86
Coordinates from ORCA-job orca E -6030.369323582875
  N      -2.830553      0.631898      5.065732
  Mo     -3.506188      2.511168      5.048774
  N      -5.116823      2.288066      6.158164
  C      -4.970046      2.420332      7.587511
  C      -3.636170      1.794026      8.002872
  N      -2.564437      2.283193      7.120372
  C      -1.508049      1.276926      6.990583
  C      -2.027791      0.103362      6.144809
  C      -2.038758      3.575725      7.597927
  C      -1.992260      4.556853      6.406569
  N      -3.203214      4.347960      5.656957
  H      -1.162801     -0.456962      5.758724
  H      -2.608440     -0.598100      6.766047
  H      -0.670386      1.738947      6.458960
  H      -1.164591      0.927318      7.973897
  H      -1.888909      5.584389      6.773375
  H      -1.129402      4.323144      5.771118
  H      -2.723214      3.983387      8.346372
  H      -1.051858      3.459383      8.055644
  H      -5.781859      1.916721      8.131847
  H      -4.993801      3.483634      7.880571
  H      -3.730028      0.715039      7.871186
  H      -3.406541      2.001522      9.054627
  C      -2.626871     -0.020642      3.800302
  C      -3.579766     -1.212172      3.547668
  C      -4.595943     -0.943955      2.466752
  N      -4.587916      0.259118      1.887673
  C      -5.460619      0.474502      0.899924
  N      -6.313545     -0.364249      0.393179
  C      -6.377457     -1.593818      0.974533
  C      -7.302073     -2.529246      0.494037
  C      -7.385039     -3.774492      1.074181
  C      -6.549639     -4.116588      2.140284
  C      -5.629707     -3.220647      2.628114
  C      -5.514928     -1.938625      2.055759
  C      -4.232244      5.316890      5.856536
  C      -4.152068      6.496846      4.841103
  C      -4.314752      5.986215      3.450016
  N      -5.575398      5.779500      3.058078
  C      -5.773442      5.312787      1.833948
  N      -4.872257      5.006326      0.932072
  C      -3.569887      5.216811      1.285958
  C      -2.562965      4.942369      0.350823
  C      -1.244430      5.179113      0.667468
  C      -0.900348      5.680464      1.923910
  C      -1.866403      5.942588      2.865402
  C      -3.226034      5.719798      2.576281
  C      -6.430101      1.916254      5.707007
  C      -6.324945      0.685685      4.776266
  C      -7.308870      0.712340      3.657269
  N      -7.288528      1.828809      2.928960
  C      -8.141945      1.925098      1.911266
  N      -9.032539      1.054802      1.540636
  C      -9.084490     -0.101597      2.248250
  C     -10.022561     -1.078504      1.878182
  C     -10.096687     -2.259316      2.573384
  C      -9.238459     -2.500203      3.651856
  C      -8.314962     -1.562460      4.036972
  C      -8.213933     -0.333707      3.353487
  H      -2.810848      0.711490      3.011096
  H      -1.583571     -0.368859      3.706480
  H      -4.104680     -1.459415      4.475895
  H      -3.008130     -2.097431      3.256072
  H      -5.424100      1.462148      0.449706
  H      -7.934761     -2.237839     -0.328714
  H      -8.096511     -4.493667      0.700740
  H      -6.627345     -5.097531      2.582643
  H      -4.987083     -3.494962      3.449857
  H      -5.204311      4.831778      5.697625
  H      -4.195901      5.753498      6.866501
  H      -4.975679      7.176229      5.062905
  H      -3.205776      7.020175      4.964777
  H      -6.809704      5.166704      1.545123
  H      -2.856721      4.559758     -0.614820
  H      -0.472965      4.978659     -0.059371
  H       0.137357      5.862568      2.155502
  H      -1.579563      6.326851      3.831071
  H      -7.103365      1.688795      6.547259
  H      -6.894757      2.740133      5.139010
  H      -5.321054      0.779169      4.347728
  H      -6.398296     -0.233707      5.356727
  H      -8.082229      2.845724      1.338756
  H     -10.667186     -0.864280      1.041063
  H     -10.818312     -3.008977      2.289787
  H      -9.306476     -3.434092      4.187481
  H      -7.663055     -1.767584      4.872324
86
Coordinates from ORCA-job orca E -6030.386552098415
  N      -2.723123      0.671485      5.048970
  Mo     -3.478851      2.521706      5.070233
  N      -5.112153      2.264852      6.135038
  C      -4.975172      2.383583      7.577105
  C      -3.641632      1.771813      8.007273
  N      -2.555397      2.296690      7.142184
  C      -1.458852      1.317410      7.009088
  C      -1.916725      0.146560      6.134387
  C      -2.055616      3.605088      7.638150
  C      -2.001137      4.589541      6.450133
  N      -3.208908      4.374134      5.683910
  H      -1.022350     -0.374589      5.752012
  H      -2.480505     -0.592834      6.735756
  H      -0.628792      1.821864      6.496617
  H      -1.114240      0.966152      7.997977
  H      -1.910822      5.623368      6.820594
  H      -1.119401      4.366800      5.828650
  H      -2.758148      3.997642      8.383744
  H      -1.070250      3.493793      8.113239
  H      -5.790354      1.865072      8.107685
  H      -5.011707      3.446714      7.888125
  H      -3.712350      0.688003      7.864038
  H      -3.427372      1.973021      9.069003
  C      -2.498616      0.060412      3.749382
  C      -3.419257     -1.148490      3.465737
  C      -4.475323     -0.874413      2.418223
  N      -4.522328      0.344886      1.878874
  C      -5.455154      0.579301      0.933529
  N      -6.326846     -0.271259      0.443452
  C      -6.331442     -1.521856      0.995970
  C      -7.284669     -2.462496      0.559297
  C      -7.326536     -3.720535      1.127238
  C      -6.409272     -4.081642      2.130413
  C      -5.459971     -3.182721      2.572830
  C      -5.397959     -1.881449      2.020342
  C      -4.255197      5.344700      5.864288
  C      -4.162754      6.499099      4.818732
  C      -4.326964      5.943526      3.440954
  N      -5.590099      5.743963      3.040819
  C      -5.782309      5.223059      1.820940
  N      -4.866067      4.860230      0.940824
  C      -3.563235      5.063885      1.310437
  C      -2.535685      4.725443      0.405846
  C      -1.212580      4.946554      0.741850
  C      -0.879371      5.499307      1.990574
  C      -1.865083      5.826759      2.901482
  C      -3.229516      5.619711      2.589551
  C      -6.443336      1.898899      5.660299
  C      -6.402902      0.691749      4.691268
  C      -7.436022      0.753553      3.608150
  N      -7.447969      1.877413      2.884223
  C      -8.362202      1.984081      1.901109
  N      -9.274251      1.103492      1.557558
  C      -9.280903     -0.065050      2.258953
  C     -10.212718     -1.066769      1.908859
  C     -10.226109     -2.267199      2.586368
  C      -9.322642     -2.500336      3.640142
  C      -8.406943     -1.539134      4.006846
  C      -8.356163     -0.296994      3.329275
  H      -2.713310      0.813659      2.975457
  H      -1.443082     -0.247960      3.633999
  H      -3.922125     -1.440725      4.399689
  H      -2.827093     -2.015400      3.138445
  H      -5.463192      1.590841      0.517125
  H      -7.985109     -2.156162     -0.213984
  H      -8.079647     -4.435357      0.800017
  H      -6.455635     -5.077544      2.567647
  H      -4.760645     -3.467359      3.356365
  H      -5.230665      4.859819      5.708917
  H      -4.227922      5.794903      6.873141
  H      -4.984504      7.198150      5.014316
  H      -3.206460      7.020567      4.938315
  H      -6.824462      5.084200      1.520777
  H      -2.820035      4.302051     -0.555403
  H      -0.424085      4.693618      0.035211
  H       0.166599      5.669650      2.240070
  H      -1.588924      6.249124      3.864890
  H      -7.103641      1.661685      6.511732
  H      -6.910864      2.739613      5.118356
  H      -5.410259      0.768796      4.219423
  H      -6.467817     -0.246107      5.252392
  H      -8.331404      2.914296      1.327731
  H     -10.895005     -0.859155      1.087519
  H     -10.929714     -3.046941      2.302366
  H      -9.342463     -3.454056      4.164196
  H      -7.709179     -1.742389      4.816144
86
Coordinates from ORCA-job orca E -6030.394929807585
  N      -2.696558      0.731509      5.062837
  Mo     -3.498196      2.560273      5.125871
  N      -5.143381      2.310581      6.165794
  C      -5.006581      2.433420      7.613058
  C      -3.681762      1.813964      8.046205
  N      -2.583373      2.340011      7.183584
  C      -1.473953      1.362089      7.047736
  C      -1.899459      0.197464      6.153445
  C      -2.077874      3.655764      7.681493
  C      -2.000850      4.629702      6.487929
  N      -3.212885      4.431425      5.716458
  H      -0.988752     -0.302828      5.776690
  H      -2.458633     -0.564138      6.736455
  H      -0.646301      1.887488      6.548604
  H      -1.132216      1.012527      8.041058
  H      -1.895282      5.668689      6.849116
  H      -1.112330      4.391143      5.878064
  H      -2.783767      4.053131      8.424026
  H      -1.096936      3.528906      8.168407
  H      -5.826776      1.918745      8.143253
  H      -5.037969      3.498292      7.927230
  H      -3.748425      0.727407      7.901414
  H      -3.465525      2.014053      9.110365
  C      -2.454171      0.164570      3.735427
  C      -3.370981     -1.023497      3.370327
  C      -4.409403     -0.685304      2.317135
  N      -4.440449      0.557960      1.843060
  C      -5.362466      0.857921      0.892109
  N      -6.240605      0.038795      0.343652
  C      -6.259323     -1.238992      0.835057
  C      -7.224455     -2.148825      0.344672
  C      -7.291958     -3.431694      0.854535
  C      -6.384097     -3.857112      1.850147
  C      -5.422917     -2.991829      2.341568
  C      -5.340692     -1.663150      1.852392
  C      -4.245955      5.430274      5.864177
  C      -4.134901      6.514287      4.747082
  C      -4.343017      5.854646      3.419554
  N      -5.619875      5.673269      3.050072
  C      -5.846084      5.036709      1.881344
  N      -4.951163      4.545127      1.034284
  C      -3.637391      4.729200      1.378310
  C      -2.625598      4.247856      0.513257
  C      -1.288730      4.435471      0.827435
  C      -0.920778      5.100018      2.016961
  C      -1.890093      5.570676      2.888266
  C      -3.267905      5.399368      2.594573
  C      -6.482232      1.949585      5.686154
  C      -6.437733      0.733116      4.738853
  C      -7.476114      0.748392      3.658705
  N      -7.518558      1.840541      2.890673
  C      -8.445702      1.880545      1.902765
  N      -9.337251      0.955143      1.592063
  C      -9.302090     -0.185971      2.342517
  C     -10.194583     -1.241709      2.031290
  C     -10.158845     -2.418456      2.754172
  C      -9.247739     -2.574793      3.822538
  C      -8.371324     -1.560434      4.151664
  C      -8.368315     -0.343283      3.421594
  H      -2.657305      0.950802      2.985892
  H      -1.393697     -0.130188      3.622071
  H      -3.895253     -1.364113      4.279358
  H      -2.776539     -1.880103      3.011153
  H      -5.355540      1.894401      0.535922
  H      -7.918989     -1.794529     -0.419161
  H      -8.062754     -4.117066      0.492207
  H      -6.450286     -4.874849      2.242345
  H      -4.732474     -3.325021      3.119322
  H      -5.235645      4.963214      5.741929
  H      -4.202242      5.921047      6.855251
  H      -4.931870      7.256637      4.898331
  H      -3.158646      7.013180      4.821863
  H      -6.898913      4.911954      1.603742
  H      -2.934861      3.738134     -0.401638
  H      -0.513535      4.069051      0.149906
  H       0.137134      5.243138      2.251189
  H      -1.590567      6.076351      3.807610
  H      -7.137636      1.723195      6.546051
  H      -6.949110      2.785135      5.135355
  H      -5.444285      0.804336      4.256291
  H      -6.482764     -0.197423      5.316941
  H      -8.444996      2.789228      1.290618
  H     -10.884381     -1.095025      1.197491
  H     -10.825699     -3.243370      2.493611
  H      -9.227851     -3.512094      4.383424
  H      -7.662910     -1.704695      4.968850
86
Coordinates from ORCA-job orca E -6030.400867220161
  N      -2.640927      0.808970      5.033474
  Mo     -3.509528      2.602842      5.153643
  N      -5.161718      2.324880      6.165019
  C      -5.026954      2.428402      7.616774
  C      -3.699479      1.817386      8.042257
  N      -2.602295      2.374673      7.191299
  C      -1.466424      1.421783      7.044979
  C      -1.845040      0.268635      6.120962
  C      -2.112100      3.694552      7.708973
  C      -2.020530      4.671318      6.522865
  N      -3.226796      4.488479      5.737542
  H      -0.914703     -0.196768      5.745821
  H      -2.388847     -0.523365      6.678778
  H      -0.650322      1.984404      6.567221
  H      -1.125333      1.068884      8.037441
  H      -1.911386      5.710087      6.886165
  H      -1.122653      4.432492      5.925771
  H      -2.828199      4.076950      8.449678
  H      -1.137469      3.558958      8.207932
  H      -5.843216      1.897687      8.138725
  H      -5.069690      3.487726      7.948791
  H      -3.742087      0.731387      7.878733
  H      -3.484580      2.003580      9.109814
