483
  C      -7.376728      3.483907      4.889570
  O      -7.562854      2.335430      4.031986
  C      -8.208711      2.516853      2.858715
  N      -9.084059      3.506857      2.712448
  C      -9.696070      3.589746      1.510037
  N      -9.518885      2.816132      0.450059
  C      -8.596473      1.812605      0.587011
  C      -8.293163      0.956820     -0.496735
  C      -7.330848     -0.030837     -0.314703
  C      -6.688493     -0.152248      0.922208
  N      -6.939526      0.639386      1.974432
  C      -7.891470      1.608871      1.811412
  C      -2.159297     -0.695688      4.135931
  C      -1.963264     -0.383501      2.629060
  C      -3.167818     -0.934731      1.880723
  O      -3.145922     -0.745148      0.445065
  C      -3.624422      0.417909     -0.021127
  N      -3.777727      1.456877      0.786613
  C      -4.304189      2.581374      0.243024
  N      -4.687012      2.783670     -1.002401
  C      -4.524737      1.717633     -1.849155
  C      -4.923002      1.813416     -3.200356
  C      -4.757258      0.711374     -4.021720
  C      -4.196748     -0.466652     -3.487881
  N      -3.809171     -0.602947     -2.222023
  C      -3.973174      0.475573     -1.413890
  C      -6.074513      0.108056      7.082897
  C      -5.634867     -1.300187      7.525506
  C      -6.576679     -2.389200      7.043747
  O      -6.334023     -2.646652      5.634973
  C      -7.282970     -2.350275      4.732549
  N      -8.382220     -1.699671      5.079250
  C      -9.303994     -1.486387      4.107910
  N      -9.262638     -1.881750      2.849956
  C      -8.131197     -2.559893      2.481317
  C      -7.985961     -3.040431      1.158907
  C      -6.825279     -3.715919      0.819164
  C      -5.812521     -3.867756      1.785380
  N      -5.903981     -3.432630      3.041563
  C      -7.056987     -2.802311      3.387086
  H      -4.608066      4.697432      3.138298
  H      -5.383439      3.106909      2.994578
  H      -6.236627      5.292834      4.994892
  H      -6.963299      4.997924      3.415365
  H      -8.348393      3.939107      5.128422
  H      -6.940601      3.053899      5.801630
  H     -10.421733      4.403335      1.407890
  H      -8.814635      1.099255     -1.443331
  H      -7.059038     -0.713335     -1.120968
  H      -5.930097     -0.922267      1.069427
  H      -1.292445     -1.256917      4.523597
  H      -3.031410     -1.358257      4.251755
  H      -1.036302     -0.831833      2.241995
  H      -1.906244      0.703376      2.483247
  H      -4.081768     -0.482392      2.285721
  H      -3.227726     -2.025259      2.000605
  H      -4.425581      3.418972      0.935916
  H      -5.353541      2.750667     -3.555550
  H      -5.054418      0.740872     -5.071162
  H      -4.060354     -1.342494     -4.130090
  H      -6.588827      0.049240      6.117234
  H      -6.797274      0.514481      7.816108
  H      -4.631444     -1.507458      7.118540
  H      -5.558142     -1.363799      8.622499
  H      -7.631840     -2.124519      7.192792
  H      -6.361368     -3.343619      7.544687
  H     -10.187075     -0.918910      4.418427
  H      -8.792577     -2.862263      0.446965
  H      -6.672058     -4.103200     -0.189169
  H      -4.875089     -4.363256      1.513838
  N      -5.167126      0.760591      4.058285
  H      -5.900267      0.627540      3.260217
97
Coordinates from ORCA-job orca E -6477.766311703762
  N      -4.238716      3.351780      4.718092
  Mo     -4.100374      1.437545      5.230167
  N      -4.954600      1.033597      6.957268
  C      -4.278474      1.356991      8.210791
  C      -3.440555      2.614798      8.034968
  N      -2.668640      2.523020      6.776768
  C      -2.359998      3.843842      6.194009
  C      -3.602818      4.393671      5.518430
  C      -1.469339      1.663059      6.890756
  C      -1.163310      1.042831      5.534453
  N      -2.386156      0.466766      4.980505
  H      -3.316355      5.243438      4.872134
  H      -4.304949      4.802597      6.271359
  H      -1.576087      3.695912      5.438297
  H      -1.970849      4.538089      6.960892
  H      -0.401455      0.255428      5.669754
  H      -0.719160      1.791855      4.849926
  H      -1.703723      0.856626      7.599237
  H      -0.610843      2.234961      7.287143
  H      -5.026185      1.528914      9.006817
  H      -3.648007      0.512760      8.551912
  H      -4.112639      3.479394      7.946148
  H      -2.775095      2.784565      8.900469
  C      -5.158336      3.897082      3.716657
  C      -6.462447      4.489922      4.271769
  C      -7.397923      3.459120      4.894668
  O      -7.570965      2.313041      4.031357
  C      -8.203335      2.498718      2.852655
  N      -9.072109      3.493337      2.699931
  C      -9.671479      3.582773      1.491042
  N      -9.486839      2.811171      0.431325
  C      -8.572137      1.802012      0.575136
  C      -8.266977      0.943853     -0.507070
  C      -7.317605     -0.053379     -0.316648
  C      -6.684429     -0.179684      0.925290
  N      -6.938308      0.613154      1.976013
  C      -7.880085      1.590975      1.805253
  C      -2.183536     -0.700959      4.122193
  C      -1.984159     -0.385453      2.615568
  C      -3.199612     -0.908577      1.864322
  O      -3.171394     -0.719502      0.428713
  C      -3.636712      0.446854     -0.046302
  N      -3.787059      1.491983      0.755217
  C      -4.293984      2.620214      0.200236
  N      -4.661015      2.820995     -1.050501
  C      -4.503600      1.747836     -1.889987
  C      -4.891792      1.839283     -3.244435
  C      -4.733157      0.729413     -4.057408
  C      -4.187487     -0.450128     -3.512428
  N      -3.809206     -0.582376     -2.242901
  C      -3.969325      0.502269     -1.442688
  C      -6.077162      0.110389      7.111216
  C      -5.641336     -1.298465      7.556565
  C      -6.584648     -2.385830      7.074657
  O      -6.341354     -2.643889      5.666068
  C      -7.281592     -2.337373      4.759239
  N      -8.378527     -1.680279      5.100110
  C      -9.292569     -1.459457      4.122783
  N      -9.246801     -1.855324      2.864802
  C      -8.117674     -2.541394      2.502548
  C      -7.969203     -3.027831      1.182644
  C      -6.812339     -3.714353      0.852146
  C      -5.806336     -3.872489      1.824690
  N      -5.900631     -3.430674      3.078039
  C      -7.050118     -2.789316      3.414276
  H      -4.630864      4.692207      3.156171
  H      -5.401524      3.098249      3.006796
  H      -6.255703      5.264488      5.027979
  H      -6.980528      4.996110      3.442550
  H      -8.373948      3.907908      5.127857
  H      -6.967694      3.025913      5.808195
  H     -10.394678      4.398139      1.385280
  H      -8.778318      1.091016     -1.458486
  H      -7.045658     -0.737089     -1.121723
  H      -5.937000     -0.959328      1.075764
  H      -1.316484     -1.264877      4.506361
  H      -3.056202     -1.362365      4.235835
  H      -1.066757     -0.850818      2.225773
  H      -1.906726      0.700810      2.476258
  H      -4.102804     -0.435102      2.268754
  H      -3.283907     -1.997558      1.984960
  H      -4.408389      3.464586      0.886610
  H      -5.310085      2.778682     -3.608420
  H      -5.023959      0.754170     -5.108758
  H      -4.055731     -1.331360     -4.148259
  H      -6.596146      0.049222      6.148034
  H      -6.795757      0.521703      7.845793
  H      -4.638801     -1.508842      7.149266
  H      -5.563941     -1.360399      8.653726
  H      -7.639290     -2.118959      7.223482
  H      -6.371708     -3.340977      7.575086
  H     -10.175209     -0.889605      4.429501
  H      -8.771619     -2.850339      0.465931
  H      -6.659012     -4.109837     -0.152971
  H      -4.874903     -4.384321      1.562911
  N      -5.189659      0.747544      4.076110
  H      -5.917194      0.611683      3.271123
97
Coordinates from ORCA-job orca E -6477.766357515706
  N      -4.243809      3.331807      4.701954
  Mo     -4.103586      1.421065      5.226103
  N      -4.954811      1.024948      6.956590
  C      -4.278862      1.356816      8.207714
  C      -3.443612      2.615094      8.024046
  N      -2.672159      2.517307      6.766236
  C      -2.365454      3.834713      6.175136
  C      -3.608747      4.379031      5.496439
  C      -1.472011      1.660007      6.884254
  C      -1.164652      1.034039      5.531043
  N      -2.386306      0.454219      4.977708
  H      -3.322857      5.225021      4.845040
  H      -4.311501      4.792098      6.246472
  H      -1.582288      3.682512      5.419436
  H      -1.976258      4.534092      6.937261
  H      -0.402909      0.247342      5.671026
  H      -0.719500      1.779673      4.843411
  H      -1.704901      0.856457      7.596532
  H      -0.614210      2.234773      7.277986
  H      -5.026752      1.533158      9.002657
  H      -3.647726      0.515336      8.554237
  H      -4.117992      3.477359      7.929550
  H      -2.778112      2.791982      8.888040
  C      -5.161973      3.873371      3.696977
  C      -6.462636      4.478400      4.248737
  C      -7.409709      3.461331      4.876324
  O      -7.591174      2.312035      4.020457
  C      -8.204471      2.498381      2.831449
  N      -9.060975      3.500410      2.657952
  C      -9.634923      3.590251      1.436840
  N      -9.434710      2.812814      0.383596
  C      -8.531248      1.797115      0.550019
  C      -8.205361      0.935562     -0.523584
  C      -7.264723     -0.065686     -0.309668
  C      -6.662635     -0.194810      0.947286
  N      -6.937458      0.601237      1.990784
  C      -7.868697      1.584226      1.795568
  C      -2.174333     -0.708244      4.113680
  C      -1.967724     -0.383270      2.610254
  C      -3.188955     -0.883650      1.852794
  O      -3.159976     -0.679601      0.419145
  C      -3.636169      0.486901     -0.044554
  N      -3.798842      1.521882      0.767351
  C      -4.316577      2.649906      0.221867
  N      -4.689876      2.857107     -1.025809
  C      -4.525034      1.792422     -1.874352
