85
Coordinates from ORCA-job orca E -5475.442634616488
  N      -3.933498     -3.483848      2.577994
  C      -3.931236     -4.091544      1.263170
  C      -3.146687     -5.396776      1.304936
  N      -3.596753     -6.170178      2.454900
  C      -4.817703     -6.921232      2.168230
  C      -5.693866     -6.964528      3.437297
  N      -5.909310     -5.631993      3.935428
  Mo     -4.003424     -4.796575      4.070249
  N      -2.045324     -5.191274      4.441631
  C      -1.472723     -6.269640      3.666370
  C      -2.554023     -7.061532      2.932879
  H      -0.925313     -6.990190      4.297777
  H      -0.738506     -5.884160      2.933056
  H      -3.014050     -7.763738      3.633213
  H      -2.112979     -7.642759      2.106507
  H      -6.624225     -7.501896      3.202651
  H      -5.179347     -7.573652      4.197291
  H      -5.372970     -6.396693      1.391911
  H      -4.585330     -7.933477      1.805566
  H      -3.476021     -3.456511      0.494990
  H      -4.966144     -4.290651      0.936951
  H      -2.095897     -5.144015      1.461664
  H      -3.245662     -5.967405      0.368801
  C      -1.818154      0.465840      1.368825
  C      -1.663338     -0.424959      2.339273
  C      -0.903496     -0.087349      3.588764
  C      -2.172736     -1.833155      2.225151
  C      -3.691114     -2.054431      2.542325
  C      -4.574595     -1.324313      1.509640
  C      -4.005080     -1.432129      3.902500
  C      -7.359542     -5.703910      6.838325
  C      -8.272348     -5.229439      5.998679
  C      -9.306964     -4.233325      6.431594
  C      -8.331735     -5.679969      4.571530
  C      -7.208906     -5.068909      3.649448
  C      -7.684414     -5.293918      2.190729
  C      -7.157817     -3.546834      3.830262
  C      -3.212855     -5.323093      8.360169
  C      -2.788174     -5.906102      7.241505
  C      -3.702922     -6.704248      6.371676
  C      -1.376365     -5.788679      6.766360
  C      -1.203233     -4.807489      5.550253
  C       0.303660     -4.780459      5.203526
  C      -1.552268     -3.390017      6.009042
  H      -1.446693      1.474327      1.456742
  H      -2.320686      0.228983      0.446344
  H      -1.476009     -0.343096      4.476819
  H      -0.653209      0.970827      3.620866
  H       0.024392     -0.660174      3.616267
  H      -1.632545     -2.485956      2.915267
  H      -1.987102     -2.188271      1.209206
  H      -4.496546     -0.250538      1.657512
  H      -5.613241     -1.617895      1.646161
  H      -4.289752     -1.542739      0.484025
  H      -5.066898     -1.520684      4.113643
  H      -3.439082     -1.945545      4.670125
  H      -3.746233     -0.376650      3.892004
  H      -6.659340     -6.457425      6.520840
  H      -7.301149     -5.383903      7.866680
  H     -10.284714     -4.716450      6.455380
  H      -9.369274     -3.403377      5.730863
  H      -9.092074     -3.847601      7.425732
  H      -8.233453     -6.767337      4.527563
  H      -9.301007     -5.411154      4.149769
  H      -7.788341     -6.346732      1.940253
  H      -6.980319     -4.831744      1.502782
  H      -8.654832     -4.823236      2.043530
  H      -8.019444     -3.078161      3.358095
  H      -7.150229     -3.260767      4.876766
  H      -6.242942     -3.197138      3.357439
  H      -4.225706     -5.436038      8.714252
  H      -2.556083     -4.740956      8.984430
  H      -3.906233     -6.127306      5.438262
  H      -3.232342     -7.646006      6.086467
  H      -4.638979     -6.921284      6.882173
  H      -0.734409     -5.439436      7.576402
  H      -1.020226     -6.774945      6.456522
  H       0.719664     -5.774886      5.061915
  H       0.852040     -4.301057      6.011451
  H       0.461737     -4.205649      4.293283
  H      -2.622459     -3.300963      6.143086
  H      -1.048684     -3.155911      6.944375
  H      -1.230392     -2.680198      5.252453
  N      -4.807842     -3.324151      5.382415
  N      -5.344120     -2.342535      6.257193
85
Coordinates from ORCA-job orca E -5475.511209040737
  N      -3.921117     -3.420802      2.644111
  C      -3.918540     -4.012320      1.314631
  C      -3.138736     -5.311891      1.329677
  N      -3.595435     -6.112724      2.462224
  C      -4.821710     -6.862044      2.148784
  C      -5.697156     -6.939992      3.412821
  N      -5.919826     -5.615229      3.950422
  Mo     -4.016420     -4.777543      4.121997
  N      -2.058094     -5.190420      4.490186
  C      -1.474539     -6.249664      3.685356
  C      -2.548176     -7.021164      2.925362
  H      -0.930553     -6.987653      4.300499
  H      -0.733954     -5.842707      2.968925
  H      -3.012640     -7.743319      3.605315
  H      -2.102933     -7.580941      2.084608
  H      -6.627030     -7.474368      3.163228
  H      -5.180921     -7.569527      4.157250
  H      -5.376117     -6.317718      1.381720
  H      -4.584590     -7.865310      1.759850
  H      -3.456087     -3.364422      0.559133
  H      -4.954531     -4.200072      0.979301
  H      -2.085861     -5.062915      1.494275
  H      -3.235096     -5.864618      0.381234
  C      -1.745972      0.420764      1.147542
  C      -1.596714     -0.405573      2.183428
  C      -0.812292      0.003803      3.398726
  C      -2.139223     -1.809566      2.177552
  C      -3.659617     -1.976731      2.529611
  C      -4.557345     -1.311887      1.464590
  C      -3.930382     -1.231711      3.829937
  C      -7.379218     -5.790042      6.858203
  C      -8.305911     -5.321014      6.021921
  C      -9.374201     -4.366685      6.474613
  C      -8.345090     -5.737747      4.579343
  C      -7.242474     -5.070303      3.671320
  C      -7.702515     -5.278500      2.204160
  C      -7.249815     -3.550134      3.882780
  C      -3.244330     -5.434656      8.418568
  C      -2.813331     -5.986620      7.281408
  C      -3.728973     -6.760231      6.386841
  C      -1.397407     -5.854217      6.811583
  C      -1.218267     -4.836996      5.624631
  C       0.289605     -4.801512      5.281316
  C      -1.569704     -3.432672      6.127524
  H      -1.349542      1.429370      1.159287
  H      -2.268405      0.127010      0.245791
  H      -1.380026     -0.175237      4.313943
  H      -0.536721      1.059255      3.352935
  H       0.106598     -0.589053      3.458923
  H      -1.600819     -2.424017      2.907977
  H      -1.974249     -2.242822      1.184775
  H      -4.462945     -0.227907      1.532440
  H      -5.600370     -1.581478      1.644829
  H      -4.297397     -1.608609      0.447054
  H      -4.989266     -1.274031      4.069210
  H      -3.357920     -1.679518      4.633893
  H      -3.647765     -0.183693      3.713590
  H      -6.650237     -6.516204      6.524582
  H      -7.334854     -5.490668      7.898922
  H     -10.342126     -4.879555      6.480568
  H      -9.459350     -3.517295      5.792543
  H      -9.175977     -3.997920      7.482775
  H      -8.212654     -6.823586      4.509478
  H      -9.323670     -5.489220      4.157908
  H      -7.772646     -6.332533      1.928025
  H      -7.008263     -4.777975      1.526004
  H      -8.689674     -4.833730      2.062819
  H      -8.131843     -3.106534      3.414233
  H      -7.256489     -3.284075      4.936829
  H      -6.348745     -3.147714      3.420377
  H      -4.264398     -5.557591      8.764577
  H      -2.586118     -4.867191      9.064418
  H      -3.927783     -6.157883      5.467592
  H      -3.260274     -7.697148      6.070472
  H      -4.670993     -6.988936      6.886962
  H      -0.755931     -5.527109      7.635270
  H      -1.038009     -6.834437      6.473477
  H       0.707050     -5.795401      5.109802
  H       0.837670     -4.345821      6.107997
  H       0.452286     -4.196898      4.385884
  H      -2.644393     -3.342322      6.264191
  H      -1.067250     -3.228411      7.074925
  H      -1.243895     -2.695139      5.392903
  N      -4.775150     -3.379640      5.493880
  N      -5.262361     -2.523652      6.349823
85
Coordinates from ORCA-job orca E -5475.556585932095
  N      -3.922931     -3.413035      2.635438
  C      -3.921925     -4.014334      1.299227
  C      -3.142542     -5.313011      1.317386
  N      -3.599927     -6.116199      2.457528
  C      -4.833107     -6.870595      2.145231
  C      -5.700760     -6.945125      3.410474
  N      -5.920645     -5.611469      3.949583
  Mo     -4.021838     -4.769313      4.120472
  N      -2.061916     -5.188331      4.487331
  C      -1.474379     -6.253998      3.682156
  C      -2.546439     -7.028589      2.925613
  H      -0.930170     -6.990498      4.299885
  H      -0.732115     -5.847947      2.965928
  H      -3.012304     -7.749955      3.608252
  H      -2.102033     -7.591621      2.084909
  H      -6.632988     -7.479949      3.166400
  H      -5.181882     -7.574814      4.155028
  H      -5.388989     -6.326481      1.375735
  H      -4.595540     -7.875527      1.756528
  H      -3.457876     -3.371129      0.540174
  H      -4.959592     -4.201433      0.963310
  H      -2.087239     -5.064027      1.480284
  H      -3.239514     -5.870489      0.370444
  C      -1.718351      0.437195      1.140566
  C      -1.576811     -0.396149      2.180234
  C      -0.791268      0.004080      3.400303
  C      -2.130922     -1.798529      2.171079
  C      -3.655333     -1.959083      2.521752
  C      -4.553823     -1.289442      1.458348
  C      -3.924918     -1.215161      3.825995
  C      -7.382487     -5.800070      6.870529
  C      -8.314726     -5.334482      6.030635
  C      -9.392527     -4.388699      6.485162
  C      -8.348710     -5.747777      4.582942
  C      -7.255474     -5.070175      3.671120
  C      -7.713718     -5.283884      2.203676
  C      -7.277580     -3.548486      3.882534
  C      -3.246926     -5.427355      8.435642
  C      -2.814505     -5.981777      7.295354
  C      -3.734126     -6.760273      6.405108
  C      -1.397410     -5.846200      6.819630
  C      -1.218200     -4.830365      5.630385
  C       0.288630     -4.797340      5.282510
  C      -1.569251     -3.423481      6.132138
  H      -1.312349      1.446796      1.156552
  H      -2.243408      0.146605      0.233415
  H      -1.363627     -0.173605      4.317739
  H      -0.505273      1.060445      3.359558
  H       0.125492     -0.598563      3.463486
  H      -1.595332     -2.418376      2.902932
  H      -1.965165     -2.232365      1.175889
  H      -4.455972     -0.202695      1.529043
  H      -5.600625     -1.557306      1.641537
  H      -4.298465     -1.583024      0.435208
  H      -4.987321     -1.253541      4.068967
  H      -3.354584     -1.661819      4.638266
  H      -3.637874     -0.165105      3.709074
  H      -6.643530     -6.521348      6.534983
  H      -7.342046     -5.499987      7.915809
  H     -10.361301     -4.908218      6.487768
  H      -9.484142     -3.534137      5.803982
  H      -9.199048     -4.019720      7.497761
  H      -8.207539     -6.835190      4.510726
  H      -9.331909     -5.506489      4.160164
  H      -7.775531     -6.341804      1.925641
  H      -7.023051     -4.776474      1.520837
  H      -8.707651     -4.846435      2.063738
  H      -8.168631     -3.114847      3.414193
  H      -7.284174     -3.281262      4.939469
  H      -6.381989     -3.127552      3.418255
  H      -4.271222     -5.552076      8.782189
  H      -2.585549     -4.854218      9.081339
  H      -3.934470     -6.161695      5.483021
  H      -3.267108     -7.699978      6.083817
  H      -4.678459     -6.987343      6.906413
  H      -0.752610     -5.515565      7.642863
  H      -1.036165     -6.829686      6.481953
  H       0.706533     -5.795022      5.110801
  H       0.840328     -4.339534      6.109951
  H       0.451473     -4.192065      4.382889
  H      -2.646183     -3.326306      6.273402
  H      -1.063554     -3.218164      7.081527
  H      -1.243109     -2.683101      5.394144
  N      -4.736367     -3.396230      5.491822
  N      -5.161550     -2.642587      6.264311
85
Coordinates from ORCA-job orca E -5475.565866702042
  N      -3.939282     -3.395981      2.612073
  C      -3.939211     -4.016245      1.273707
  C      -3.150830     -5.309677      1.302559
  N      -3.606877     -6.111415      2.454404
  C      -4.840945     -6.880899      2.144015
  C      -5.705377     -6.945413      3.406267
  N      -5.927695     -5.595361      3.924089
  Mo     -4.046499     -4.736477      4.111588
  N      -2.085936     -5.162385      4.491496
  C      -1.486282     -6.233662      3.693732
  C      -2.547439     -7.019601      2.940311
  H      -0.940515     -6.961716      4.321378
  H      -0.739389     -5.828818      2.980833
  H      -3.020323     -7.736466      3.625243
  H      -2.098851     -7.589921      2.104850
  H      -6.637921     -7.486378      3.172462
  H      -5.187033     -7.564840      4.161458
  H      -5.395379     -6.345765      1.364241
  H      -4.589036     -7.886918      1.762648
  H      -3.475743     -3.379789      0.507056
  H      -4.976625     -4.206990      0.934469
  H      -2.093437     -5.059323      1.462852
  H      -3.244422     -5.880085      0.361469
  C      -1.662115      0.428600      1.123581
  C      -1.533156     -0.418991      2.155964
  C      -0.730207     -0.050046      3.375792
  C      -2.125461     -1.808068      2.139676
  C      -3.649066     -1.939764      2.511775
  C      -4.550501     -1.251730      1.463050
  C      -3.890522     -1.204014      3.830155
  C      -7.384325     -5.898237      6.849988
  C      -8.315910     -5.404868      6.022614
  C      -9.391198     -4.468423      6.505557
  C      -8.348775     -5.773081      4.559781
  C      -7.273867     -5.057169      3.657954
  C      -7.727091     -5.256925      2.187963
  C      -7.311868     -3.540408      3.906938
  C      -3.246613     -5.401862      8.473181
  C      -2.823842     -5.957564      7.327903
  C      -3.756654     -6.746496      6.456645
  C      -1.411238     -5.810727      6.829729
  C      -1.238357     -4.794119      5.640637
  C       0.261964     -4.768725      5.269756
  C      -1.577973     -3.383666      6.139807
  H      -1.230122      1.430955      1.149095
  H      -2.202045      0.155470      0.215261
  H      -1.302466     -0.220845      4.298918
  H      -0.411732      1.000416      3.345451
  H       0.170531     -0.682605      3.434450
  H      -1.592334     -2.447761      2.859573
  H      -1.978823     -2.240255      1.138506
  H      -4.433137     -0.163793      1.536278
  H      -5.601897     -1.502064      1.663337
  H      -4.317993     -1.542734      0.430842
  H      -4.952958     -1.231604      4.098033
  H      -3.308306     -1.651376      4.640322
  H      -3.595043     -0.153832      3.713178
  H      -6.640281     -6.606833      6.490393
  H      -7.337626     -5.618369      7.904457
  H     -10.368736     -4.978113      6.484612
  H      -9.476144     -3.586772      5.852904
  H      -9.201420     -4.132715      7.533562
  H      -8.201959     -6.858857      4.450248
  H      -9.339326     -5.531167      4.146630
  H      -7.771868     -6.313441      1.890621
  H      -7.045676     -4.726464      1.508134
  H      -8.731759     -4.834059      2.056167
  H      -8.221299     -3.109363      3.466996
  H      -7.300008     -3.297581      4.974140
  H      -6.434247     -3.081126      3.434451
  H      -4.274719     -5.520257      8.822100
  H      -2.577477     -4.819452      9.108959
  H      -3.961531     -6.161610      5.526707
  H      -3.296236     -7.690425      6.128550
  H      -4.703720     -6.962801      6.961413
  H      -0.755892     -5.477867      7.647238
  H      -1.046259     -6.795188      6.489201
  H       0.674247     -5.770685      5.090428
  H       0.830106     -4.313391      6.091735
  H       0.416927     -4.160758      4.366583
  H      -2.649317     -3.275507      6.311416
  H      -1.050415     -3.174812      7.080154
  H      -1.265618     -2.642573      5.390981
  N      -4.711410     -3.400109      5.493842
  N      -5.118338     -2.694179      6.250876
85
Coordinates from ORCA-job orca E -5475.573810739577
  N      -3.954708     -3.386774      2.587976
  C      -3.956557     -4.022094      1.249988
  C      -3.160038     -5.310039      1.285996
  N      -3.615604     -6.110092      2.446823
  C      -4.851043     -6.890306      2.138645
  C      -5.711528     -6.946018      3.399187
  N      -5.930504     -5.582289      3.896412
  Mo     -4.069556     -4.708364      4.100857
  N      -2.110249     -5.146712      4.492785
  C      -1.502571     -6.222895      3.701045
  C      -2.554535     -7.015834      2.949665
  H      -0.956949     -6.944262      4.337007
  H      -0.750895     -5.820312      2.991650
  H      -3.037071     -7.727144      3.635333
  H      -2.103820     -7.593387      2.119255
  H      -6.646876     -7.487575      3.174866
  H      -5.196913     -7.558197      4.163663
  H      -5.403277     -6.360991      1.351230
  H      -4.586765     -7.895892      1.761620
  H      -3.496724     -3.389276      0.476668
  H      -4.993457     -4.216505      0.909824
  H      -2.100517     -5.061170      1.442990
  H      -3.252164     -5.891219      0.350352
  C      -1.621504      0.421794      1.122358
  C      -1.506893     -0.435897      2.149108
  C      -0.703040     -0.088634      3.375094
  C      -2.123520     -1.815936      2.122171
  C      -3.647230     -1.930161      2.502247
  C      -4.546158     -1.232155      1.459394
  C      -3.876934     -1.203544      3.829130
  C      -7.379583     -5.980527      6.823337
  C      -8.306459     -5.453638      6.010401
  C      -9.366369     -4.512139      6.518591
  C      -8.345042     -5.785692      4.537169
  C      -7.284191     -5.044158      3.642262
  C      -7.729173     -5.237689      2.171212
  C      -7.330478     -3.533759      3.919715
  C      -3.235314     -5.379090      8.509069
  C      -2.825118     -5.939162      7.360419
  C      -3.772071     -6.740769      6.514987
  C      -1.419972     -5.782296      6.835993
  C      -1.257244     -4.767020      5.646541
  C       0.236853     -4.743762      5.253235
  C      -1.587776     -3.355137      6.143910
  H      -1.173946      1.419509      1.159306
  H      -2.164630      0.159672      0.209635
  H      -1.282141     -0.255823      4.297669
  H      -0.361857      0.956968      3.356135
  H       0.185189     -0.742081      3.439645
  H      -1.594020     -2.469448      2.834956
  H      -1.983208     -2.245617      1.117627
  H      -4.416830     -0.143084      1.531754
  H      -5.601063     -1.470256      1.668182
  H      -4.325049     -1.522925      0.422556
  H      -4.939412     -1.226402      4.110847
  H      -3.289048     -1.646837      4.641971
  H      -3.578127     -0.152184      3.713020
  H      -6.642324     -6.687237      6.441196
  H      -7.317737     -5.715782      7.883642
  H     -10.357718     -4.998604      6.479338