  C      -2.385840      0.288123      3.687805
  C      -3.281297     -0.898878      3.281408
  C      -4.345658     -0.542351      2.259160
  N      -4.423926      0.713247      1.837217
  C      -5.382945      1.027721      0.921280
  N      -6.258165      0.205118      0.368266
  C      -6.226414     -1.088655      0.814065
  C      -7.191161     -2.006626      0.330026
  C      -7.213442     -3.304688      0.801723
  C      -6.258065     -3.743220      1.749423
  C      -5.298708     -2.871989      2.231480
  C      -5.266422     -1.526694      1.783901
  C      -4.245839      5.507319      5.851362
  C      -4.107548      6.528067      4.677689
  C      -4.351394      5.787061      3.399397
  N      -5.636285      5.648671      3.039883
  C      -5.894535      4.926901      1.924808
  N      -5.027777      4.311469      1.129518
  C      -3.707359      4.448466      1.467682
  C      -2.720147      3.827300      0.662912
  C      -1.375992      3.958188      0.975515
  C      -0.972610      4.706765      2.104122
  C      -1.917377      5.315800      2.916179
  C      -3.302214      5.203037      2.621243
  C      -6.502766      1.967606      5.677859
  C      -6.454113      0.774089      4.707732
  C      -7.523405      0.784177      3.658181
  N      -7.622780      1.888982      2.916390
  C      -8.588770      1.921716      1.962828
  N      -9.466868      0.978226      1.660480
  C      -9.368293     -0.178035      2.382755
  C     -10.237266     -1.254965      2.073727
  C     -10.137890     -2.449680      2.759394
  C      -9.185492     -2.604789      3.793548
  C      -8.332104     -1.568730      4.121493
  C      -8.392491     -0.332917      3.423810
  H      -2.603326      1.095968      2.965392
  H      -1.318497      0.023591      3.564232
  H      -3.790399     -1.287819      4.180527
  H      -2.676412     -1.731785      2.884601
  H      -5.414585      2.079089      0.613265
  H      -7.924249     -1.643690     -0.393477
  H      -7.987014     -3.993715      0.451949
  H      -6.289245     -4.773652      2.112163
  H      -4.573727     -3.213444      2.973740
  H      -5.246745      5.058543      5.750694
  H      -4.191409      6.030019      6.825220
  H      -4.874881      7.309987      4.780575
  H      -3.113594      6.994915      4.722249
  H      -6.951336      4.842380      1.652214
  H      -3.054987      3.254233     -0.204764
  H      -0.621085      3.482043      0.344310
  H       0.090829      4.804766      2.337680
  H      -1.594276      5.883964      3.789798
  H      -7.145424      1.720196      6.541503
  H      -6.980576      2.811606      5.150321
  H      -5.470952      0.869370      4.200484
  H      -6.459230     -0.169290      5.265885
  H      -8.637537      2.840906      1.370410
  H     -10.959505     -1.109855      1.266894
  H     -10.783798     -3.290242      2.493784
  H      -9.115394     -3.556317      4.326531
  H      -7.591904     -1.712172      4.910302
86
Coordinates from ORCA-job orca E -6030.405695560268
  N      -2.608212      0.853806      4.989205
  Mo     -3.523717      2.617601      5.190335
  N      -5.176924      2.321228      6.182615
  C      -5.035223      2.384769      7.637484
  C      -3.707081      1.764980      8.037668
  N      -2.613858      2.352425      7.197720
  C      -1.461322      1.420329      7.026137
  C      -1.811146      0.294803      6.064712
  C      -2.123641      3.662930      7.746298
  C      -2.009983      4.650975      6.578019
  N      -3.212522      4.509098      5.780079
  H      -0.870504     -0.143982      5.682757
  H      -2.343603     -0.523192      6.595184
  H      -0.655438      2.016573      6.573095
  H      -1.119469      1.050620      8.011380
  H      -1.883138      5.683020      6.954661
  H      -1.108040      4.407262      5.988402
  H      -2.843490      4.030335      8.490245
  H      -1.156263      3.503049      8.252267
  H      -5.849245      1.840791      8.150050
  H      -5.076174      3.433953      7.999303
  H      -3.736212      0.683683      7.842304
  H      -3.484186      1.922303      9.108195
  C      -2.355954      0.359444      3.633756
  C      -3.213403     -0.859518      3.239758
  C      -4.332856     -0.582883      2.252774
  N      -4.520098      0.651431      1.815197
  C      -5.538323      0.876470      0.932922
  N      -6.374374     -0.019156      0.436139
  C      -6.228922     -1.294725      0.905733
  C      -7.149358     -2.290792      0.491016
  C      -7.059078     -3.572379      0.993653
  C      -6.030457     -3.920160      1.902264
  C      -5.114110     -2.972645      2.314305
  C      -5.200361     -1.640987      1.836508
  C      -4.198915      5.560213      5.885896
  C      -4.041673      6.569865      4.700124
  C      -4.349674      5.850464      3.423560
  N      -5.644632      5.804069      3.078772
  C      -5.961539      5.110131      1.960959
  N      -5.147123      4.446811      1.151465
  C      -3.818517      4.485089      1.478396
  C      -2.884491      3.796344      0.665257
  C      -1.534049      3.822312      0.971427
  C      -1.068114      4.534001      2.099784
  C      -1.959882      5.209510      2.918297
  C      -3.351189      5.199506      2.631456
  C      -6.522557      1.997665      5.685253
  C      -6.470749      0.851046      4.667252
  C      -7.547898      0.905674      3.629610
  N      -7.658235      2.046133      2.948855
  C      -8.630588      2.123569      2.005982
  N      -9.504391      1.193604      1.656395
  C      -9.390247     -0.000506      2.312731
  C     -10.249142     -1.065997      1.943722
  C     -10.134066     -2.298654      2.553238
  C      -9.175809     -2.506092      3.572617
  C      -8.332860     -1.481503      3.959304
  C      -8.408922     -0.207363      3.337234
  H      -2.602162      1.168459      2.922783
  H      -1.282462      0.130401      3.495171
  H      -3.677520     -1.274465      4.151471
  H      -2.581509     -1.665230      2.830298
  H      -5.660244      1.916985      0.615054
  H      -7.941035     -1.998419     -0.201018
  H      -7.800354     -4.320422      0.704107
  H      -5.972710     -4.939323      2.289761
  H      -4.332987     -3.243289      3.026754
  H      -5.217164      5.146491      5.807978
  H      -4.114208      6.083662      6.856183
  H      -4.766762      7.389712      4.811288
  H      -3.027521      6.990564      4.727592
  H      -7.024263      5.096614      1.703041
  H      -3.265509      3.253784     -0.201829
  H      -0.821437      3.293069      0.334962
  H      -0.000002      4.551466      2.327018
  H      -1.592388      5.748847      3.790947
  H      -7.163328      1.721455      6.541132
  H      -6.993533      2.866775      5.194491
  H      -5.490271      0.971583      4.157032
  H      -6.457271     -0.118008      5.178499
  H      -8.690431      3.073039      1.465629
  H     -10.975436     -0.881036      1.149781
  H     -10.769835     -3.128204      2.236110
  H      -9.092589     -3.486894      4.045434
  H      -7.588014     -1.665607      4.734003
86
Coordinates from ORCA-job orca E -6030.410363115159
  N      -2.597459      0.903670      4.980965
  Mo     -3.545693      2.641806      5.236957
  N      -5.194772      2.335611      6.225174
  C      -5.051820      2.387258      7.679946
  C      -3.720887      1.765685      8.065015
  N      -2.635597      2.364411      7.223507
  C      -1.477709      1.439293      7.043459
  C      -1.813656      0.328759      6.057960
  C      -2.146947      3.673054      7.781381
  C      -2.009182      4.658026      6.614981
  N      -3.203092      4.539326      5.801371
  H      -0.866606     -0.099731      5.680268
  H      -2.347747     -0.500773      6.567913
  H      -0.672513      2.048564      6.607751
  H      -1.141288      1.059219      8.025865
  H      -1.868080      5.687756      6.992083
  H      -1.102548      4.401837      6.036996
  H      -2.875252      4.039829      8.516876
  H      -1.188818      3.503452      8.300861
  H      -5.861991      1.836588      8.191522
  H      -5.094937      3.432738      8.050769
  H      -3.743531      0.687311      7.856114
  H      -3.489971      1.911234      9.135362
  C      -2.334585      0.420904      3.627020
  C      -3.185770     -0.798316      3.220016
  C      -4.301154     -0.515823      2.235717
  N      -4.486134      0.724165      1.814854
  C      -5.496082      0.958207      0.927335
  N      -6.322765      0.068626      0.411398
  C      -6.180780     -1.213996      0.862510
  C      -7.091873     -2.204679      0.418874
  C      -7.003530     -3.493908      0.899533
  C      -5.986750     -3.853827      1.814759
  C      -5.078436     -2.911286      2.253786
  C      -5.162745     -1.572080      1.798036
  C      -4.157688      5.619781      5.866003
  C      -3.996100      6.577683      4.637737
  C      -4.358141      5.831399      3.391204
  N      -5.657103      5.842086      3.062217
  C      -6.025984      5.124854      1.976841
  N      -5.259763      4.391120      1.185686
  C      -3.928503      4.362518      1.499236
  C      -3.046881      3.584798      0.709808
  C      -1.697377      3.537017      1.008017
  C      -1.178419      4.262929      2.102645
  C      -2.017496      5.026040      2.896659
  C      -3.408597      5.091835      2.618360
  C      -6.537276      2.018590      5.719810
  C      -6.463287      0.881063      4.693788
  C      -7.538354      0.921042      3.655675
  N      -7.662255      2.063495      2.979890
  C      -8.628741      2.133471      2.034794
  N      -9.485966      1.193625      1.677368
  C      -9.357351     -0.003376      2.327759
  C     -10.199851     -1.078233      1.951166
  C     -10.071514     -2.311576      2.556566
  C      -9.114245     -2.510529      3.576525
  C      -8.286726     -1.477007      3.969711
  C      -8.378762     -0.202597      3.354376
  H      -2.571189      1.236880      2.920898
  H      -1.259832      0.192940      3.496389
  H      -3.650801     -1.225980      4.124962
  H      -2.551092     -1.597741      2.803580
  H      -5.615094      2.002682      0.623864
  H      -7.874615     -1.902897     -0.277994
  H      -7.737033     -4.239503      0.587768
  H      -5.929889     -4.879570      2.183017
  H      -4.303672     -3.193027      2.967590
  H      -5.187900      5.230121      5.821469
  H      -4.046478      6.180728      6.811695
  H      -4.688869      7.426099      4.732446
  H      -2.967796      6.962287      4.628890
  H      -7.092735      5.156616      1.733299
  H      -3.467482      3.031566     -0.130775
  H      -1.025353      2.937474      0.391285
  H      -0.110170      4.222187      2.322493
  H      -1.611149      5.577232      3.743354
  H      -7.184318      1.732062      6.567413
  H      -7.004538      2.892751      5.235124
  H      -5.485814      1.019785      4.184817
  H      -6.426362     -0.091091      5.199324
  H      -8.699843      3.087382      1.501108
  H     -10.925979     -0.899559      1.156580
  H     -10.695977     -3.147108      2.234654
  H      -9.019344     -3.491376      4.045142
  H      -7.542491     -1.654517      4.746227
86
Coordinates from ORCA-job orca E -6030.414110952621
  N      -2.597843      0.967504      4.920041
  Mo     -3.588624      2.666534      5.255557
  N      -5.214816      2.319900      6.263657
  C      -5.052703      2.341769      7.716444
  C      -3.704610      1.734613      8.061554
  N      -2.650987      2.371496      7.209394
  C      -1.477292      1.472254      6.996494
  C      -1.801966      0.380191      5.983178
  C      -2.183229      3.681870      7.784361
  C      -2.048639      4.679419      6.629178
  N      -3.234956      4.567350      5.802848
  H      -0.850160     -0.025559      5.592407
  H      -2.320499     -0.469133      6.476234
  H      -0.686245      2.107033      6.571949
  H      -1.127166      1.075470      7.966876
  H      -1.910442      5.705352      7.016976
  H      -1.135983      4.433932      6.054769
  H      -2.922253      4.028240      8.518862
  H      -1.227036      3.518111      8.308886
  H      -5.844474      1.766799      8.230153
  H      -5.107486      3.378054      8.109628
  H      -3.709562      0.661658      7.827171
  H      -3.453393      1.860082      9.129804
  C      -2.352774      0.492130      3.564300
  C      -3.185306     -0.747499      3.177203
  C      -4.333783     -0.484283      2.230712
  N      -4.556392      0.758988      1.833882
  C      -5.591806      0.981286      0.976078
  N      -6.409268      0.083394      0.467815
  C      -6.229907     -1.204427      0.892541
  C      -7.124788     -2.205964      0.445497
  C      -6.994543     -3.503094      0.894932
  C      -5.954022     -3.855501      1.783897
  C      -5.059595     -2.900325      2.226017
  C      -5.183071     -1.554758      1.798993
  C      -4.181257      5.652847      5.824460
  C      -4.013554      6.572711      4.572072
  C      -4.341770      5.792469      3.337461
  N      -5.626400      5.789782      2.960701
  C      -5.954022      5.042342      1.882285
  N      -5.156690      4.297458      1.136505
  C      -3.839081      4.277285      1.501306
  C      -2.925793      3.486839      0.762812
  C      -1.592157      3.444274      1.118366
  C      -1.118745      4.188638      2.220474
  C      -1.987617      4.966739      2.963322
  C      -3.365639      5.029873      2.624429