  C      -4.922599      1.889343     -3.225525
  C      -4.753317      0.788521     -4.048455
  C      -4.188048     -0.387654     -3.516099
  N      -3.801500     -0.525163     -2.249801
  C      -3.972363      0.550591     -1.439705
  C      -6.077885      0.103089      7.117439
  C      -5.642756     -1.303064      7.572609
  C      -6.588269     -2.392820      7.099769
  O      -6.348639     -2.661996      5.692526
  C      -7.287017     -2.348742      4.785700
  N      -8.375851     -1.678251      5.126401
  C      -9.290341     -1.452362      4.150928
  N      -9.252228     -1.854739      2.894686
  C      -8.132138     -2.555740      2.532886
  C      -7.994008     -3.052494      1.215423
  C      -6.846390     -3.754927      0.885556
  C      -5.840234     -3.920839      1.856603
  N      -5.924752     -3.469733      3.107447
  C      -7.064592     -2.810676      3.442736
  H      -4.631772      4.662111      3.130162
  H      -5.408214      3.070863      2.992322
  H      -6.249850      5.255185      5.000954
  H      -6.975129      4.984754      3.416239
  H      -8.382040      3.921655      5.102577
  H      -6.987770      3.030256      5.794668
  H     -10.348318      4.411631      1.312724
  H      -8.691896      1.085424     -1.487489
  H      -6.973745     -0.748668     -1.108599
  H      -5.923184     -0.977527      1.117590
  H      -1.307499     -1.270780      4.500276
  H      -3.045262     -1.373288      4.219210
  H      -1.056452     -0.858920      2.218396
  H      -1.872960      0.702750      2.479318
  H      -4.087048     -0.405066      2.262362
  H      -3.284197     -1.972952      1.961810
  H      -4.434421      3.488740      0.913978
  H      -5.355717      2.825830     -3.579553
  H      -5.050632      0.817877     -5.097852
  H      -4.047313     -1.261721     -4.159857
  H      -6.597339      0.035112      6.155126
  H      -6.795804      0.520806      7.849078
  H      -4.641065     -1.517237      7.165307
  H      -5.564104     -1.357897      8.670053
  H      -7.642185     -2.123054      7.248091
  H      -6.375941     -3.344509      7.606954
  H     -10.165762     -0.871360      4.457900
  H      -8.798887     -2.873947      0.501976
  H      -6.701658     -4.160066     -0.117000
  H      -4.918621     -4.451400      1.597108
  N      -5.192028      0.720383      4.078618
  H      -5.916897      0.576488      3.268984
97
Coordinates from ORCA-job orca E -6477.766303411270
  N      -4.217240      3.334868      4.678035
  Mo     -4.098169      1.423873      5.212205
  N      -4.965171      1.034097      6.935674
  C      -4.299342      1.365796      8.191073
  C      -3.453419      2.617445      8.011121
  N      -2.669486      2.511386      6.762068
  C      -2.348970      3.824318      6.168819
  C      -3.581946      4.378413      5.478657
  C      -1.476585      1.646980      6.893697
  C      -1.163961      1.009279      5.546776
  N      -2.388151      0.438880      4.986638
  H      -3.281754      5.220573      4.828618
  H      -4.288857      4.800329      6.219859
  H      -1.563996      3.660955      5.416830
  H      -1.957121      4.522123      6.930645
  H      -0.413239      0.214470      5.698422
  H      -0.703647      1.744826      4.858276
  H      -1.718545      0.849441      7.609741
  H      -0.617131      2.217484      7.289908
  H      -5.052847      1.553836      8.978489
  H      -3.680589      0.519263      8.547653
  H      -4.123375      3.482244      7.904838
  H      -2.795515      2.794877      8.880621
  C      -5.123137      3.884507      3.665604
  C      -6.423170      4.499797      4.204732
  C      -7.373475      3.490385      4.838456
  O      -7.561545      2.336864      3.988139
  C      -8.187321      2.514456      2.802273
  N      -9.052173      3.509852      2.632454
  C      -9.648014      3.582133      1.421774
  N      -9.468226      2.788631      0.376046
  C      -8.557229      1.778842      0.538897
  C      -8.252096      0.901573     -0.527421
  C      -7.301494     -0.092911     -0.319079
  C      -6.671279     -0.199698      0.925023
  N      -6.925793      0.612399      1.962254
  C      -7.867125      1.588052      1.773642
  C      -2.183243     -0.732335      4.130833
  C      -1.969786     -0.419134      2.627652
  C      -3.213575     -0.877865      1.881645
  O      -3.195282     -0.673296      0.448169
  C      -3.650127      0.504598     -0.002482
  N      -3.763073      1.542993      0.812597
  C      -4.252472      2.688742      0.276989
  N      -4.652464      2.905922     -0.960203
  C      -4.548290      1.834903     -1.809456
  C      -4.979201      1.943313     -3.149468
  C      -4.861294      0.840270     -3.976874
  C      -4.315157     -0.352392     -3.459387
  N      -3.901320     -0.501666     -2.204184
  C      -4.020191      0.577962     -1.389214
  C      -6.094861      0.117777      7.088585
  C      -5.670546     -1.283215      7.568584
  C      -6.613794     -2.378031      7.100035
  O      -6.350235     -2.677317      5.702852
  C      -7.277227     -2.381038      4.776181
  N      -8.375703     -1.713396      5.092213
  C      -9.274960     -1.501557      4.100263
  N      -9.209413     -1.908381      2.846804
  C      -8.078744     -2.603808      2.509682
  C      -7.906282     -3.091086      1.192277
  C      -6.745941     -3.783176      0.884169
  C      -5.762685     -3.948845      1.877829
  N      -5.878680     -3.505968      3.129732
  C      -7.029337     -2.853470      3.442285
  H      -4.581692      4.664915      3.097967
  H      -5.371279      3.083332      2.960422
  H      -6.212034      5.285747      4.948080
  H      -6.932259      4.995638      3.364109
  H      -8.343551      3.957075      5.062105
  H      -6.953495      3.063028      5.759142
  H     -10.363983      4.401247      1.298098
  H      -8.762561      1.033964     -1.481441
  H      -7.027962     -0.790620     -1.111519
  H      -5.926955     -0.978187      1.097754
  H      -1.329030     -1.306720      4.527107
  H      -3.066096     -1.382021      4.237412
  H      -1.077663     -0.928127      2.233437
  H      -1.833133      0.662097      2.489144
  H      -4.092279     -0.372117      2.300352
  H      -3.342813     -1.963781      1.988157
  H      -4.319089      3.534828      0.967897
  H      -5.394376      2.892035     -3.492440
  H      -5.184287      0.880148     -5.018282
  H      -4.215063     -1.229388     -4.106737
  H      -6.600839      0.040024      6.120287
  H      -6.821008      0.548715      7.804353
  H      -4.663592     -1.505719      7.179193
  H      -5.607757     -1.323793      8.667604
  H      -7.669305     -2.102095      7.223574
  H      -6.413437     -3.319340      7.630888
  H     -10.157329     -0.919761      4.386239
  H      -8.694127     -2.907947      0.461231
  H      -6.571168     -4.175043     -0.118912
  H      -4.829050     -4.465794      1.634227
  N      -5.186894      0.735979      4.058256
  H      -5.924707      0.601295      3.257275
97
Coordinates from ORCA-job orca E -6477.766444622891
  N      -4.251413      3.328250      4.691801
  Mo     -4.120835      1.417246      5.219908
  N      -4.963153      1.022796      6.954826
  C      -4.281850      1.354664      8.202561
  C      -3.441692      2.608825      8.013666
  N      -2.675686      2.506657      6.752877
  C      -2.366624      3.822480      6.159551
  C      -3.610795      4.372260      5.486953
  C      -1.478675      1.645211      6.866178
  C      -1.180774      1.015613      5.512433
  N      -2.408678      0.442358      4.964419
  H      -3.324015      5.218364      4.836052
  H      -4.309911      4.786871      6.239495
  H      -1.589209      3.665512      5.398720
  H      -1.969341      4.520133      6.918920
  H      -0.424125      0.223846      5.650691
  H      -0.732917      1.756725      4.821683
  H      -1.710657      0.843466      7.580830
  H      -0.616532      2.216779      7.254998
  H      -5.026132      1.537152      8.999696
  H      -3.654387      0.510536      8.549286
  H      -4.113584      3.473323      7.920001
  H      -2.771618      2.784591      8.874273
  C      -5.168323      3.875608      3.688626
  C      -6.467282      4.482207      4.241292
  C      -7.412524      3.463858      4.869283
  O      -7.594639      2.315758      4.011178
  C      -8.208694      2.505011      2.821993
  N      -9.065326      3.507839      2.652798
  C      -9.642294      3.600578      1.434006
  N      -9.446093      2.824622      0.378529
  C      -8.542390      1.808403      0.540285
  C      -8.218916      0.950595     -0.536766
  C      -7.276137     -0.050667     -0.329067
  C      -6.672242     -0.185074      0.925810
  N      -6.943984      0.608252      1.972857
  C      -7.875982      1.592727      1.783831
  C      -2.203692     -0.728973      4.109061
  C      -1.979993     -0.419929      2.605405
  C      -3.217431     -0.877084      1.847706
  O      -3.177509     -0.678510      0.413938
  C      -3.630431      0.496492     -0.048777
  N      -3.762509      1.535823      0.762609
  C      -4.252816      2.676623      0.218049
  N      -4.634092      2.889362     -1.026203
  C      -4.506448      1.818088     -1.872632
  C      -4.916794      1.920669     -3.219588
  C      -4.779049      0.815885     -4.042324
  C      -4.232675     -0.371358     -3.513709
  N      -3.837198     -0.515137     -2.251475
  C      -3.977136      0.565188     -1.441146
  C      -6.089512      0.105374      7.122164
  C      -5.658239     -1.294655      7.598794
  C      -6.602088     -2.390708      7.136401
  O      -6.350642     -2.682092      5.735667
  C      -7.278953     -2.374198      4.815789
  N      -8.373245     -1.704298      5.140361
  C      -9.273612     -1.479375      4.151877
  N      -9.213729     -1.876741      2.894962
  C      -8.086260     -2.573502      2.548827
  C      -7.922155     -3.057594      1.229427
  C      -6.766849     -3.754737      0.914627
  C      -5.779946     -3.929266      1.903595
  N      -5.888800     -3.490161      3.157082
  C      -7.035229     -2.834042      3.476296
  H      -4.635208      4.662681      3.122266
  H      -5.416336      3.075924      2.981598