  H      -9.434790     -3.607841      5.891391
  H      -9.174442     -4.207044      7.557787
  H      -8.202293     -6.869745      4.396721
  H      -9.341098     -5.538961      4.133950
  H      -7.759632     -6.294052      1.863917
  H      -7.053067     -4.693076      1.493597
  H      -8.741549     -4.827114      2.040587
  H      -8.256711     -3.105667      3.508212
  H      -7.295746     -3.309853      4.993195
  H      -6.472253     -3.043423      3.436202
  H      -4.265624     -5.490918      8.862142
  H      -2.558461     -4.785367      9.130496
  H      -3.984985     -6.172855      5.576896
  H      -3.319289     -7.689365      6.182568
  H      -4.719111     -6.944007      7.026572
  H      -0.753304     -5.445562      7.645378
  H      -1.050719     -6.767025      6.494126
  H       0.647599     -5.746888      5.066498
  H       0.819257     -4.289413      6.068902
  H       0.381519     -4.132332      4.348117
  H      -2.652155     -3.238019      6.350987
  H      -1.035432     -3.142669      7.071813
  H      -1.293707     -2.613084      5.385038
  N      -4.671655     -3.404837      5.492768
  N      -5.079037     -2.698950      6.282868
85
Coordinates from ORCA-job orca E -5475.578834037717
  N      -3.966825     -3.384437      2.571916
  C      -3.956367     -4.024308      1.237742
  C      -3.150966     -5.304572      1.278244
  N      -3.615658     -6.107232      2.434743
  C      -4.849735     -6.889088      2.115021
  C      -5.715287     -6.946023      3.369433
  N      -5.925942     -5.579999      3.866231
  Mo     -4.094357     -4.689946      4.093783
  N      -2.139959     -5.145586      4.509358
  C      -1.524332     -6.220395      3.719795
  C      -2.563198     -7.012717      2.955721
  H      -0.985174     -6.940535      4.361892
  H      -0.763844     -5.815715      3.022112
  H      -3.062254     -7.720672      3.632696
  H      -2.105372     -7.591989      2.131272
  H      -6.654955     -7.478369      3.144339
  H      -5.211614     -7.561094      4.137715
  H      -5.391616     -6.356343      1.323261
  H      -4.575633     -7.890288      1.734644
  H      -3.499619     -3.384176      0.467254
  H      -4.988560     -4.224913      0.892002
  H      -2.092427     -5.058462      1.442564
  H      -3.234809     -5.888727      0.343901
  C      -1.627723      0.410278      1.092676
  C      -1.519257     -0.433788      2.131081
  C      -0.731936     -0.068188      3.360783
  C      -2.132467     -1.815738      2.113804
  C      -3.655900     -1.928341      2.485013
  C      -4.546330     -1.249682      1.425987
  C      -3.899514     -1.192151      3.798910
  C      -7.371151     -6.066186      6.784194
  C      -8.283561     -5.479671      5.996687
  C      -9.301307     -4.513832      6.540917
  C      -8.342880     -5.770026      4.515764
  C      -7.279020     -5.025957      3.630348
  C      -7.720869     -5.187888      2.158723
  C      -7.294360     -3.527867      3.948024
  C      -3.223837     -5.377685      8.549868
  C      -2.828327     -5.943782      7.399097
  C      -3.787007     -6.755738      6.580987
  C      -1.432849     -5.784966      6.851951
  C      -1.277966     -4.767342      5.669832
  C       0.211590     -4.745351      5.260057
  C      -1.589967     -3.359499      6.178853
  H      -1.184671      1.409346      1.123357
  H      -2.161310      0.131242      0.180262
  H      -1.320725     -0.223098      4.278906
  H      -0.389331      0.976063      3.334083
  H       0.153601     -0.721814      3.450935
  H      -1.603897     -2.460305      2.835387
  H      -1.983113     -2.256723      1.115924
  H      -4.419783     -0.159057      1.477276
  H      -5.602046     -1.484208      1.632063
  H      -4.317727     -1.558507      0.396315
  H      -4.961106     -1.219582      4.078799
  H      -3.313553     -1.609087      4.624538
  H      -3.609617     -0.139629      3.667936
  H      -6.666665     -6.788238      6.371928
  H      -7.283345     -5.830472      7.848952
  H     -10.313565     -4.952740      6.489601
  H      -9.336031     -3.586658      5.946134
  H      -9.094396     -4.250118      7.587873
  H      -8.231389     -6.852018      4.342790
  H      -9.337659     -5.493273      4.128298
  H      -7.759698     -6.238294      1.834575
  H      -7.038792     -4.640016      1.490906
  H      -8.729571     -4.766910      2.031672
  H      -8.224792     -3.077073      3.571600
  H      -7.227636     -3.335081      5.025439
  H      -6.445550     -3.027840      3.458638
  H      -4.251158     -5.488288      8.910223
  H      -2.540609     -4.775614      9.154748
  H      -4.010430     -6.206785      5.636152
  H      -3.342172     -7.708835      6.250306
  H      -4.729835     -6.945895      7.102353
  H      -0.755774     -5.450914      7.653911
  H      -1.065035     -6.768496      6.506285
  H       0.620074     -5.745651      5.060269
  H       0.805243     -4.299821      6.072302
  H       0.348630     -4.125035      4.360783
  H      -2.642266     -3.228968      6.427595
  H      -1.008146     -3.158149      7.091033
  H      -1.312124     -2.612628      5.419785
  N      -4.638808     -3.424786      5.487671
  N      -5.050222     -2.731965      6.301592
85
Coordinates from ORCA-job orca E -5461.337621199565
  N      -3.971463     -3.373237      2.551486
  C      -3.947418     -4.017911      1.221601
  C      -3.144364     -5.299686      1.268975
  N      -3.623780     -6.100330      2.419215
  C      -4.857444     -6.878047      2.089236
  C      -5.727130     -6.933622      3.340621
  N      -5.925924     -5.567135      3.838073
  Mo     -4.119041     -4.660811      4.083489
  N      -2.174504     -5.144151      4.524750
  C      -1.555691     -6.220691      3.738672
  C      -2.585773     -7.008574      2.959534
  H      -1.026733     -6.942504      4.386854
  H      -0.785419     -5.817353      3.051791
  H      -3.102288     -7.710410      3.629455
  H      -2.120343     -7.592861      2.143522
  H      -6.673307     -7.453255      3.115977
  H      -5.232670     -7.552330      4.111243
  H      -5.390641     -6.341630      1.294735
  H      -4.580721     -7.877374      1.707350
  H      -3.487198     -3.375421      0.456165
  H      -4.975888     -4.219102      0.867781
  H      -2.086201     -5.061567      1.442936
  H      -3.222014     -5.884326      0.334438
  C      -1.605476      0.405850      1.074818
  C      -1.506247     -0.435310      2.116183
  C      -0.727327     -0.069723      3.349453
  C      -2.125426     -1.814266      2.097385
  C      -3.648553     -1.918328      2.464006
  C      -4.533193     -1.234602      1.402868
  C      -3.894004     -1.184500      3.774822
  C      -7.341502     -6.142502      6.746541
  C      -8.255198     -5.521389      5.987944
  C      -9.248931     -4.554458      6.569360
  C      -8.336382     -5.778783      4.502826
  C      -7.286814     -5.015774      3.620128
  C      -7.728030     -5.169354      2.150856
  C      -7.312431     -3.525830      3.959256
  C      -3.209780     -5.353191      8.587689
  C      -2.833952     -5.935057      7.438319
  C      -3.805340     -6.761800      6.653377
  C      -1.449064     -5.780001      6.867114
  C      -1.303480     -4.764940      5.685674
  C       0.183638     -4.741812      5.263770
  C      -1.605835     -3.357001      6.195695
  H      -1.158949      1.402017      1.106066
  H      -2.134331      0.123875      0.162119
  H      -1.323560     -0.216350      4.263093
  H      -0.376271      0.970638      3.322352
  H       0.150807     -0.729946      3.452719
  H      -1.600390     -2.460746      2.819106
  H      -1.975157     -2.256621      1.100935
  H      -4.398923     -0.145361      1.447495
  H      -5.590122     -1.458350      1.609544
  H      -4.307119     -1.548957      0.375621
  H      -4.953018     -1.215325      4.058286
  H      -3.306641     -1.592562      4.602084
  H      -3.609034     -0.131235      3.641205
  H      -6.657420     -6.866511      6.305215
  H      -7.231668     -5.933883      7.813733
  H     -10.269287     -4.971364      6.515809
  H      -9.274222     -3.610284      6.003528
  H      -9.027470     -4.324097      7.620191
  H      -8.231021     -6.856546      4.304773
  H      -9.335975     -5.495927      4.133748
  H      -7.754561     -6.218047      1.822246
  H      -7.052608     -4.611576      1.486667
  H      -8.741031     -4.759822      2.025621
  H      -8.259137     -3.083730      3.614624
  H      -7.218336     -3.350334      5.035527
  H      -6.488243     -3.002629      3.456243
  H      -4.230250     -5.462254      8.963383
  H      -2.518441     -4.740095      9.169543
  H      -4.041051     -6.236441      5.700298
  H      -3.368477     -7.723201      6.337411
  H      -4.741743     -6.935467      7.190766
  H      -0.761471     -5.444688      7.659026
  H      -1.084744     -6.764493      6.523377
  H       0.593581     -5.738880      5.057728
  H       0.783562     -4.298899      6.071651
  H       0.312990     -4.117349      4.367563
  H      -2.647574     -3.219562      6.482510
  H      -0.996132     -3.156243      7.088859
  H      -1.348613     -2.610182      5.430851
  N      -4.606914     -3.417054      5.479059
  N      -5.009897     -2.731330      6.311826
85
Coordinates from ORCA-job orca E -5475.586394516641
  N      -3.998655     -3.374436      2.560100
  C      -3.983128     -4.018057      1.238367
  C      -3.163320     -5.291632      1.280856
  N      -3.629693     -6.100631      2.427259
  C      -4.857829     -6.883506      2.099864
  C      -5.734664     -6.941741      3.348029
  N      -5.935187     -5.575139      3.823138
  Mo     -4.131545     -4.667206      4.097264
  N      -2.184526     -5.156977      4.542780
  C      -1.559918     -6.214831      3.743697
  C      -2.588854     -7.003360      2.966049
  H      -1.021357     -6.937022      4.383217
  H      -0.797085     -5.800407      3.053702
  H      -3.101260     -7.707280      3.636569
  H      -2.123544     -7.584289      2.148058
  H      -6.680154     -7.458115      3.118338
  H      -5.245155     -7.551425      4.129535
  H      -5.391428     -6.350651      1.303687
  H      -4.576012     -7.881124      1.720047
  H      -3.539068     -3.368424      0.470916
  H      -5.012787     -4.235030      0.891703
  H      -2.107112     -5.044817      1.450811
  H      -3.239955     -5.875125      0.345635
  C      -1.628285      0.408061      1.091329
  C      -1.523619     -0.441521      2.125252
  C      -0.737804     -0.086309      3.356330
  C      -2.146635     -1.818325      2.100005
  C      -3.666726     -1.924258      2.481506
  C      -4.559686     -1.221989      1.437740
  C      -3.896363     -1.205456      3.802036
  C      -7.336557     -6.126286      6.706387
  C      -8.240356     -5.485809      5.952443
  C      -9.197691     -4.484167      6.533922
  C      -8.342817     -5.757537      4.471232
  C      -7.290162     -5.019593      3.573848
  C      -7.721683     -5.200815      2.104180
  C      -7.304692     -3.524907      3.883977
  C      -3.161558     -5.356920      8.612792
  C      -2.801649     -5.950003      7.463934
  C      -3.780794     -6.797236      6.710240
  C      -1.427336     -5.785562      6.869151
  C      -1.302262     -4.766832      5.688712
  C       0.182035     -4.726313      5.252869
  C      -1.610396     -3.361957      6.202626
  H      -1.180789      1.402713      1.127454
  H      -2.163122      0.133490      0.181011
  H      -1.331025     -0.232801      4.271030
  H      -0.380159      0.951185      3.332266
  H       0.135446     -0.752621      3.453592
  H      -1.615095     -2.473122      2.808190
  H      -2.009246     -2.250367      1.097815
  H      -4.413425     -0.134866      1.484853
  H      -5.614980     -1.435502      1.658332
  H      -4.351714     -1.533469      0.406672
  H      -4.949320     -1.249124      4.103209
  H      -3.290311     -1.616078      4.613656
  H      -3.624054     -0.148576      3.675468
  H      -6.680391     -6.874919      6.264485
  H      -7.204467     -5.909048      7.768637
  H     -10.230572     -4.867625      6.487674
  H      -9.195690     -3.542576      5.964998
  H      -8.962993     -4.257138      7.581834
  H      -8.257311     -6.838636      4.284338
  H      -9.339587     -5.462778      4.106445
  H      -7.752848     -6.256322      1.801276
  H      -7.034717     -4.664792      1.435237
  H      -8.729628     -4.787127      1.957027
  H      -8.257402     -3.087387      3.551928
  H      -7.186138     -3.331137      4.953444
  H      -6.490930     -3.015783      3.352547
  H      -4.173726     -5.472505      9.006593
  H      -2.467751     -4.727988      9.172640
  H      -4.039473     -6.290139      5.753445
  H      -3.342732     -7.761967      6.407584
  H      -4.704083     -6.967132      7.271314
  H      -0.730714     -5.446505      7.651082
  H      -1.060494     -6.766727      6.521514
  H       0.600812     -5.716841      5.037174
  H       0.785906     -4.282250      6.056516
  H       0.295393     -4.095229      4.360129
  H      -2.639828     -3.239580      6.535675
  H      -0.967008     -3.148162      7.067965
  H      -1.396467     -2.614046      5.426872
  N      -4.612919     -3.440105      5.495776
  N      -5.017318     -2.766373      6.330558
85
Coordinates from ORCA-job orca E -5475.588267684829
  N      -3.991297     -3.377285      2.539799
  C      -3.955629     -4.028629      1.226903
  C      -3.135505     -5.301280      1.286969
  N      -3.624487     -6.105479      2.423672
  C      -4.851971     -6.877517      2.080273
  C      -5.745306     -6.929063      3.317841
  N      -5.941662     -5.564508      3.793276
  Mo     -4.136948     -4.665897      4.083595
  N      -2.202436     -5.169248      4.559309
  C      -1.573819     -6.224050      3.764787
  C      -2.600171     -7.011205      2.982139
  H      -1.038780     -6.947134      4.406930
  H      -0.807836     -5.810733      3.077300
  H      -3.124242     -7.705748      3.653656
  H      -2.127137     -7.602471      2.175414
  H      -6.692099     -7.437330      3.077253
  H      -5.265758     -7.542956      4.102481
  H      -5.375264     -6.343114      1.278516
  H      -4.573789     -7.878507      1.704874
  H      -3.506574     -3.381344      0.460104
  H      -4.979580     -4.256152      0.868373
  H      -2.082296     -5.052982      1.474483
  H      -3.197239     -5.885262      0.350455
  C      -1.602663      0.393345      1.070272
  C      -1.518471     -0.440732      2.118794
  C      -0.763402     -0.063313      3.363019
  C      -2.134649     -1.820479      2.098930
  C      -3.661246     -1.929291      2.455707
  C      -4.536785     -1.238511      1.388453
  C      -3.918858     -1.199467      3.766563
  C      -7.317609     -6.230236      6.672009
  C      -8.207737     -5.529735      5.955394
  C      -9.123340     -4.520815      6.589884
  C      -8.343627     -5.744585      4.467099
  C      -7.294881     -4.993288      3.573832
  C      -7.753195     -5.128132      2.106189
  C      -7.284461     -3.504821      3.919573
  C      -3.158540     -5.340061      8.624153
  C      -2.810648     -5.944624      7.477457
  C      -3.796441     -6.802036      6.740166
  C      -1.439320     -5.784811      6.874145
  C      -1.323226     -4.763589      5.695350
  C       0.160925     -4.709946      5.259221
  C      -1.646506     -3.360867      6.209164
  H      -1.160333      1.391011      1.101267
  H      -2.114942      0.103290      0.151146
  H      -1.381021     -0.190639      4.264694
  H      -0.403336      0.973411      3.326965
  H       0.106238     -0.729031      3.494287
  H      -1.612484     -2.465726      2.823009
  H      -1.979556     -2.262047      1.103017
  H      -4.384048     -0.151758      1.418971
  H      -5.596415     -1.442992      1.598052
  H      -4.316006     -1.570404      0.365520
  H      -4.974702     -1.261209      4.055001
  H      -3.313330     -1.594356      4.587178
  H      -3.665714     -0.138421      3.634233
  H      -6.692723     -6.984818      6.194716
  H      -7.168957     -6.061282      7.741239
  H     -10.169519     -4.866464      6.536110
  H      -9.091721     -3.554555      6.064438
  H      -8.871800     -4.351337      7.645167
  H      -8.282112     -6.819758      4.239289
  H      -9.341964     -5.418787      4.133111
  H      -7.800497     -6.174200      1.773745
  H      -7.071777     -4.578741      1.442021
  H      -8.759159     -4.700625      1.987756
  H      -8.251026     -3.054549      3.650746
  H      -7.105757     -3.337664      4.986063
  H      -6.495208     -2.991152      3.354712
  H      -4.165183     -5.454821      9.032374
  H      -2.459343     -4.705498      9.171622
  H      -4.061258     -6.312941      5.776833
  H      -3.362234     -7.775816      6.461346
  H      -4.715709     -6.958565      7.313826
  H      -0.736806     -5.448629      7.652482
  H      -1.076639     -6.766175      6.522145
  H       0.586555     -5.696919      5.037523
  H       0.761172     -4.266306      6.065792
  H       0.268895     -4.072410      4.369681
  H      -2.665572     -3.263209      6.582149
  H      -0.974155     -3.124024      7.046616
  H      -1.480192     -2.614891      5.419569
  N      -4.641914     -3.427494      5.476824
  N      -5.053385     -2.750521      6.303378
85
Coordinates from ORCA-job orca E -5475.590045452929
  N      -3.983231     -3.373298      2.527351
  C      -3.938745     -4.028615      1.218083
  C      -3.124439     -5.305167      1.283082
  N      -3.627887     -6.107484      2.412754
  C      -4.856232     -6.869870      2.065094
  C      -5.749800     -6.916611      3.302469
  N      -5.940235     -5.553034      3.780163
  Mo     -4.134099     -4.662798      4.070622
  N      -2.216786     -5.187147      4.567556
  C      -1.589540     -6.238258      3.770128
  C      -2.617119     -7.018965      2.982082
  H      -1.055684     -6.966338      4.408507
  H      -0.823188     -5.823780      3.084543
  H      -3.150448     -7.705688      3.654546
  H      -2.140147     -7.619148      2.183482
  H      -6.699743     -7.417802      3.057414
  H      -5.273508     -7.536352      4.084583
  H      -5.380293     -6.333651      1.264607
  H      -4.585120     -7.873792      1.689865
  H      -3.488140     -3.384289      0.449047
  H      -4.960587     -4.260156      0.856290
  H      -2.072106     -5.059370      1.479609
  H      -3.180783     -5.884601      0.342815
  C      -1.580865      0.395003      1.075038
  C      -1.513250     -0.433082      2.129476
  C      -0.781345     -0.046398      3.385450
  C      -2.124640     -1.814530      2.105257
  C      -3.654807     -1.926573      2.444647
  C      -4.517782     -1.237916      1.365220
  C      -3.933661     -1.196747      3.753316
  C      -7.326768     -6.272375      6.671601
  C      -8.196698     -5.540170      5.962006
  C      -9.082118     -4.512139      6.609456
  C      -8.342609     -5.736973      4.472582
  C      -7.295584     -4.985641      3.575521