  C      -6.558808      2.005491      5.765556
  C      -6.475034      0.903627      4.701987
  C      -7.571956      0.945447      3.689089
  N      -7.740338      2.108766      3.057576
  C      -8.724401      2.188220      2.135696
  N      -9.563665      1.239297      1.763816
  C      -9.392773      0.023496      2.369680
  C     -10.220480     -1.057333      1.979894
  C     -10.052896     -2.305161      2.546441
  C      -9.066128     -2.514047      3.534011
  C      -8.251260     -1.475772      3.938460
  C      -8.387511     -0.186386      3.367431
  H      -2.614964      1.304655      2.864685
  H      -1.276704      0.281862      3.413145
  H      -3.611213     -1.193419      4.092411
  H      -2.544750     -1.529207      2.736689
  H      -5.743295      2.027193      0.693949
  H      -7.926211     -1.909073     -0.231146
  H      -7.711800     -4.261665      0.577608
  H      -5.863975     -4.887525      2.126423
  H      -4.262447     -3.179056      2.915438
  H      -5.211331      5.260107      5.787771
  H      -4.077949      6.247970      6.749607
  H      -4.711444      7.419146      4.635381
  H      -2.986665      6.961039      4.564664
  H      -7.012575      5.061178      1.599888
  H      -3.309514      2.918052     -0.083829
  H      -0.896110      2.832421      0.542379
  H      -0.060955      4.151395      2.485060
  H      -1.617394      5.537206      3.813373
  H      -7.195562      1.682236      6.607879
  H      -7.039117      2.890712      5.315468
  H      -5.513831      1.083746      4.175934
  H      -6.395868     -0.081881      5.177291
  H      -8.828948      3.160391      1.639698
  H     -10.970506     -0.870440      1.210358
  H     -10.671014     -3.142490      2.218120
  H      -8.939638     -3.505548      3.970648
  H      -7.485512     -1.659439      4.692388
86
Coordinates from ORCA-job orca E -6030.417471743530
  N      -2.587339      1.011798      4.896181
  Mo     -3.601929      2.681986      5.295651
  N      -5.221254      2.309270      6.305602
  C      -5.060377      2.304129      7.758423
  C      -3.704750      1.701240      8.083404
  N      -2.665898      2.360629      7.229675
  C      -1.487551      1.470955      7.001218
  C      -1.806493      0.401704      5.960325
  C      -2.208470      3.668009      7.821821
  C      -2.050611      4.675508      6.678898
  N      -3.222184      4.580363      5.829356
  H      -0.851161      0.000911      5.572763
  H      -2.331909     -0.456012      6.431239
  H      -0.694202      2.116065      6.597224
  H      -1.143110      1.051720      7.963776
  H      -1.911376      5.695545      7.081668
  H      -1.128210      4.433210      6.117414
  H      -2.964720      4.006912      8.541860
  H      -1.263703      3.501000      8.365927
  H      -5.845721      1.712986      8.263640
  H      -5.123052      3.332266      8.170750
  H      -3.704238      0.633258      7.827528
  H      -3.443839      1.807670      9.151402
  C      -2.343502      0.523899      3.548018
  C      -3.172040     -0.726291      3.179958
  C      -4.326620     -0.480099      2.236315
  N      -4.554203      0.759444      1.824845
  C      -5.585455      0.966872      0.959710
  N      -6.394387      0.061444      0.455516
  C      -6.212944     -1.222388      0.894122
  C      -7.096789     -2.230708      0.445433
  C      -6.962769     -3.524598      0.905589
  C      -5.930436     -3.862597      1.808211
  C      -5.044506     -2.899191      2.251848
  C      -5.170142     -1.558127      1.812793
  C      -4.149060      5.681378      5.814747
  C      -3.986568      6.576288      4.546881
  C      -4.346552      5.800571      3.319166
  N      -5.629923      5.836576      2.945875
  C      -5.984353      5.102693      1.866623
  N      -5.209975      4.344653      1.111480
  C      -3.893578      4.280446      1.473480
  C      -3.005387      3.473091      0.722412
  C      -1.674822      3.384978      1.076500
  C      -1.177947      4.098151      2.189214
  C      -2.020829      4.892368      2.943028
  C      -3.397082      5.005415      2.604864
  C      -6.563674      2.006146      5.796641
  C      -6.468971      0.926693      4.710216
  C      -7.563029      0.968014      3.695028
  N      -7.732364      2.135699      3.068270
  C      -8.705156      2.214527      2.136170
  N      -9.535017      1.262459      1.751299
  C      -9.366906      0.045511      2.354550
  C     -10.189151     -1.036119      1.957292
  C     -10.025207     -2.283908      2.526953
  C      -9.045605     -2.492161      3.520732
  C      -8.234211     -1.453655      3.931327
  C      -8.369202     -0.164014      3.361016
  H      -2.602127      1.326304      2.839727
  H      -1.267290      0.308071      3.401878
  H      -3.586118     -1.167243      4.103212
  H      -2.529848     -1.509154      2.743319
  H      -5.735551      2.008702      0.660678
  H      -7.892096     -1.943255     -0.242200
  H      -7.670365     -4.291066      0.585063
  H      -5.837149     -4.891622      2.158591
  H      -4.251166     -3.169041      2.949557
  H      -5.185176      5.301142      5.800444
  H      -4.032649      6.305483      6.719070
  H      -4.668004      7.435129      4.618319
  H      -2.952879      6.945469      4.514296
  H      -7.043788      5.147978      1.591432
  H      -3.405910      2.926999     -0.130915
  H      -0.998584      2.758734      0.492451
  H      -0.121675      4.024200      2.451891
  H      -1.632760      5.443889      3.797020
  H      -7.207708      1.661413      6.625111
  H      -7.040577      2.901805      5.364179
  H      -5.510007      1.126714      4.184766
  H      -6.373302     -0.063857      5.171768
  H      -8.806256      3.188667      1.643823
  H     -10.933932     -0.850319      1.182571
  H     -10.641786     -3.121016      2.195858
  H      -8.921436     -3.483551      3.958265
  H      -7.474295     -1.635799      4.691359
86
Coordinates from ORCA-job orca E -6030.420265670439
  N      -2.569323      1.066522      4.863218
  Mo     -3.614380      2.700306      5.327173
  N      -5.226415      2.290308      6.338261
  C      -5.065404      2.252776      7.791319
  C      -3.698892      1.662848      8.095559
  N      -2.677526      2.352987      7.241637
  C      -1.489674      1.480205      6.993402
  C      -1.799028      0.434927      5.925788
  C      -2.238091      3.658884      7.852832
  C      -2.062187      4.680772      6.725531
  N      -3.218130      4.595079      5.851849
  H      -0.838664      0.043714      5.540001
  H      -2.327390     -0.433681      6.373314
  H      -0.698229      2.140211      6.610149
  H      -1.147065      1.036980      7.945841
  H      -1.932675      5.694506      7.147605
  H      -1.127676      4.451709      6.177849
  H      -3.015161      3.986017      8.555982
  H      -1.305305      3.492881      8.418369
  H      -5.840948      1.638527      8.283831
  H      -5.142505      3.269920      8.228291
  H      -3.688308      0.600462      7.816416
  H      -3.427557      1.749979      9.162637
  C      -2.333328      0.564502      3.519217
  C      -3.157720     -0.695286      3.170375
  C      -4.325022     -0.462969      2.236672
  N      -4.564047      0.771631      1.816648
  C      -5.598522      0.965373      0.951029
  N      -6.403008      0.050499      0.454196
  C      -6.210457     -1.228568      0.903039
  C      -7.084671     -2.247324      0.460344
  C      -6.939104     -3.537480      0.929600
  C      -5.904855     -3.858999      1.836382
  C      -5.026878     -2.884740      2.273557
  C      -5.163219     -1.548289      1.824384
  C      -4.132972      5.706632      5.800688
  C      -3.970393      6.574444      4.516579
  C      -4.343176      5.788267      3.299223
  N      -5.622913      5.846511      2.919255
  C      -5.986633      5.115204      1.840043
  N      -5.219144      4.349987      1.083846
  C      -3.906532      4.261849      1.453705
  C      -3.025865      3.449390      0.697639
  C      -1.699574      3.334331      1.061043
  C      -1.199430      4.022316      2.189137
  C      -2.034648      4.821545      2.946837
  C      -3.405822      4.967629      2.595904
  C      -6.568666      1.996865      5.820525
  C      -6.468434      0.946458      4.707328
  C      -7.568293      0.990176      3.699359
  N      -7.746136      2.163256      3.083561
  C      -8.717126      2.240595      2.148026
  N      -9.539469      1.284332      1.752577
  C      -9.366906      0.065739      2.349416
  C     -10.184921     -1.017817      1.947846
  C     -10.018222     -2.266575      2.515531
  C      -9.038596     -2.475313      3.509705
  C      -8.229251     -1.435782      3.923402
  C      -8.368292     -0.143794      3.356754
  H      -2.597566      1.355333      2.802493
  H      -1.257041      0.348085      3.372797
  H      -3.553572     -1.134567      4.102637
  H      -2.515888     -1.476836      2.730158
  H      -5.756318      2.004327      0.644179
  H      -7.881781     -1.971514     -0.230425
  H      -7.638915     -4.312896      0.612612
  H      -5.802329     -4.884711      2.194667
  H      -4.231058     -3.143094      2.973427
  H      -5.173898      5.337832      5.801823
  H      -4.010302      6.356887      6.686164
  H      -4.645237      7.439087      4.583944
  H      -2.934145      6.936437      4.466846
  H      -7.044882      5.172402      1.564095
  H      -3.428814      2.920720     -0.166104
  H      -1.029308      2.703508      0.474414
  H      -0.146883      3.924725      2.459929
  H      -1.644071      5.357909      3.809611
  H      -7.214131      1.625460      6.636577
  H      -7.048100      2.902572      5.411967
  H      -5.517108      1.171703      4.175724
  H      -6.350802     -0.050719      5.148783
  H      -8.822763      3.217470      1.662731
  H     -10.930238     -0.832707      1.173073
  H     -10.633442     -3.104376      2.182757
  H      -8.912060     -3.467911      3.944652
  H      -7.469456     -1.617208      4.683637
86
Coordinates from ORCA-job orca E -6030.422487874929
  N      -2.547272      1.110123      4.838625
  Mo     -3.623149      2.707594      5.353901
  N      -5.231064      2.257741      6.362526
  C      -5.074342      2.188939      7.815426
  C      -3.696782      1.616953      8.106693
  N      -2.690974      2.337374      7.256698
  C      -1.492806      1.482960      6.993794
  C      -1.790553      0.459487      5.902330
  C      -2.275859      3.642196      7.885582
  C      -2.080596      4.678807      6.775070
  N      -3.215942      4.596143      5.872694
  H      -0.824789      0.075577      5.521957
  H      -2.324180     -0.417378      6.326634
  H      -0.702908      2.156871      6.632560
  H      -1.153784      1.016125      7.936146
  H      -1.970629      5.685938      7.217759
  H      -1.131080      4.468619      6.245750
  H      -3.078157      3.958211      8.565144
  H      -1.358657      3.480678      8.477568
  H      -5.840182      1.549856      8.290710
  H      -5.171025      3.193602      8.276690
  H      -3.673621      0.560144      7.807463
  H      -3.419099      1.688764      9.172856
  C      -2.318480      0.587146      3.501727
  C      -3.142216     -0.679267      3.172721
  C      -4.316073     -0.455165      2.244208
  N      -4.555115      0.775284      1.813047
  C      -5.588440      0.961963      0.944976
  N      -6.393966      0.043091      0.454508
  C      -6.201867     -1.231504      0.916195
  C      -7.074810     -2.254498      0.481429
  C      -6.930947     -3.540117      0.964251
  C      -5.899228     -3.852191      1.877175
  C      -5.021568     -2.873931      2.306071
  C      -5.155848     -1.542107      1.842852
  C      -4.123488      5.713442      5.785769
  C      -3.960261      6.561302      4.490356
  C      -4.334828      5.770655      3.275810
  N      -5.612374      5.835493      2.890586
  C      -5.973741      5.113911      1.803797
  N      -5.200488      4.366577      1.034544
  C      -3.889439      4.275048      1.408340
  C      -3.000733      3.491344      0.631034
  C      -1.675346      3.372036      0.997846
  C      -1.185335      4.022648      2.152288
  C      -2.028619      4.793958      2.930438
  C      -3.396829      4.951298      2.571790
  C      -6.572386      1.975638      5.836163
  C      -6.471106      0.951674      4.699162
  C      -7.580762      0.999361      3.702767
  N      -7.761701      2.174627      3.091585
  C      -8.733277      2.250719      2.155431
  N      -9.553591      1.293104      1.757099
  C      -9.382896      0.075756      2.355287
  C     -10.202723     -1.007687      1.956567
  C     -10.039514     -2.254388      2.529269
  C      -9.061505     -2.462274      3.525541
  C      -8.248470     -1.423909      3.934897
  C      -8.383597     -0.133297      3.362666
  H      -2.586538      1.364433      2.773210
  H      -1.242563      0.367590      3.358576
  H      -3.525559     -1.112961      4.112642
  H      -2.502931     -1.462250      2.731396
  H      -5.745116      1.997813      0.627469
  H      -7.870331     -1.985308     -0.213758
  H      -7.630792     -4.317882      0.653276
  H      -5.797924     -4.873851      2.247301
  H      -4.227856     -3.125396      3.010755
  H      -5.167159      5.352022      5.795429
  H      -4.001108      6.384614      6.655927
  H      -4.636463      7.424982      4.556398