  H      -6.253336      5.259412      4.992829
  H      -6.980979      4.987424      3.408955
  H      -8.384866      3.923549      5.097021
  H      -6.989309      3.032086      5.786627
  H     -10.353323      4.424293      1.312129
  H      -8.708618      1.103497     -1.498582
  H      -6.986751     -0.730902     -1.130957
  H      -5.931686     -0.967409      1.095009
  H      -1.347941     -1.299349      4.508286
  H      -3.083824     -1.382226      4.213158
  H      -1.087282     -0.934718      2.220322
  H      -1.837413      0.660628      2.467183
  H      -4.098295     -0.364304      2.252148
  H      -3.352068     -1.962163      1.959276
  H      -4.341143      3.521111      0.908169
  H      -5.333177      2.865683     -3.571171
  H      -5.086551      0.850431     -5.088614
  H      -4.116207     -1.249026     -4.157440
  H      -6.604414      0.025338      6.158535
  H      -6.809610      0.535338      7.844500
  H      -4.654543     -1.514945      7.199788
  H      -5.585510     -1.335045      8.697214
  H      -7.657147     -2.118505      7.271775
  H      -6.393797     -3.334116      7.660372
  H     -10.153827     -0.898833      4.446221
  H      -8.713568     -2.872098      0.502754
  H      -6.599980     -4.147040     -0.089622
  H      -4.852102     -4.454732      1.655917
  N      -5.221022      0.724433      4.079564
  H      -5.959533      0.589821      3.278059
97
Coordinates from ORCA-job orca E -6477.766410782014
  N      -4.243084      3.340230      4.703920
  Mo     -4.100643      1.427307      5.217298
  N      -4.947732      1.021747      6.947946
  C      -4.270244      1.349035      8.200143
  C      -3.435696      2.608700      8.021264
  N      -2.667231      2.517295      6.761151
  C      -2.363559      3.838368      6.176718
  C      -3.609985      4.383686      5.505292
  C      -1.465213      1.661097      6.872043
  C      -1.159970      1.044494      5.513957
  N      -2.381509      0.465129      4.961833
  H      -3.328457      5.235519      4.859543
  H      -4.312128      4.788378      6.260223
  H      -1.581858      3.692561      5.418528
  H      -1.973725      4.534397      6.941882
  H      -0.395698      0.258893      5.646889
  H      -0.719711      1.795758      4.829612
  H      -1.695870      0.852928      7.579774
  H      -0.607736      2.235302      7.267607
  H      -5.017185      1.520983      8.996827
  H      -3.637749      0.507039      8.542488
  H      -4.109861      3.471684      7.934724
  H      -2.768242      2.780441      8.884938
  C      -5.161348      3.885646      3.701878
  C      -6.467633      4.473717      4.258157
  C      -7.409523      3.440341      4.869051
  O      -7.576074      2.294341      4.005004
  C      -8.191893      2.481309      2.818247
  N      -9.049463      3.482807      2.649414
  C      -9.627720      3.574930      1.430131
  N      -9.430001      2.800391      0.374772
  C      -8.526230      1.784400      0.535879
  C      -8.206970      0.923164     -0.540641
  C      -7.269655     -0.081197     -0.331602
  C      -6.660951     -0.212483      0.922374
  N      -6.929923      0.582306      1.968097
  C      -7.859049      1.568228      1.778241
  C      -2.175104     -0.709591      4.115328
  C      -1.961974     -0.404680      2.608796
  C      -3.205523     -0.859287      1.859755
  O      -3.171182     -0.662304      0.425949
  C      -3.637192      0.506708     -0.041395
  N      -3.786555      1.546156      0.768008
  C      -4.286464      2.681004      0.219695
  N      -4.658227      2.889826     -1.028508
  C      -4.511335      1.818779     -1.873480
  C      -4.914105      1.915141     -3.223424
  C      -4.761444      0.809363     -4.042928
  C      -4.205536     -0.370723     -3.508815
  N      -3.815687     -0.508212     -2.243729
  C      -3.973317      0.571363     -1.436291
  C      -6.076340      0.107480      7.109089
  C      -5.652379     -1.297682      7.577018
  C      -6.606503     -2.385023      7.116234
  O      -6.371811     -2.670019      5.711424
  C      -7.304113     -2.354320      4.800013
  N      -8.393184     -1.680737      5.133103
  C      -9.301952     -1.456469      4.151601
  N      -9.257415     -1.862236      2.896421
  C      -8.136102     -2.565573      2.542469
  C      -7.989838     -3.065386      1.227050
  C      -6.843034     -3.774540      0.908299
  C      -5.845978     -3.945306      1.888047
  N      -5.937479     -3.489507      3.136518
  C      -7.075754     -2.821855      3.460009
  H      -4.634705      4.686313      3.148522
  H      -5.398052      3.090162      2.985722
  H      -6.260201      5.237982      5.024541
  H      -6.981351      4.991362      3.433491
  H      -8.387721      3.889137      5.093257
  H      -6.988687      3.005912      5.786456
  H     -10.343255      4.395128      1.310857
  H      -8.698348      1.073709     -1.501986
  H      -6.987344     -0.765903     -1.132226
  H      -5.924574     -0.998855      1.087763
  H      -1.309771     -1.269672      4.509599
  H      -3.047109     -1.371881      4.225652
  H      -1.072942     -0.922240      2.218816
  H      -1.819830      0.675522      2.469071
  H      -4.080752     -0.340521      2.268578
  H      -3.344650     -1.943546      1.975609
  H      -4.390281      3.524386      0.909565
  H      -5.337881      2.855265     -3.579135
  H      -5.063856      0.837571     -5.090869
  H      -4.075914     -1.247982     -4.150609
  H      -6.591308      0.035545      6.144552
  H      -6.796444      0.533823      7.833684
  H      -4.653085     -1.524083      7.170642
  H      -5.572144     -1.342010      8.674873
  H      -7.658347     -2.107102      7.264845
  H      -6.399578     -3.333235      7.631839
  H     -10.179752     -0.876669      4.452792
  H      -8.786722     -2.883737      0.505365
  H      -6.691864     -4.181046     -0.092733
  H      -4.926273     -4.483816      1.638032
  N      -5.186758      0.726594      4.065564
  H      -5.909283      0.583407      3.252557
97
Coordinates from ORCA-job orca E -6477.766493935181
  N      -4.249034      3.329130      4.692868
  Mo     -4.113105      1.417950      5.217830
  N      -4.956112      1.019316      6.951479
  C      -4.276553      1.351019      8.200612
  C      -3.439790      2.608127      8.014541
  N      -2.672624      2.510329      6.754240
  C      -2.366882      3.827709      6.162719
  C      -3.612196      4.374166      5.489924
  C      -1.472999      1.652305      6.866689
  C      -1.172106      1.027140      5.511504
  N      -2.397153      0.449316      4.962752
  H      -3.327885      5.222073      4.840310
  H      -4.313038      4.785236      6.242707
  H      -1.588228      3.674522      5.402505
  H      -1.972461      4.525912      6.923222
  H      -0.411861      0.238554      5.648456
  H      -0.727923      1.771798      4.822355
  H      -1.703096      0.848228      7.579292
  H      -0.612938      2.225897      7.257330
  H      -5.022021      1.530051      8.997351
  H      -3.646968      0.508254      8.546585
  H      -4.113957      3.470886      7.922718
  H      -2.771127      2.784140      8.876262
  C      -5.165869      3.875570      3.689189
  C      -6.466443      4.477893      4.243217
  C      -7.412437      3.456887      4.866394
  O      -7.591290      2.308830      4.007889
  C      -8.206461      2.496075      2.819367
  N      -9.067431      3.494966      2.650144
  C      -9.645981      3.584028      1.431509
  N      -9.447044      2.808103      0.376655
  C      -8.539315      1.795596      0.538578
  C      -8.214806      0.936166     -0.537265
  C      -7.270163     -0.062699     -0.328075
  C      -6.662664     -0.191501      0.925864
  N      -6.935885      0.603170      1.971427
  C      -7.871254      1.583706      1.781560
  C      -2.188940     -0.726254      4.115155
  C      -1.966694     -0.425044      2.609772
  C      -3.215408     -0.861118      1.858449
  O      -3.176422     -0.663664      0.424302
  C      -3.631690      0.509568     -0.041578
  N      -3.765281      1.551462      0.766721
  C      -4.256401      2.690366      0.218712
  N      -4.636275      2.899699     -1.026571
  C      -4.506945      1.825879     -1.869881
  C      -4.918175      1.923736     -3.217012
  C      -4.779646      0.816413     -4.036300
  C      -4.230624     -0.368143     -3.504311
  N      -3.834538     -0.507456     -2.241754
  C      -3.976731      0.574775     -1.434515
  C      -6.084568      0.104657      7.117027
  C      -5.657913     -1.297582      7.590968
  C      -6.606439     -2.389762      7.128638
  O      -6.360250     -2.681064      5.726925
  C      -7.286834     -2.365545      4.808266
  N      -8.377359     -1.690598      5.134499
  C      -9.278733     -1.462990      4.147320
  N      -9.224242     -1.863804      2.891197
  C      -8.101721     -2.567959      2.543995
  C      -7.945184     -3.059922      1.226647
  C      -6.796364     -3.768020      0.912668
  C      -5.807538     -3.944486      1.899364
  N      -5.908747     -3.496901      3.150433
  C      -7.049262     -2.830465      3.469201
  H      -4.634457      4.666561      3.126685
  H      -5.410491      3.077294      2.979192
  H      -6.252822      5.250373      4.999599
  H      -6.979774      4.988034      3.413706
  H      -8.385891      3.915181      5.092179
  H      -6.991158      3.024685      5.784461
  H     -10.362297      4.403211      1.310183
  H      -8.706592      1.084742     -1.498686
  H      -6.982054     -0.745179     -1.128607
  H      -5.921048     -0.972433      1.095465
  H      -1.329644     -1.290043      4.516514
  H      -3.065265     -1.383854      4.222423
  H      -1.085506     -0.958187      2.222826
  H      -1.803383      0.652034      2.467681
  H      -4.084974     -0.332037      2.265838
  H      -3.368302     -1.943593      1.972319
  H      -4.344335      3.537165      0.906034
  H      -5.336137      2.867041     -3.571249
  H      -5.088270      0.846801     -5.082366
  H      -4.112273     -1.247188     -4.145816
  H      -6.599529      0.027822      6.153127
  H      -6.804318      0.534799      7.839712
  H      -4.655819     -1.521483      7.189986
  H      -5.583177     -1.339262      8.689234