  C      -7.754809     -5.134366      2.110119
  C      -7.293995     -3.493537      3.909224
  C      -3.136469     -5.329516      8.632016
  C      -2.800373     -5.947979      7.489126
  C      -3.788421     -6.821224      6.770716
  C      -1.434655     -5.787888      6.873539
  C      -1.336612     -4.767484      5.691813
  C       0.144146     -4.696733      5.247559
  C      -1.679470     -3.369200      6.206796
  H      -1.141304      1.394293      1.107175
  H      -2.076052      0.099001      0.147844
  H      -1.417799     -0.163003      4.275659
  H      -0.417854      0.989302      3.345414
  H       0.084194     -0.713218      3.538516
  H      -1.609385     -2.457773      2.836602
  H      -1.958189     -2.256874      1.111079
  H      -4.356391     -0.152382      1.388497
  H      -5.580717     -1.434170      1.568142
  H      -4.291066     -1.581167      0.346665
  H      -4.990969     -1.276794      4.031803
  H      -3.328337     -1.585355      4.577935
  H      -3.697209     -0.131480      3.623579
  H      -6.721598     -7.041716      6.190916
  H      -7.177308     -6.117659      7.742977
  H     -10.138511     -4.824161      6.544165
  H      -9.015448     -3.537678      6.102482
  H      -8.830097     -4.371264      7.669157
  H      -8.289607     -6.810300      4.233582
  H      -9.341427     -5.400021      4.149315
  H      -7.798032     -6.184338      1.786985
  H      -7.074627     -4.587930      1.441290
  H      -8.762515     -4.711747      1.989731
  H      -8.275013     -3.058851      3.668350
  H      -7.084697     -3.316038      4.967949
  H      -6.527987     -2.978088      3.313414
  H      -4.137025     -5.441561      9.055983
  H      -2.432630     -4.686130      9.163741
  H      -4.065810     -6.352626      5.804164
  H      -3.351308     -7.800494      6.515848
  H      -4.700406     -6.970319      7.358943
  H      -0.725780     -5.449765      7.645768
  H      -1.072639     -6.768507      6.518706
  H       0.577264     -5.679036      5.017738
  H       0.743305     -4.252219      6.054177
  H       0.240981     -4.052901      4.360425
  H      -2.686219     -3.302289      6.620877
  H      -0.979470     -3.105492      7.013565
  H      -1.567051     -2.626355      5.404513
  N      -4.642086     -3.414127      5.470333
  N      -5.042680     -2.731992      6.299212
85
Coordinates from ORCA-job orca E -5475.591684581339
  N      -3.972072     -3.361757      2.508507
  C      -3.916975     -4.024479      1.200370
  C      -3.112092     -5.306940      1.274101
  N      -3.633153     -6.105408      2.398850
  C      -4.862740     -6.860569      2.047174
  C      -5.754159     -6.902392      3.285448
  N      -5.938647     -5.536557      3.765108
  Mo     -4.134582     -4.649439      4.051136
  N      -2.241283     -5.200363      4.579167
  C      -1.612605     -6.251409      3.781621
  C      -2.637391     -7.024151      2.983172
  H      -1.084233     -6.985129      4.418837
  H      -0.840857     -5.836492      3.103096
  H      -3.183788     -7.701989      3.654329
  H      -2.154052     -7.634361      2.195781
  H      -6.706010     -7.399337      3.038582
  H      -5.280456     -7.527494      4.064631
  H      -5.387545     -6.323810      1.247010
  H      -4.597953     -7.866916      1.673305
  H      -3.459014     -3.387880      0.429037
  H      -4.937261     -4.254919      0.832840
  H      -2.060733     -5.065930      1.481891
  H      -3.161321     -5.882750      0.331099
  C      -1.549231      0.401230      1.069309
  C      -1.502855     -0.418355      2.131443
  C      -0.797536     -0.020427      3.399858
  C      -2.111415     -1.800894      2.104362
  C      -3.645352     -1.914005      2.422710
  C      -4.493039     -1.229224      1.328674
  C      -3.947612     -1.177648      3.723884
  C      -7.314140     -6.325469      6.664896
  C      -8.172616     -5.565700      5.970129
  C      -9.028138     -4.526157      6.640556
  C      -8.336098     -5.739547      4.480388
  C      -7.299445     -4.980419      3.579218
  C      -7.762310     -5.133999      2.114886
  C      -7.315633     -3.488281      3.910713
  C      -3.126223     -5.321055      8.651196
  C      -2.801609     -5.952382      7.512102
  C      -3.791477     -6.839806      6.812749
  C      -1.441120     -5.794069      6.883013
  C      -1.356768     -4.774838      5.696592
  C       0.118984     -4.701755      5.239014
  C      -1.702588     -3.379647      6.216922
  H      -1.111429      1.401474      1.101693
  H      -2.024481      0.097765      0.133851
  H      -1.454361     -0.125022      4.276719
  H      -0.430287      1.013869      3.355423
  H       0.062770     -0.687858      3.577896
  H      -1.606010     -2.440409      2.846031
  H      -1.931663     -2.247493      1.114299
  H      -4.322432     -0.144953      1.345045
  H      -5.559482     -1.416616      1.522955
  H      -4.259457     -1.583261      0.315523
  H      -5.007216     -1.271607      3.989114
  H      -3.347930     -1.555168      4.557698
  H      -3.723873     -0.110153      3.590510
  H      -6.726472     -7.104412      6.176640
  H      -7.159339     -6.186028      7.737594
  H     -10.092784     -4.807918      6.570359
  H      -8.933681     -3.543020      6.155629
  H      -8.770065     -4.416286      7.702538
  H      -8.285917     -6.809658      4.226378
  H      -9.337996     -5.395369      4.173952
  H      -7.799711     -6.184373      1.792390
  H      -7.086065     -4.584050      1.444269
  H      -8.773384     -4.717866      1.997334
  H      -8.310535     -3.073499      3.693042
  H      -7.086405     -3.305351      4.963678
  H      -6.572134     -2.962754      3.295306
  H      -4.121410     -5.427082      9.090009
  H      -2.416827     -4.671306      9.167975
  H      -4.080221     -6.394227      5.842029
  H      -3.351365     -7.824255      6.583250
  H      -4.697288     -6.980302      7.413584
  H      -0.724181     -5.457024      7.648398
  H      -1.083276     -6.774902      6.524684
  H       0.547080     -5.683897      4.998751
  H       0.725122     -4.263768      6.043831
  H       0.209311     -4.052946      4.354300
  H      -2.690986     -3.335974      6.674624
  H      -0.972129     -3.096508      6.989529
  H      -1.642323     -2.641239      5.405136
  N      -4.647581     -3.388871      5.449756
  N      -5.036590     -2.699679      6.278965
85
Coordinates from ORCA-job orca E -5475.593087561144
  N      -3.957478     -3.349465      2.491965
  C      -3.894527     -4.016836      1.181846
  C      -3.100178     -5.305741      1.262459
  N      -3.637092     -6.101923      2.382642
  C      -4.869555     -6.850200      2.026744
  C      -5.756697     -6.891695      3.267566
  N      -5.932570     -5.523336      3.754286
  Mo     -4.133275     -4.634996      4.031091
  N      -2.267771     -5.213751      4.591699
  C      -1.634798     -6.265825      3.793517
  C      -2.654286     -7.029013      2.980439
  H      -1.114313     -7.005284      4.430333
  H      -0.855781     -5.848875      3.125514
  H      -3.214573     -7.700394      3.646787
  H      -2.164730     -7.646045      2.202610
  H      -6.710689     -7.383744      3.020986
  H      -5.285789     -7.524553      4.041629
  H      -5.393684     -6.309388      1.228608
  H      -4.610606     -7.856899      1.650367
  H      -3.426220     -3.387407      0.410715
  H      -4.914421     -4.239833      0.808870
  H      -2.049358     -5.072005      1.481713
  H      -3.143133     -5.877430      0.316940
  C      -1.521734      0.402677      1.040725
  C      -1.489281     -0.405061      2.112277
  C      -0.800899      0.007404      3.385734
  C      -2.096768     -1.788261      2.091188
  C      -3.631845     -1.900021      2.399667
  C      -4.471982     -1.222013      1.296125
  C      -3.946472     -1.156128      3.693981
  C      -7.311840     -6.381320      6.659816
  C      -8.156167     -5.592978      5.979980
  C      -8.987994     -4.549477      6.675371
  C      -8.330029     -5.738880      4.489003
  C      -7.298113     -4.973466      3.588584
  C      -7.767060     -5.116309      2.124094
  C      -7.319643     -3.482789      3.925652
  C      -3.123466     -5.335539      8.678446
  C      -2.802776     -5.970767      7.540631
  C      -3.786739     -6.875646      6.855811
  C      -1.448999     -5.799646      6.898698
  C      -1.383561     -4.779809      5.709306
  C       0.089517     -4.685618      5.247711
  C      -1.752700     -3.392408      6.233534
  H      -1.084892      1.403460      1.067386
  H      -1.984309      0.088989      0.102351
  H      -1.470290     -0.083376      4.254414
  H      -0.430273      1.039976      3.332130
  H       0.055045     -0.659700      3.584074
  H      -1.596277     -2.421573      2.841299
  H      -1.911113     -2.242898      1.105969
  H      -4.293304     -0.138938      1.303464
  H      -5.540133     -1.400795      1.489470
  H      -4.238976     -1.586787      0.286973
  H      -5.006730     -1.258916      3.953704
  H      -3.349516     -1.521370      4.535066
  H      -3.731158     -0.088065      3.552951
  H      -6.738437     -7.165422      6.162829
  H      -7.156350     -6.260965      7.734687
  H     -10.058917     -4.803292      6.596497
  H      -8.868124     -3.556612      6.217507
  H      -8.728856     -4.473846      7.739962
  H      -8.286111     -6.805128      4.218267
  H      -9.332105     -5.383834      4.196381
  H      -7.807529     -6.163205      1.792232
  H      -7.091086     -4.562255      1.456510
  H      -8.778145     -4.697665      2.013312
  H      -8.322680     -3.078045      3.727801
  H      -7.074064     -3.300302      4.974575
  H      -6.592275     -2.948108      3.298963
  H      -4.112731     -5.446133      9.129559
  H      -2.414918     -4.676198      9.184248
  H      -4.087538     -6.450239      5.881831
  H      -3.336272     -7.859651      6.644033
  H      -4.686803     -7.017555      7.465170
  H      -0.728114     -5.456820      7.657459
  H      -1.085638     -6.777054      6.536720
  H       0.527411     -5.661165      5.000092
  H       0.692398     -4.246319      6.054253
  H       0.171246     -4.030934      4.366517
  H      -2.727989     -3.381262      6.721965
  H      -1.006760     -3.082914      6.980259
  H      -1.743908     -2.657899      5.416412
  N      -4.643706     -3.368053      5.426794
  N      -5.018140     -2.673351      6.258648
85
Coordinates from ORCA-job orca E -5475.594187921454
  N      -3.938103     -3.336635      2.474610
  C      -3.863698     -4.010506      1.164238
  C      -3.082601     -5.306113      1.258464
  N      -3.639707     -6.095939      2.373623
  C      -4.875725     -6.835132      2.010311
  C      -5.762249     -6.877421      3.251034
  N      -5.928258     -5.507544      3.744831
  Mo     -4.135195     -4.612950      4.013152
  N      -2.298260     -5.223363      4.610725
  C      -1.659486     -6.276306      3.813522
  C      -2.671808     -7.031000      2.985813
  H      -1.148005     -7.019610      4.452722
  H      -0.872065     -5.855996      3.158134
  H      -3.247381     -7.696252      3.645268
  H      -2.176407     -7.653594      2.216804
  H      -6.719368     -7.361848      3.003264
  H      -5.298082     -7.518319      4.021992
  H      -5.393816     -6.286879      1.213323
  H      -4.621957     -7.841487      1.630095
  H      -3.379573     -3.389615      0.396079
  H      -4.882002     -4.222585      0.782144
  H      -2.032785     -5.081936      1.492979
  H      -3.116898     -5.877590      0.312700
  C      -1.503795      0.413571      1.007577
  C      -1.485627     -0.377622      2.091653
  C      -0.824043      0.058826      3.371176
  C      -2.083031     -1.765358      2.079525
  C      -3.620513     -1.884065      2.369643
  C      -4.452437     -1.224755      1.249303
  C      -3.958182     -1.129943      3.651577
  C      -7.298333     -6.422358      6.650580
  C      -8.137070     -5.615188      5.986451
  C      -8.952032     -4.573197      6.704480
  C      -8.322456     -5.738840      4.495246
  C      -7.299238     -4.963919      3.595441
  C      -7.775431     -5.098626      2.131721
  C      -7.329423     -3.474117      3.938241
  C      -3.109237     -5.365619      8.715827
  C      -2.801920     -5.998778      7.573361
  C      -3.787729     -6.912395      6.904157
  C      -1.458298     -5.820571      6.912823
  C      -1.405659     -4.794022      5.728675
  C       0.062691     -4.703147      5.253912
  C      -1.768277     -3.410062      6.264951
  H      -1.074667      1.417741      1.027026
  H      -1.946823      0.082493      0.065892
  H      -1.509448     -0.020216      4.228169
  H      -0.456880      1.091937      3.307296
  H       0.030635     -0.600851      3.597356
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  H      -1.881814     -2.231102      1.102813
  H      -4.274218     -0.141581      1.242497
  H      -5.521830     -1.401172      1.437483
  H      -4.212544     -1.603430      0.247108
  H      -5.019951     -1.242889      3.900508
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  H      -6.733362     -7.205703      6.143006
  H      -7.139175     -6.317250      7.726437
  H     -10.026923     -4.807517      6.621627
  H      -8.816634     -3.572500      6.268681
  H      -8.690555     -4.524489      7.769924
  H      -8.281097     -6.801661      4.211002
  H      -9.326133     -5.378347      4.216210
  H      -7.817620     -6.142764      1.791663
  H      -7.101439     -4.539954      1.466303
  H      -8.786938     -4.679359      2.027883
  H      -8.339673     -3.080106      3.755565
  H      -7.072095     -3.290747      4.984039
  H      -6.617676     -2.927120      3.304474
  H      -4.089707     -5.480689      9.183959
  H      -2.395874     -4.703049      9.210596
  H      -4.100062     -6.501469      5.928677
  H      -3.333940     -7.896856      6.700719
  H      -4.681553     -7.053779      7.523006
  H      -0.726776     -5.481222      7.662498
  H      -1.099334     -6.795640      6.540221
  H       0.491775     -5.679040      4.992183
  H       0.676063     -4.276293      6.059097
  H       0.141181     -4.040857      4.378293
  H      -2.726834     -3.409322      6.785720
  H      -1.000071     -3.093806      6.985367
  H      -1.795435     -2.676368      5.448049
  N      -4.645892     -3.339501      5.397289
  N      -5.012293     -2.638643      6.228536
85
Coordinates from ORCA-job orca E -5475.595036159993
  N      -3.918308     -3.327293      2.457773
  C      -3.834045     -4.006436      1.148085
  C      -3.068108     -5.309057      1.257294
  N      -3.644210     -6.090665      2.367784
  C      -4.883931     -6.818771      1.996236
  C      -5.771506     -6.863160      3.235403
  N      -5.926953     -5.494205      3.738348
  Mo     -4.139011     -4.591619      3.996369
  N      -2.330569     -5.231816      4.629573
  C      -1.684150     -6.283747      3.833140
  C      -2.689395     -7.032291      2.992499
  H      -1.178760     -7.028329      4.474879
  H      -0.891818     -5.858308      3.187842
  H      -3.277430     -7.693982      3.644293
  H      -2.189014     -7.657742      2.229520
  H      -6.732388     -7.337546      2.985375
  H      -5.315524     -7.512903      4.003516
  H      -5.393992     -6.260123      1.201527
  H      -4.635265     -7.823955      1.609708
  H      -3.331039     -3.393830      0.385712
  H      -4.850386     -4.204628      0.755047
  H      -2.019395     -5.095121      1.506186
  H      -3.094666     -5.882626      0.312563
  C      -1.481833      0.413008      0.964136
  C      -1.469446     -0.367542      2.055897
  C      -0.817044      0.082017      3.335173
  C      -2.065417     -1.755924      2.052979
  C      -3.602601     -1.873251      2.342049
  C      -4.435214     -1.221350      1.218508
  C      -3.940993     -1.114074      3.619874
  C      -7.284423     -6.487224      6.627863
  C      -8.116354     -5.652812      5.989045
  C      -8.909725     -4.616154      6.738053
  C      -8.317734     -5.742536      4.497435
  C      -7.301778     -4.951442      3.606270
  C      -7.786178     -5.059301      2.142229
  C      -7.336069     -3.466768      3.971113
  C      -3.110232     -5.397032      8.750856
  C      -2.805846     -6.022688      7.603623
  C      -3.782897     -6.954425      6.946672
  C      -1.472687     -5.822763      6.928585
  C      -1.438517     -4.792487      5.747817
  C       0.028480     -4.677339      5.274023
  C      -1.825320     -3.414838      6.283111
  H      -1.054114      1.417694      0.976717
  H      -1.918868      0.072172      0.023350
  H      -1.508463      0.013202      4.187972
  H      -0.448386      1.113897      3.262908
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  H      -1.862430     -2.228629      1.080169
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  H      -5.504664     -1.389042      1.413213
  H      -4.202624     -1.610046      0.218731
  H      -5.001534     -1.229547      3.872024
  H      -3.349851     -1.451653      4.476490
  H      -3.739541     -0.045828      3.461194
  H      -6.733060     -7.265869      6.098853
  H      -7.118255     -6.409797      7.704873
  H      -9.989162     -4.826323      6.651813
  H      -8.756121     -3.606175      6.330513
  H      -8.644964     -4.602220      7.803538
  H      -8.283715     -6.799090      4.190511
  H      -9.322528     -5.372119      4.237019
  H      -7.834906     -6.096300      1.782371
  H      -7.112473     -4.491050      1.484974
  H      -8.796086     -4.633966      2.050579
  H      -8.350428     -3.076613      3.803504
  H      -7.070115     -3.294547      5.016609
  H      -6.635719     -2.903228      3.339401
  H      -4.081476     -5.530629      9.232589
  H      -2.401746     -4.723822      9.238040
  H      -4.106382     -6.556868      5.970309
  H      -3.316480     -7.934025      6.747762
  H      -4.671358     -7.105480      7.571142
  H      -0.737560     -5.474857      7.670581
  H      -1.105045     -6.792307      6.550772
  H       0.473056     -5.644958      5.008541
  H       0.635193     -4.245306      6.081413
  H       0.098465     -4.010141      4.401542
  H      -2.778812     -3.431969      6.814326
  H      -1.055492     -3.077343      6.991635
  H      -1.880466     -2.686631      5.462746
  N      -4.647841     -3.312480      5.368391
  N      -5.007359     -2.605951      6.198873
85
Coordinates from ORCA-job orca E -5475.595696695957
  N      -3.892628     -3.323950      2.442000
  C      -3.801673     -4.007862      1.133921
  C      -3.052242     -5.317710      1.257255
  N      -3.644866     -6.088527      2.365759
  C      -4.888561     -6.804241      1.987619
  C      -5.777819     -6.851065      3.224054
  N      -5.923913     -5.484738      3.736794
  Mo     -4.137693     -4.573654      3.983109
  N      -2.353019     -5.242786      4.646959
  C      -1.700462     -6.290113      3.847700
  C      -2.700632     -7.035125      2.998360
  H      -1.196738     -7.035124      4.489843