  H      -2.925276      6.926351      4.429294
  H      -7.032383      5.167407      1.529575
  H      -3.396658      2.988403     -0.251223
  H      -0.998578      2.763382      0.395448
  H      -0.134624      3.918197      2.427305
  H      -1.645351      5.306488      3.810911
  H      -7.219721      1.581711      6.640426
  H      -7.053057      2.890726      5.450113
  H      -5.530373      1.199375      4.158705
  H      -6.333630     -0.051419      5.121204
  H      -8.839088      3.227512      1.670489
  H     -10.947286     -0.824118      1.180717
  H     -10.656423     -3.092037      2.199190
  H      -8.937914     -3.453671      3.964019
  H      -7.489176     -1.603819      4.695835
86
Coordinates from ORCA-job orca E -6030.423884615028
  N      -2.509426      1.189285      4.799164
  Mo     -3.624218      2.739268      5.372088
  N      -5.229327      2.241199      6.369298
  C      -5.074449      2.130651      7.821079
  C      -3.685402      1.580736      8.098404
  N      -2.694506      2.339714      7.260681
  C      -1.480823      1.512507      6.977228
  C      -1.759846      0.516862      5.857167
  C      -2.305245      3.639728      7.914995
  C      -2.091059      4.694169      6.825465
  N      -3.207713      4.620620      5.896418
  H      -0.786529      0.149015      5.478789
  H      -2.292243     -0.374275      6.252592
  H      -0.698756      2.208444      6.641595
  H      -1.140624      1.020376      7.906530
  H      -2.000964      5.693352      7.290660
  H      -1.127481      4.503197      6.314448
  H      -3.131223      3.941527      8.572764
  H      -1.404267      3.477358      8.531899
  H      -5.827893      1.460119      8.272407
  H      -5.195569      3.117119      8.315273
  H      -3.643057      0.531761      7.773389
  H      -3.402922      1.633080      9.164328
  C      -2.293808      0.661115      3.460294
  C      -3.107886     -0.615432      3.146927
  C      -4.301953     -0.412342      2.237772
  N      -4.565758      0.808784      1.798638
  C      -5.612442      0.972010      0.940224
  N      -6.411307      0.034916      0.467935
  C      -6.192003     -1.230883      0.940429
  C      -7.051358     -2.274961      0.524760
  C      -6.878438     -3.553377      1.016387
  C      -5.831279     -3.838751      1.922003
  C      -4.967623     -2.840418      2.332144
  C      -5.130471     -1.515425      1.857115
  C      -4.099791      5.750790      5.778988
  C      -3.921706      6.560232      4.462568
  C      -4.332152      5.749524      3.272133
  N      -5.606235      5.862851      2.885269
  C      -5.999887      5.133129      1.814229
  N      -5.257453      4.342836      1.056000
  C      -3.952475      4.200820      1.434995
  C      -3.096029      3.369471      0.670260
  C      -1.779078      3.192862      1.046971
  C      -1.266638      3.829177      2.200189
  C      -2.078320      4.647417      2.965498
  C      -3.433464      4.868387      2.592100
  C      -6.569912      1.970000      5.834122
  C      -6.461315      0.987267      4.663773
  C      -7.584726      1.042912      3.682938
  N      -7.785044      2.226340      3.095222
  C      -8.763868      2.304310      2.164423
  N      -9.573413      1.342240      1.752036
  C      -9.386637      0.118741      2.333078
  C     -10.199100     -0.967983      1.925603
  C     -10.024109     -2.218940      2.484568
  C      -9.039522     -2.430130      3.475053
  C      -8.232142     -1.389562      3.890868
  C      -8.380511     -0.093549      3.332779
  H      -2.579286      1.430832      2.729490
  H      -1.217182      0.451805      3.309622
  H      -3.465981     -1.054309      4.094480
  H      -2.466739     -1.390195      2.693388
  H      -5.789489      2.002187      0.615295
  H      -7.859279     -2.026938     -0.164712
  H      -7.566671     -4.346534      0.717589
  H      -5.706897     -4.855117      2.300663
  H      -4.161801     -3.070784      3.030670
  H      -5.151718      5.414039      5.799584
  H      -3.963952      6.439949      6.633232
  H      -4.575281      7.442786      4.511949
  H      -2.878656      6.898613      4.381966
  H      -7.056980      5.221729      1.542791
  H      -3.511138      2.874976     -0.208640
  H      -1.127260      2.547142      0.455075
  H      -0.224601      3.674799      2.485698
  H      -1.678548      5.148325      3.845896
  H      -7.214032      1.544375      6.625260
  H      -7.058280      2.893964      5.479744
  H      -5.534753      1.272298      4.117615
  H      -6.294747     -0.025953      5.050502
  H      -8.886507      3.287447      1.696239
  H     -10.949677     -0.782214      1.155499
  H     -10.637489     -3.057904      2.149730
  H      -8.906688     -3.425342      3.902931
  H      -7.467863     -1.570810      4.646888
86
Coordinates from ORCA-job orca E -6030.425536576750
  N      -2.480033      1.205897      4.804251
  Mo     -3.623498      2.727589      5.394700
  N      -5.235677      2.202568      6.375168
  C      -5.095498      2.067214      7.826384
  C      -3.700502      1.535076      8.110427
  N      -2.713942      2.314483      7.286712
  C      -1.490149      1.502075      7.005456
  C      -1.753091      0.519481      5.870379
  C      -2.352202      3.613248      7.954150
  C      -2.109434      4.675584      6.878794
  N      -3.197955      4.602649      5.915065
  H      -0.774153      0.151181      5.506595
  H      -2.296844     -0.372990      6.246314
  H      -0.707875      2.207257      6.691077
  H      -1.159014      0.994812      7.929794
  H      -2.045112      5.669696      7.358327
  H      -1.128786      4.500088      6.395898
  H      -3.205451      3.910813      8.578256
  H      -1.474810      3.454906      8.605144
  H      -5.842895      1.374786      8.253881
  H      -5.241493      3.040563      8.339391
  H      -3.642263      0.490344      7.774546
  H      -3.424167      1.580841      9.177902
  C      -2.271018      0.653704      3.474676
  C      -3.097176     -0.618066      3.173187
  C      -4.287667     -0.410557      2.260396
  N      -4.535184      0.808758      1.806802
  C      -5.571636      0.974483      0.937998
  N      -6.377095      0.041454      0.468713
  C      -6.175058     -1.221553      0.955488
  C      -7.040190     -2.261673      0.541112
  C      -6.884050     -3.537018      1.045230
  C      -5.849165     -3.824080      1.964195
  C      -4.980497     -2.830303      2.373646
  C      -5.125302     -1.508272      1.884400
  C      -4.080365      5.738851      5.767326
  C      -3.899015      6.534564      4.444298
  C      -4.313018      5.726789      3.252442
  N      -5.592190      5.830484      2.878953
  C      -5.985183      5.117038      1.797646
  N      -5.234384      4.368919      1.005540
  C      -3.921904      4.246508      1.364520
  C      -3.050449      3.480122      0.551290
  C      -1.723855      3.327776      0.904522
  C      -1.218081      3.919224      2.083374
  C      -2.044833      4.673346      2.897235
  C      -3.407503      4.876760      2.544388
  C      -6.573865      1.949044      5.828162
  C      -6.464462      0.985890      4.641932
  C      -7.602194      1.037950      3.676737
  N      -7.806895      2.217487      3.083516
  C      -8.789831      2.288110      2.156508
  N      -9.599113      1.322643      1.753796
  C      -9.413987      0.105127      2.347878
  C     -10.232120     -0.983297      1.956620
  C     -10.062964     -2.226477      2.533336
  C      -9.078210     -2.428424      3.525700
  C      -8.263590     -1.386930      3.923479
  C      -8.405569     -0.098900      3.346100
  H      -2.547262      1.415178      2.732816
  H      -1.196126      0.430760      3.332501
  H      -3.457057     -1.049399      4.123215
  H      -2.462998     -1.399670      2.721694
  H      -5.737040      2.002990      0.602025
  H      -7.838966     -2.012479     -0.158374
  H      -7.576400     -4.326006      0.745591
  H      -5.738079     -4.837810      2.353430
  H      -4.183938     -3.061631      3.082151
  H      -5.135459      5.411938      5.790986
  H      -3.944059      6.439088      6.612301
  H      -4.555178      7.415265      4.494156
  H      -2.858209      6.877687      4.357118
  H      -7.048262      5.185943      1.544646
  H      -3.461258      3.017047     -0.346466
  H      -1.059371      2.733570      0.274257
  H      -0.169557      3.780057      2.351627
  H      -1.650118      5.144649      3.795931
  H      -7.224943      1.512262      6.607731
  H      -7.056661      2.881524      5.488376
  H      -5.551861      1.292621      4.086421
  H      -6.276783     -0.029854      5.012201
  H      -8.914989      3.267286      1.680879
  H     -10.983754     -0.804478      1.186102
  H     -10.681949     -3.066705      2.212738
  H      -8.950894     -3.417613      3.968522
  H      -7.499260     -1.560501      4.681068
86
Coordinates from ORCA-job orca E -6030.426628927889
  N      -2.444778      1.251750      4.782957
  Mo     -3.621215      2.737641      5.398487
  N      -5.235584      2.175955      6.361263
  C      -5.103282      2.004422      7.809166
  C      -3.700268      1.492897      8.093056
  N      -2.722548      2.302075      7.289361
  C      -1.484024      1.515121      7.000909
  C      -1.727955      0.550884      5.846790
  C      -2.390804      3.594424      7.979563
  C      -2.128571      4.672226      6.925710
  N      -3.193082      4.604679      5.933784
  H      -0.743086      0.191743      5.489438
  H      -2.273319     -0.349197      6.201196
  H      -0.710143      2.237770      6.707244
  H      -1.152175      0.992039      7.915926
  H      -2.089753      5.658505      7.423072
  H      -1.134136      4.516035      6.465593
  H      -3.266752      3.879380      8.577524
  H      -1.534106      3.436776      8.657699
  H      -5.839078      1.283374      8.208751
  H      -5.277830      2.958462      8.348770
  H      -3.620911      0.455480      7.739822
  H      -3.429848      1.526196      9.162232
  C      -2.251463      0.687920      3.456174
  C      -3.077104     -0.587261      3.168069
  C      -4.271222     -0.392319      2.258068
  N      -4.520012      0.820277      1.787044
  C      -5.556442      0.972353      0.916925
  N      -6.360599      0.032349      0.461190
  C      -6.157007     -1.223506      0.964540
  C      -7.020554     -2.270330      0.563735
  C      -6.862992     -3.538374      1.084437
  C      -5.828989     -3.811889      2.008309
  C      -4.962371     -2.811581      2.405212
  C      -5.107927     -1.496553      1.897664
  C      -4.065459      5.747424      5.767586
  C      -3.874228      6.521219      4.435911
  C      -4.301663      5.706867      3.253072
  N      -5.580396      5.822760      2.881076
  C      -5.980088      5.114192      1.799864
  N      -5.233407      4.371740      0.998813
  C      -3.921133      4.239991      1.354703
  C      -3.050954      3.486263      0.529230
  C      -1.726189      3.321490      0.883503
  C      -1.222451      3.883455      2.076728
  C      -2.047546      4.626222      2.902563
  C      -3.405485      4.848563      2.545114
  C      -6.573794      1.943218      5.808277
  C      -6.464068      1.008458      4.600529
  C      -7.619766      1.056019      3.656184
  N      -7.834463      2.231916      3.060551
  C      -8.825123      2.294923      2.141881
  N      -9.631469      1.324160      1.748672
  C      -9.441685      0.111787      2.352271
  C     -10.261191     -0.980494      1.975529
  C     -10.091259     -2.216722      2.566271
  C      -9.104228     -2.407471      3.558449
  C      -8.286298     -1.362813      3.939478
  C      -8.428170     -0.082584      3.346130
  H      -2.531762      1.444486      2.711298
  H      -1.177599      0.462953      3.309863
  H      -3.428824     -1.017336      4.121454
  H      -2.442346     -1.367291      2.714855
  H      -5.724960      1.995494      0.567130
  H      -7.819355     -2.031535     -0.138979
  H      -7.553521     -4.332104      0.794150
  H      -5.717244     -4.819848      2.411269
  H      -4.166711     -3.031920      3.117815
  H      -5.124531      5.433300      5.795202
  H      -3.922819      6.456285      6.603874
  H      -4.519776      7.410331      4.475550
  H      -2.830151      6.851145      4.342225
  H      -7.044387      5.184997      1.552989
  H      -3.461255      3.042442     -0.378068
  H      -1.062227      2.737911      0.243274
  H      -0.177008      3.729504      2.347807
  H      -1.655040      5.075673      3.813188
  H      -7.228194      1.490425      6.575991
  H      -7.052990      2.885391      5.490682
  H      -5.569573      1.346022      4.036090
  H      -6.248771     -0.010444      4.946236
  H      -8.957843      3.271084      1.662390
  H     -11.015766     -0.809688      1.206445
  H     -10.712470     -3.059729      2.258593
  H      -8.977462     -3.390879      4.013429
  H      -7.519863     -1.527616      4.696577
86
Coordinates from ORCA-job orca E -6030.427597957278
  N      -2.392053      1.290901      4.769828
  Mo     -3.605019      2.744265      5.392240
  N      -5.229110      2.147886      6.322364
  C      -5.112691      1.933549      7.765960
  C      -3.704413      1.441993      8.060315
  N      -2.727864      2.282906      7.290782
  C      -1.469504      1.526196      7.003779
  C      -1.684174      0.579683      5.831401