  H      -7.660213     -2.114294      7.267604
  H      -6.400089     -3.334571      7.650727
  H     -10.156397     -0.879472      4.442688
  H      -8.736534     -2.871896      0.500488
  H      -6.635887     -4.166983     -0.089976
  H      -4.884752     -4.478948      1.652136
  N      -5.206995      0.719608      4.074185
  H      -5.939423      0.580201      3.267207
97
Coordinates from ORCA-job orca E -6477.766498996820
  N      -4.256669      3.324091      4.685553
  Mo     -4.122212      1.414121      5.214862
  N      -4.959294      1.020107      6.952315
  C      -4.275285      1.354082      8.198342
  C      -3.437756      2.609750      8.006651
  N      -2.674710      2.508155      6.744357
  C      -2.369671      3.823803      6.148824
  C      -3.616707      4.370215      5.478943
  C      -1.476110      1.648575      6.854482
  C      -1.180798      1.019928      5.499627
  N      -2.408478      0.442288      4.955727
  H      -3.333543      5.216540      4.826794
  H      -4.315024      4.783459      6.232894
  H      -1.594036      3.667901      5.386035
  H      -1.971685      4.523224      6.906290
  H      -0.421219      0.230646      5.635948
  H      -0.737750      1.762358      4.807443
  H      -1.704762      0.846281      7.569566
  H      -0.613692      2.221507      7.240908
  H      -5.017862      1.536074      8.997141
  H      -3.645765      0.511230      8.544224
  H      -4.111563      3.472848      7.914703
  H      -2.766247      2.787298      8.865845
  C      -5.173566      3.869247      3.681185
  C      -6.474221      4.472241      4.233822
  C      -7.421302      3.451974      4.856809
  O      -7.598920      2.302555      3.999666
  C      -8.203418      2.490790      2.805621
  N      -9.055094      3.495949      2.627031
  C      -9.619217      3.589403      1.402163
  N      -9.413186      2.812975      0.348972
  C      -8.514593      1.793984      0.520679
  C      -8.181216      0.935206     -0.552875
  C      -7.245446     -0.070068     -0.333804
  C      -6.657080     -0.207181      0.928164
  N      -6.938331      0.587575      1.971784
  C      -7.863546      1.575822      1.771686
  C      -2.203684     -0.737157      4.112430
  C      -1.979951     -0.442007      2.606377
  C      -3.238017     -0.854938      1.857853
  O      -3.196364     -0.656843      0.424019
  C      -3.634924      0.523845     -0.038125
  N      -3.747926      1.566203      0.772690
  C      -4.223252      2.713853      0.229034
  N      -4.606314      2.931257     -1.013834
  C      -4.498237      1.857089     -1.859690
  C      -4.914828      1.963918     -3.204478
  C      -4.797534      0.856330     -4.026608
  C      -4.264123     -0.337687     -3.499690
  N      -3.864026     -0.485628     -2.239482
  C      -3.985364      0.597092     -1.429385
  C      -6.086767      0.105601      7.124147
  C      -5.656846     -1.293702      7.603297
  C      -6.602928     -2.390064      7.146163
  O      -6.356483     -2.686651      5.745715
  C      -7.284321     -2.376167      4.826449
  N      -8.377343     -1.704624      5.151524
  C      -9.279594     -1.482087      4.163997
  N      -9.223310     -1.884567      2.908562
  C      -8.097918     -2.584570      2.562449
  C      -7.939261     -3.077370      1.245710
  C      -6.787135     -3.780391      0.932409
  C      -5.797401     -3.951051      1.919168
  N      -5.900765     -3.502883      3.169938
  C      -7.044531     -2.841707      3.488079
  H      -4.641878      4.659025      3.117270
  H      -5.418223      3.070107      2.972146
  H      -6.260933      5.245301      4.989774
  H      -6.986832      4.981721      3.403468
  H      -8.395090      3.911183      5.079590
  H      -7.002393      3.021215      5.776635
  H     -10.327757      4.414083      1.272734
  H      -8.658669      1.089809     -1.520540
  H      -6.949939     -0.751349     -1.132673
  H      -5.922703     -0.993128      1.106453
  H      -1.346025     -1.301731      4.516027
  H      -3.081775     -1.392205      4.221836
  H      -1.110071     -0.992906      2.218636
  H      -1.794894      0.631341      2.461815
  H      -4.096939     -0.309620      2.266070
  H      -3.410746     -1.934537      1.971482
  H      -4.294751      3.560694      0.918391
  H      -5.319974      2.914273     -3.554769
  H      -5.111080      0.893617     -5.070990
  H      -4.162490     -1.217099     -4.143566
  H      -6.603857      0.024061      6.161800
  H      -6.805246      0.538286      7.846571
  H      -4.654584     -1.516965      7.202388
  H      -5.581039     -1.330984      8.701641
  H      -7.657441     -2.117068      7.284503
  H      -6.393371     -3.332012      7.672114
  H     -10.159468     -0.901164      4.458171
  H      -8.731781     -2.894023      0.519677
  H      -6.624984     -4.179907     -0.069758
  H      -4.872180     -4.481572      1.672503
  N      -5.221183      0.715202      4.076897
  H      -5.956408      0.577061      3.271149
97
Coordinates from ORCA-job orca E -6477.766516686836
  N      -4.258108      3.323135      4.684865
  Mo     -4.123236      1.413037      5.214221
  N      -4.957916      1.017337      6.952284
  C      -4.273131      1.351534      8.197883
  C      -3.436949      2.608139      8.006025
  N      -2.674769      2.507856      6.743223
  C      -2.371157      3.823831      6.147878
  C      -3.618966      4.369341      5.478975
  C      -1.475560      1.649218      6.851586
  C      -1.181365      1.022182      5.495810
  N      -2.408816      0.442498      4.953166
  H      -3.337001      5.216489      4.827390
  H      -4.317459      4.781184      6.233500
  H      -1.596074      3.668699      5.384405
  H      -1.973055      4.523406      6.905165
  H      -0.420204      0.234172      5.630541
  H      -0.740714      1.765872      4.803565
  H      -1.702666      0.846044      7.566179
  H      -0.613139      2.222547      7.237510
  H      -5.015216      1.532700      8.997302
  H      -3.642681      0.509094      8.543031
  H      -4.111795      3.470517      7.914979
  H      -2.765084      2.786050      8.864884
  C      -5.174888      3.868968      3.680805
  C      -6.474384      4.473015      4.234970
  C      -7.420666      3.453538      4.860251
  O      -7.600725      2.304279      4.003619
  C      -8.208923      2.492980      2.811423
  N      -9.065033      3.495193      2.637236
  C      -9.634454      3.587667      1.414726
  N      -9.430464      2.812380      0.360241
  C      -8.527579      1.796409      0.527412
  C      -8.197090      0.938199     -0.547498
  C      -7.257574     -0.064584     -0.332643
  C      -6.661474     -0.198700      0.925895
  N      -6.940222      0.595405      1.970735
  C      -7.869977      1.580225      1.775363
  C      -2.201238     -0.740251      4.115102
  C      -1.973074     -0.451757      2.608611
  C      -3.234899     -0.850482      1.858907
  O      -3.187415     -0.653116      0.424900
  C      -3.630842      0.524677     -0.040022
  N      -3.754155      1.566775      0.769658
  C      -4.234222      2.711198      0.223408
  N      -4.613456      2.925519     -1.021189
  C      -4.494767      1.851561     -1.865943
  C      -4.906774      1.954794     -3.212465
  C      -4.778892      0.847583     -4.033458
  C      -4.239331     -0.342506     -3.503751
  N      -3.843337     -0.487018     -2.241922
  C      -3.975324      0.595245     -1.432876
  C      -6.085896      0.103474      7.124967
  C      -5.656878     -1.296394      7.603575
  C      -6.603969     -2.392289      7.147009
  O      -6.358636     -2.689570      5.746523
  C      -7.284763     -2.375278      4.826850
  N      -8.375909     -1.700611      5.151571
  C      -9.276071     -1.473528      4.163143
  N      -9.219262     -1.873899      2.907033
  C      -8.095796     -2.577209      2.561271
  C      -7.936458     -3.067586      1.243666
  C      -6.786676     -3.774857      0.931229
  C      -5.799403     -3.951299      1.919388
  N      -5.902959     -3.504554      3.170672
  C      -7.044785     -2.839724      3.488101
  H      -4.642938      4.658647      3.117021
  H      -5.420368      3.070402      2.971333
  H      -6.259189      5.246188      4.990270
  H      -6.988353      4.982386      3.405417
  H      -8.393652      3.913412      5.085261
  H      -6.999882      3.022702      5.779189
  H     -10.347067      4.409418      1.289009
  H      -8.680208      1.090656     -1.512689
  H      -6.965153     -0.746041     -1.132475
  H      -5.923690     -0.981948      1.101311
  H      -1.343234     -1.300923      4.523396
  H      -3.077929     -1.397118      4.224795
  H      -1.110513     -1.016303      2.223949
  H      -1.771826      0.618268      2.460808
  H      -4.088574     -0.295479      2.264478
  H      -3.419251     -1.928112      1.972963
  H      -4.314245      3.557755      0.912198
  H      -5.317016      2.902174     -3.564879
  H      -5.088766      0.882100     -5.079029
  H      -4.129187     -1.221508     -4.146789
  H      -6.603981      0.022626      6.163077
  H      -6.803451      0.536631      7.848003
  H      -4.655076     -1.520539      7.202035
  H      -5.580371     -1.333784      8.701869
  H      -7.658235     -2.118764      7.286056
  H      -6.394618     -3.334252      7.673014
  H     -10.154622     -0.890573      4.457082
  H      -8.726332     -2.878720      0.516154
  H      -6.624287     -4.173069     -0.071416
  H      -4.875758     -4.484856      1.673294
  N      -5.222905      0.713842      4.077333
  H      -5.959450      0.576778      3.271645
97
Coordinates from ORCA-job orca E -6477.766526187820
  N      -4.261206      3.322830      4.686202
  Mo     -4.121932      1.412738      5.214452
  N      -4.954408      1.014682      6.952774
  C      -4.269399      1.349452      8.198157
  C      -3.436464      2.608246      8.006503
  N      -2.674587      2.510841      6.743426
  C      -2.374527      3.827710      6.148325
  C      -3.624019      4.370359      5.480238
  C      -1.473501      1.654710      6.849903
  C      -1.179642      1.029443      5.493156
  N      -2.405893      0.445153      4.952251
  H      -3.344618      5.218395      4.828753