  H      -0.906945     -5.857642      3.209044
  H      -3.296497     -7.696270      3.643350
  H      -2.196721     -7.660711      2.237820
  H      -6.742574     -7.314001      2.969093
  H      -5.330717     -7.510096      3.989599
  H      -5.391365     -6.233252      1.197106
  H      -4.645714     -7.807868      1.592645
  H      -3.281581     -3.402718      0.377030
  H      -4.816244     -4.192664      0.731188
  H      -2.003757     -5.113759      1.515618
  H      -3.074876     -5.895773      0.314890
  C      -1.475378      0.426943      0.938897
  C      -1.468032     -0.343937      2.037555
  C      -0.834395      0.122649      3.319897
  C      -2.050904     -1.737978      2.039511
  C      -3.589814     -1.866833      2.314772
  C      -4.418758     -1.234396      1.178483
  C      -3.946121     -1.101266      3.583339
  C      -7.290809     -6.494311      6.637543
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  C      -7.301501     -4.940327      3.616227
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  C      -7.336762     -3.456346      3.984293
  C      -3.081310     -5.450511      8.781286
  C      -2.789127     -6.064702      7.624517
  C      -3.762782     -7.007642      6.977241
  C      -1.469431     -5.843963      6.931767
  C      -1.456706     -4.801829      5.763214
  C       0.005640     -4.665603      5.280983
  C      -1.856756     -3.434115      6.313258
  H      -1.056980      1.435589      0.947795
  H      -1.898939      0.073725     -0.003503
  H      -1.534966      0.056212      4.165426
  H      -0.473071      1.156790      3.242617
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  H      -5.488692     -1.401497      1.371015
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  H      -3.358605     -1.425439      4.447896
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  H      -6.738164     -7.270000      6.105458
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  H      -9.991514     -4.821079      6.652348
  H      -8.746912     -3.606924      6.357798
  H      -8.658275     -4.619562      7.820826
  H      -8.283297     -6.790857      4.197011
  H      -9.320174     -5.363417      4.249779
  H      -7.847489     -6.077221      1.789754
  H      -7.117244     -4.474212      1.496294
  H      -8.799582     -4.610675      2.066919
  H      -8.352999     -3.068332      3.823097
  H      -7.064794     -3.282394      5.027734
  H      -6.643896     -2.886992      3.349193
  H      -4.040210     -5.601257      9.281144
  H      -2.372873     -4.770760      9.259504
  H      -4.099047     -6.614795      6.003260
  H      -3.287459     -7.982043      6.773081
  H      -4.644039     -7.170271      7.609097
  H      -0.727030     -5.494823      7.666181
  H      -1.097497     -6.806333      6.540507
  H       0.459611     -5.624943      5.001086
  H       0.613334     -4.236980      6.089409
  H       0.062969     -3.987050      4.416218
  H      -2.804415     -3.466144      6.854709
  H      -1.082937     -3.089206      7.013960
  H      -1.932898     -2.701932      5.498026
  N      -4.648983     -3.288396      5.344331
  N      -5.006647     -2.577528      6.172579
85
Coordinates from ORCA-job orca E -5475.596311971742
  N      -3.868933     -3.316787      2.423316
  C      -3.771675     -4.008611      1.119617
  C      -3.042451     -5.327275      1.261919
  N      -3.652045     -6.081809      2.371959
  C      -4.898527     -6.786142      1.988631
  C      -5.790413     -6.831800      3.221260
  N      -5.930423     -5.467676      3.737572
  Mo     -4.144579     -4.546379      3.970602
  N      -2.382574     -5.242347      4.667465
  C      -1.723135     -6.285225      3.868587
  C      -2.718316     -7.030993      3.014167
  H      -1.219042     -7.027901      4.512834
  H      -0.930007     -5.847515      3.233393
  H      -3.320301     -7.691317      3.653993
  H      -2.210385     -7.657590      2.257014
  H      -6.757900     -7.285598      2.961264
  H      -5.351245     -7.495847      3.987365
  H      -5.394647     -6.204936      1.201318
  H      -4.661159     -7.789065      1.587847
  H      -3.230833     -3.413882      0.368975
  H      -4.783353     -4.178586      0.704050
  H      -1.993822     -5.133160      1.527021
  H      -3.063071     -5.914456      0.324943
  C      -1.454576      0.428526      0.902938
  C      -1.448629     -0.337424      2.005004
  C      -0.817528      0.135213      3.286145
  C      -2.031084     -1.731735      2.011816
  C      -3.570364     -1.859362      2.285788
  C      -4.398561     -1.234923      1.145554
  C      -3.926690     -1.087928      3.550479
  C      -7.266474     -6.530300      6.616906
  C      -8.102161     -5.681520      6.002300
  C      -8.893900     -4.663875      6.777212
  C      -8.314479     -5.739841      4.509308
  C      -7.310581     -4.925393      3.625617
  C      -7.803617     -5.010402      2.162424
  C      -7.358221     -3.447066      4.011946
  C      -3.068741     -5.500348      8.811369
  C      -2.782303     -6.097662      7.644418
  C      -3.746984     -7.053130      7.002433
  C      -1.475135     -5.849994      6.937645
  C      -1.486747     -4.795211      5.781438
  C      -0.029671     -4.629332      5.292640
  C      -1.907407     -3.440848      6.347567
  H      -1.036430      1.437206      0.908406
  H      -1.876638      0.070847     -0.038366
  H      -1.519738      0.073231      4.130684
  H      -0.455612      1.168804      3.204875
  H       0.036053     -0.511805      3.549656
  H      -1.535532     -2.331565      2.792334
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  H      -4.212664     -0.153810      1.100332
  H      -5.468986     -1.393120      1.342677
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  H      -3.336545     -1.407773      4.415085
  H      -3.735871     -0.019246      3.380948
  H      -6.715356     -7.291660      6.062981
  H      -7.097821     -6.482016      7.694766
  H      -9.974487     -4.860129      6.674278
  H      -8.728256     -3.642858      6.403264
  H      -8.639712     -4.685567      7.845187
  H      -8.282560     -6.789810      4.181882
  H      -9.323490     -5.367924      4.267409
  H      -7.859432     -6.041386      1.786283
  H      -7.130906     -4.433945      1.511250
  H      -8.811609     -4.578833      2.083418
  H      -8.376961     -3.064947      3.852795
  H      -7.090164     -3.281301      5.057370
  H      -6.670666     -2.862446      3.384651
  H      -4.016654     -5.675583      9.324395
  H      -2.366098     -4.812317      9.286005
  H      -4.094071     -6.661621      6.032462
  H      -3.259547     -8.020025      6.791286
  H      -4.621913     -7.231528      7.639110
  H      -0.729239     -5.497373      7.667108
  H      -1.093725     -6.802872      6.533433
  H       0.439545     -5.577322      4.999068
  H       0.575563     -4.200016      6.102441
  H       0.010992     -3.939655      4.435721
  H      -2.854713     -3.491341      6.888439
  H      -1.138004     -3.090636      7.050610
  H      -1.995742     -2.700922      5.540456
  N      -4.666913     -3.250665      5.318125
  N      -5.028632     -2.534178      6.140144
85
Coordinates from ORCA-job orca E -5475.596913490628
  N      -3.843571     -3.313347      2.406044
  C      -3.746905     -4.012223      1.106480
  C      -3.035250     -5.338643      1.262756
  N      -3.654835     -6.076803      2.378854
  C      -4.903493     -6.773396      1.994358
  C      -5.795805     -6.817779      3.224662
  N      -5.933785     -5.455123      3.742891
  Mo     -4.146393     -4.523928      3.960731
  N      -2.402011     -5.241954      4.685713
  C      -1.735652     -6.277492      3.884315
  C      -2.726578     -7.026425      3.027321
  H      -1.227401     -7.017927      4.527684
  H      -0.945408     -5.834050      3.249630
  H      -3.330259     -7.688338      3.663727
  H      -2.214686     -7.652216      2.271945
  H      -6.764144     -7.266742      2.960033
  H      -5.360814     -7.484477      3.991085
  H      -5.397437     -6.184419      1.211267
  H      -4.670824     -7.775572      1.588314
  H      -3.191329     -3.426992      0.358985
  H      -4.757172     -4.169892      0.682853
  H      -1.984765     -5.152549      1.526247
  H      -3.060126     -5.935652      0.332080
  C      -1.446527      0.437584      0.870814
  C      -1.436452     -0.325863      1.974643
  C      -0.806503      0.152499      3.254177
  C      -2.013444     -1.722575      1.984974
  C      -3.552657     -1.855108      2.259769
  C      -4.382517     -1.240391      1.116322
  C      -3.909933     -1.078995      3.521253
  C      -7.264803     -6.518211      6.626932
  C      -8.107327     -5.676545      6.011974
  C      -8.911219     -4.667348      6.784838
  C      -8.316701     -5.734301      4.517842
  C      -7.315687     -4.914065      3.634667
  C      -7.809660     -4.995989      2.171514
  C      -7.370633     -3.438602      4.026924
  C      -3.040487     -5.581726      8.836899
  C      -2.758610     -6.152836      7.655596
  C      -3.710630     -7.117055      7.007075
  C      -1.465157     -5.866520      6.938356
  C      -1.510288     -4.792168      5.800283
  C      -0.061114     -4.581491      5.304959
  C      -1.961696     -3.461061      6.395186
  H      -1.032476      1.448013      0.874028
  H      -1.867704      0.075908     -0.069428
  H      -1.508192      0.090048      4.099279
  H      -0.448475      1.187301      3.170310
  H       0.049709     -0.490391      3.519543
  H      -1.515544     -2.319407      2.766137
  H      -1.789857     -2.202116      1.020249
  H      -4.195251     -0.159982      1.059775
  H      -5.452971     -1.394109      1.317252
  H      -4.151351     -1.665901      0.131144
  H      -4.970190     -1.201348      3.770430
  H      -3.316956     -1.396538      4.385346
  H      -3.721035     -0.010384      3.348851
  H      -6.706183     -7.272144      6.070319
  H      -7.099691     -6.472754      7.705173
  H      -9.989928     -4.867919      6.670633
  H      -8.746918     -3.643804      6.416802
  H      -8.667225     -4.692599      7.855218
  H      -8.282184     -6.783857      4.189838
  H      -9.327577     -5.366555      4.276610
  H      -7.865754     -6.026159      1.793187
  H      -7.137876     -4.417639      1.520827
  H      -8.817775     -4.564057      2.094842
  H      -8.389724     -3.059413      3.863181
  H      -7.109343     -3.274954      5.074280
  H      -6.682916     -2.847735      3.405009
  H      -3.976767     -5.785905      9.360233
  H      -2.345423     -4.887372      9.313506
  H      -4.068571     -6.717490      6.044312
  H      -3.207479     -8.072277      6.780098
  H      -4.579052     -7.320095      7.645585
  H      -0.719069     -5.511051      7.666464
  H      -1.067852     -6.804353      6.515487
  H       0.429872     -5.511863      4.990885
  H       0.539374     -4.151589      6.118124
  H      -0.044808     -3.875571      4.460464
  H      -2.912315     -3.542682      6.926979
  H      -1.204329     -3.112042      7.111928
  H      -2.058764     -2.702895      5.606147
  N      -4.684725     -3.221514      5.300039
  N      -5.054161     -2.503013      6.116333
85
Coordinates from ORCA-job orca E -5475.597497236352
  N      -3.819452     -3.308189      2.390872
  C      -3.727688     -4.015394      1.096648
  C      -3.033401     -5.349913      1.264806
  N      -3.659709     -6.070532      2.390126
  C      -4.910390     -6.763163      2.008790
  C      -5.801562     -6.801716      3.239100
  N      -5.939965     -5.437307      3.750608
  Mo     -4.149858     -4.500382      3.954548
  N      -2.420411     -5.238530      4.705408
  C      -1.747404     -6.265764      3.901136
  C      -2.734895     -7.019427      3.044507
  H      -1.233216     -7.004123      4.541932
  H      -0.960743     -5.817996      3.264682
  H      -3.338886     -7.681766      3.680110
  H      -2.219731     -7.645677      2.291698
  H      -6.769488     -7.250845      2.972997
  H      -5.367432     -7.465393      4.008707
  H      -5.405286     -6.171820      1.227834
  H      -4.682038     -7.766196      1.602252
  H      -3.160656     -3.440500      0.349363
  H      -4.737389     -4.162320      0.667472
  H      -1.979790     -5.172575      1.521874
  H      -3.067465     -5.957534      0.341535
  C      -1.439503      0.443403      0.831873
  C      -1.422926     -0.314422      1.939595
  C      -0.789657      0.172755      3.214241
  C      -1.995001     -1.713185      1.958754
  C      -3.533920     -1.850246      2.237267
  C      -4.365884     -1.244259      1.091118
  C      -3.891618     -1.070331      3.496410
  C      -7.245939     -6.481982      6.633787
  C      -8.107284     -5.659018      6.018911
  C      -8.930093     -4.663672      6.789871
  C      -8.319056     -5.724104      4.524833
  C      -7.322970     -4.900532      3.638178
  C      -7.814723     -4.990029      2.174919
  C      -7.388565     -3.425887      4.027877
  C      -3.010024     -5.686247      8.860954
  C      -2.729558     -6.221230      7.662482
  C      -3.666688     -7.188642      6.997625
  C      -1.450325     -5.887092      6.938961
  C      -1.536501     -4.789125      5.823473
  C      -0.098951     -4.523011      5.321039
  C      -2.025437     -3.490729      6.456795
  H      -1.028786      1.455259      0.828726
  H      -1.862201      0.075361     -0.105299
  H      -1.488162      0.112577      4.062230
  H      -0.435232      1.208291      3.123606
  H       0.069728     -0.465936      3.479802
  H      -1.493768     -2.304951      2.741273
  H      -1.770492     -2.195733      0.995653
  H      -4.178007     -0.164495      1.024577
  H      -5.436280     -1.395227      1.294858
  H      -4.135930     -1.679643      0.109836
  H      -4.952583     -1.189980      3.743751
  H      -3.298755     -1.389565      4.360659
  H      -3.701059     -0.002192      3.323011
  H      -6.674587     -7.225025      6.075310
  H      -7.079240     -6.433302      7.711673
  H     -10.005011     -4.882061      6.672338
  H      -8.781528     -3.637584      6.421810
  H      -8.689003     -4.684504      7.861088
  H      -8.279027     -6.774697      4.200530
  H      -9.333114     -5.364759      4.283846
  H      -7.865801     -6.022036      1.800997
  H      -7.144951     -4.411454      1.522082
  H      -8.824764     -4.562671      2.095614
  H      -8.408291     -3.052561      3.854748
  H      -7.137461     -3.260267      5.077217
  H      -6.699012     -2.831919      3.410402
  H      -3.935725     -5.924676      9.388994
  H      -2.325029     -4.988686      9.347375
  H      -4.034163     -6.773401      6.045769
  H      -3.146945     -8.129570      6.749428
  H      -4.529217     -7.420805      7.634781
  H      -0.707214     -5.528709      7.668578
  H      -1.031767     -6.804938      6.493783
  H       0.416095     -5.430539      4.979383
  H       0.497247     -4.094154      6.138157
  H      -0.114591     -3.797129      4.493691
  H      -2.978905     -3.614690      6.976020
  H      -1.283754     -3.148740      7.193227
  H      -2.132977     -2.706913      5.694923
  N      -4.703961     -3.193555      5.288649
  N      -5.082439     -2.474684      6.099324
85
Coordinates from ORCA-job orca E -5475.598016670576
  N      -3.806143     -3.303059      2.378020
  C      -3.719287     -4.017140      1.088362
  C      -3.036939     -5.357559      1.263828
  N      -3.663967     -6.065362      2.398819
  C      -4.914116     -6.762297      2.023697
  C      -5.802384     -6.795110      3.256689
  N      -5.947430     -5.426409      3.755925
  Mo     -4.158404     -4.482998      3.948618
  N      -2.439110     -5.232134      4.721711
  C      -1.754537     -6.245934      3.912088
  C      -2.735803     -7.009201      3.057108
  H      -1.228384     -6.980523      4.547105
  H      -0.975002     -5.788708      3.272923
  H      -3.335888     -7.674131      3.693547
  H      -2.215522     -7.633704      2.306562
  H      -6.767288     -7.252449      2.993510
  H      -5.363076     -7.450078      4.030564
  H      -5.414478     -6.175480      1.242613
  H      -4.685564     -7.766633      1.620789
  H      -3.145006     -3.450420      0.339922
  H      -4.728530     -4.157193      0.655262
  H      -1.980168     -5.187025      1.512552
  H      -3.081441     -5.973433      0.346898
  C      -1.426660      0.441637      0.804681
  C      -1.408250     -0.312912      1.914702
  C      -0.770918      0.177606      3.186157
  C      -1.981900     -1.710893      1.939680
  C      -3.520409     -1.846441      2.222731
  C      -4.354287     -1.239569      1.078170
  C      -3.872859     -1.067443      3.483795
  C      -7.224689     -6.401140      6.658650
  C      -8.108622     -5.613540      6.029053
  C      -8.952357     -4.620896      6.780965
  C      -8.322627     -5.712397      4.536956
  C      -7.332046     -4.897366      3.635869
  C      -7.824065     -5.008281      2.174518
  C      -7.405776     -3.419026      4.008834
  C      -2.973748     -5.812173      8.878363
  C      -2.689317     -6.299092      7.660615
  C      -3.603701     -7.270410      6.970598
  C      -1.427829     -5.901128      6.936228
  C      -1.565943     -4.780788      5.844532
  C      -0.145436     -4.449520      5.333745
  C      -2.098953     -3.521314      6.517194
  H      -1.014622      1.452969      0.797578
  H      -1.851511      0.071301     -0.130639
  H      -1.467288      0.120401      4.036154
  H      -0.416072      1.212628      3.091277
  H       0.088891     -0.460992      3.450633
  H      -1.479895     -2.301245      2.722970
  H      -1.760171     -2.196636      0.977404
  H      -4.163257     -0.160541      1.008788
  H      -5.424680     -1.387345      1.284468
  H      -4.127389     -1.678521      0.097771
  H      -4.934928     -1.180961      3.729489
  H      -3.281725     -1.395633      4.346304
  H      -3.675111     -0.000071      3.313981
  H      -6.637517     -7.142324      6.114452
  H      -7.055891     -6.325524      7.734786
  H     -10.022351     -4.864771      6.668825
  H      -8.825694     -3.599387      6.391830
  H      -8.710117     -4.614693      7.852114
  H      -8.274731     -6.768778      4.232859
  H      -9.339768     -5.366570      4.289615
  H      -7.869789     -6.045404      1.814544
  H      -7.157712     -4.435329      1.513099
  H      -8.836559     -4.587463      2.089936
  H      -8.426358     -3.052752      3.825971
  H      -7.161590     -3.243285      5.058214
  H      -6.714911     -2.829001      3.388968
  H      -3.886785     -6.096384      9.405982
  H      -2.305145     -5.110891      9.381947
  H      -3.982570     -6.835858      6.032669
  H      -3.060724     -8.190672      6.696408
  H      -4.458782     -7.541480      7.603037
  H      -0.693549     -5.532841      7.669429
  H      -0.977540     -6.792665      6.469125
  H       0.395915     -5.329560      4.961863
  H       0.446980     -4.018736      6.152904
  H      -0.201982     -3.705051      4.525008