  C      -2.432665      3.565869      8.009549
  C      -2.145031      4.661681      6.983459
  N      -3.179528      4.601856      5.958830
  H      -0.691474      0.232795      5.482781
  H      -2.227944     -0.329876      6.164315
  H      -0.707059      2.269817      6.734044
  H      -1.137927      0.990664      7.911800
  H      -2.135953      5.638967      7.499376
  H      -1.134820      4.525789      6.552293
  H      -3.333820      3.836286      8.576369
  H      -1.602423      3.406167      8.719912
  H      -5.837248      1.181125      8.127646
  H      -5.322231      2.863479      8.335034
  H      -3.599043      0.413447      7.688441
  H      -3.451794      1.459630      9.134306
  C      -2.222683      0.711831      3.445690
  C      -3.050058     -0.566270      3.178677
  C      -4.251776     -0.386539      2.276901
  N      -4.500713      0.816462      1.781831
  C      -5.544802      0.953156      0.918460
  N      -6.355900      0.006217      0.490768
  C      -6.150203     -1.240162      1.016475
  C      -7.016680     -2.294347      0.640392
  C      -6.852693     -3.553836      1.179483
  C      -5.812995     -3.810855      2.102135
  C      -4.945133     -2.802895      2.476783
  C      -5.093603     -1.497354      1.945675
  C      -4.043224      5.752201      5.781241
  C      -3.843518      6.507374      4.442487
  C      -4.293984      5.691536      3.268312
  N      -5.576368      5.819717      2.911095
  C      -5.993583      5.118592      1.831901
  N      -5.259011      4.382687      1.013321
  C      -3.942694      4.242348      1.350949
  C      -3.081865      3.503638      0.502652
  C      -1.753337      3.331120      0.840383
  C      -1.237394      3.866628      2.040113
  C      -2.052628      4.595194      2.888917
  C      -3.412466      4.830296      2.546128
  C      -6.566185      1.940583      5.757503
  C      -6.453499      1.043780      4.522286
  C      -7.628486      1.086972      3.600644
  N      -7.863075      2.262269      3.012934
  C      -8.869167      2.320510      2.110628
  N      -9.671171      1.343194      1.725446
  C      -9.466258      0.132342      2.328437
  C     -10.288651     -0.963536      1.968472
  C     -10.110665     -2.195262      2.566647
  C      -9.109740     -2.378333      3.546846
  C      -8.287004     -1.330572      3.908744
  C      -8.438906     -0.054893      3.308883
  H      -2.509334      1.462871      2.697557
  H      -1.150900      0.482860      3.288463
  H      -3.390386     -0.992170      4.138094
  H      -2.416775     -1.346901      2.723610
  H      -5.714916      1.969355      0.549094
  H      -7.820305     -2.068369     -0.061418
  H      -7.540738     -4.354973      0.903295
  H      -5.697234     -4.812313      2.520329
  H      -4.144134     -3.010288      3.187599
  H      -5.106098      5.450719      5.812726
  H      -3.892491      6.464470      6.612902
  H      -4.473894      7.408164      4.474328
  H      -2.794737      6.819214      4.341284
  H      -7.061600      5.192216      1.601552
  H      -3.501915      3.077542     -0.408896
  H      -1.096122      2.760737      0.181159
  H      -0.190243      3.702635      2.299454
  H      -1.651041      5.025602      3.804977
  H      -7.227127      1.468743      6.508207
  H      -7.039290      2.894386      5.466038
  H      -5.579977      1.421052      3.952938
  H      -6.206518      0.021179      4.835114
  H      -9.019653      3.297662      1.638025
  H     -11.055403     -0.797631      1.210159
  H     -10.739186     -3.039495      2.277056
  H      -8.977852     -3.358028      4.008804
  H      -7.511114     -1.488747      4.657882
86
Coordinates from ORCA-job orca E -6030.428447945499
  N      -2.348339      1.330601      4.750680
  Mo     -3.596574      2.754217      5.372801
  N      -5.227987      2.129343      6.274700
  C      -5.123432      1.876177      7.712251
  C      -3.712314      1.399302      8.014516
  N      -2.736893      2.267204      7.280054
  C      -1.460763      1.539628      6.996842
  C      -1.646054      0.610259      5.807221
  C      -2.473809      3.538398      8.026891
  C      -2.166089      4.651889      7.028066
  N      -3.174034      4.601851      5.976841
  H      -0.646076      0.278177      5.464842
  H      -2.183913     -0.310445      6.119438
  H      -0.711107      2.302976      6.748009
  H      -1.127792      0.995878      7.899174
  H      -2.181410      5.620504      7.558940
  H      -1.143931      4.531820      6.621362
  H      -3.394041      3.794521      8.569250
  H      -1.666362      3.374057      8.762386
  H      -5.836288      1.096793      8.039927
  H      -5.362877      2.782578      8.306807
  H      -3.584786      0.379772      7.625698
  H      -3.478621      1.400449      9.092964
  C      -2.199159      0.746545      3.426049
  C      -3.028637     -0.531420      3.166338
  C      -4.228746     -0.362309      2.261196
  N      -4.472634      0.832935      1.744717
  C      -5.519124      0.959233      0.883159
  N      -6.335309      0.009441      0.475354
  C      -6.132843     -1.229610      1.018971
  C      -7.006087     -2.284895      0.663331
  C      -6.846705     -3.535724      1.223196
  C      -5.806344     -3.782321      2.147435
  C      -4.932614     -2.772657      2.503313
  C      -5.075345     -1.476092      1.950054
  C      -4.034181      5.756343      5.796540
  C      -3.829444      6.490811      4.449494
  C      -4.281406      5.660985      3.285197
  N      -5.565681      5.779385      2.930455
  C      -5.978966      5.074075      1.853608
  N      -5.238736      4.348735      1.030911
  C      -3.920105      4.219733      1.363577
  C      -3.051532      3.499605      0.508167
  C      -1.720523      3.339974      0.843221
  C      -1.210308      3.868401      2.047555
  C      -2.032585      4.580140      2.904157
  C      -3.394824      4.805519      2.562510
  C      -6.566972      1.944194      5.707730
  C      -6.457582      1.069636      4.457210
  C      -7.653191      1.099617      3.561583
  N      -7.899054      2.263353      2.957373
  C      -8.921707      2.305852      2.073509
  N      -9.725502      1.320133      1.716763
  C      -9.512482      0.121865      2.341715
  C     -10.339278     -0.980634      2.015179
  C     -10.157066     -2.197912      2.641225
  C      -9.148188     -2.358265      3.616844
  C      -8.318682     -1.304391      3.943397
  C      -8.473296     -0.044755      3.312614
  H      -2.486929      1.498735      2.680171
  H      -1.129493      0.512608      3.258649
  H      -3.368123     -0.956949      4.125958
  H      -2.393109     -1.311690      2.713509
  H      -5.689101      1.970483      0.500341
  H      -7.811703     -2.066129     -0.038224
  H      -7.539013     -4.338437      0.963586
  H      -5.695901     -4.776845      2.582665
  H      -4.132000     -2.971374      3.216844
  H      -5.098780      5.460830      5.833563
  H      -3.876526      6.472285      6.623038
  H      -4.453603      7.396527      4.463197
  H      -2.778422      6.793217      4.347964
  H      -7.048381      5.134580      1.628046
  H      -3.466600      3.077064     -0.407061
  H      -1.057224      2.785220      0.177091
  H      -0.161793      3.712208      2.305468
  H      -1.635216      5.006927      3.823502
  H      -7.232085      1.463969      6.449168
  H      -7.032574      2.906644      5.432792
  H      -5.604880      1.475274      3.879006
  H      -6.184849      0.047988      4.750942
  H      -9.084249      3.275114      1.589447
  H     -11.113841     -0.831059      1.261726
  H     -10.790251     -3.047159      2.378763
  H      -9.014606     -3.326167      4.102144
  H      -7.535310     -1.445978      4.687795
86
Coordinates from ORCA-job orca E -6030.429160243050
  N      -2.297734      1.368438      4.728534
  Mo     -3.574371      2.768060      5.348959
  N      -5.219706      2.120041      6.211306
  C      -5.135421      1.820412      7.641541
  C      -3.725588      1.347671      7.955083
  N      -2.744691      2.241879      7.264508
  C      -1.453680      1.538852      6.990622
  C      -1.604468      0.633829      5.779140
  C      -2.511185      3.496072      8.046471
  C      -2.175355      4.631501      7.082913
  N      -3.152611      4.600287      6.002766
  H      -0.595716      0.318939      5.446000
  H      -2.136581     -0.299935      6.062635
  H      -0.712345      2.319050      6.770619
  H      -1.127239      0.982180      7.887226
  H      -2.211522      5.588157      7.633387
  H      -1.141171      4.524402      6.703564
  H      -3.450488      3.738847      8.561897
  H      -1.729968      3.318202      8.807167
  H      -5.842872      1.020311      7.929557
  H      -5.398720      2.702233      8.262180
  H      -3.581680      0.339124      7.543822
  H      -3.515218      1.322672      9.038237
  C      -2.169424      0.773868      3.405833
  C      -2.998669     -0.508444      3.166413
  C      -4.200330     -0.357790      2.260295
  N      -4.437780      0.823263      1.709707
  C      -5.490578      0.932890      0.853166
  N      -6.317265     -0.021638      0.479168
  C      -6.117998     -1.247319      1.053911
  C      -6.998378     -2.306675      0.730312
  C      -6.840879     -3.543904      1.320796
  C      -5.797574     -3.770906      2.246472
  C      -4.917414     -2.756364      2.572415
  C      -5.055807     -1.474471      1.985254
  C      -4.013488      5.757521      5.827687
  C      -3.818887      6.476958      4.474194
  C      -4.283825      5.637297      3.321823
  N      -5.572963      5.748638      2.982031
  C      -5.993388      5.045150      1.907075
  N      -5.255919      4.332456      1.070246
  C      -3.932849      4.211284      1.386689
  C      -3.066239      3.511662      0.512717
  C      -1.729564      3.362494      0.831023
  C      -1.211857      3.878876      2.037131
  C      -2.031997      4.570673      2.912476
  C      -3.399798      4.789430      2.586578
  C      -6.557947      1.965784      5.631861
  C      -6.450185      1.119021      4.361694
  C      -7.664058      1.134490      3.490789
  N      -7.925354      2.287373      2.873109
  C      -8.968275      2.313227      2.011863
  N      -9.773677      1.318284      1.684863
  C      -9.546072      0.131989      2.326607
  C     -10.376784     -0.977722      2.036500
  C     -10.184459     -2.180620      2.687156
  C      -9.160487     -2.319243      3.650266
  C      -8.324907     -1.258957      3.939216
  C      -8.489833     -0.013844      3.282554
  H      -2.463957      1.520759      2.657660
  H      -1.102092      0.536753      3.226288
  H      -3.334136     -0.923645      4.131832
  H      -2.361365     -1.292933      2.722824
  H      -5.657782      1.934853      0.445498
  H      -7.806873     -2.102114      0.027699
  H      -7.536083     -4.351301      1.084375
  H      -5.689665     -4.754610      2.706418
  H      -4.114021     -2.940480      3.286813
  H      -5.078767      5.465656      5.878505
  H      -3.844235      6.477442      6.648149
  H      -4.436983      7.387050      4.482053
  H      -2.766648      6.770687      4.360589
  H      -7.065441      5.097871      1.694153
  H      -3.486164      3.096515     -0.403741
  H      -1.067906      2.824529      0.149582
  H      -0.159352      3.728907      2.282319
  H      -1.628659      4.990132      3.832747
  H      -7.234147      1.476488      6.356866
  H      -7.009537      2.940105      5.375891
  H      -5.618726      1.555433      3.776374
  H      -6.151440      0.098688      4.633677
  H      -9.147453      3.275276      1.519642
  H     -11.164565     -0.844402      1.293716
  H     -10.823698     -3.034387      2.455535
  H      -9.020266     -3.275776      4.155971
  H      -7.529690     -1.384092      4.673938
86
Coordinates from ORCA-job orca E -6030.429982971228
  N      -2.252793      1.401443      4.702594
  Mo     -3.545220      2.790113      5.317335
  N      -5.209001      2.131123      6.136738
  C      -5.149991      1.785955      7.558772
  C      -3.746557      1.303200      7.884706
  N      -2.752904      2.215399      7.240842
  C      -1.453468      1.525596      6.980302
  C      -1.572288      0.648200      5.746494
  C      -2.540264      3.447954      8.061408
  C      -2.175114      4.606321      7.137006
  N      -3.121960      4.601642      6.030757
  H      -0.555658      0.347758      5.423830
  H      -2.101174     -0.296929      5.997768
  H      -0.713450      2.315466      6.791690
  H      -1.140762      0.953449      7.871824
  H      -2.225185      5.549279      7.709070
  H      -1.131246      4.506909      6.782687
  H      -3.494149      3.680217      8.554457
  H      -1.783202      3.248098      8.841098
  H      -5.860183      0.975292      7.807979
  H      -5.427084      2.647090      8.201717
  H      -3.595971      0.305363      7.450230
  H      -3.561222      1.247270      8.971549
  C      -2.140067      0.800116      3.380489
  C      -2.966507     -0.488387      3.159835
  C      -4.167834     -0.358249      2.249954
  N      -4.398093      0.806247      1.663244
  C      -5.457665      0.898971      0.812509
  N      -6.295996     -0.059045      0.474236
  C      -6.099192     -1.269980      1.080901
  C      -6.986695     -2.332729      0.790910
  C      -6.830830     -3.555072      1.412818