  H      -4.323072      4.780081      6.235396
  H      -1.599705      3.674703      5.384169
  H      -1.977510      4.528118      6.905431
  H      -0.415000      0.244542      5.625931
  H      -0.743382      1.775435      4.800687
  H      -1.697823      0.850465      7.564147
  H      -0.611743      2.229601      7.235062
  H      -5.011318      1.528326      8.998216
  H      -3.636759      0.508161      8.542096
  H      -4.113752      3.468759      7.916081
  H      -2.764999      2.787626      8.865378
  C      -5.179249      3.866898      3.682182
  C      -6.479536      4.468453      4.237377
  C      -7.424016      3.447447      4.862790
  O      -7.602827      2.297966      4.006356
  C      -8.213552      2.484892      2.815174
  N      -9.075714      3.482329      2.643208
  C      -9.647484      3.572563      1.421632
  N      -9.439981      2.799936      0.365914
  C      -8.531311      1.788739      0.530890
  C      -8.197311      0.933452     -0.545161
  C      -7.252474     -0.064854     -0.332204
  C      -6.654121     -0.196926      0.925403
  N      -6.935702      0.595153      1.971167
  C      -7.871153      1.574913      1.777891
  C      -2.195243     -0.741375      4.120401
  C      -1.969630     -0.460439      2.612488
  C      -3.239758     -0.841481      1.868226
  O      -3.190211     -0.649178      0.433251
  C      -3.627812      0.528725     -0.036741
  N      -3.744537      1.575639      0.767832
  C      -4.219390      2.719882      0.216587
  N      -4.598486      2.930259     -1.028672
  C      -4.485886      1.851680     -1.868348
  C      -4.897714      1.950849     -3.215258
  C      -4.776013      0.839222     -4.031101
  C      -4.242644     -0.351290     -3.495991
  N      -3.847061     -0.491975     -2.233682
  C      -3.972928      0.594741     -1.429650
  C      -6.082139      0.100621      7.125473
  C      -5.653323     -1.300960      7.599068
  C      -6.601885     -2.394689      7.140268
  O      -6.358548     -2.689169      5.738870
  C      -7.282951     -2.367217      4.820121
  N      -8.368877     -1.684897      5.146271
  C      -9.268234     -1.450673      4.158718
  N      -9.215793     -1.851168      2.902518
  C      -8.098364     -2.563342      2.555512
  C      -7.945221     -3.056378      1.238213
  C      -6.802100     -3.773952      0.924963
  C      -5.814532     -3.957171      1.911523
  N      -5.912134     -3.507689      3.162356
  C      -7.048073     -2.833544      3.480988
  H      -4.649165      4.658075      3.118782
  H      -5.423329      3.068396      2.972113
  H      -6.264984      5.241260      4.993140
  H      -6.994874      4.977676      3.408587
  H      -8.397442      3.906029      5.088447
  H      -7.002118      3.017197      5.781484
  H     -10.364953      4.390325      1.297637
  H      -8.682410      1.084087     -1.509633
  H      -6.958258     -0.744599     -1.132853
  H      -5.912445     -0.976615      1.099872
  H      -1.334169     -1.295973      4.530472
  H      -3.068788     -1.401786      4.234310
  H      -1.117978     -1.040817      2.226802
  H      -1.750624      0.605478      2.459972
  H      -4.083660     -0.271467      2.272785
  H      -3.440746     -1.915666      1.986670
  H      -4.293803      3.570097      0.901317
  H      -5.302875      2.898803     -3.571937
  H      -5.086073      0.870473     -5.076702
  H      -4.137325     -1.233745     -4.135067
  H      -6.602632      0.022944      6.164603
  H      -6.797914      0.531921      7.851397
  H      -4.652182     -1.524911      7.195693
  H      -5.575467     -1.341598      8.697130
  H      -7.655687     -2.120364      7.281223
  H      -6.393035     -3.338229      7.663643
  H     -10.141815     -0.860662      4.453258
  H      -8.734204     -2.861017      0.511420
  H      -6.645047     -4.175022     -0.077386
  H      -4.895386     -4.497939      1.664446
  N      -5.220034      0.710755      4.078084
  H      -5.955230      0.571284      3.271277
97
Coordinates from ORCA-job orca E -6477.766532571424
  N      -4.265188      3.320182      4.684886
  Mo     -4.126549      1.410483      5.214661
  N      -4.955101      1.013700      6.955033
  C      -4.267280      1.349097      8.198766
  C      -3.434992      2.607947      8.004823
  N      -2.675573      2.509919      6.740463
  C      -2.376669      3.826355      6.144107
  C      -3.627320      4.368283      5.477659
  C      -1.474796      1.653296      6.844305
  C      -1.184335      1.028281      5.486781
  N      -2.411300      0.441987      4.948955
  H      -3.349214      5.216137      4.825419
  H      -4.325484      4.777932      6.233668
  H      -1.603096      3.673076      5.378764
  H      -1.978540      4.527378      6.900080
  H      -0.418017      0.244678      5.617319
  H      -0.751294      1.775060      4.793227
  H      -1.697820      0.848976      7.558868
  H      -0.611798      2.227671      7.227527
  H      -5.007440      1.527983      9.000425
  H      -3.633661      0.508038      8.541465
  H      -4.112680      3.468227      7.915197
  H      -2.762059      2.787983      8.862452
  C      -5.182222      3.864001      3.679890
  C      -6.481714      4.468065      4.234263
  C      -7.428561      3.449478      4.860015
  O      -7.609063      2.299639      4.004544
  C      -8.212880      2.488596      2.810061
  N      -9.070452      3.489243      2.633506
  C      -9.635038      3.581776      1.408783
  N      -9.424741      2.808272      0.354198
  C      -8.521086      1.793426      0.524169
  C      -8.185077      0.936241     -0.549743
  C      -7.246237     -0.066612     -0.331205
  C      -6.655114     -0.200863      0.929506
  N      -6.938730      0.593185      1.973395
  C      -7.868645      1.577138      1.774818
  C      -2.199388     -0.747493      4.121528
  C      -1.972220     -0.472437      2.613007
  C      -3.249680     -0.830187      1.870136
  O      -3.195661     -0.639304      0.434908
  C      -3.629871      0.539020     -0.037126
  N      -3.745287      1.587314      0.765963
  C      -4.217690      2.731711      0.212939
  N      -4.595239      2.941252     -1.032951
  C      -4.483522      1.861464     -1.871222
  C      -4.894403      1.959527     -3.218524
  C      -4.774095      0.846629     -4.032816
  C      -4.242975     -0.344070     -3.495802
  N      -3.848406     -0.483735     -2.233093
  C      -3.973045      0.604220     -1.430537
  C      -6.081725      0.098849      7.130938
  C      -5.649993     -1.302259      7.603604
  C      -6.596785     -2.398349      7.146551
  O      -6.355607     -2.692784      5.744789
  C      -7.282783     -2.374202      4.827706
  N      -8.371648     -1.697713      5.156088
  C      -9.273722     -1.467244      4.170103
  N      -9.220991     -1.866192      2.913404
  C      -8.100515     -2.572455      2.564080
  C      -7.946470     -3.062959      1.245915
  C      -6.800483     -3.775041      0.930579
  C      -5.810992     -3.955006      1.915766
  N      -5.909139     -3.507197      3.167194
  C      -7.047778     -2.838699      3.487922
  H      -4.651052      4.654117      3.116033
  H      -5.426885      3.065283      2.970229
  H      -6.265915      5.240936      4.989648
  H      -6.995869      4.977816      3.405080
  H      -8.401188      3.910388      5.084519
  H      -7.008386      3.019288      5.779538
  H     -10.349131      4.401925      1.281011
  H      -8.664166      1.088667     -1.516941
  H      -6.951218     -0.748200     -1.129982
  H      -5.918240     -0.984004      1.108774
  H      -1.337295     -1.298543      4.534188
  H      -3.071518     -1.409505      4.237025
  H      -1.133086     -1.070971      2.227420
  H      -1.731193      0.588466      2.458149
  H      -4.083133     -0.244595      2.273430
  H      -3.469664     -1.900614      1.989499
  H      -4.290760      3.582958      0.896635
  H      -5.297822      2.907685     -3.576654
  H      -5.083473      0.876976     -5.078654
  H      -4.138836     -1.227538     -4.133692
  H      -6.605139      0.020651      6.171707
  H      -6.795681      0.529571      7.858985
  H      -4.649089     -1.524405      7.198669
  H      -5.570176     -1.342762      8.701555
  H      -7.651058     -2.126939      7.289736
  H      -6.384197     -3.341230      7.669590
  H     -10.150062     -0.882270      4.466513
  H      -8.737005     -2.870200      0.520124
  H      -6.642998     -4.174482     -0.072360
  H      -4.889788     -4.491541      1.667178
  N      -5.227220      0.707784      4.081715
  H      -5.962703      0.569130      3.273775
97
Coordinates from ORCA-job orca E -6477.766534684284
  N      -4.273337      3.313036      4.679600
  Mo     -4.135496      1.404592      5.213507
  N      -4.955945      1.012873      6.958774
  C      -4.262069      1.350430      8.198631
  C      -3.430191      2.608395      7.998277
  N      -2.676471      2.507141      6.730930
  C      -2.379622      3.822260      6.130930
  C      -3.632981      4.362743      5.468259
  C      -1.476553      1.648968      6.830388
  C      -1.193390      1.022524      5.472096
  N      -2.422418      0.433542      4.940859
  H      -3.357685      5.209577      4.813556
  H      -4.328481      4.773193      6.226284
  H      -1.608920      3.667677      5.363006
  H      -1.978709      4.524848      6.883994
  H      -0.424648      0.240723      5.598714
  H      -0.765860      1.769762      4.775736
  H      -1.697450      0.845588      7.546674
  H      -0.610832      2.222384      7.208963
  H      -4.998415      1.530757      9.003421
  H      -3.626916      0.509866      8.539717
  H      -4.107807      3.468840      7.909658
  H      -2.753587      2.789993      8.852717
  C      -5.190053      3.854613      3.673198
  C      -6.489316      4.460678      4.225825
  C      -7.437627      3.443807      4.852470
  O      -7.617844      2.291609      3.999939
  C      -8.214031      2.479311      2.801393
  N      -9.067869      3.481987      2.617737
  C      -9.623203      3.574980      1.388870
  N      -9.407040      2.800135      0.336443
  C      -8.507590      1.782902      0.513912
  C      -8.165620      0.924325     -0.556969