  H      -3.054013     -3.694540      7.020221
  H      -1.376099     -3.187892      7.276095
  H      -2.220220     -2.710467      5.786544
  N      -4.731523     -3.180220      5.282569
  N      -5.122503     -2.465666      6.090051
85
Coordinates from ORCA-job orca E -5475.598468871291
  N      -3.796183     -3.298613      2.367806
  C      -3.717356     -4.018575      1.081581
  C      -3.044950     -5.364346      1.260172
  N      -3.669485     -6.063460      2.403777
  C      -4.919094     -6.767036      2.037343
  C      -5.802457     -6.790609      3.275384
  N      -5.953005     -5.415007      3.756324
  Mo     -4.166882     -4.470784      3.942161
  N      -2.458961     -5.230503      4.735280
  C      -1.761492     -6.229312      3.918268
  C      -2.735835     -7.001788      3.064209
  H      -1.221501     -6.960057      4.545483
  H      -0.990625     -5.758834      3.277783
  H      -3.331629     -7.669119      3.701818
  H      -2.211110     -7.624046      2.315287
  H      -6.764870     -7.258451      3.021524
  H      -5.355359     -7.432766      4.055083
  H      -5.425086     -6.188833      1.253380
  H      -4.689844     -7.774065      1.642187
  H      -3.139659     -3.459415      0.329632
  H      -4.727786     -4.152568      0.649031
  H      -1.984999     -5.201948      1.500696
  H      -3.101414     -5.984802      0.347384
  C      -1.416832      0.442718      0.788079
  C      -1.399370     -0.308024      1.900706
  C      -0.763547      0.187422      3.171176
  C      -1.971997     -1.706190      1.929937
  C      -3.510653     -1.843110      2.211204
  C      -4.344095     -1.238014      1.065306
  C      -3.864898     -1.065721      3.472521
  C      -7.172321     -6.281607      6.682542
  C      -8.093760     -5.548962      6.039678
  C      -8.965873     -4.566009      6.772332
  C      -8.318077     -5.697026      4.553140
  C      -7.339375     -4.895214      3.628340
  C      -7.836509     -5.038182      2.171872
  C      -7.420975     -3.409125      3.971240
  C      -2.945519     -5.943004      8.891168
  C      -2.654315     -6.377745      7.655669
  C      -3.543040     -7.352910      6.938493
  C      -1.411521     -5.915227      6.936442
  C      -1.595639     -4.778911      5.865105
  C      -0.190066     -4.392146      5.353297
  C      -2.166941     -3.554720      6.568960
  H      -1.005398      1.454246      0.778034
  H      -1.840140      0.069143     -0.146605
  H      -1.460318      0.131723      4.020815
  H      -0.410320      1.222640      3.073045
  H       0.097124     -0.449125      3.437509
  H      -1.471210     -2.292571      2.717093
  H      -1.748855     -2.196424      0.970288
  H      -4.152752     -0.159191      0.993764
  H      -5.414510     -1.386209      1.270905
  H      -4.115997     -1.679617      0.086322
  H      -4.928478     -1.176932      3.713056
  H      -3.278937     -1.399327      4.336534
  H      -3.662376      0.001178      3.305843
  H      -6.560660     -7.015465      6.155918
  H      -6.994894     -6.164958      7.753897
  H     -10.027178     -4.852440      6.680458
  H      -8.881297     -3.552476      6.352021
  H      -8.711846     -4.518989      7.839658
  H      -8.256722     -6.760910      4.278385
  H      -9.340733     -5.372406      4.300712
  H      -7.876592     -6.082265      1.832238
  H      -7.176545     -4.474300      1.496407
  H      -8.852240     -4.626260      2.082649
  H      -8.443439     -3.052838      3.779533
  H      -7.180007     -3.213659      5.017557
  H      -6.731542     -2.827783      3.341824
  H      -3.844981     -6.276480      9.413465
  H      -2.296387     -5.238707      9.415557
  H      -3.932023     -6.900350      6.014365
  H      -2.976049     -8.250633      6.639745
  H      -4.390547     -7.663725      7.563455
  H      -0.690458     -5.533016      7.675145
  H      -0.926983     -6.780417      6.453972
  H       0.373725     -5.248489      4.960152
  H       0.396494     -3.957716      6.174993
  H      -0.279050     -3.636203      4.558431
  H      -3.127000     -3.767560      7.048150
  H      -1.464962     -3.234469      7.352837
  H      -2.292721     -2.720239      5.866815
  N      -4.752785     -3.176980      5.278692
  N      -5.153649     -2.468067      6.085956
85
Coordinates from ORCA-job orca E -5475.598821943559
  N      -3.793230     -3.293687      2.363820
  C      -3.719883     -4.016880      1.079998
  C      -3.048824     -5.364176      1.257366
  N      -3.666631     -6.062638      2.406315
  C      -4.912566     -6.777730      2.046849
  C      -5.793218     -6.791583      3.288620
  N      -5.952274     -5.408387      3.747795
  Mo     -4.173620     -4.464872      3.938069
  N      -2.477743     -5.230978      4.751840
  C      -1.761207     -6.209373      3.925572
  C      -2.723822     -6.992038      3.068056
  H      -1.205632     -6.935583      4.543882
  H      -1.000098     -5.718367      3.288529
  H      -3.314047     -7.664408      3.705159
  H      -2.191762     -7.608813      2.320208
  H      -6.752048     -7.273037      3.047106
  H      -5.336699     -7.417174      4.075955
  H      -5.423051     -6.212661      1.256268
  H      -4.678460     -7.787909      1.663282
  H      -3.143484     -3.460947      0.324175
  H      -4.731740     -4.150385      0.650457
  H      -1.986840     -5.206250      1.491610
  H      -3.114076     -5.984425      0.345247
  C      -1.433608      0.448052      0.761427
  C      -1.403746     -0.301143      1.874789
  C      -0.754460      0.196606      3.137691
  C      -1.974619     -1.699616      1.912287
  C      -3.509706     -1.838633      2.208551
  C      -4.354980     -1.230290      1.072918
  C      -3.854286     -1.068472      3.477266
  C      -7.097897     -6.119812      6.705407
  C      -8.064858     -5.461391      6.048549
  C      -8.967904     -4.487369      6.755499
  C      -8.303506     -5.677667      4.572701
  C      -7.340576     -4.898155      3.614338
  C      -7.849297     -5.080801      2.166552
  C      -7.425333     -3.401761      3.916300
  C      -2.937339     -6.083701      8.896514
  C      -2.634321     -6.463791      7.646141
  C      -3.494402     -7.441820      6.897868
  C      -1.408278     -5.938383      6.941877
  C      -1.627090     -4.785336      5.894504
  C      -0.231911     -4.350338      5.393713
  C      -2.231961     -3.596586      6.629423
  H      -1.023125      1.459854      0.745452
  H      -1.866716      0.073177     -0.168179
  H      -1.441184      0.140260      3.995297
  H      -0.404521      1.232360      3.034289
  H       0.110490     -0.438130      3.394015
  H      -1.465557     -2.282819      2.696269
  H      -1.762172     -2.193491      0.951940
  H      -4.165692     -0.150970      1.003591
  H      -5.422913     -1.381987      1.288255
  H      -4.135512     -1.667892      0.090219
  H      -4.916301     -1.182080      3.724334
  H      -3.264092     -1.407832      4.336193
  H      -3.651867     -0.000868      3.315312
  H      -6.455065     -6.842958      6.202253
  H      -6.908595     -5.944519      7.767069
  H     -10.016575     -4.824625      6.697736
  H      -8.936749     -3.490133      6.290631
  H      -8.696060     -4.382555      7.814211
  H      -8.225686     -6.750337      4.338908
  H      -9.332795     -5.379966      4.315113
  H      -7.886293     -6.132834      1.852221
  H      -7.198434     -4.530260      1.471576
  H      -8.868142     -4.677422      2.075523
  H      -8.449549     -3.054652      3.717634
  H      -7.182888     -3.178924      4.956677
  H      -6.738166     -2.835923      3.270711
  H      -3.824602     -6.466273      9.405917
  H      -2.311267     -5.377669      9.445980
  H      -3.890712     -6.971753      5.986469
  H      -2.902950     -8.315695      6.576771
  H      -4.335076     -7.792597      7.511147
  H      -0.705094     -5.544607      7.691265
  H      -0.889359     -6.776382      6.446535
  H       0.351808     -5.185214      4.983625
  H       0.344630     -3.917462      6.223325
  H      -0.341012     -3.582876      4.612526
  H      -3.199374     -3.842825      7.077629
  H      -1.552394     -3.296993      7.440813
  H      -2.354834     -2.738012      5.957332
  N      -4.774422     -3.188531      5.280650
  N      -5.188295     -2.489793      6.090659
85
Coordinates from ORCA-job orca E -5475.599023600516
  N      -3.783938     -3.290508      2.358342
  C      -3.717243     -4.019428      1.078178
  C      -3.044947     -5.366323      1.257496
  N      -3.658653     -6.063901      2.409454
  C      -4.902554     -6.784331      2.053119
  C      -5.785737     -6.784300      3.292976
  N      -5.945629     -5.394487      3.732115
  Mo     -4.170832     -4.456797      3.933024
  N      -2.494892     -5.234748      4.772183
  C      -1.760341     -6.195755      3.939137
  C      -2.711619     -6.985554      3.075960
  H      -1.194186     -6.917701      4.552451
  H      -1.006635     -5.685608      3.308398
  H      -3.300066     -7.660357      3.712026
  H      -2.172877     -7.599444      2.330721
  H      -6.744132     -7.271247      3.061212
  H      -5.327290     -7.397004      4.089357
  H      -5.409834     -6.229414      1.253377
  H      -4.666557     -7.798856      1.682496
  H      -3.145140     -3.467461      0.315950
  H      -4.731806     -4.155334      0.655796
  H      -1.981937     -5.210860      1.488793
  H      -3.114955     -5.985935      0.345166
  C      -1.460005      0.460106      0.724858
  C      -1.417665     -0.282976      1.841875
  C      -0.765622      0.226844      3.098515
  C      -1.976580     -1.685793      1.890463
  C      -3.508433     -1.835133      2.196862
  C      -4.366104     -1.235939      1.066063
  C      -3.851111     -1.067305      3.467824
  C      -7.035594     -6.051130      6.699748
  C      -8.024701     -5.414799      6.055273
  C      -8.926046     -4.444621      6.769300
  C      -8.288063     -5.647866      4.586332
  C      -7.335386     -4.886097      3.603382
  C      -7.859536     -5.093173      2.164278
  C      -7.414431     -3.382479      3.876103
  C      -2.956995     -6.177634      8.900247
  C      -2.641981     -6.528074      7.643912
  C      -3.480092     -7.511570      6.875157
  C      -1.423923     -5.965771      6.955625
  C      -1.653718     -4.799285      5.927184
  C      -0.261015     -4.337787      5.442605
  C      -2.277345     -3.633594      6.683405
  H      -1.058156      1.475243      0.701162
  H      -1.895481      0.077029     -0.200308
  H      -1.446408      0.168011      3.960674
  H      -0.426331      1.265402      2.987898
  H       0.107010     -0.398347      3.352315
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  H      -1.767186     -2.184141      0.931971
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  H      -5.431096     -1.394355      1.291001
  H      -4.151776     -1.675882      0.083031
  H      -4.911425     -1.187099      3.719113
  H      -3.257498     -1.404757      4.325854
  H      -3.653712      0.001357      3.306233
  H      -6.389265     -6.768843      6.194021
  H      -6.827991     -5.857589      7.754607
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  H      -8.914983     -3.451872      6.293329
  H      -8.634084     -4.325368      7.821115
  H      -8.217480     -6.723453      4.363931
  H      -9.319684     -5.348915      4.340237
  H      -7.899301     -6.149699      1.865290
  H      -7.217334     -4.552591      1.453584
  H      -8.879621     -4.692216      2.078418
  H      -8.437373     -3.035900      3.670310
  H      -7.172094     -3.139431      4.911901
  H      -6.724450     -2.832033      3.220005
  H      -3.838745     -6.585887      9.398524
  H      -2.348056     -5.468328      9.464644
  H      -3.878892     -7.034559      5.968371
  H      -2.870695     -8.369570      6.544504
  H      -4.316928     -7.887807      7.478428
  H      -0.735668     -5.566212      7.715723
  H      -0.883384     -6.786693      6.454484
  H       0.335097     -5.159811      5.023837
  H       0.305482     -3.911236      6.282246
  H      -0.373121     -3.560596      4.671254
  H      -3.253119     -3.895855      7.103167
  H      -1.615461     -3.354639      7.516342
  H      -2.390249     -2.757590      6.032774
  N      -4.779551     -3.192199      5.278691
  N      -5.199987     -2.499887      6.091238
85
Coordinates from ORCA-job orca E -5475.599160745329
  N      -3.783008     -3.289169      2.365220
  C      -3.719182     -4.018774      1.084469
  C      -3.043793     -5.364794      1.260717
  N      -3.654113     -6.070264      2.410364
  C      -4.895413     -6.796570      2.054650
  C      -5.784948     -6.788044      3.289789
  N      -5.947834     -5.394444      3.712591
  Mo     -4.175578     -4.462596      3.931700
  N      -2.503935     -5.238323      4.780386
  C      -1.758228     -6.187009      3.940987
  C      -2.701202     -6.985474      3.076663
  H      -1.181131     -6.902862      4.550936
  H      -1.014038     -5.662856      3.310454
  H      -3.285220     -7.664402      3.712681
  H      -2.157550     -7.595046      2.331430
  H      -6.742421     -7.279244      3.062865
  H      -5.326727     -7.390977      4.094034
  H      -5.398864     -6.250645      1.246354
  H      -4.654868     -7.813976      1.694990
  H      -3.151587     -3.465948      0.319185
  H      -4.735421     -4.157924      0.667025
  H      -1.981242     -5.207002      1.492807
  H      -3.112681     -5.980244      0.345290
  C      -1.485652      0.467590      0.713046
  C      -1.428916     -0.274691      1.829970
  C      -0.765434      0.238482      3.079282
  C      -1.981967     -1.679680      1.885613
  C      -3.510024     -1.833464      2.207467
  C      -4.381081     -1.231773      1.088644
  C      -3.840851     -1.073898      3.486809
  C      -7.009944     -6.023374      6.691287
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  C      -7.338025     -4.887155      3.585918
  C      -7.874731     -5.121875      2.155736
  C      -7.409464     -3.377445      3.827868
  C      -2.968694     -6.207852      8.899732
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  C      -0.274031     -4.335106      5.461614
  C      -2.294333     -3.650754      6.708267
  H      -1.087930      1.484330      0.684580
  H      -1.929324      0.082414     -0.207464
  H      -1.436057      0.176186      3.949192
  H      -0.432748      1.278859      2.964868
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  H      -1.451445     -2.250419      2.664535
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  H      -4.203856     -0.150511      1.016441
  H      -5.442964     -1.395499      1.324586
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  H      -3.240057     -1.417960      4.337868
  H      -3.644536     -0.004011      3.331519
  H      -6.377075     -6.752454      6.185174
  H      -6.786553     -5.820531      7.741172
  H      -9.933599     -4.735620      6.752814
  H      -8.868003     -3.410396      6.279778
  H      -8.576077     -4.268595      7.814589
  H      -8.230131     -6.706039      4.376866
  H      -9.316179     -5.318200      4.354085
  H      -7.913641     -6.183444      1.874655
  H      -7.242392     -4.591218      1.428870
  H      -8.897096     -4.725935      2.073426
  H      -8.429106     -3.028754      3.609453
  H      -7.171346     -3.112980      4.859755
  H      -6.711953     -2.845837      3.163893
  H      -3.849696     -6.624269      9.392651
  H      -2.368805     -5.494573      9.468927
  H      -3.870257     -7.060656      5.962989
  H      -2.850218     -8.389132      6.534400
  H      -4.303507     -7.927767      7.467390
  H      -0.750428     -5.573284      7.727244
  H      -0.879830     -6.791369      6.460703
  H       0.328479     -5.152186      5.041733
  H       0.287691     -3.908708      6.304565
  H      -0.387064     -3.555868      4.692285
  H      -3.275416     -3.916080      7.112590
  H      -1.641226     -3.385164      7.552247
  H      -2.398222     -2.765674      6.068332
  N      -4.788505     -3.203646      5.278378
  N      -5.214518     -2.515087      6.091530
85
Coordinates from ORCA-job orca E -5475.599271875408
  N      -3.779879     -3.289879      2.372178
  C      -3.718854     -4.021914      1.093442
  C      -3.034783     -5.363844      1.268678
  N      -3.643133     -6.075677      2.415610
  C      -4.880821     -6.805079      2.055271
  C      -5.781102     -6.786417      3.280811
  N      -5.946225     -5.389935      3.686992
  Mo     -4.174364     -4.465085      3.934051
  N      -2.512180     -5.243336      4.796590
  C      -1.755040     -6.182177      3.954960
  C      -2.688799     -6.985437      3.085802
  H      -1.172825     -6.893263      4.565440
  H      -1.015999     -5.648126      3.326838
  H      -3.272244     -7.667308      3.719648
  H      -2.139126     -7.591869      2.342328
  H      -6.737762     -7.279252      3.053911
  H      -5.327363     -7.380988      4.094397
  H      -5.375987     -6.266459      1.236810
  H      -4.636193     -7.825636      1.707343
  H      -3.160194     -3.466706      0.323151
  H      -4.737045     -4.170307      0.683718
  H      -1.973450     -5.199761      1.501514
  H      -3.099497     -5.976337      0.350805
  C      -1.525768      0.481196      0.698088
  C      -1.452077     -0.259292      1.815137
  C      -0.779590      0.260856      3.056786
  C      -1.992910     -1.668966      1.878046
  C      -3.517226     -1.833534      2.212324
  C      -4.402186     -1.239445      1.100982
  C      -3.841102     -1.077958      3.495823
  C      -6.964535     -6.003919      6.678571
  C      -7.951433     -5.344131      6.055670
  C      -8.792542     -4.325909      6.775156
  C      -8.271925     -5.594294      4.600879
  C      -7.335689     -4.882623      3.566136
  C      -7.892680     -5.154605      2.150335
  C      -7.396001     -3.366586      3.767211
  C      -2.996952     -6.258495      8.894747
  C      -2.661779     -6.589729      7.637893
  C      -3.472012     -7.581405      6.850024
  C      -1.445749     -6.001113      6.969727
  C      -1.681317     -4.818578      5.963890
  C      -0.293112     -4.327845      5.495209
  C      -2.323219     -3.675050      6.741212
  H      -1.136567      1.501085      0.664756
  H      -1.975283      0.091586     -0.217713
  H      -1.439304      0.191866      3.934485
  H      -0.458821      1.304594      2.938633
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  H      -1.450495     -2.233910      2.653079
  H      -1.795342     -2.167039      0.916885
  H      -4.235469     -0.156737      1.025459
  H      -5.460391     -1.412605      1.346475
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  H      -3.233016     -1.425077      4.341099
  H      -3.648572     -0.006978      3.343821
  H      -6.363998     -6.755808      6.166313
  H      -6.713089     -5.797746      7.721249
  H      -9.851599     -4.634401      6.784176
  H      -8.758759     -3.346265      6.272764