  C      -5.784010     -3.761368      2.339068
  C      -4.897554     -2.742354      2.633800
  C      -5.032094     -1.476503      2.012099
  C      -3.990566      5.757194      5.870626
  C      -3.821618      6.462167      4.509004
  C      -4.297673      5.607122      3.372005
  N      -5.591133      5.709376      3.043803
  C      -6.014469      5.010096      1.967388
  N      -5.276736      4.310665      1.118419
  C      -3.950425      4.198218      1.423198
  C      -3.083052      3.521902      0.531729
  C      -1.740916      3.386683      0.834757
  C      -1.218047      3.892593      2.042909
  C      -2.038966      4.561460      2.935968
  C      -3.412733      4.769186      2.625168
  C      -6.545009      2.010066      5.541925
  C      -6.441931      1.177568      4.261014
  C      -7.672462      1.173803      3.414134
  N      -7.947727      2.310126      2.772742
  C      -9.011464      2.313322      1.935763
  N      -9.820222      1.308372      1.648529
  C      -9.577901      0.139661      2.315447
  C     -10.411505     -0.978859      2.070328
  C     -10.207284     -2.162014      2.752829
  C      -9.168276     -2.271889      3.703400
  C      -8.328151     -1.203628      3.947371
  C      -8.504232      0.021538      3.256237
  H      -2.442645      1.541485      2.630201
  H      -1.074501      0.562527      3.189747
  H      -3.301267     -0.890224      4.130952
  H      -2.325696     -1.278332      2.730688
  H      -5.622828      1.891085      0.380699
  H      -7.798329     -2.143012      0.087594
  H      -7.529502     -4.366430      1.201183
  H      -5.677996     -4.733108      2.824496
  H      -4.091089     -2.911452      3.348539
  H      -5.054458      5.464067      5.944902
  H      -3.805314      6.482887      6.682493
  H      -4.439648      7.372282      4.514449
  H      -2.770898      6.753822      4.376152
  H      -7.088200      5.054473      1.763534
  H      -3.505432      3.114094     -0.386934
  H      -1.079141      2.867617      0.138757
  H      -0.161282      3.753177      2.275942
  H      -1.630944      4.976393      3.856362
  H      -7.236507      1.522415      6.253020
  H      -6.975979      2.995945      5.295154
  H      -5.628455      1.632162      3.665825
  H      -6.124379      0.160456      4.523509
  H      -9.205807      3.263517      1.426725
  H     -11.212455     -0.867556      1.337951
  H     -10.850892     -3.021732      2.557610
  H      -9.020159     -3.212844      4.235644
  H      -7.521210     -1.306934      4.672792
86
Coordinates from ORCA-job orca E -6030.431634037615
  N      -2.227717      1.428464      4.662933
  Mo     -3.500221      2.839741      5.271067
  N      -5.191394      2.191707      6.043784
  C      -5.165067      1.804024      7.457092
  C      -3.776930      1.288015      7.798206
  N      -2.757241      2.202353      7.201573
  C      -1.462040      1.501263      6.954299
  C      -1.570290      0.649935      5.702742
  C      -2.548200      3.406725      8.064782
  C      -2.154515      4.588067      7.183319
  N      -3.075451      4.618643      6.058583
  H      -0.551912      0.344886      5.389692
  H      -2.111723     -0.293885      5.928222
  H      -0.706385      2.283535      6.798517
  H      -1.175952      0.906003      7.839539
  H      -2.210340      5.514287      7.781597
  H      -1.104775      4.491779      6.847232
  H      -3.510103      3.633856      8.543899
  H      -1.809884      3.174012      8.852782
  H      -5.894132      1.000093      7.668430
  H      -5.440929      2.651750      8.118074
  H      -3.634668      0.300225      7.338523
  H      -3.615209      1.196729      8.886319
  C      -2.117833      0.828235      3.339957
  C      -2.938229     -0.467799      3.133364
  C      -4.144345     -0.358801      2.228456
  N      -4.381730      0.792813      1.620655
  C      -5.452052      0.868711      0.782836
  N      -6.292634     -0.095996      0.471596
  C      -6.084859     -1.296101      1.095797
  C      -6.975303     -2.364598      0.836498
  C      -6.812676     -3.574282      1.479961
  C      -5.753309     -3.763488      2.395801
  C      -4.863420     -2.739227      2.659748
  C      -5.007219     -1.484194      2.017983
  C      -3.967791      5.758219      5.927845
  C      -3.851451      6.439094      4.551655
  C      -4.330214      5.545722      3.442967
  N      -5.627724      5.628592      3.114504
  C      -6.040466      4.917961      2.042804
  N      -5.291910      4.229703      1.192549
  C      -3.963727      4.137650      1.496448
  C      -3.083191      3.490167      0.596845
  C      -1.735392      3.385941      0.891883
  C      -1.219603      3.892252      2.101060
  C      -2.054476      4.531714      3.005659
  C      -3.434385      4.713168      2.700863
  C      -6.520974      2.099503      5.430015
  C      -6.434852      1.256585      4.153763
  C      -7.687568      1.231667      3.340471
  N      -7.987027      2.346950      2.676223
  C      -9.072331      2.320159      1.867533
  N      -9.880201      1.302622      1.628121
  C      -9.612147      0.154194      2.320573
  C     -10.438094     -0.979614      2.123310
  C     -10.203169     -2.142565      2.829777
  C      -9.142777     -2.215303      3.760636
  C      -8.311092     -1.131733      3.958118
  C      -8.515648      0.071124      3.237243
  H      -2.429268      1.565187      2.589821
  H      -1.052161      0.595245      3.143798
  H      -3.269589     -0.858953      4.109955
  H      -2.294041     -1.260115      2.714261
  H      -5.624440      1.852425      0.335460
  H      -7.796321     -2.187729      0.140857
  H      -7.516279     -4.387728      1.294477
  H      -5.640856     -4.725445      2.898723
  H      -4.048765     -2.895059      3.368076
  H      -5.025234      5.451493      6.038743
  H      -3.766031      6.492825      6.727906
  H      -4.487526      7.336336      4.552637
  H      -2.810444      6.748404      4.385803
  H      -7.114291      4.945756      1.838486
  H      -3.498891      3.082211     -0.324511
  H      -1.064192      2.891387      0.187045
  H      -0.158238      3.779474      2.326970
  H      -1.649632      4.959470      3.921337
  H      -7.226607      1.626636      6.137159
  H      -6.929628      3.093994      5.180125
  H      -5.637072      1.703496      3.536207
  H      -6.111420      0.242533      4.422464
  H      -9.287027      3.255302      1.338865
  H     -11.255625     -0.896982      1.405769
  H     -10.837795     -3.015746      2.668698
  H      -8.971059     -3.140310      4.313200
  H      -7.485567     -1.206001      4.666340
86
Coordinates from ORCA-job orca E -6030.431688145660
  N      -2.231339      1.427494      4.661511
  Mo     -3.498768      2.843944      5.268162
  N      -5.190553      2.196437      6.039788
  C      -5.165233      1.808686      7.453211
  C      -3.777862      1.290806      7.794802
  N      -2.757197      2.204865      7.199307
  C      -1.462596      1.502726      6.952229
  C      -1.571773      0.650674      5.701175
  C      -2.547743      3.408103      8.064027
  C      -2.155080      4.590618      7.183516
  N      -3.076614      4.621346      6.059580
  H      -0.553730      0.345727      5.387021
  H      -2.112623     -0.293058      5.928271
  H      -0.706179      2.284286      6.796555
  H      -1.177216      0.907080      7.837415
  H      -2.210600      5.516191      7.782791
  H      -1.105715      4.495043      6.846228
  H      -3.509265      3.634384      8.544271
  H      -1.808498      3.174657      8.850838
  H      -5.895764      1.006217      7.664649
  H      -5.439553      2.657214      8.113710
  H      -3.636745      0.303363      7.334106
  H      -3.616542      1.198217      8.882793
  C      -2.119700      0.827585      3.338711
  C      -2.933071     -0.473262      3.134870
  C      -4.143993     -0.371166      2.235864
  N      -4.396616      0.781584      1.636765
  C      -5.470455      0.850761      0.802906
  N      -6.300551     -0.121701      0.487147
  C      -6.075836     -1.323876      1.101462
  C      -6.948483     -2.404157      0.830272
  C      -6.763505     -3.619159      1.457562
  C      -5.701761     -3.800556      2.372198
  C      -4.829814     -2.764320      2.648423
  C      -4.993718     -1.505241      2.019609
  C      -3.969920      5.760069      5.929837
  C      -3.849978      6.444099      4.555951
  C      -4.331633      5.552877      3.447008
  N      -5.628834      5.641845      3.118238
  C      -6.044861      4.932487      2.047328
  N      -5.300127      4.237427      1.199127
  C      -3.972567      4.138593      1.503512
  C      -3.096150      3.483110      0.605854
  C      -1.748453      3.373438      0.899904
  C      -1.228805      3.882419      2.106118
  C      -2.059792      4.529273      3.009309
  C      -3.439383      4.715517      2.705756
  C      -6.519463      2.105784      5.425175
  C      -6.433514      1.263909      4.147886
  C      -7.685195      1.243692      3.332675
  N      -7.981652      2.361435      2.671531
  C      -9.070338      2.341628      1.867186
  N      -9.886357      1.329880      1.631737
  C      -9.622082      0.179257      2.321740
  C     -10.462016     -0.945876      2.134326
  C     -10.234621     -2.109140      2.842407
  C      -9.164979     -2.192478      3.761829
  C      -8.320088     -1.117475      3.949933
  C      -8.519897      0.087398      3.230812
  H      -2.436381      1.562225      2.588541
  H      -1.053169      0.599878      3.141296
  H      -3.257816     -0.866848      4.112641
  H      -2.285794     -1.261261      2.712495
  H      -5.655492      1.835343      0.362831
  H      -7.771068     -2.233949      0.134904
  H      -7.449371     -4.444152      1.257941
  H      -5.571396     -4.766850      2.862157
  H      -4.011157     -2.915184      3.353059
  H      -5.027508      5.452136      6.035971
  H      -3.771566      6.492454      6.732877
  H      -4.483255      7.343277      4.558227
  H      -2.807957      6.750329      4.390775
  H      -7.118069      4.967003      1.841883
  H      -3.514854      3.073704     -0.313467
  H      -1.080516      2.872750      0.196419
  H      -0.167744      3.765893      2.331134
  H      -1.651710      4.958927      3.922558
  H      -7.225476      1.632230      6.131416
  H      -6.927904      3.100664      5.176674
  H      -5.632776      1.708119      3.532046
  H      -6.114722      0.248528      4.416546
  H      -9.282271      3.278611      1.340938
  H     -11.286262     -0.855068      1.425617
  H     -10.883802     -2.973663      2.693108
  H      -8.999107     -3.117752      4.315591
  H      -7.490350     -1.198664      4.652297
86
Coordinates from ORCA-job orca E -6030.431773015252
  N      -2.219174      1.437880      4.654132
  Mo     -3.493996      2.845820      5.268887
  N      -5.187508      2.186150      6.029380
  C      -5.167149      1.788418      7.440719
  C      -3.781066      1.271805      7.783662
  N      -2.761684      2.193882      7.198478
  C      -1.464332      1.498365      6.952505
  C      -1.563304      0.655791      5.693613
  C      -2.561126      3.391127      8.074581
  C      -2.163732      4.581418      7.204789
  N      -3.076161      4.617610      6.073002
  H      -0.542186      0.356767      5.383466
  H      -2.101655     -0.292378      5.909937
  H      -0.709794      2.284077      6.807699
  H      -1.182081      0.896774      7.834860
  H      -2.226517      5.502576      7.810250
  H      -1.111284      4.491315      6.874967
  H      -3.527589      3.612182      8.547598
  H      -1.828703      3.152384      8.866542
  H      -5.895961      0.982141      7.643426
  H      -5.446559      2.631663      8.105713
  H      -3.636368      0.287956      7.316344
  H      -3.623106      1.171660      8.871586
  C      -2.100947      0.834380      3.332343
  C      -2.915537     -0.466918      3.132447
  C      -4.125878     -0.368759      2.231476
  N      -4.376005      0.779018      1.623794
  C      -5.454200      0.847594      0.794248
  N      -6.292721     -0.123470      0.492598
  C      -6.069526     -1.321357      1.116091
  C      -6.948513     -2.400478      0.859295
  C      -6.763828     -3.611683      1.494292
  C      -5.699218     -3.788847      2.407018
  C      -4.822903     -2.753060      2.671302
  C      -4.983497     -1.499590      2.030452
  C      -3.970460      5.756210      5.936456
  C      -3.845944      6.436832      4.562959
  C      -4.334385      5.545346      3.457439
  N      -5.634397      5.636610      3.136511
  C      -6.055860      4.934434      2.063447
  N      -5.315263      4.243352      1.206861
  C      -3.985700      4.144145      1.502046
  C      -3.113443      3.501155      0.591574
  C      -1.761448      3.397118      0.872330
  C      -1.233614      3.896924      2.078347
  C      -2.061328      4.529521      2.996495
  C      -3.445009      4.713314      2.705728
  C      -6.517136      2.102739      5.413626
  C      -6.428325      1.261775      4.136219
  C      -7.674975      1.241014      3.312383
  N      -7.957518      2.350572      2.632460
  C      -9.044753      2.329172      1.824487
  N      -9.870557      1.322157      1.601040
  C      -9.619685      0.179488      2.308581
  C     -10.472395     -0.938803      2.136316
  C     -10.259443     -2.094024      2.861508