  C      -7.231479     -0.081263     -0.330761
  C      -6.650745     -0.216977      0.934569
  N      -6.939864      0.578863      1.975787
  C      -7.865143      1.565748      1.769622
  C      -2.210724     -0.759727      4.118731
  C      -1.980011     -0.490941      2.610009
  C      -3.267419     -0.809996      1.867462
  O      -3.204770     -0.618624      0.432501
  C      -3.629280      0.563233     -0.039086
  N      -3.740540      1.610675      0.765826
  C      -4.204439      2.759046      0.213975
  N      -4.577738      2.973309     -1.032427
  C      -4.469862      1.894616     -1.872693
  C      -4.877114      1.997641     -3.220728
  C      -4.761264      0.885689     -4.036933
  C      -4.238136     -0.309083     -3.501058
  N      -3.847341     -0.453527     -2.237764
  C      -3.967726      0.633524     -1.433321
  C      -6.081348      0.098149      7.142328
  C      -5.646999     -1.301697      7.616583
  C      -6.593646     -2.399712      7.164307
  O      -6.355005     -2.698055      5.763014
  C      -7.281521     -2.377736      4.846071
  N      -8.366509     -1.694582      5.173379
  C      -9.267792     -1.461404      4.187294
  N      -9.217895     -1.863670      2.931539
  C      -8.101485     -2.576981      2.583350
  C      -7.951008     -3.071992      1.266459
  C      -6.809611     -3.792060      0.952622
  C      -5.820848     -3.975719      1.937867
  N      -5.915535     -3.523348      3.187947
  C      -7.049821     -2.846976      3.507305
  H      -4.658394      4.643371      3.107897
  H      -5.434620      3.054641      2.964905
  H      -6.273230      5.234368      4.980318
  H      -7.002302      4.969896      3.395630
  H      -8.410266      3.905891      5.074746
  H      -7.019007      3.015646      5.773679
  H     -10.334427      4.396708      1.255328
  H      -8.636277      1.077912     -1.528115
  H      -6.931901     -0.763540     -1.127220
  H      -5.917380     -1.001881      1.120026
  H      -1.348429     -1.308124      4.534398
  H      -3.082426     -1.422201      4.235329
  H      -1.160719     -1.116193      2.223930
  H      -1.704981      0.561748      2.454461
  H      -4.083906     -0.200449      2.269066
  H      -3.517949     -1.873921      1.985956
  H      -4.275337      3.608801      0.899885
  H      -5.274321      2.948796     -3.577853
  H      -5.067990      0.919795     -5.083436
  H      -4.137769     -1.191908     -4.140452
  H      -6.609755      0.017537      6.186003
  H      -6.791580      0.530405      7.873075
  H      -4.646858     -1.523766      7.209731
  H      -5.564439     -1.339900      8.714421
  H      -7.647839     -2.128735      7.308877
  H      -6.379196     -3.341017      7.689417
  H     -10.141212     -0.871735      4.483023
  H      -8.740938     -2.877103      0.540620
  H      -6.655602     -4.195942     -0.049079
  H      -4.903617     -4.519743      1.690877
  N      -5.242150      0.699760      4.088313
  H      -5.978421      0.561152      3.279507
97
Coordinates from ORCA-job orca E -6477.766539072132
  N      -4.270309      3.315448      4.681178
  Mo     -4.132965      1.406563      5.214403
  N      -4.956582      1.013919      6.958046
  C      -4.264757      1.350757      8.199153
  C      -3.432388      2.608739      8.000732
  N      -2.676627      2.508056      6.734425
  C      -2.378683      3.823484      6.135546
  C      -3.630880      4.364624      5.471217
  C      -1.476647      1.650054      6.835742
  C      -1.191154      1.023356      5.478032
  N      -2.419696      0.435252      4.945037
  H      -3.354274      5.211646      4.817279
  H      -4.327360      4.775129      6.228320
  H      -1.606820      3.669101      5.368721
  H      -1.978806      4.525547      6.889639
  H      -0.423216      0.240975      5.606061
  H      -0.761853      1.770222      4.782294
  H      -1.698602      0.846811      7.551860
  H      -0.611652      2.223637      7.215661
  H      -5.002340      1.530848      9.002897
  H      -3.630302      0.509929      8.540920
  H      -4.109763      3.469310      7.911462
  H      -2.756995      2.789832      8.856214
  C      -5.186695      3.857713      3.674839
  C      -6.486083      4.463744      4.227250
  C      -7.434021      3.446936      4.854413
  O      -7.615220      2.295461      4.001075
  C      -8.214395      2.483864      2.804132
  N      -9.068554      3.486719      2.623108
  C      -9.626795      3.580518      1.395648
  N      -9.412940      2.806579      0.342079
  C      -8.512772      1.789449      0.516713
  C      -8.172370      0.932441     -0.555883
  C      -7.236853     -0.072569     -0.332827
  C      -6.654018     -0.209796      0.931421
  N      -6.941571      0.584376      1.974225
  C      -7.867673      1.571141      1.770893
  C      -2.208959     -0.757070      4.121378
  C      -1.979463     -0.486568      2.612760
  C      -3.264531     -0.816730      1.871012
  O      -3.205423     -0.627121      0.435721
  C      -3.630984      0.553881     -0.037044
  N      -3.739869      1.603180      0.765693
  C      -4.203876      2.750768      0.212181
  N      -4.579575      2.962485     -1.033921
  C      -4.474567      1.881758     -1.871859
  C      -4.883666      1.982336     -3.219542
  C      -4.769718      0.868733     -4.033672
  C      -4.246738     -0.325382     -3.496126
  N      -3.854231     -0.467535     -2.233135
  C      -3.972501      0.621254     -1.430729
  C      -6.081636      0.098124      7.138830
  C      -5.646741     -1.301911      7.611927
  C      -6.592237     -2.399921      7.157217
  O      -6.351838     -2.695444      5.755578
  C      -7.279906     -2.378150      4.839034
  N      -8.368264     -1.700907      5.167541
  C      -9.270959     -1.470922      4.182059
  N      -9.219220     -1.870943      2.925632
  C      -8.099170     -2.577837      2.576135
  C      -7.946238     -3.069636      1.258309
  C      -6.800587     -3.782173      0.942648
  C      -5.810588     -3.961964      1.927364
  N      -5.907901     -3.513266      3.178579
  C      -7.045933     -2.843840      3.499489
  H      -4.654755      4.646447      3.109764
  H      -5.431212      3.057913      2.966324
  H      -6.270329      5.238140      4.981121
  H      -6.999302      4.972162      3.396683
  H      -8.406399      3.909017      5.077682
  H      -7.014619      3.018102      5.774935
  H     -10.337858      4.402716      1.264167
  H      -8.645116      1.086960     -1.525871
  H      -6.938108     -0.753599     -1.130668
  H      -5.919971     -0.994673      1.114332
  H      -1.347541     -1.307683      4.535981
  H      -3.081929     -1.417867      4.237770
  H      -1.154439     -1.104100      2.226545
  H      -1.714362      0.568697      2.457314
  H      -4.085531     -0.213315      2.273110
  H      -3.506658     -1.882444      1.990786
  H      -4.272133      3.602418      0.896055
  H      -5.280612      2.933074     -3.578074
  H      -5.077809      0.901052     -5.079830
  H      -4.147924     -1.209610     -4.133816
  H      -6.608397      0.018144      6.181564
  H      -6.793334      0.528993      7.868985
  H      -4.645998     -1.522636      7.205824
  H      -5.565326     -1.341466      8.709803
  H      -7.646775     -2.129880      7.301036
  H      -6.377681     -3.341888      7.681111
  H     -10.147010     -0.885638      4.478766
  H      -8.737640     -2.878039      0.533173
  H      -6.643998     -4.182505     -0.060081
  H      -4.889980     -4.499561      1.678825
  N      -5.238262      0.702862      4.086840
  H      -5.974869      0.563947      3.279405
97
Coordinates from ORCA-job orca E -6477.766539177040
  N      -4.269930      3.314831      4.681693
  Mo     -4.133275      1.406047      5.215490
  N      -4.957093      1.014374      6.959361
  C      -4.265027      1.351091      8.200347
  C      -3.432187      2.608676      8.001589
  N      -2.676737      2.507454      6.735074
  C      -2.378319      3.822765      6.136104
  C      -3.630296      4.364049      5.471457
  C      -1.477021      1.648997      6.836402
  C      -1.191668      1.022143      5.478747
  N      -2.420342      0.434254      4.945914
  H      -3.353427      5.210840      4.817333
  H      -4.326706      4.774920      6.228430
  H      -1.606214      3.668224      5.369557
  H      -1.978567      4.524816      6.890272
  H      -0.423836      0.239635      5.606707
  H      -0.762284      1.768927      4.782938
  H      -1.699392      0.845906      7.552565
  H      -0.611834      2.222254      7.216347
  H      -5.002491      1.531454      9.004133
  H      -3.630777      0.510125      8.542176
  H      -4.109099      3.469603      7.912321
  H      -2.756479      2.789562      8.856858
  C      -5.185787      3.856970      3.674800
  C      -6.484851      4.464404      4.226427
  C      -7.433779      3.448767      4.853905
  O      -7.615737      2.296977      4.001110
  C      -8.214213      2.485180      2.803813
  N      -9.068062      3.488183      2.622001
  C      -9.625996      3.581428      1.394356
  N      -9.412152      2.806793      0.341291
  C      -8.512333      1.789501      0.516752
  C      -8.172060      0.931627     -0.555219
  C      -7.236963     -0.073555     -0.331304
  C      -6.654282     -0.210020      0.933147
  N      -6.941873      0.584788      1.975403
  C      -7.867640      1.571701      1.771206
  C      -2.209847     -0.757060      4.120793
  C      -1.980179     -0.484861      2.612422
  C      -3.264917     -0.815667      1.870424
  O      -3.206088     -0.625744      0.435188
  C      -3.632069      0.555092     -0.037683
  N      -3.741248      1.604548      0.764806
  C      -4.205761      2.751807      0.211014
  N      -4.581368      2.963142     -1.035181
  C      -4.475835      1.882316     -1.872893
  C      -4.884794      1.982467     -3.220653
  C      -4.770322      0.868735     -4.034538
  C      -4.247048     -0.325088     -3.496669
  N      -3.854728     -0.466865     -2.233563
  C      -3.973491      0.622045     -1.431407
  C      -6.081985      0.098377      7.140275
  C      -5.646831     -1.301860      7.612670
  C      -6.591955     -2.399712      7.156816