  H      -8.460746     -4.192226      7.813433
  H      -8.242554     -6.675716      4.395649
  H      -9.301190     -5.265392      4.384645
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  H      -7.275794     -4.638426      1.400064
  H      -8.918189     -4.765178      2.075419
  H      -8.411396     -3.014549      3.534841
  H      -7.159756     -3.072197      4.791651
  H      -6.690769     -2.861390      3.090546
  H      -3.877658     -6.685584      9.379450
  H      -2.407163     -5.544131      9.472994
  H      -3.872968     -7.099950      5.945294
  H      -2.841912     -8.421304      6.511879
  H      -4.305470     -7.983655      7.440554
  H      -0.773606     -5.599830      7.743664
  H      -0.885851     -6.805305      6.463018
  H       0.321873     -5.134565      5.073079
  H       0.258195     -3.902402      6.345579
  H      -0.408479     -3.543469      4.731539
  H      -3.308186     -3.948308      7.129678
  H      -1.680907     -3.419536      7.596204
  H      -2.423299     -2.781090      6.112588
  N      -4.793744     -3.210094      5.282868
  N      -5.226183     -2.525822      6.096059
85
Coordinates from ORCA-job orca E -5475.599324207085
  N      -3.781703     -3.290835      2.375160
  C      -3.722277     -4.022615      1.095037
  C      -3.036164     -5.364088      1.268848
  N      -3.644101     -6.080448      2.413739
  C      -4.879768     -6.814092      2.052135
  C      -5.783732     -6.792575      3.275275
  N      -5.954380     -5.394507      3.672002
  Mo     -4.183126     -4.470717      3.930426
  N      -2.519224     -5.244321      4.796211
  C      -1.757841     -6.179880      3.954090
  C      -2.687305     -6.987339      3.083669
  H      -1.172716     -6.887791      4.564946
  H      -1.021336     -5.643441      3.324991
  H      -3.268777     -7.672856      3.715511
  H      -2.134085     -7.590573      2.340202
  H      -6.738173     -7.289824      3.049269
  H      -5.328981     -7.381705      4.092483
  H      -5.374369     -6.279933      1.230182
  H      -4.631246     -7.835354      1.709143
  H      -3.166071     -3.466322      0.323845
  H      -4.741258     -4.172628      0.687425
  H      -1.975888     -5.195689      1.503177
  H      -3.096749     -5.975550      0.350053
  C      -1.528563      0.487630      0.716421
  C      -1.452096     -0.260150      1.828387
  C      -0.774476      0.251272      3.070912
  C      -1.994413     -1.669735      1.884028
  C      -3.519005     -1.834337      2.218052
  C      -4.403771     -1.237483      1.108080
  C      -3.840277     -1.081125      3.503358
  C      -6.933723     -5.990620      6.672446
  C      -7.922436     -5.324258      6.058462
  C      -8.741041     -4.288987      6.779672
  C      -8.267409     -5.586418      4.611058
  C      -7.343329     -4.889657      3.555470
  C      -7.915002     -5.183668      2.149896
  C      -7.399415     -3.370272      3.729566
  C      -3.007856     -6.264487      8.890418
  C      -2.664453     -6.592800      7.635268
  C      -3.464038     -7.587931      6.843555
  C      -1.449407     -5.997828      6.971137
  C      -1.692092     -4.816192      5.964934
  C      -0.307870     -4.314859      5.496927
  C      -2.343333     -3.678244      6.742292
  H      -1.138380      1.507289      0.688718
  H      -1.981364      0.104622     -0.200495
  H      -1.430189      0.175436      3.951048
  H      -0.454630      1.295995      2.959215
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  H      -4.896463     -1.201276      3.769906
  H      -3.233464     -1.435266      4.346628
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  H      -6.352555     -6.755478      6.156732
  H      -6.661596     -5.779053      7.709031
  H      -9.803220     -4.585205      6.807233
  H      -8.703727     -3.315447      6.266245
  H      -8.392666     -4.147666      7.811422
  H      -8.245738     -6.669945      4.414997
  H      -9.298385     -5.254113      4.407996
  H      -7.953836     -6.254977      1.910751
  H      -7.307701     -4.677755      1.384805
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  H      -8.414448     -3.018555      3.494931
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  H      -6.695538     -2.880972      3.040123
  H      -3.887817     -6.698530      9.370895
  H      -2.425143     -5.547436      9.472458
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  H      -2.826815     -8.421918      6.504282
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  H      -0.781055     -5.594043      7.747133
  H      -0.883773     -6.797706      6.464880
  H       0.314833     -5.116275      5.076118
  H       0.238755     -3.883607      6.347570
  H      -0.429864     -3.532100      4.732842
  H      -3.327769     -3.958262      7.128009
  H      -1.704901     -3.419852      7.599367
  H      -2.447700     -2.783905      6.115045
  N      -4.806673     -3.215116      5.279247
  N      -5.243609     -2.532635      6.091314
85
Coordinates from ORCA-job orca E -5475.599368224644
  N      -3.789648     -3.289477      2.377190
  C      -3.729939     -4.020185      1.096065
  C      -3.037025     -5.358310      1.268685
  N      -3.643001     -6.078093      2.412344
  C      -4.875184     -6.817590      2.048043
  C      -5.781138     -6.797242      3.270116
  N      -5.959968     -5.398194      3.660322
  Mo     -4.191243     -4.470427      3.929689
  N      -2.524055     -5.238141      4.797410
  C      -1.758888     -6.172034      3.956547
  C      -2.683733     -6.981540      3.082724
  H      -1.174481     -6.879149      4.568712
  H      -1.021021     -5.635421      3.329107
  H      -3.263898     -7.671305      3.711078
  H      -2.126109     -7.580931      2.339503
  H      -6.732021     -7.301008      3.044086
  H      -5.324053     -7.381686      4.089361
  H      -5.371259     -6.286485      1.224858
  H      -4.621302     -7.838077      1.707052
  H      -3.177697     -3.460912      0.324332
  H      -4.749287     -4.174334      0.690838
  H      -1.978152     -5.183201      1.504364
  H      -3.091642     -5.969910      0.349738
  C      -1.528983      0.490571      0.731496
  C      -1.448919     -0.268248      1.835671
  C      -0.758887      0.226991      3.077828
  C      -1.999641     -1.675021      1.882045
  C      -3.523818     -1.833460      2.221201
  C      -4.409350     -1.230198      1.115247
  C      -3.836138     -1.081515      3.509283
  C      -6.920947     -5.989636      6.674055
  C      -7.903838     -5.314016      6.061684
  C      -8.702123     -4.261166      6.780230
  C      -8.263667     -5.585722      4.620001
  C      -7.349909     -4.898483      3.548991
  C      -7.932933     -5.210787      2.151967
  C      -7.405192     -3.376547      3.700204
  C      -3.017859     -6.267326      8.884844
  C      -2.667392     -6.594513      7.631613
  C      -3.458566     -7.592348      6.834690
  C      -1.452744     -5.992327      6.972166
  C      -1.700404     -4.809020      5.967687
  C      -0.318361     -4.301296      5.501549
  C      -2.357192     -3.675708      6.745978
  H      -1.132835      1.508022      0.711027
  H      -1.990571      0.119186     -0.185697
  H      -1.407578      0.144560      3.962549
  H      -0.435116      1.271341      2.974849
  H       0.129492     -0.391755      3.289601
  H      -1.458172     -2.254478      2.646763
  H      -1.807449     -2.160416      0.913240
  H      -4.241377     -0.147345      1.045410
  H      -5.467498     -1.402591      1.360627
  H      -4.208802     -1.661122      0.125286
  H      -4.892699     -1.192969      3.778371
  H      -3.229144     -1.443948      4.348565
  H      -3.630433     -0.012227      3.363900
  H      -6.357441     -6.768843      6.160032
  H      -6.637284     -5.773951      7.706302
  H      -9.767912     -4.542778      6.817848
  H      -8.655756     -3.292584      6.258866
  H      -8.344415     -4.115607      7.808035
  H      -8.243233     -6.670600      4.430909
  H      -9.296882     -5.254324      4.426453
  H      -7.974076     -6.284743      1.927120
  H      -7.331480     -4.715109      1.375618
  H      -8.960207     -4.824295      2.086239
  H      -8.421552     -3.026810      3.468230
  H      -7.154229     -3.042598      4.708415
  H      -6.706922     -2.899580      2.996842
  H      -3.896800     -6.705971      9.362289
  H      -2.440767     -5.547723      9.469250
  H      -3.862644     -7.112012      5.931079
  H      -2.814458     -8.420252      6.493613
  H      -4.289630     -8.010163      7.417879
  H      -0.786164     -5.590057      7.750362
  H      -0.884015     -6.787744      6.463027
  H       0.308286     -5.098564      5.079104
  H       0.225972     -3.868859      6.353182
  H      -0.445056     -3.517400      4.739622
  H      -3.340529     -3.960791      7.131859
  H      -1.719960     -3.415290      7.603499
  H      -2.465550     -2.780992      6.120463
  N      -4.819805     -3.215109      5.277898
  N      -5.261846     -2.534988      6.089267
85
Coordinates from ORCA-job orca E -5475.599398161332
  N      -3.796509     -3.288011      2.373655
  C      -3.737953     -4.018163      1.091966
  C      -3.040310     -5.353904      1.264702
  N      -3.644392     -6.074339      2.408815
  C      -4.873440     -6.819813      2.043519
  C      -5.779836     -6.800591      3.266080
  N      -5.966209     -5.400737      3.650467
  Mo     -4.201507     -4.467243      3.924885
  N      -2.533790     -5.231390      4.797492
  C      -1.763097     -6.161663      3.957869
  C      -2.682419     -6.973855      3.080598
  H      -1.178425     -6.868199      4.570502
  H      -1.024227     -5.623057      3.333179
  H      -3.260858     -7.667913      3.705696
  H      -2.119724     -7.569422      2.338128
  H      -6.727645     -7.310836      3.041089
  H      -5.319845     -7.380215      4.086906
  H      -5.372208     -6.291441      1.220275
  H      -4.614890     -7.839367      1.703622
  H      -3.188858     -3.457306      0.319274
  H      -4.757972     -4.174512      0.689571
  H      -1.982230     -5.174190      1.501044
  H      -3.091002     -5.967165      0.346697
  C      -1.519369      0.495507      0.751648
  C      -1.440206     -0.276998      1.846417
  C      -0.742573      0.198372      3.091930
  C      -2.000121     -1.680516      1.878616
  C      -3.525053     -1.832823      2.218261
  C      -4.407630     -1.224350      1.113033
  C      -3.833351     -1.081244      3.507494
  C      -6.892899     -5.981110      6.675359
  C      -7.877428     -5.303275      6.067599
  C      -8.655110     -4.233696      6.783999
  C      -8.256562     -5.589112      4.633825
  C      -7.358135     -4.908774      3.545636
  C      -7.954097     -5.239331      2.158046
  C      -7.417102     -3.384837      3.676642
  C      -3.030934     -6.276915      8.878885
  C      -2.671542     -6.598592      7.626918
  C      -3.450190     -7.601534      6.823999
  C      -1.459982     -5.982993      6.973392
  C      -1.715602     -4.799414      5.970291
  C      -0.335994     -4.281296      5.508188
  C      -2.382392     -3.673461      6.749830
  H      -1.116572      1.510525      0.742141
  H      -1.986482      0.138100     -0.168284
  H      -1.388128      0.107429      3.978174
  H      -0.413602      1.242272      3.001572
  H       0.143310     -0.427877      3.291826
  H      -1.462047     -2.271164      2.637046
  H      -1.811107     -2.157136      0.904876
  H      -4.234859     -0.142107      1.045111
  H      -5.466814     -1.392050      1.357188
  H      -4.208270     -1.654777      0.122542
  H      -4.891077     -1.185027      3.775390
  H      -3.229349     -1.450149      4.346054
  H      -3.619570     -0.013220      3.363997
  H      -6.344705     -6.772150      6.162577
  H      -6.591753     -5.755677      7.700650
  H      -9.723305     -4.503705      6.837257
  H      -8.604910     -3.270774      6.252706
  H      -8.283539     -4.081068      7.805783
  H      -8.231695     -6.675359      4.453635
  H      -9.294205     -5.264835      4.451808
  H      -7.998845     -6.316175      1.948061
  H      -7.358281     -4.754957      1.370334
  H      -8.981297     -4.852219      2.096305
  H      -8.437445     -3.040719      3.453834
  H      -7.152757     -3.034083      4.675639
  H      -6.730034     -2.916140      2.956736
  H      -3.907733     -6.725169      9.351492
  H      -2.463200     -5.553259      9.467465
  H      -3.856740     -7.122487      5.921075
  H      -2.796445     -8.421451      6.481826
  H      -4.278903     -8.029945      7.402982
  H      -0.798173     -5.578314      7.754177
  H      -0.883593     -6.771895      6.462637
  H       0.295787     -5.072867      5.082876
  H       0.205122     -3.848524      6.361710
  H      -0.468212     -3.495097      4.749461
  H      -3.364353     -3.967029      7.133396
  H      -1.748777     -3.410558      7.609419
  H      -2.495921     -2.777538      6.127190
  N      -4.834824     -3.213000      5.271438
  N      -5.281223     -2.535011      6.082248
85
Coordinates from ORCA-job orca E -5475.599419481758
  N      -3.804532     -3.285963      2.367561
  C      -3.745899     -4.015976      1.085698
  C      -3.044638     -5.349444      1.259700
  N      -3.647253     -6.068243      2.405212
  C      -4.874148     -6.817927      2.040115
  C      -5.779703     -6.801444      3.263659
  N      -5.971581     -5.401631      3.646601
  Mo     -4.210548     -4.461561      3.920338
  N      -2.539988     -5.220437      4.794344
  C      -1.766857     -6.149910      3.956844
  C      -2.683137     -6.964481      3.078521
  H      -1.182503     -6.856416      4.570238
  H      -1.026716     -5.611198      3.333650
  H      -3.259859     -7.661030      3.702319
  H      -2.117108     -7.557950      2.336871
  H      -6.725177     -7.316328      3.039011
  H      -5.317498     -7.378700      4.084703
  H      -5.376076     -6.290172      1.218530
  H      -4.612459     -7.836177      1.699001
  H      -3.199054     -3.454151      0.312307
  H      -4.766262     -4.174066      0.685401
  H      -1.987100     -5.166554      1.496608
  H      -3.092711     -5.965338      0.343319
  C      -1.499365      0.497188      0.773787
  C      -1.424810     -0.291173      1.857585
  C      -0.720017      0.159411      3.108135
  C      -1.997655     -1.689608      1.872548
  C      -3.523633     -1.832161      2.212427
  C      -4.401461     -1.216877      1.107438
  C      -3.827909     -1.079419      3.502008
  C      -6.894973     -6.000626      6.680343
  C      -7.873839     -5.315270      6.072712
  C      -8.639549     -4.237754      6.790110
  C      -8.257310     -5.600639      4.640657
  C      -7.366575     -4.916773      3.547752
  C      -7.968085     -5.253224      2.163707
  C      -7.431275     -3.392328      3.674016
  C      -3.034072     -6.264443      8.875054
  C      -2.671351     -6.587750      7.624338
  C      -3.442621     -7.596625      6.821425
  C      -1.463063     -5.965837      6.971595
  C      -1.723300     -4.784622      5.967030
  C      -0.344262     -4.264216      5.504807
  C      -2.392841     -3.659753      6.745435
  H      -1.086904      1.508388      0.777375
  H      -1.971836      0.156831     -0.149884
  H      -1.364392      0.060352      3.994436
  H      -0.382046      1.201656      3.032922
  H       0.160663     -0.477793      3.296122
  H      -1.464662     -2.294200      2.623517
  H      -1.813715     -2.156320      0.893096
  H      -4.220059     -0.135881      1.040829
  H      -5.462187     -1.376043      1.350814
  H      -4.205226     -1.647816      0.116461
  H      -4.886737     -1.175789      3.768438
  H      -3.227740     -1.452981      4.341202
  H      -3.605819     -0.012915      3.358948
  H      -6.355268     -6.798500      6.168924
  H      -6.590151     -5.774618      7.704121
  H      -9.710366     -4.497366      6.844468
  H      -8.580316     -3.274326      6.260916
  H      -8.265211     -4.090048      7.811597
  H      -8.225006     -6.686431      4.459562
  H      -9.298105     -5.283472      4.463910
  H      -8.018335     -6.331218      1.960327
  H      -7.371723     -4.775851      1.372213
  H      -8.993716     -4.862142      2.102845
  H      -8.455961     -3.053454      3.463492
  H      -7.155004     -3.036211      4.667723
  H      -6.755643     -2.923097      2.943439
  H      -3.908579     -6.716070      9.348330
  H      -2.470776     -5.536021      9.462051
  H      -3.852079     -7.121144      5.917420
  H      -2.782572     -8.411947      6.480280
  H      -4.268521     -8.030796      7.400135
  H      -0.803207     -5.557969      7.752166
  H      -0.883016     -6.752137      6.460490
  H       0.286812     -5.054633      5.076451
  H       0.198097     -3.833167      6.358303
  H      -0.478656     -3.476127      4.748207
  H      -3.373390     -3.955914      7.130651
  H      -1.759139     -3.393584      7.604041
  H      -2.509296     -2.764728      6.122127
  N      -4.845940     -3.206165      5.263276
  N      -5.293644     -2.527663      6.073193
85
Coordinates from ORCA-job orca E -5475.599435509433
  N      -3.812132     -3.282775      2.361998
  C      -3.754578     -4.013618      1.080726
  C      -3.048963     -5.344790      1.255347
  N      -3.648402     -6.063134      2.402924
  C      -4.871812     -6.819463      2.039695
  C      -5.777807     -6.802127      3.262966
  N      -5.976861     -5.401332      3.638116
  Mo     -4.221294     -4.456021      3.915080
  N      -2.550666     -5.209807      4.794629
  C      -1.770154     -6.132926      3.957567
  C      -2.680145     -6.953359      3.078403
  H      -1.181391     -6.836552      4.570325
  H      -1.033042     -5.588556      3.335604
  H      -3.253444     -7.652990      3.701885
  H      -2.109283     -7.543759      2.337996
  H      -6.720408     -7.323565      3.041260
  H      -5.312612     -7.372592      4.087078
  H      -5.376087     -6.296349      1.216611
  H      -4.605762     -7.837626      1.701878
  H      -3.211931     -3.450818      0.305148
  H      -4.775723     -4.175396      0.684213
  H      -1.991709     -5.158772      1.491264
  H      -3.096336     -5.962590      0.340203
  C      -1.486984      0.501557      0.791438
  C      -1.412259     -0.303626      1.862784
  C      -0.695167      0.120874      3.115450
  C      -1.996966     -1.697061      1.861743
  C      -3.522145     -1.830692      2.208855
  C      -4.400350     -1.207107      1.109097
  C      -3.817069     -1.079884      3.501953
  C      -6.868741     -5.990680      6.682542
  C      -7.851026     -5.305844      6.078931
  C      -8.602106     -4.217108      6.794873
  C      -8.250900     -5.603844      4.654034
  C      -7.375111     -4.926252      3.544813
  C      -7.987618     -5.283272      2.170636
  C      -7.447459     -3.400259      3.650699
  C      -3.047495     -6.279594      8.866529
  C      -2.675142     -6.593138      7.616065
  C      -3.430770     -7.608458      6.806394