  C      -9.190152     -2.177504      3.781699
  C      -8.333394     -1.109307      3.956183
  C      -8.520039      0.089432      3.221685
  H      -2.413059      1.565182      2.576531
  H      -1.033705      0.603889      3.141514
  H      -3.241552     -0.854932      4.112031
  H      -2.269346     -1.259003      2.715579
  H      -5.637350      1.830982      0.349849
  H      -7.773911     -2.232978      0.166005
  H      -7.450884     -4.437550      1.300947
  H      -5.569780     -4.751750      2.904568
  H      -4.001961     -2.900732      3.374341
  H      -5.029143      5.448407      6.036622
  H      -3.778269      6.488855      6.741197
  H      -4.473713      7.340126      4.563282
  H      -2.802061      6.736264      4.394625
  H      -7.130218      4.967814      1.865272
  H      -3.537945      3.098384     -0.328374
  H      -1.097041      2.907010      0.157689
  H      -0.169704      3.784602      2.292988
  H      -1.646540      4.955004      3.909103
  H      -7.224214      1.627575      6.117533
  H      -6.924689      3.098279      5.166995
  H      -5.621994      1.702251      3.524889
  H      -6.114282      0.246121      4.408087
  H      -9.244732      3.259771      1.282266
  H     -11.295685     -0.848559      1.425926
  H     -10.921247     -2.951782      2.726903
  H      -9.035291     -3.097231      4.348327
  H      -7.505540     -1.190520      4.660829
86
Coordinates from ORCA-job orca E -6030.431811750166
  N      -2.223201      1.441168      4.636868
  Mo     -3.494183      2.851989      5.256374
  N      -5.186197      2.182658      6.014377
  C      -5.164047      1.783195      7.425545
  C      -3.777840      1.268119      7.767281
  N      -2.761471      2.194907      7.185061
  C      -1.462794      1.503467      6.935994
  C      -1.563386      0.661735      5.676716
  C      -2.564899      3.388092      8.068108
  C      -2.176274      4.585130      7.204166
  N      -3.088259      4.619772      6.072846
  H      -0.542509      0.364571      5.364208
  H      -2.099080     -0.287249      5.895469
  H      -0.709601      2.290767      6.792882
  H      -1.178943      0.899953      7.816595
  H      -2.245875      5.502975      7.813977
  H      -1.123483      4.504399      6.873485
  H      -3.531662      3.601155      8.543943
  H      -1.829878      3.148167      8.857075
  H      -5.891825      0.975795      7.627224
  H      -5.444694      2.625509      8.091148
  H      -3.631107      0.286256      7.296564
  H      -3.618280      1.164944      8.854572
  C      -2.097479      0.836159      3.316407
  C      -2.914140     -0.463591      3.115883
  C      -4.124660     -0.365284      2.215836
  N      -4.372329      0.779465      1.602320
  C      -5.452912      0.847941      0.775626
  N      -6.295459     -0.122115      0.481815
  C      -6.074134     -1.317307      1.111050
  C      -6.958234     -2.395093      0.864366
  C      -6.774993     -3.603329      1.505153
  C      -5.707976     -3.778874      2.415566
  C      -4.827670     -2.744544      2.670570
  C      -4.986364     -1.494487      2.022845
  C      -3.991662      5.750693      5.937250
  C      -3.855919      6.437566      4.569106
  C      -4.325819      5.544334      3.456929
  N      -5.621828      5.632780      3.115534
  C      -6.022175      4.933226      2.033919
  N      -5.265140      4.248427      1.185902
  C      -3.940279      4.152771      1.501605
  C      -3.050324      3.520162      0.601818
  C      -1.701383      3.423182      0.902196
  C      -1.194937      3.917783      2.118451
  C      -2.041160      4.539029      3.028905
  C      -3.421354      4.717960      2.717393
  C      -6.518905      2.098017      5.405295
  C      -6.439127      1.251068      4.130980
  C      -7.690771      1.227933      3.313829
  N      -7.975550      2.332746      2.628810
  C      -9.069735      2.310211      1.830021
  N      -9.903030      1.306605      1.623134
  C      -9.648794      0.167055      2.334661
  C     -10.508519     -0.947960      2.177309
  C     -10.289053     -2.102814      2.900521
  C      -9.204802     -2.189610      3.803021
  C      -8.343349     -1.123304      3.964972
  C      -8.538112      0.076304      3.233865
  H      -2.404420      1.565724      2.557805
  H      -1.029767      0.602866      3.132251
  H      -3.242306     -0.849343      4.095567
  H      -2.269537     -1.257945      2.700949
  H      -5.631957      1.829286      0.325099
  H      -7.785582     -2.228789      0.173110
  H      -7.463229     -4.429119      1.316350
  H      -5.580143     -4.739037      2.918611
  H      -4.005752     -2.890210      3.372783
  H      -5.048776      5.432374      6.021601
  H      -3.816911      6.477359      6.751530
  H      -4.487843      7.337939      4.563582
  H      -2.811879      6.742355      4.412527
  H      -7.092562      4.965458      1.816376
  H      -3.458329      3.120608     -0.326860
  H      -1.023393      2.942041      0.194292
  H      -0.133764      3.811456      2.348651
  H      -1.641600      4.964449      3.948309
  H      -7.219388      1.622842      6.115629
  H      -6.930925      3.091967      5.160038
  H      -5.633648      1.684270      3.514084
  H      -6.127635      0.235466      4.406107
  H      -9.269325      3.237146      1.281576
  H     -11.341308     -0.855836      1.478423
  H     -10.957637     -2.957243      2.779078
  H      -9.043388     -3.109974      4.366685
  H      -7.504328     -1.207327      4.655909
86
Coordinates from ORCA-job orca E -6030.431809602490
  N      -2.216937      1.447303      4.627120
  Mo     -3.482855      2.862037      5.251077
  N      -5.171714      2.184245      6.010396
  C      -5.147113      1.781343      7.420652
  C      -3.758387      1.270923      7.761122
  N      -2.746437      2.202597      7.178962
  C      -1.447079      1.514672      6.925722
  C      -1.553570      0.671504      5.668131
  C      -2.552795      3.394088      8.065139
  C      -2.175001      4.597331      7.205100
  N      -3.089006      4.625409      6.076630
  H      -0.534029      0.373457      5.352456
  H      -2.088442     -0.276295      5.892038
  H      -0.694537      2.302169      6.781195
  H      -1.159901      0.909629      7.804199
  H      -2.253068      5.512141      7.818382
  H      -1.122448      4.527905      6.871939
  H      -3.519505      3.600441      8.543647
  H      -1.814469      3.155965      8.851076
  H      -5.872585      0.971585      7.620489
  H      -5.430780      2.621529      8.087714
  H      -3.609016      0.290637      7.288201
  H      -3.596189      1.166241      8.847653
  C      -2.088158      0.836573      3.309921
  C      -2.902602     -0.466054      3.116073
  C      -4.118949     -0.372511      2.224065
  N      -4.374338      0.772160      1.612742
  C      -5.458030      0.836828      0.790976
  N      -6.295618     -0.136637      0.497474
  C      -6.066542     -1.332071      1.122956
  C      -6.947628     -2.412465      0.877653
  C      -6.759514     -3.620137      1.517355
  C      -5.687943     -3.793897      2.422585
  C      -4.809221     -2.757510      2.674746
  C      -4.975332     -1.506368      2.030896
  C      -4.007903      5.742986      5.944130
  C      -3.892424      6.420599      4.570205
  C      -4.359065      5.508207      3.471235
  N      -5.660876      5.569921      3.142500
  C      -6.059561      4.849927      2.074841
  N      -5.298894      4.171437      1.224889
  C      -3.969472      4.102203      1.527448
  C      -3.077199      3.477854      0.624931
  C      -1.724066      3.405496      0.913949
  C      -1.215504      3.916591      2.121500
  C      -2.063842      4.531556      3.034857
  C      -3.449112      4.686684      2.733813
  C      -6.505311      2.105598      5.405228
  C      -6.430231      1.261660      4.128761
  C      -7.679346      1.254835      3.308071
  N      -7.947663      2.363108      2.623326
  C      -9.035025      2.354104      1.816034
  N      -9.877994      1.360570      1.603412
  C      -9.640724      0.216850      2.315182
  C     -10.508540     -0.890244      2.147546
  C     -10.302065     -2.050414      2.866155
  C      -9.225086     -2.149131      3.776004
  C      -8.357253     -1.090397      3.948632
  C      -8.537236      0.112802      3.220872
  H      -2.396096      1.561323      2.547652
  H      -1.019929      0.604252      3.128642
  H      -3.223744     -0.851063      4.098261
  H      -2.258632     -1.259098      2.697950
  H      -5.642014      1.817209      0.341027
  H      -7.778671     -2.247345      0.190895
  H      -7.447849     -4.446475      1.332040
  H      -5.556155     -4.753574      2.925067
  H      -3.984967     -2.901161      3.374372
  H      -5.059695      5.409762      6.036145
  H      -3.838937      6.474425      6.755365
  H      -4.536813      7.311859      4.561642
  H      -2.854434      6.738120      4.400996
  H      -7.133099      4.858320      1.868510
  H      -3.486747      3.064054     -0.296500
  H      -1.044667      2.930521      0.203464
  H      -0.151010      3.829612      2.343404
  H      -1.662329      4.972925      3.945606
  H      -7.205843      1.630398      6.115577
  H      -6.915024      3.101636      5.164487
  H      -5.619058      1.687875      3.516381
  H      -6.130690      0.241371      4.401236
  H      -9.218470      3.284135      1.266582
  H     -11.334562     -0.788926      1.442292
  H     -10.974447     -2.900045      2.734942
  H      -9.073108     -3.073805      4.334815
  H      -7.521776     -1.184514      4.642545
86
Coordinates from ORCA-job orca E -6030.431856801405
  N      -2.201968      1.442371      4.638977
  Mo     -3.471660      2.856888      5.256522
  N      -5.165021      2.182264      6.007881
  C      -5.148037      1.780978      7.418681
  C      -3.761209      1.270192      7.766741
  N      -2.744897      2.199659      7.188133
  C      -1.444001      1.511577      6.940898
  C      -1.543540      0.667546      5.683683
  C      -2.553423      3.392296      8.073391
  C      -2.168762      4.593062      7.213497
  N      -3.078039      4.622071      6.081130
  H      -0.522452      0.369217      5.373092
  H      -2.079282     -0.280392      5.905646
  H      -0.692009      2.299967      6.797852
  H      -1.159115      0.908823      7.821770
  H      -2.247448      5.509255      7.824672
  H      -1.114587      4.520254      6.885641
  H      -3.521923      3.601031      8.547482
  H      -1.819406      3.153346      8.863278
  H      -5.874403      0.971010      7.615061
  H      -5.435658      2.621449      8.083882
  H      -3.609810      0.288438      7.297391
  H      -3.605314      1.167959      8.854555
  C      -2.074640      0.826688      3.323720
  C      -2.895094     -0.472130      3.129671
  C      -4.112156     -0.369077      2.239631
  N      -4.361858      0.780698      1.635595
  C      -5.445383      0.855944      0.814292
  N      -6.288718     -0.110867      0.515851
  C      -6.066188     -1.311237      1.134277
  C      -6.955348     -2.383747      0.884460
  C      -6.777962     -3.594589      1.521206
  C      -5.705721     -3.781052      2.423201
  C      -4.817375     -2.753069      2.677712
  C      -4.975100     -1.497354      2.040438
  C      -3.993827      5.743103      5.947310
  C      -3.884963      6.416765      4.569969
  C      -4.370829      5.512597      3.472201
  N      -5.672461      5.596466      3.148293
  C      -6.085275      4.894979      2.073011
  N      -5.336537      4.215878      1.212930
  C      -4.007688      4.123280      1.511174
  C      -3.126275      3.498233      0.597910
  C      -1.774493      3.400118      0.883941
  C      -1.255868      3.887869      2.097464
  C      -2.092203      4.506773      3.018492
  C      -3.475512      4.686203      2.722626
  C      -6.495615      2.102046      5.395337
  C      -6.415849      1.250014      4.124346
  C      -7.660299      1.240443      3.297499
  N      -7.919900      2.344087      2.601995
  C      -9.000601      2.332280      1.786106
  N      -9.843063      1.338013      1.572152
  C      -9.614920      0.199396      2.295614
  C     -10.479551     -0.909920      2.125032
  C     -10.282884     -2.063759      2.857121
  C      -9.223099     -2.151597      3.787902
  C      -8.357261     -1.091472      3.962556
  C      -8.523277      0.102355      3.216542
  H      -2.377425      1.551638      2.559010
  H      -1.007324      0.589047      3.144186
  H      -3.216060     -0.858610      4.111482
  H      -2.255303     -1.266854      2.707963
  H      -5.627272      1.841332      0.374686
  H      -7.787198     -2.208361      0.201105
  H      -7.478420     -4.411864      1.339882
  H      -5.582129     -4.743483      2.922809
  H      -3.993063     -2.906544      3.375361
  H      -5.046245      5.415255      6.049918
  H      -3.815072      6.477754      6.753484
  H      -4.519560      7.315138      4.565878
  H      -2.844891      6.723226      4.392663
  H      -7.160034      4.916779      1.872461
  H      -3.543257      3.103328     -0.328536
  H      -1.103798      2.923767      0.165942
  H      -0.192536      3.780755      2.316848
  H      -1.682095      4.930690      3.933854
  H      -7.202368      1.634610      6.104690
  H      -6.899735      3.098046      5.144902
  H      -5.601710      1.673054      3.512755