  O      -6.350789     -2.694292      5.755056
  C      -7.278901     -2.377646      4.838328
  N      -8.367682     -1.700924      5.166585
  C      -9.270520     -1.471796      4.181046
  N      -9.218603     -1.872212      2.924748
  C      -8.098304     -2.578850      2.575583
  C      -7.945335     -3.071394      1.258044
  C      -6.799553     -3.783869      0.942726
  C      -5.809383     -3.962700      1.927449
  N      -5.906645     -3.513168      3.178367
  C      -7.044850     -2.843891      3.498986
  H      -4.653218      4.644951      3.109262
  H      -5.430671      3.056782      2.966857
  H      -6.268821      5.239196      4.979799
  H      -6.997295      4.972691      3.395299
  H      -8.405839      3.911652      5.076840
  H      -7.014808      3.019995      5.774655
  H     -10.336894      4.403678      1.262325
  H      -8.644658      1.085586     -1.525367
  H      -6.938359     -0.755352     -1.128556
  H      -5.920577     -0.995134      1.116416
  H      -1.348701     -1.308627      4.534731
  H      -3.083229     -1.417421      4.236397
  H      -1.154499     -1.101185      2.225722
  H      -1.716166      0.570874      2.458187
  H      -4.086396     -0.213083      2.272838
  H      -3.506042     -1.881639      1.989896
  H      -4.274131      3.603654      0.894581
  H      -5.281996      2.932998     -3.579448
  H      -5.078195      0.900746     -5.080769
  H      -4.147750     -1.209415     -4.134145
  H      -6.609048      0.018667      6.183158
  H      -6.793406      0.528918      7.870889
  H      -4.645873     -1.522014      7.206783
  H      -5.565832     -1.342108      8.710548
  H      -7.646570     -2.129758      7.300197
  H      -6.377707     -3.342014      7.680227
  H     -10.146746     -0.886695      4.477580
  H      -8.736853     -2.880470      0.532842
  H      -6.642849     -4.184625     -0.059811
  H      -4.888599     -4.500075      1.679110
  N      -5.239176      0.702307      4.088472
  H      -5.975161      0.563055      3.280780
97
Coordinates from ORCA-job orca E -6477.766540646755
  N      -4.270877      3.313474      4.681828
  Mo     -4.134878      1.404862      5.216792
  N      -4.957526      1.014650      6.961711
  C      -4.264267      1.351371      8.201986
  C      -3.431252      2.608574      8.002067
  N      -2.677207      2.506713      6.734688
  C      -2.378932      3.821988      6.135484
  C      -3.631218      4.362969      5.471129
  C      -1.477589      1.647865      6.835058
  C      -1.193540      1.020951      5.477192
  N      -2.422576      0.432328      4.945972
  H      -3.354760      5.209706      4.816765
  H      -4.327364      4.773831      6.228359
  H      -1.606862      3.667584      5.368886
  H      -1.979220      4.524133      6.889580
  H      -0.424995      0.238961      5.604046
  H      -0.765564      1.768093      4.780888
  H      -1.699739      0.844926      7.551465
  H      -0.611909      2.220837      7.214284
  H      -5.000978      1.531908      9.006418
  H      -3.629821      0.510376      8.543430
  H      -4.107791      3.469834      7.913249
  H      -2.754479      2.789402      8.856494
  C      -5.185903      3.855047      3.673908
  C      -6.484868      4.464009      4.224039
  C      -7.434656      3.449732      4.852311
  O      -7.617666      2.297392      4.000345
  C      -8.215142      2.485375      2.802566
  N      -9.068248      3.488859      2.619697
  C      -9.625040      3.582128      1.391550
  N      -9.410578      2.807250      0.338788
  C      -8.511481      1.789508      0.515338
  C      -8.170338      0.931542     -0.556287
  C      -7.235957     -0.074032     -0.331331
  C      -6.654991     -0.210948      0.933949
  N      -6.943495      0.583760      1.975927
  C      -7.868363      1.571325      1.770531
  C      -2.212544     -0.759172      4.121161
  C      -1.981763     -0.487273      2.612901
  C      -3.268361     -0.810818      1.871196
  O      -3.208089     -0.621997      0.435885
  C      -3.632660      0.558843     -0.038035
  N      -3.740824      1.609117      0.763501
  C      -4.203936      2.756450      0.208671
  N      -4.579082      2.967122     -1.037782
  C      -4.474556      1.885459     -1.874524
  C      -4.883009      1.984912     -3.222515
  C      -4.769336      0.870481     -4.035484
  C      -4.247444     -0.323468     -3.496494
  N      -3.855782     -0.464650     -2.233154
  C      -3.973671      0.625011     -1.431895
  C      -6.081662      0.097901      7.143755
  C      -5.645276     -1.302497      7.614750
  C      -6.589844     -2.400313      7.157778
  O      -6.348191     -2.693319      5.755716
  C      -7.276999     -2.377736      4.839333
  N      -8.366088     -1.701599      5.167892
  C      -9.269492     -1.473220      4.182743
  N      -9.217947     -1.873902      2.926493
  C      -8.097487     -2.580141      2.577074
  C      -7.944985     -3.073195      1.259670
  C      -6.799098     -3.785394      0.944048
  C      -5.808355     -3.963423      1.928342
  N      -5.905132     -3.513355      3.179120
  C      -7.043417     -2.844331      3.500047
  H      -4.652527      4.642158      3.107898
  H      -5.430691      3.054286      2.966568
  H      -6.268933      5.239810      4.976395
  H      -6.996450      4.971483      3.391879
  H      -8.406356      3.913435      5.075063
  H      -7.015816      3.021190      5.773232
  H     -10.335427      4.404705      1.258794
  H      -8.641739      1.085751     -1.526979
  H      -6.936619     -0.755955     -1.128199
  H      -5.921931     -0.996546      1.117683
  H      -1.351978     -1.311445      4.535420
  H      -3.086651     -1.418611      4.236383
  H      -1.159625     -1.108128      2.225905
  H      -1.711562      0.567055      2.459267
  H      -4.086434     -0.203328      2.273030
  H      -3.515199     -1.875439      1.991291
  H      -4.271363      3.608981      0.891492
  H      -5.279138      2.935555     -3.582204
  H      -5.076754      0.901995     -5.081862
  H      -4.148757     -1.208419     -4.133195
  H      -6.610079      0.018434      6.187361
  H      -6.792082      0.527710      7.875766
  H      -4.644182     -1.521475      7.208563
  H      -5.564179     -1.343819      8.712576
  H      -7.644551     -2.130659      7.301023
  H      -6.375632     -3.343083      7.680363
  H     -10.145862     -0.888524      4.479642
  H      -8.736978     -2.882967      0.534795
  H      -6.642629     -4.186344     -0.058444
  H      -4.887499     -4.500563      1.679751
  N      -5.242747      0.700857      4.091668
  H      -5.978360      0.560880      3.284319
97
Coordinates from ORCA-job orca E -6477.766540783618
  N      -4.271172      3.313295      4.682295
  Mo     -4.135187      1.404683      5.217438
  N      -4.957268      1.014688      6.962784
  C      -4.263535      1.351225      8.202819
  C      -3.430590      2.608388      8.002633
  N      -2.677258      2.506559      6.734818
  C      -2.379204      3.821990      6.135770
  C      -3.631700      4.362830      5.471672
  C      -1.477504      1.647748      6.834605
  C      -1.193914      1.021162      5.476494
  N      -2.423031      0.432155      4.945883
  H      -3.355543      5.209740      4.817404
  H      -4.327803      4.773410      6.229105
  H      -1.607156      3.667891      5.369097
  H      -1.979573      4.524031      6.889996
  H      -0.425017      0.239421      5.602780
  H      -0.766592      1.768611      4.780138
  H      -1.699352      0.844664      7.550943
  H      -0.611746      2.220733      7.213640
  H      -4.999932      1.531689      9.007562
  H      -3.628984      0.510187      8.543989
  H      -4.107081      3.469728      7.914234
  H      -2.753287      2.789111      8.856657
  C      -5.185751      3.854657      3.673884
  C      -6.484972      4.463737      4.223211
  C      -7.434872      3.449570      4.851449
  O      -7.617943      2.297147      3.999529
  C      -8.215185      2.485081      2.801675
  N      -9.067867      3.488851      2.618494
  C      -9.624302      3.582260      1.390188
  N      -9.409752      2.807337      0.337489
  C      -8.511078      1.789272      0.514359
  C      -8.169815      0.931274     -0.557212
  C      -7.235869     -0.074587     -0.331964
  C      -6.655505     -0.211808      0.933618
  N      -6.944133      0.582834      1.975534
  C      -7.868486      1.570790      1.769766
  C      -2.213238     -0.759530      4.121364
  C      -1.982086     -0.487756      2.613109
  C      -3.269176     -0.809189      1.871355
  O      -3.208145     -0.620573      0.436037
  C      -3.632804      0.560068     -0.038208
  N      -3.741513      1.610413      0.763159
  C      -4.204542      2.757628      0.208020
  N      -4.579289      2.968086     -1.038584
  C      -4.474259      1.886332     -1.875154
  C      -4.882345      1.985522     -3.223287
  C      -4.768190      0.871038     -4.036092
  C      -4.246156     -0.322740     -3.496805
  N      -3.854862     -0.463671     -2.233341
  C      -3.973251      0.626048     -1.432230
  C      -6.081126      0.097691      7.145254
  C      -5.644345     -1.302888      7.615432
  C      -6.588944     -2.400423      7.157935
  O      -6.347307     -2.692531      5.755682
  C      -7.276705     -2.377510      4.839704
  N      -8.365769     -1.701485      5.168629
  C      -9.269604     -1.473359      4.183835
  N      -9.218557     -1.874253      2.927621
  C      -8.098164     -2.580415      2.577847
  C      -7.946198     -3.073770      1.260495
  C      -6.800418     -3.786003      0.944549
  C      -5.809234     -3.963745      1.928450
  N      -5.905455     -3.513314      3.179145
  C      -7.043665     -2.844313      3.500420
  H      -4.652080      4.641640      3.107959
  H      -5.430186      3.053764      2.966564
  H      -6.269488      5.239882      4.975350
  H      -6.996245      4.970841      3.390633
  H      -8.406575      3.913286      5.074171
  H      -7.016020      3.020993      5.772350
  H     -10.334404      4.405052      1.257231
  H      -8.640787      1.085733     -1.528076
  H      -6.936346     -0.756524     -1.128743
  H      -5.922713     -0.997659      1.117391
  H      -1.352828     -1.311953      4.535777