  C      -1.471696     -5.954268      6.971059
  C      -1.740585     -4.771668      5.970888
  C      -0.364857     -4.236825      5.514356
  C      -2.421366     -3.656570      6.753861
  H      -1.065436      1.508910      0.807223
  H      -1.968459      0.179180     -0.134050
  H      -1.334471      0.012034      4.004317
  H      -0.349161      1.161467      3.055180
  H       0.181365     -0.526781      3.286373
  H      -1.464901     -2.315867      2.601707
  H      -1.823109     -2.152692      0.875253
  H      -4.210822     -0.127309      1.043920
  H      -5.461232     -1.358505      1.356858
  H      -4.211798     -1.637600      0.116343
  H      -4.875877     -1.169777      3.770479
  H      -3.218217     -1.460926      4.338912
  H      -3.586700     -0.014671      3.361856
  H      -6.339586     -6.797327      6.173782
  H      -6.550148     -5.755439      7.700291
  H      -9.674100     -4.468843      6.862266
  H      -8.541223     -3.257781      6.258560
  H      -8.216079     -4.064472      7.811295
  H      -8.213081     -6.690827      4.481074
  H      -9.295678     -5.294832      4.486603
  H      -8.041137     -6.364201      1.984079
  H      -7.396816     -4.818533      1.367593
  H      -9.013187     -4.891845      2.112359
  H      -8.476519     -3.070315      3.447734
  H      -7.161649     -3.028605      4.635788
  H      -6.782612     -2.937850      2.905745
  H      -3.919020     -6.743738      9.333550
  H      -2.495974     -5.546751      9.459158
  H      -3.843091     -7.133433      5.903559
  H      -2.759329     -8.413976      6.464294
  H      -4.252967     -8.055479      7.380501
  H      -0.820387     -5.541027      7.755867
  H      -0.880015     -6.731809      6.459498
  H       0.272055     -5.019900      5.081129
  H       0.173482     -3.807904      6.371378
  H      -0.504180     -3.444505      4.762950
  H      -3.402437     -3.961538      7.130471
  H      -1.794525     -3.393471      7.618393
  H      -2.538828     -2.757127      6.137204
  N      -4.862233     -3.202743      5.255870
  N      -5.313703     -2.525464      6.065114
85
Coordinates from ORCA-job orca E -5475.599447845373
  N      -3.814643     -3.281172      2.358232
  C      -3.757292     -4.012677      1.077326
  C      -3.051244     -5.343576      1.252683
  N      -3.649825     -6.061021      2.401400
  C      -4.872491     -6.818598      2.039371
  C      -5.778842     -6.801907      3.261874
  N      -5.979767     -5.401365      3.637066
  Mo     -4.225739     -4.453682      3.911878
  N      -2.554065     -5.203769      4.792124
  C      -1.771576     -6.125395      3.955564
  C      -2.680127     -6.949029      3.077717
  H      -1.180174     -6.826858      4.568302
  H      -1.036918     -5.578954      3.332481
  H      -3.251855     -7.648756      3.702500
  H      -2.108369     -7.539215      2.337807
  H      -6.720830     -7.324262      3.040195
  H      -5.313437     -7.371625      4.086544
  H      -5.377146     -6.296163      1.216003
  H      -4.605684     -7.836744      1.701911
  H      -3.215880     -3.449995      0.300892
  H      -4.778672     -4.175701      0.681853
  H      -1.993910     -5.157331      1.487726
  H      -3.099750     -5.962297      0.338208
  C      -1.473391      0.499704      0.798996
  C      -1.402374     -0.311219      1.866191
  C      -0.683491      0.103272      3.121290
  C      -1.992979     -1.702110      1.858324
  C      -3.518411     -1.830245      2.206649
  C      -4.394509     -1.202079      1.107803
  C      -3.810018     -1.079524      3.500608
  C      -6.869991     -6.005404      6.683928
  C      -7.850007     -5.315728      6.082135
  C      -8.596202     -4.225348      6.800663
  C      -8.252226     -5.609909      4.657215
  C      -7.379903     -4.929861      3.546696
  C      -7.994203     -5.288513      2.173706
  C      -7.456552     -3.404232      3.653834
  C      -3.050112     -6.272550      8.863815
  C      -2.676405     -6.585891      7.613573
  C      -3.428061     -7.604556      6.804749
  C      -1.474516     -5.944698      6.968815
  C      -1.745314     -4.763167      5.968437
  C      -0.370770     -4.225115      5.511906
  C      -2.428662     -3.648964      6.751076
  H      -1.047560      1.505171      0.819681
  H      -1.956242      0.184065     -0.128114
  H      -1.324118     -0.006272      4.009113
  H      -0.331543      1.142163      3.066323
  H       0.189087     -0.550443      3.289264
  H      -1.462400     -2.327099      2.594205
  H      -1.822959     -2.153215      0.869133
  H      -4.198799     -0.123353      1.041867
  H      -5.455880     -1.347265      1.357147
  H      -4.209756     -1.634091      0.114981
  H      -4.869066     -1.165916      3.768779
  H      -3.213318     -1.463912      4.337728
  H      -3.574945     -0.015165      3.361995
  H      -6.343946     -6.813583      6.174318
  H      -6.550482     -5.772742      7.701941
  H      -9.669484     -4.471668      6.866885
  H      -8.529736     -3.264637      6.267503
  H      -8.209771     -4.078077      7.817763
  H      -8.214100     -6.696559      4.482004
  H      -9.297478     -5.301289      4.492082
  H      -8.049382     -6.369691      1.989046
  H      -7.404178     -4.825505      1.369078
  H      -9.019439     -4.896040      2.116443
  H      -8.487671     -3.077997      3.455592
  H      -7.167963     -3.033059      4.638311
  H      -6.796374     -2.939272      2.906418
  H      -3.920391     -6.738869      9.331031
  H      -2.501032     -5.537444      9.455900
  H      -3.841197     -7.131180      5.901347
  H      -2.753833     -8.408311      6.464099
  H      -4.248941     -8.053753      7.378953
  H      -0.825654     -5.528258      7.754081
  H      -0.879852     -6.720826      6.458709
  H       0.267081     -5.006838      5.077494
  H       0.167037     -3.796833      6.369565
  H      -0.510798     -3.431974      4.761585
  H      -3.409722     -3.955392      7.126331
  H      -1.803096     -3.384855      7.616141
  H      -2.546794     -2.749739      6.134130
  N      -4.868173     -3.199020      5.250650
  N      -5.318941     -2.519936      6.058823
85
Coordinates from ORCA-job orca E -5475.599456809783
  N      -3.817054     -3.278726      2.356498
  C      -3.761385     -4.010994      1.076131
  C      -3.053692     -5.341172      1.250912
  N      -3.649996     -6.058675      2.401070
  C      -4.871538     -6.818369      2.040596
  C      -5.778467     -6.801886      3.262039
  N      -5.982203     -5.401217      3.635833
  Mo     -4.229717     -4.451428      3.910491
  N      -2.556644     -5.197088      4.790908
  C      -1.771385     -6.116318      3.954031
  C      -2.678061     -6.943830      3.077677
  H      -1.176157     -6.814683      4.566381
  H      -1.040438     -5.566823      3.329205
  H      -3.247819     -7.643735      3.704053
  H      -2.105575     -7.533543      2.337987
  H      -6.719513     -7.325824      3.040728
  H      -5.312612     -7.369896      4.087830
  H      -5.376379     -6.297884      1.215956
  H      -4.603517     -7.836795      1.704706
  H      -3.223103     -3.448035      0.297812
  H      -4.783392     -4.176618      0.683165
  H      -1.996071     -5.154212      1.483563
  H      -3.104415     -5.960237      0.336811
  C      -1.462614      0.495640      0.799286
  C      -1.393731     -0.317870      1.864552
  C      -0.671345      0.090763      3.119742
  C      -1.989800     -1.706514      1.854133
  C      -3.514871     -1.829137      2.206674
  C      -4.391028     -1.195677      1.110785
  C      -3.799978     -1.079353      3.502461
  C      -6.869355     -6.017390      6.684303
  C      -7.847561     -5.323021      6.084988
  C      -8.589648     -4.231702      6.806395
  C      -8.252914     -5.613983      4.660267
  C      -7.383987     -4.933345      3.547485
  C      -7.999852     -5.295548      2.176276
  C      -7.464311     -3.407888      3.652923
  C      -3.055800     -6.271024      8.860030
  C      -2.679617     -6.582375      7.610022
  C      -3.427321     -7.602793      6.799896
  C      -1.478141     -5.938465      6.967346
  C      -1.750170     -4.755986      5.968616
  C      -0.376982     -4.213501      5.513876
  C      -2.436906     -3.644317      6.752337
  H      -1.032944      1.499432      0.821361
  H      -1.947939      0.183897     -0.127862
  H      -1.312348     -0.015151      4.007692
  H      -0.312546      1.127331      3.065576
  H       0.196797     -0.569129      3.286369
  H      -1.458852     -2.336149      2.585814
  H      -1.825262     -2.154553      0.862652
  H      -4.189281     -0.118116      1.043356
  H      -5.452252     -1.334599      1.364142
  H      -4.212221     -1.629465      0.117696
  H      -4.858787     -1.161354      3.772543
  H      -3.203931     -1.468701      4.337886
  H      -3.559625     -0.015974      3.365996
  H      -6.346392     -6.826643      6.173201
  H      -6.548901     -5.788179      7.702798
  H      -9.664108     -4.472946      6.870851
  H      -8.517730     -3.269674      6.276448
  H      -8.203413     -4.089765      7.824344
  H      -8.216842     -6.700567      4.483632
  H      -9.298128     -5.303792      4.497495
  H      -8.055333     -6.377070      1.994358
  H      -7.411868     -4.834159      1.369224
  H      -9.025315     -4.903368      2.120067
  H      -8.496940     -3.085111      3.456938
  H      -7.174492     -3.035254      4.636401
  H      -6.807410     -2.942324      2.903187
  H      -3.925447     -6.739979      9.325753
  H      -2.509467     -5.534857      9.453332
  H      -3.840453     -7.129677      5.896321
  H      -2.750483     -8.404578      6.459887
  H      -4.247666     -8.054545      7.372814
  H      -0.832131     -5.520659      7.754409
  H      -0.880432     -6.712487      6.458028
  H       0.263067     -4.992757      5.078184
  H       0.159011     -3.786289      6.373279
  H      -0.517541     -3.418917      4.765420
  H      -3.418601     -3.952650      7.124452
  H      -1.813516     -3.381169      7.619195
  H      -2.554841     -2.744155      6.136749
  N      -4.874101     -3.195275      5.247489
  N      -5.324416     -2.514064      6.054141
85
Coordinates from ORCA-job orca E -5475.599462220722
  N      -3.820453     -3.275715      2.354907
  C      -3.766888     -4.008359      1.074749
  C      -3.056613     -5.337385      1.248576
  N      -3.650248     -6.055322      2.400008
  C      -4.870136     -6.818341      2.040628
  C      -5.777180     -6.802898      3.261795
  N      -5.985126     -5.402111      3.633909
  Mo     -4.234932     -4.448483      3.908794
  N      -2.560663     -5.189825      4.789989
  C      -1.771776     -6.106053      3.952802
  C      -2.675598     -6.937227      3.076774
  H      -1.173181     -6.801625      4.564853
  H      -1.043805     -5.553392      3.327221
  H      -3.243246     -7.638509      3.703499
  H      -2.101447     -7.525428      2.337224
  H      -6.716754     -7.329620      3.040979
  H      -5.310053     -7.368750      4.088367
  H      -5.376060     -6.300087      1.215201
  H      -4.599906     -7.836610      1.705942
  H      -3.232014     -3.444786      0.294591
  H      -4.789591     -4.176461      0.684619
  H      -1.998852     -5.148812      1.479072
  H      -3.108469     -5.956931      0.334899
  C      -1.451634      0.492272      0.801780
  C      -1.384344     -0.325599      1.863767
  C      -0.656371      0.074434      3.118580
  C      -1.987628     -1.711162      1.849290
  C      -3.512314     -1.827472      2.206362
  C      -4.388532     -1.188202      1.113862
  C      -3.789765     -1.078641      3.504144
  C      -6.864216     -6.024926      6.685476
  C      -7.841784     -5.327697      6.088418
  C      -8.578275     -4.233288      6.810868
  C      -8.252081     -5.619379      4.665219
  C      -7.388540     -4.938947      3.548271
  C      -8.007262     -5.306553      2.179881
  C      -7.472858     -3.413419      3.649541
  C      -3.063128     -6.271601      8.856028
  C      -2.683302     -6.580385      7.606559
  C      -3.425859     -7.602547      6.793975
  C      -1.482694     -5.931934      6.966652
  C      -1.757217     -4.748382      5.969710
  C      -0.385493     -4.200667      5.517500
  C      -2.448781     -3.640505      6.754491
  H      -1.016748      1.493746      0.826325
  H      -1.941081      0.186514     -0.125199
  H      -1.296365     -0.028792      4.007553
  H      -0.289956      1.108416      3.066324
  H       0.207040     -0.592478      3.281620
  H      -1.457084     -2.346858      2.576001
  H      -1.828749     -2.155064      0.855042
  H      -4.180640     -0.111870      1.045386
  H      -5.449609     -1.320700      1.371177
  H      -4.215842     -1.623367      0.120323
  H      -4.848293     -1.154805      3.776854
  H      -3.193930     -1.473672      4.337135
  H      -3.543350     -0.016456      3.369550
  H      -6.345416     -6.836374      6.173598
  H      -6.540428     -5.796471      7.703110
  H      -9.653919     -4.469013      6.875253
  H      -8.501321     -3.271231      6.281755
  H      -8.191168     -4.094099      7.828850
  H      -8.216268     -6.706098      4.489264
  H      -9.298065     -5.309672      4.506043
  H      -8.062207     -6.388673      2.001743
  H      -7.422272     -4.847102      1.369578
  H      -9.033318     -4.915628      2.125216
  H      -8.507234     -3.094252      3.456825
  H      -7.180125     -3.036876      4.630598
  H      -6.820569     -2.948357      2.895546
  H      -3.932047     -6.744125      9.319462
  H      -2.520552     -5.534172      9.451203
  H      -3.839224     -7.129876      5.890335
  H      -2.745482     -8.401409      6.454167
  H      -4.245563     -8.058043      7.364859
  H      -0.839251     -5.513487      7.755520
  H      -0.881765     -6.703140      6.457114
  H       0.257353     -4.976748      5.080273
  H       0.148401     -3.774260      6.378665
  H      -0.527643     -3.404451      4.771192
  H      -3.430478     -3.952241      7.123976
  H      -1.827696     -3.377404      7.623011
  H      -2.568085     -2.739478      6.140533
  N      -4.881735     -3.191190      5.243876
  N      -5.332389     -2.508328      6.048963
85
Coordinates from ORCA-job orca E -5475.599468283204
  N      -3.822622     -3.271540      2.355169
  C      -3.773156     -4.004424      1.075161
  C      -3.059905     -5.332280      1.246619
  N      -3.649628     -6.051064      2.399677
  C      -4.867697     -6.818114      2.041938
  C      -5.774150     -6.803829      3.263504
  N      -5.986837     -5.402890      3.633731
  Mo     -4.239080     -4.444763      3.908812
  N      -2.564067     -5.182483      4.790355
  C      -1.770901     -6.094443      3.951748
  C      -2.671452     -6.929393      3.075850
  H      -1.167979     -6.786893      4.562834
  H      -1.046726     -5.537463      3.325500
  H      -3.236492     -7.632710      3.702625
  H      -2.095565     -7.515416      2.335990
  H      -6.712128     -7.333862      3.043773
  H      -5.305066     -7.367101      4.090654
  H      -5.375205     -6.302744      1.215705
  H      -4.594921     -7.836197      1.708715
  H      -3.242901     -3.440193      0.292354
  H      -4.797010     -4.175045      0.689211
  H      -2.001684     -5.142315      1.473648
  H      -3.114019     -5.951921      0.333177
  C      -1.443079      0.486317      0.794302
  C      -1.375399     -0.331752      1.856112
  C      -0.640848      0.065579      3.107968
  C      -1.985048     -1.714653      1.843187
  C      -3.508671     -1.824745      2.207513
  C      -4.387010     -1.179369      1.120353
  C      -3.775082     -1.077177      3.508099
  C      -6.860519     -6.029152      6.687584
  C      -7.838734     -5.331909      6.091626
  C      -8.574054     -4.236838      6.814191
  C      -8.251225     -5.625376      4.669287
  C      -7.391784     -4.944582      3.549679
  C      -8.011877     -5.316519      2.183196
  C      -7.480273     -3.419045      3.647518
  C      -3.071673     -6.277443      8.852291
  C      -2.688203     -6.582314      7.603096
  C      -3.426479     -7.604367      6.786421
  C      -1.487901     -5.929196      6.966919
  C      -1.764155     -4.742943      5.973365
  C      -0.393424     -4.190126      5.525267
  C      -2.460651     -3.639933      6.760322
  H      -1.003710      1.485865      0.816864
  H      -1.937600      0.182587     -0.130654
  H      -1.279071     -0.029925      3.999059
  H      -0.266469      1.096487      3.051900
  H       0.217663     -0.607742      3.270394
  H      -1.453414     -2.353862      2.566020
  H      -1.832827     -2.157062      0.847249
  H      -4.173044     -0.104351      1.050227
  H      -5.447351     -1.305334      1.383914
  H      -4.222615     -1.616051      0.126093
  H      -4.832708     -1.145940      3.786020
  H      -3.177717     -1.479057      4.336858
  H      -3.521907     -0.016399      3.375182
  H      -6.342662     -6.840744      6.175023
  H      -6.535447     -5.801147      7.704950
  H      -9.650488     -4.469629      6.875371
  H      -8.493023     -3.274210      6.286727
  H      -8.189154     -4.100080      7.833309
  H      -8.214974     -6.712239      4.494434
  H      -9.297891     -5.316698      4.512038
  H      -8.063957     -6.399035      2.006882
  H      -7.430312     -4.856571      1.370754
  H      -9.039270     -4.928821      2.129882
  H      -8.516064     -3.103201      3.456749
  H      -7.185937     -3.038909      4.626636
  H      -6.831709     -2.954052      2.890325
  H      -3.940422     -6.753394      9.312461
  H      -2.532324     -5.540150      9.450550
  H      -3.839264     -7.130991      5.882936
  H      -2.743282     -8.400617      6.446098
  H      -4.246345     -8.063371      7.354313
  H      -0.846292     -5.512249      7.758062
  H      -0.884665     -6.697452      6.455825
  H       0.252382     -4.962651      5.086195
  H       0.137988     -3.765315      6.388814
  H      -0.536807     -3.391601      4.781740
  H      -3.442785     -3.955123      7.125927
  H      -1.842441     -3.378704      7.631480
  H      -2.580417     -2.736951      6.149483
  N      -4.887861     -3.186349      5.242064
  N      -5.338671     -2.501245      6.045190
85
Coordinates from ORCA-job orca E -5475.599471913696
  N      -3.825603     -3.267978      2.355044
  C      -3.779805     -4.000824      1.074948
  C      -3.063649     -5.327426      1.244370
  N      -3.649769     -6.047026      2.398759
  C      -4.865881     -6.818329      2.042606
  C      -5.771425     -6.805141      3.265069
  N      -5.988759     -5.404226      3.633002
  Mo     -4.243865     -4.441266      3.908243
  N      -2.568251     -5.175942      4.790609
  C      -1.771009     -6.083445      3.950700
  C      -2.668041     -6.921793      3.074448
  H      -1.164328     -6.773509      4.560731
  H      -1.049824     -5.522454      3.324509
  H      -3.230249     -7.627892      3.700605
  H      -2.089777     -7.505050      2.334270
  H      -6.707750     -7.338843      3.046902
  H      -5.299858     -7.365520      4.092674
  H      -5.375607     -6.305611      1.216149
  H      -4.590257     -7.835972      1.710488
  H      -3.253540     -3.435873      0.289983
  H      -4.804721     -4.173308      0.692819
  H      -2.005198     -5.135715      1.468917
  H      -3.118758     -5.947364      0.331208
  C      -1.435962      0.483136      0.792941
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  C      -0.623586      0.051390      3.100913
  C      -1.983526     -1.718318      1.837477
  C      -3.506181     -1.822469      2.208167
  C      -4.386318     -1.171448      1.126029
  C      -3.762796     -1.076269      3.511485
  C      -6.855475     -6.028225      6.690199
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  C      -8.250069     -5.631190      4.673516
  C      -7.395042     -4.950721      3.550408
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  C      -3.077656     -6.282939      8.849093
  C      -2.691045     -6.584014      7.599981
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  C      -1.492201     -5.925312      6.966780
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  C      -0.402117     -4.178744      5.531380
  C      -2.472944     -3.639157      6.765431
  H      -0.991205      1.480289      0.816120
  H      -1.936972      0.184724     -0.130259
  H      -1.257986     -0.041249      3.995032
  H      -0.242497      1.079833      3.044746
  H       0.231108     -0.628011      3.258084
  H      -1.451817     -2.362444      2.555904
  H      -1.837450     -2.157918      0.839394
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  H      -5.446042     -1.292224      1.394516
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  H      -4.819640     -1.138090      3.793827
  H      -3.164236     -1.484363      4.336479
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  H      -8.185509     -4.099324      7.834642
  H      -8.210844     -6.718324      4.501216
  H      -9.298082     -5.326086      4.518107
  H      -8.066353     -6.411319      2.012888
  H      -7.438316     -4.868798      1.371416
  H      -9.045560     -4.943562      2.133884
  H      -8.524607     -3.112257      3.455377
  H      -7.190134     -3.040269      4.619800
  H      -6.842968     -2.961119      2.881916
  H      -3.945688     -6.762753      9.306600
  H      -2.541744     -5.545228      9.449913
  H      -3.837590     -7.132987      5.876549
  H      -2.738146     -8.399847      6.438906
  H      -4.243954     -8.069639      7.345265
  H      -0.852067     -5.509011      7.759380
  H      -0.886522     -6.690368      6.453685
  H       0.246402     -4.947724      5.090172
  H       0.127398     -3.754970      6.396591
  H      -0.547912     -3.378222      4.790394
  H      -3.455034     -3.958293      7.127801
  H      -1.857384     -3.379428      7.638961
  H      -2.593747     -2.734173      6.157880
  N      -4.894530     -3.182704      5.239955
  N      -5.346491     -2.496435      6.041528
85
Coordinates from ORCA-job orca E -5475.599475037006
  N      -3.825151     -3.266081      2.356932
  C      -3.782601     -3.998632      1.076589
  C      -3.065449     -5.324910      1.243939
  N      -3.649285     -6.045291      2.398926
  C      -4.864693     -6.818459      2.044034
  C      -5.769036     -6.805758      3.267646
  N      -5.987958     -5.405092      3.635046
  Mo     -4.244264     -4.439768      3.909645
  N      -2.569242     -5.174637      4.792036
  C      -1.770069     -6.078846      3.950233
  C      -2.665405     -6.918521      3.073614
  H      -1.160803     -6.767953      4.558809
  H      -1.050889     -5.514999      3.324263
  H      -3.225742     -7.626723      3.699040
  H      -2.085920     -7.499714      2.332751
  H      -6.704886     -7.340968      3.050841
  H      -5.295709     -7.365032      4.094926
  H      -5.375926     -6.306834      1.217892
  H      -4.587904     -7.835838      1.712174
  H      -3.258656     -3.433385      0.290241
  H      -4.808400     -4.171376      0.697063
  H      -2.006668     -5.132867      1.466762
  H      -3.121660     -5.944470      0.330583
  C      -1.437643      0.480479      0.783907
  C      -1.364759     -0.339186      1.844264
  C      -0.616298      0.053087      3.089295
  C      -1.982637     -1.718480      1.834626
  C      -3.504262     -1.820973      2.209987
  C      -4.387400     -1.168060      1.131659
  C      -3.754502     -1.075627      3.515146
  C      -6.856719     -6.022967      6.692377
  C      -7.838430     -5.332353      6.094339
  C      -8.577451     -4.237223      6.812832
  C      -8.250230     -5.633568      4.673327
  C      -7.394387     -4.952719      3.551147
  C      -8.014785     -5.330461      2.186292
  C      -7.487612     -3.427070      3.644036
  C      -3.078425     -6.289801      8.849190
  C      -2.691925     -6.588308      7.599405
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  C      -1.493637     -5.927734      6.967204
  C      -1.773984     -4.737775      5.979313
  C      -0.404898     -4.176610      5.536453
  C      -2.477175     -3.642457      6.770668
  H      -0.991848      1.477259      0.803349
  H      -1.942660      0.180670     -0.136659
  H      -1.247334     -0.035867      3.986180
  H      -0.233940      1.080807      3.028504
  H       0.238085     -0.626947      3.245556
  H      -1.449520     -2.361572      2.552984
  H      -1.839441     -2.160102      0.837025
  H      -4.167480     -0.094255      1.061479
  H      -5.446331     -1.287972      1.403720
  H      -4.233983     -1.604262      0.135375
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  H      -3.153795     -1.486753      4.337192
  H      -3.492427     -0.016749      3.383854
  H      -6.336001     -6.833908      6.181671
  H      -6.531162     -5.790212      7.708522
  H      -9.653980     -4.470785      6.869639
  H      -8.495069     -3.274848      6.284916
  H      -8.196741     -4.098870      7.833298
  H      -8.208438     -6.720826      4.502583
  H      -9.298643     -5.330955      4.516004
  H      -8.060766     -6.413618      2.011714
  H      -7.436755     -4.868709      1.372361
  H      -9.044459     -4.948846      2.133508
  H      -8.524842     -3.114514      3.455538
  H      -7.190765     -3.041926      4.620475
  H      -6.843113     -2.962974      2.882677
  H      -3.946417     -6.770686      9.305662
  H      -2.542580     -5.553298      9.451543
  H      -3.837672     -7.134670      5.874149
  H      -2.738774     -8.402270      6.435534
  H      -4.245103     -8.073123      7.341417
  H      -0.852743     -5.513249      7.760087
  H      -0.888371     -6.691608      6.451707
  H       0.244757     -4.943871      5.093959
  H       0.123797     -3.753554      6.402480
  H      -0.552002     -3.374954      4.796851
  H      -3.459480     -3.963348      7.130867
  H      -1.863049     -3.384960      7.645907
  H      -2.597717     -2.735603      6.165912
  N      -4.894797     -3.181473      5.241151
  N      -5.347289     -2.494380      6.041773
85
Coordinates from ORCA-job orca E -5475.599476648268
  N      -3.825732     -3.264904      2.357405
  C      -3.785284     -3.997378      1.076907
  C      -3.067298     -5.323279      1.243215
  N      -3.649540     -6.044018      2.398740
  C      -4.864346     -6.818561      2.044994
  C      -5.767848     -6.806130      3.269310
  N      -5.988021     -5.405705      3.636090
  Mo     -4.245398     -4.438463      3.909922
  N      -2.570572     -5.172956      4.792594
  C      -1.770041     -6.074775      3.949672
  C      -2.664015     -6.915802      3.072992
  H      -1.158761     -6.763133      4.557159
  H      -1.052401     -5.508925      3.323715
  H      -3.222736     -7.625581      3.698046
  H      -2.083355     -7.495415      2.331786
  H      -6.703258     -7.342626      3.053695
  H      -5.293096     -7.364392      4.096476
  H      -5.376813     -6.307613      1.219200
  H      -4.586693     -7.835736      1.713285
  H      -3.263108     -3.431910      0.289541
  H      -4.811740     -4.170496      0.699385
  H      -2.008410     -5.130657      1.465080
  H      -3.123930     -5.942828      0.329873
  C      -1.437378      0.479688      0.782098
  C      -1.362118     -0.341333      1.841262
  C      -0.608972      0.048441      3.084200
  C      -1.981985     -1.719720      1.832253
  C      -3.502965     -1.820209      2.210598
  C      -4.387676     -1.165450      1.134841
  C      -3.748841     -1.075514      3.517084
  C      -6.857598     -6.021127      6.693603
  C      -7.840099     -5.332639      6.094408
  C      -8.580922     -4.237888      6.811632
  C      -8.250684     -5.635466      4.673442
  C      -7.394738     -4.954442      3.551339
  C      -8.014273     -5.333439      2.186377
  C      -7.489155     -3.428827      3.643373
  C      -3.077804     -6.292889      8.849234
  C      -2.691791     -6.589497      7.598790
  C      -3.424612     -7.610168      6.775661
  C      -1.494485     -5.927182      6.966833
  C      -1.776315     -4.736362      5.980586
  C      -0.407925     -4.172484      5.538613
  C      -2.481026     -3.643032      6.773465
  H      -0.989941      1.475741      0.801301
  H      -1.945850      0.181759     -0.137167
  H      -1.237043     -0.041008      3.983135
  H      -0.225651      1.075812      3.023387
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  H      -4.236853     -1.600724      0.137726
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  H      -3.147448     -1.489125      4.337451
  H      -3.484166     -0.017200      3.386241
  H      -6.335407     -6.831726      6.183818
  H      -6.532730     -5.786792      7.709576
  H      -9.657320     -4.472333      6.867352
  H      -8.498779     -3.275529      6.283619
  H      -8.201345     -4.098936      7.832448
  H      -8.206828     -6.722783      4.503527
  H      -9.299507     -5.334859      4.515321
  H      -8.058517     -6.416754      2.012200
  H      -7.436305     -4.871240      1.372640
  H      -9.044459     -4.953338      2.132999
  H      -8.526610     -3.117034      3.454899
  H      -7.192304     -3.042950      4.619532
  H      -6.844995     -2.964845      2.881606
  H      -3.945211     -6.774990      9.305553
  H      -2.542162     -5.556805      9.452267
  H      -3.836825     -7.134994      5.872705
  H      -2.737687     -8.402581      6.433723
  H      -4.244333     -8.074666      7.339349
  H      -0.853359     -5.513009      7.759678
  H      -0.889033     -6.689913      6.449809
  H       0.242648     -4.938333      5.095012
  H       0.120232     -3.749730      6.405080
  H      -0.556465     -3.370144      4.800011
  H      -3.463489     -3.965345      7.131922
  H      -1.868091     -3.387064      7.649993
  H      -2.601332     -2.734831      6.170719
  N      -4.895999     -3.180239      5.241099
  N      -5.349204     -2.492558      6.040874
85
Coordinates from ORCA-job orca E -5475.599478287266
  N      -3.825909     -3.263977      2.358045
  C      -3.787511     -3.996455      1.077403
  C      -3.068904     -5.322091      1.242758
  N      -3.649693     -6.043189      2.398787
  C      -4.864139     -6.818622      2.046272
  C      -5.766841     -6.806435      3.271198
  N      -5.987795     -5.406315      3.637887
  Mo     -4.245952     -4.437470      3.910421
  N      -2.571459     -5.171835      4.793349
  C      -1.769806     -6.071275      3.949150
  C      -2.662665     -6.913649      3.072590
  H      -1.156316     -6.758868      4.555331
  H      -1.053932     -5.503438      3.322924
  H      -3.219823     -7.624779      3.697474
  H      -2.080978     -7.491828      2.331045
  H      -6.702003     -7.343826      3.056723
  H      -5.290787     -7.364071      4.098094
  H      -5.377642     -6.308034      1.220867
  H      -4.586036     -7.835672      1.714552
  H      -3.267089     -3.430793      0.289028
  H      -4.814629     -4.169967      0.701845
  H      -2.009913     -5.128971      1.463677
  H      -3.126089     -5.941555      0.329388
  C      -1.438231      0.478594      0.778834
  C      -1.360216     -0.342941      1.837385
  C      -0.602664      0.045660      3.078010
  C      -1.981247     -1.720820      1.830216
  C      -3.501592     -1.819612      2.211364
  C      -4.387966     -1.163349      1.138007
  C      -3.743547     -1.075527      3.519027
  C      -6.860198     -6.020467      6.694376
  C      -7.842967     -5.333451      6.093926
  C      -8.585826     -4.239388      6.810188
  C      -8.251713     -5.636664      4.672568
  C      -7.394549     -4.955336      3.551478
  C      -8.012312     -5.334456      2.185718
  C      -7.489561     -3.429839      3.643992
  C      -3.075489     -6.296419      8.850177
  C      -2.691082     -6.590777      7.598663
  C      -3.424542     -7.610328      6.774832
  C      -1.494729     -5.927295      6.966376
  C      -1.778091     -4.735463      5.981901
  C      -0.410611     -4.168617      5.540626
  C      -2.484372     -3.644241      6.776517
  H      -0.989816      1.474226      0.797143
  H      -1.949863      0.181613     -0.138974
  H      -1.227682     -0.044578      3.979005
  H      -0.219404      1.073035      3.016786
  H       0.251963     -0.635686      3.227182
  H      -1.447385     -2.364830      2.547232
  H      -1.842526     -2.163498      0.832474
  H      -4.166797     -0.089665      1.069416
  H      -5.446009     -1.282476      1.413827
  H      -4.239205     -1.597452      0.140058
  H      -4.798817     -1.128391      3.808695
  H      -3.141690     -1.491447      4.337947
  H      -3.476418     -0.017754      3.388728
  H      -6.336272     -6.830491      6.185434
  H      -6.536850     -5.785292      7.710625
  H      -9.662058     -4.474814      6.864758
  H      -8.503955     -3.276947      6.282261
  H      -8.207435     -4.100147      7.831422
  H      -8.206712     -6.723997      4.502841
  H      -9.300547     -5.337004      4.513046
  H      -8.055008     -6.417796      2.011286
  H      -7.433723     -4.871478      1.372845
  H      -9.042848     -4.955474      2.131304
  H      -8.526936     -3.118322      3.454710
  H      -7.193709     -3.044533      4.620712
  H      -6.844666     -2.965492      2.883060
  H      -3.942214     -6.779434      9.306853
  H      -2.539187     -5.561268      9.453763
  H      -3.836164     -7.134290      5.872045
  H      -2.738077     -8.403036      6.432611
  H      -4.244499     -8.074771      7.338203
  H      -0.853103     -5.513479      7.759030
  H      -0.889441     -6.689019      6.447729
  H       0.241029     -4.932976      5.095979
  H       0.116864     -3.746071      6.407589
  H      -0.560625     -3.365701      4.802978
  H      -3.467101     -3.967992      7.132950
  H      -1.872708     -3.390100      7.654453
  H      -2.604301     -2.734580      6.175922
  N      -4.896453     -3.179098      5.241420
  N      -5.350379     -2.490558      6.040052
85
Coordinates from ORCA-job orca E -5475.599478768576
  N      -3.826642     -3.262942      2.358308
  C      -3.789944     -3.995513      1.077598
  C      -3.070448     -5.320762      1.242182
  N      -3.649815     -6.042153      2.398765
  C      -4.863851     -6.818547      2.047296
  C      -5.765970     -6.806693      3.272639
  N      -5.987976     -5.406730      3.639124
  Mo     -4.246888     -4.436361      3.910650
  N      -2.572391     -5.170089      4.793807
  C      -1.769610     -6.067583      3.948650
  C      -2.661452     -6.911298      3.072254
  H      -1.154193     -6.754325      4.553832
  H      -1.055345     -5.498095      3.322038
  H      -3.217362     -7.623352      3.697175
  H      -2.078954     -7.488415      2.330523
  H      -6.700774     -7.345054      3.059038
  H      -5.288873     -7.363629      4.099432
  H      -5.378156     -6.308475      1.222053
  H      -4.585287     -7.835518      1.715691
  H      -3.271306     -3.429600      0.288260
  H      -4.817607     -4.169741      0.703852
  H      -2.011388     -5.126981      1.462120
  H      -3.128185     -5.940262      0.328877
  C      -1.437394      0.477226      0.776798
  C      -1.357850     -0.345173      1.834527
  C      -0.596758      0.041520      3.073614
  C      -1.980588     -1.722303      1.828229
  C      -3.500441     -1.818994      2.211823
  C      -4.387810     -1.160937      1.140420
  C      -3.738816     -1.075424      3.520432
  C      -6.862068     -6.021230      6.695028
  C      -7.844643     -5.334570      6.093874
  C      -8.588397     -4.240781      6.809732
  C      -8.252482     -5.637862      4.672306
  C      -7.394904     -4.956408      3.551548
  C      -8.011490     -5.336357      2.185526
  C      -7.490784     -3.430970      3.643730
  C      -3.073539     -6.299412      8.850778
  C      -2.690380     -6.591531      7.598361
  C      -3.424298     -7.610000      6.773651
  C      -1.494906     -5.926673      6.965916
  C      -1.779934     -4.733908      5.982986
  C      -0.413431     -4.164204      5.542465
  C      -2.488067     -3.644876      6.779075
  H      -0.987711      1.472287      0.794848
  H      -1.951554      0.181658     -0.140046
  H      -1.219571     -0.049397      3.976069
  H      -0.212922      1.068694      3.012666
  H       0.257754     -0.640617      3.219763
  H      -1.446465     -2.366990      2.544440
  H      -1.844014     -2.165268      0.830324
  H      -4.165874     -0.087374      1.072400
  H      -5.445520     -1.279465      1.417736
  H      -4.240934     -1.594280      0.141861
  H      -4.793824     -1.126000      3.811406
  H      -3.136867     -1.493656      4.338155
  H      -3.469157     -0.018224      3.390783
  H      -6.337336     -6.831078      6.186641
  H      -6.539833     -5.785861      7.711586
  H      -9.664562     -4.476561      6.863784
  H      -8.506531     -3.278332      6.281848
  H      -8.210555     -4.101494      7.831167
  H      -8.207011     -6.725212      4.502662
  H      -9.301303     -5.338575      4.512048
  H      -8.053218     -6.419793      2.011559
  H      -7.432661     -4.873277      1.372883
  H      -9.042257     -4.958102      2.130336
  H      -8.528227     -3.120128      3.453755
  H      -7.195806     -3.045569      4.620671
  H      -6.845564     -2.966443      2.883200
  H      -3.939626     -6.783399      9.307627
  H      -2.536813     -5.565079      9.454986
  H      -3.835321     -7.133025      5.871101
  H      -2.738166     -8.402853      6.431050
  H      -4.244518     -8.074534      7.336558
  H      -0.853165     -5.513099      7.758622
  H      -0.889392     -6.687283      6.446003
  H       0.239386     -4.926977      5.096802
  H       0.113280     -3.741988      6.410059
  H      -0.564736     -3.360615      4.805863
  H      -3.471020     -3.970137      7.133555
  H      -1.877647     -3.392201      7.658287
  H      -2.607899     -2.734016      6.180310
  N      -4.897541     -3.177589      5.241292
  N      -5.352047     -2.488076      6.038748