  H      -3.087524     -1.418743      4.236488
  H      -1.160899     -1.109866      2.226091
  H      -1.710031      0.566119      2.459632
  H      -4.086270     -0.200224      2.272900
  H      -3.517716     -1.873403      1.991607
  H      -4.272604      3.610163      0.890794
  H      -5.278616      2.936022     -3.583199
  H      -5.075347      0.902346     -5.082553
  H      -4.147067     -1.207750     -4.133363
  H      -6.610276      0.018540      6.189230
  H      -6.790972      0.527150      7.878024
  H      -4.643277     -1.521491      7.208988
  H      -5.563082     -1.344831      8.713219
  H      -7.643613     -2.130659      7.301272
  H      -6.374940     -3.343536      7.679999
  H     -10.145970     -0.888819      4.481049
  H      -8.738477     -2.883714      0.535889
  H      -6.644390     -4.187266     -0.057887
  H      -4.888515     -4.501015      1.679623
  N      -5.243996      0.700673      4.093005
  H      -5.979268      0.560293      3.286010
97
Coordinates from ORCA-job orca E -6477.766541426789
  N      -4.271468      3.313324      4.682722
  Mo     -4.135189      1.404711      5.217887
  N      -4.956747      1.014400      6.963462
  C      -4.262821      1.350807      8.203407
  C      -3.430157      2.608130      8.003189
  N      -2.677320      2.506605      6.735070
  C      -2.379637      3.822253      6.136214
  C      -3.632347      4.362887      5.472353
  C      -1.477270      1.648112      6.834344
  C      -1.193857      1.022004      5.475949
  N      -2.422940      0.432611      4.945649
  H      -3.356536      5.210067      4.818295
  H      -4.328534      4.773018      6.229962
  H      -1.607660      3.668496      5.369407
  H      -1.980092      4.524188      6.890573
  H      -0.424664      0.240494      5.601849
  H      -0.767016      1.769756      4.779651
  H      -1.698651      0.844734      7.550492
  H      -0.611623      2.221299      7.213333
  H      -4.999071      1.531097      9.008331
  H      -3.628133      0.509783      8.544366
  H      -4.106846      3.469356      7.915145
  H      -2.752516      2.788872      8.856936
  C      -5.185694      3.854554      3.673945
  C      -6.485210      4.463502      4.222681
  C      -7.435209      3.449259      4.850613
  O      -7.618095      2.296921      3.998516
  C      -8.214966      2.484955      2.800525
  N      -9.067240      3.488984      2.617037
  C      -9.623217      3.582590      1.388526
  N      -9.408497      2.807661      0.335880
  C      -8.510247      1.789271      0.513082
  C      -8.168867      0.931205     -0.558401
  C      -7.235407     -0.074994     -0.332811
  C      -6.655645     -0.212488      0.933056
  N      -6.944377      0.582183      1.974879
  C      -7.868224      1.570491      1.768723
  C      -2.213110     -0.759525      4.121804
  C      -1.981953     -0.488445      2.613430
  C      -3.269674     -0.808130      1.871969
  O      -3.208258     -0.619810      0.436588
  C      -3.632802      0.560749     -0.037940
  N      -3.741404      1.611289      0.763206
  C      -4.204227      2.758466      0.207819
  N      -4.578965      2.968716     -1.038818
  C      -4.474218      1.886724     -1.875121
  C      -4.882540      1.985624     -3.223202
  C      -4.768723      0.870922     -4.035747
  C      -4.246712     -0.322793     -3.496253
  N      -3.855198     -0.463438     -2.232841
  C      -3.973317      0.626495     -1.431964
  C      -6.080523      0.097344      7.146130
  C      -5.643606     -1.303406      7.615704
  C      -6.588270     -2.400697      7.157763
  O      -6.346733     -2.692072      5.755350
  C      -7.276672     -2.377444      4.839764
  N      -8.365803     -1.701748      5.169153
  C      -9.270087     -1.473846      4.184728
  N      -9.219436     -1.874718      2.928491
  C      -8.099016     -2.580593      2.578250
  C      -7.947500     -3.073968      1.260855
  C      -6.801710     -3.785985      0.944478
  C      -5.810061     -3.963441      1.927956
  N      -5.905811     -3.512899      3.178653
  C      -7.044065     -2.844197      3.500396
  H      -4.651845      4.641545      3.108191
  H      -5.429792      3.053648      2.966512
  H      -6.270156      5.239739      4.974857
  H      -6.996262      4.970456      3.389876
  H      -8.406965      3.912941      5.073182
  H      -7.016525      3.020563      5.771533
  H     -10.333042      4.405581      1.255320
  H      -8.639390      1.085923     -1.529446
  H      -6.935763     -0.756987     -1.129499
  H      -5.923223     -0.998641      1.117123
  H      -1.352634     -1.311593      4.536556
  H      -3.087257     -1.418877      4.237196
  H      -1.161753     -1.111875      2.226414
  H      -1.708196      0.564921      2.459557
  H      -4.085787     -0.197780      2.273361
  H      -3.519798     -1.871931      1.992533
  H      -4.272071      3.611191      0.890393
  H      -5.278761      2.936084     -3.583276
  H      -5.076151      0.901991     -5.082136
  H      -4.147862     -1.207969     -4.132620
  H      -6.610147      0.018497      6.190336
  H      -6.789986      0.526615      7.879383
  H      -4.642568     -1.521828      7.209093
  H      -5.562245     -1.345838      8.713463
  H      -7.642910     -2.130891      7.301262
  H      -6.374368     -3.344090      7.679377
  H     -10.146514     -0.889552      4.482259
  H      -8.740073     -2.884014      0.536545
  H      -6.646083     -4.187411     -0.057956
  H      -4.889341     -4.500543      1.678773
  N      -5.244579      0.700658      4.093829
  H      -5.979399      0.559947      3.287112
97
Coordinates from ORCA-job orca E -6477.766541246172
  N      -4.271593      3.313398      4.683118
  Mo     -4.135003      1.404804      5.218263
  N      -4.956211      1.014095      6.963920
  C      -4.262276      1.350460      8.203866
  C      -3.429830      2.607926      8.003650
  N      -2.677277      2.506591      6.735364
  C      -2.379806      3.822365      6.136585
  C      -3.632641      4.362938      5.472933
  C      -1.477014      1.648353      6.834370
  C      -1.193576      1.022574      5.475797
  N      -2.422637      0.433147      4.945480
  H      -3.357021      5.210298      4.819030
  H      -4.328860      4.772791      6.230667
  H      -1.607963      3.668740      5.369621
  H      -1.980201      4.524202      6.890996
  H      -0.424366      0.241067      5.601619
  H      -0.766782      1.770430      4.779605
  H      -1.698093      0.844737      7.550342
  H      -0.611511      2.221722      7.213417
  H      -4.998493      1.530684      9.008842
  H      -3.627535      0.509451      8.544756
  H      -4.106725      3.469011      7.915793
  H      -2.752005      2.788748      8.857229
  C      -5.185604      3.854612      3.674167
  C      -6.485339      4.463392      4.222566
  C      -7.435553      3.448987      4.849919
  O      -7.618106      2.296855      3.997485
  C      -8.214709      2.485021      2.799408
  N      -9.066614      3.489271      2.615666
  C      -9.622275      3.582998      1.386995
  N      -9.407523      2.807973      0.334443
  C      -8.509653      1.789292      0.511932
  C      -8.168296      0.931051     -0.559424
  C      -7.235237     -0.075416     -0.333538
  C      -6.655838     -0.213011      0.932515
  N      -6.944547      0.581799      1.974212
  C      -7.867994      1.570347      1.767719
  C      -2.212846     -0.759187      4.121882
  C      -1.981929     -0.488391      2.613442
  C      -3.269744     -0.808130      1.872105
  O      -3.208332     -0.619705      0.436718
  C      -3.632925      0.560857     -0.037770
  N      -3.741609      1.611360      0.763428
  C      -4.204404      2.758551      0.208047
  N      -4.579201      2.968826     -1.038562
  C      -4.474506      1.886836     -1.874881
  C      -4.883040      1.985718     -3.222890
  C      -4.769303      0.871014     -4.035455
  C      -4.247111     -0.322662     -3.496038
  N      -3.855390     -0.463276     -2.232690
  C      -3.973490      0.626645     -1.431779
  C      -6.080072      0.097165      7.146654
  C      -5.643277     -1.303695      7.616003
  C      -6.588010     -2.400793      7.157731
  O      -6.346495     -2.691696      5.755229
  C      -7.276720     -2.377257      4.839842
  N      -8.365907     -1.701786      5.169487
  C      -9.270449     -1.474059      4.185259
  N      -9.220025     -1.874982      2.929032
  C      -8.099578     -2.580684      2.578540
  C      -7.948348     -3.074178      1.261158
  C      -6.802515     -3.786013      0.944555
  C      -5.810546     -3.963149      1.927762
  N      -5.906022     -3.512479      3.178436
  C      -7.044336     -2.844008      3.500436
  H      -4.651648      4.641634      3.108555
  H      -5.429531      3.053746      2.966619
  H      -6.270581      5.239451      4.975018
  H      -6.996172      4.970502      3.389724
  H      -8.407382      3.912656      5.072208
  H      -7.017248      3.020077      5.770909
  H     -10.331806      4.406202      1.253550
  H      -8.638532      1.085908     -1.530587
  H      -6.935586     -0.757515     -1.130139
  H      -5.923698     -0.999370      1.116883
  H      -1.352278     -1.311045      4.536716
  H      -3.086844     -1.418710      4.237481
  H      -1.161755     -1.111843      2.226386
  H      -1.708172      0.564923      2.459264
  H      -4.085816     -0.197771      2.273587
  H      -3.519913     -1.871915      1.992642
  H      -4.272340      3.611246      0.890651
  H      -5.279364      2.936158     -3.582903
  H      -5.076943      0.902056     -5.081782
  H      -4.148300     -1.207812     -4.132447
  H      -6.609874      0.018490      6.190942
  H      -6.789366      0.526463      7.880056
  H      -4.642239     -1.522135      7.209405
  H      -5.561974     -1.346379      8.713755
  H      -7.642628     -2.130948      7.301322
  H      -6.374193     -3.344367      7.679066
  H     -10.146939     -0.889923      4.482921
  H      -8.741138     -2.884394      0.537042
  H      -6.647143     -4.187619     -0.057848
  H      -4.889788     -4.500088      1.678380
  N      -5.244744      0.700764      4.094326
  H      -5.979056      0.559768      3.287831