  H      -6.117745      0.231075      4.404075
  H      -9.175042      3.259179      1.227887
  H     -11.293986     -0.816283      1.405184
  H     -10.948440     -2.917693      2.718724
  H      -9.079784     -3.070718      4.358272
  H      -7.532645     -1.178518      4.670478
86
Coordinates from ORCA-job orca E -6030.431900224566
  N      -2.210537      1.435930      4.637969
  Mo     -3.474896      2.856361      5.254469
  N      -5.164007      2.182026      6.015322
  C      -5.139992      1.783881      7.426812
  C      -3.751610      1.275014      7.770475
  N      -2.738634      2.204440      7.186261
  C      -1.438191      1.517495      6.934384
  C      -1.543863      0.667669      5.681811
  C      -2.544284      3.398317      8.068836
  C      -2.168505      4.598773      7.204442
  N      -3.085103      4.623185      6.077764
  H      -0.524393      0.369414      5.365956
  H      -2.076820     -0.280084      5.911602
  H      -0.688760      2.306854      6.783326
  H      -1.146806      0.918977      7.816020
  H      -2.245682      5.516036      7.814088
  H      -1.116316      4.527698      6.869939
  H      -3.509645      3.605265      8.550183
  H      -1.803701      3.162145      8.853441
  H      -5.865030      0.973992      7.628241
  H      -5.425027      2.625705      8.091344
  H      -3.601055      0.292314      7.302950
  H      -3.591840      1.175568      8.857945
  C      -2.082392      0.819526      3.322882
  C      -2.898875     -0.481685      3.129985
  C      -4.112961     -0.385861      2.234657
  N      -4.362537      0.759001      1.621570
  C      -5.441587      0.825497      0.793358
  N      -6.281355     -0.145478      0.497874
  C      -6.059795     -1.340224      1.127203
  C      -6.943763     -2.417566      0.879307
  C      -6.764397     -3.624285      1.523314
  C      -5.697084     -3.800815      2.433169
  C      -4.814628     -2.767690      2.686869
  C      -4.972520     -1.517160      2.039684
  C      -4.004494      5.742152      5.948888
  C      -3.897262      6.419999      4.573228
  C      -4.375738      5.514410      3.473598
  N      -5.677579      5.590632      3.148690
  C      -6.085283      4.887555      2.072490
  N      -5.331992      4.211729      1.213876
  C      -4.003106      4.125643      1.514006
  C      -3.118056      3.502577      0.603026
  C      -1.765762      3.412233      0.889849
  C      -1.250101      3.906889      2.101739
  C      -2.090365      4.522966      3.021380
  C      -3.474662      4.693602      2.724816
  C      -6.496702      2.098030      5.408833
  C      -6.419742      1.247641      4.136970
  C      -7.663707      1.246885      3.309559
  N      -7.922348      2.359997      2.629338
  C      -9.004436      2.361851      1.815596
  N      -9.849791      1.372661      1.589982
  C      -9.622393      0.223739      2.297131
  C     -10.492410     -0.879613      2.115918
  C     -10.299019     -2.042810      2.833748
  C      -9.235556     -2.147414      3.758630
  C      -8.364506     -1.093183      3.943653
  C      -8.529073      0.111391      3.214605
  H      -2.386538      1.542776      2.556823
  H      -1.014451      0.583898      3.144516
  H      -3.221724     -0.866017      4.112065
  H      -2.255319     -1.275626      2.712754
  H      -5.623612      1.807171      0.345602
  H      -7.771031     -2.250344      0.188413
  H      -7.458502     -4.446481      1.340332
  H      -5.571521     -4.760234      2.937928
  H      -3.992869     -2.914083      3.388983
  H      -5.055870      5.410948      6.050970
  H      -3.826951      6.474750      6.757178
  H      -4.537049      7.314687      4.569024
  H      -2.858511      6.732670      4.398873
  H      -7.159674      4.903844      1.870099
  H      -3.532567      3.103345     -0.322782
  H      -1.092286      2.937936      0.173190
  H      -0.186140      3.807190      2.321326
  H      -1.682077      4.954227      3.934119
  H      -7.199776      1.629995      6.121337
  H      -6.903560      3.093114      5.159219
  H      -5.604020      1.670868      3.527439
  H      -6.125105      0.226923      4.413056
  H      -9.177914      3.297379      1.271953
  H     -11.309850     -0.772957      1.401352
  H     -10.970718     -2.890903      2.689404
  H      -9.095456     -3.073571      4.318254
  H      -7.539129     -1.191943      4.648970
86
Coordinates from ORCA-job orca E -6030.431929937118
  N      -2.212195      1.443516      4.627919
  Mo     -3.475995      2.862646      5.250819
  N      -5.160594      2.180044      6.014374
  C      -5.131561      1.779324      7.425117
  C      -3.741040      1.274585      7.764354
  N      -2.733486      2.209793      7.180068
  C      -1.431282      1.528850      6.922429
  C      -1.538153      0.678752      5.669973
  C      -2.541306      3.401676      8.066460
  C      -2.175952      4.607099      7.203813
  N      -3.095640      4.628474      6.079672
  H      -0.518576      0.385089      5.350214
  H      -2.065802     -0.271604      5.901704
  H      -0.686322      2.321939      6.768522
  H      -1.133403      0.931590      7.802788
  H      -2.256338      5.522835      7.815279
  H      -1.124360      4.542402      6.865980
  H      -3.505083      3.601340      8.553947
  H      -1.795278      3.166137      8.846041
  H      -5.853686      0.966973      7.626885
  H      -5.417500      2.619195      8.091719
  H      -3.587701      0.293565      7.294291
  H      -3.578379      1.173239      8.851201
  C      -2.079899      0.829344      3.312660
  C      -2.890142     -0.475499      3.120316
  C      -4.107567     -0.384427      2.229191
  N      -4.363715      0.758852      1.616444
  C      -5.446371      0.820876      0.792353
  N      -6.283025     -0.153878      0.499918
  C      -6.054502     -1.347157      1.129552
  C      -6.933995     -2.429026      0.884558
  C      -6.745661     -3.635278      1.526849
  C      -5.675472     -3.806021      2.434533
  C      -4.798160     -2.768191      2.686145
  C      -4.963756     -1.518902      2.038607
  C      -4.020568      5.742566      5.948803
  C      -3.911889      6.415677      4.570817
  C      -4.381232      5.502980      3.472455
  N      -5.680992      5.577222      3.137753
  C      -6.080017      4.870522      2.060964
  N      -5.319843      4.193683      1.209082
  C      -3.993602      4.107691      1.520067
  C      -3.101557      3.483061      0.617262
  C      -1.750733      3.395433      0.913184
  C      -1.243871      3.893934      2.126714
  C      -2.091807      4.509923      3.040301
  C      -3.474430      4.679095      2.733615
  C      -6.495604      2.094377      5.413173
  C      -6.426680      1.239361      4.143638
  C      -7.672262      1.247961      3.318368
  N      -7.926808      2.366659      2.646244
  C      -9.010325      2.380322      1.834669
  N      -9.862340      1.397991      1.604961
  C      -9.639280      0.243058      2.303655
  C     -10.517781     -0.852926      2.118819
  C     -10.329239     -2.022392      2.827418
  C      -9.260403     -2.142120      3.744383
  C      -8.381354     -1.095104      3.933122
  C      -8.543022      0.117016      3.216008
  H      -2.387438      1.551193      2.546798
  H      -1.010737      0.598760      3.134982
  H      -3.207892     -0.862818      4.102887
  H      -2.243972     -1.265664      2.700002
  H      -5.631960      1.800987      0.342431
  H      -7.763186     -2.266521      0.194833
  H      -7.433514     -4.462358      1.342710
  H      -5.542740     -4.765140      2.937979
  H      -3.973413     -2.910457      3.385565
  H      -5.070687      5.406952      6.049482
  H      -3.847377      6.477080      6.756294
  H      -4.555020      7.307832      4.559033
  H      -2.873579      6.731786      4.399624
  H      -7.152159      4.888626      1.847897
  H      -3.509130      3.081399     -0.310589
  H      -1.071885      2.920733      0.201888
  H      -0.181082      3.797734      2.353253
  H      -1.688705      4.949572      3.951235
  H      -7.195479      1.629764      6.130938
  H      -6.903133      3.088811      5.162027
  H      -5.608779      1.655672      3.532199
  H      -6.139103      0.216819      4.420592
  H      -9.178883      3.321062      1.298452
  H     -11.338760     -0.735032      1.410113
  H     -11.009567     -2.863555      2.682662
  H      -9.124102     -3.073295      4.296540
  H      -7.553072     -1.204723      4.633402
86
Coordinates from ORCA-job orca E -6030.431955896518
  N      -2.208294      1.439814      4.629094
  Mo     -3.471116      2.861429      5.249783
  N      -5.156703      2.181044      6.012438
  C      -5.129175      1.782046      7.423682
  C      -3.739369      1.276635      7.764799
  N      -2.730442      2.210193      7.180324
  C      -1.428662      1.528194      6.923665
  C      -1.535645      0.676055      5.672726
  C      -2.537096      3.402611      8.065847
  C      -2.172149      4.607371      7.202109
  N      -3.092634      4.628241      6.078704
  H      -0.516166      0.380960      5.353989
  H      -2.064236     -0.273585      5.905510
  H      -0.683878      2.321069      6.767589
  H      -1.130289      0.933131      7.805375
  H      -2.252067      5.523722      7.812715
  H      -1.120689      4.542073      6.863823
  H      -3.500138      3.602507      8.554677
  H      -1.790310      3.166969      8.844676
  H      -5.851961      0.970304      7.625633
  H      -5.415301      2.622833      8.089114
  H      -3.586071      0.294712      7.296652
  H      -3.578171      1.176867      8.852066
  C      -2.075868      0.823788      3.314869
  C      -2.888912     -0.479296      3.122840
  C      -4.107116     -0.384755      2.233066
  N      -4.360477      0.759606      1.621093
  C      -5.443116      0.824846      0.797175
  N      -6.282225     -0.147587      0.504317
  C      -6.056865     -1.341805      1.133406
  C      -6.940204     -2.420608      0.889003
  C      -6.756383     -3.627043      1.532269
  C      -5.685987     -3.801474      2.438997
  C      -4.804522     -2.766835      2.689513
  C      -4.966471     -1.516889      2.042303
  C      -4.019362      5.741404      5.951233
  C      -3.917788      6.414549      4.572805
  C      -4.386765      5.501714      3.474450
  N      -5.687467      5.571834      3.142933
  C      -6.086602      4.865040      2.066205
  N      -5.325997      4.192199      1.211593
  C      -3.998805      4.110114      1.519579
  C      -3.106688      3.488933      0.614504
  C      -1.755006      3.404735      0.907796
  C      -1.247219      3.903572      2.120744
  C      -2.095267      4.516119      3.036764
  C      -3.478972      4.681680      2.732774
  C      -6.491396      2.094841      5.410111
  C      -6.424801      1.229766      4.147059
  C      -7.668449      1.240463      3.318739
  N      -7.917438      2.358980      2.643905
  C      -8.997391      2.374489      1.827717
  N      -9.850130      1.393503      1.594661
  C      -9.632864      0.239039      2.295961
  C     -10.511208     -0.856293      2.106491
  C     -10.328469     -2.025282      2.817530
  C      -9.266730     -2.144717      3.742648
  C      -8.387298     -1.098713      3.935454
  C      -8.542020      0.112087      3.214741
  H      -2.380704      1.545462      2.547806
  H      -1.007017      0.590598      3.138551
  H      -3.205912     -0.867245      4.105390
  H      -2.244672     -1.270151      2.700705
  H      -5.626402      1.805760      0.347923
  H      -7.769673     -2.255040      0.200303
  H      -7.448866     -4.450905      1.350745
  H      -5.556836     -4.760768      2.943132
  H      -3.979912     -2.911856      3.388590
  H      -5.068443      5.404414      6.057648
  H      -3.842804      6.476642      6.757326
  H      -4.563821      7.304617      4.562584
  H      -2.880822      6.733981      4.399198
  H      -7.159297      4.879961      1.855315
  H      -3.514786      3.086924     -0.313006
  H      -1.076237      2.932601      0.194657
  H      -0.183691      3.810303      2.345229
  H      -1.691172      4.957691      3.946432
  H      -7.193639      1.638580      6.130861
  H      -6.894853      3.088749      5.150552
  H      -5.603604      1.638106      3.534497
  H      -6.142766      0.207582      4.431204
  H      -9.160835      3.315342      1.289998
  H     -11.327122     -0.738591      1.391873
  H     -11.007454     -2.866676      2.667749
  H      -9.135210     -3.075388      4.296867
  H      -7.563500     -1.208535      4.641027
86
Coordinates from ORCA-job orca E -6030.432009558892
  N      -2.200737      1.436551      4.627797
  Mo     -3.460286      2.863500      5.247948
  N      -5.146485      2.185474      6.010250
  C      -5.120013      1.786271      7.421541
  C      -3.730818      1.280286      7.764027
  N      -2.721295      2.213203      7.179804
  C      -1.420067      1.531219      6.921962
  C      -1.528934      0.675364      5.674079
  C      -2.526459      3.405315      8.065696
  C      -2.165365      4.610963      7.201425
  N      -3.088231      4.631037      6.080054
  H      -0.509812      0.378182      5.356097
  H      -2.058337     -0.273313      5.909345
  H      -0.677222      2.324807      6.759719
  H      -1.117499      0.940634      7.805340
  H      -2.245131      5.527558      7.811674
  H      -1.114371      4.546419      6.861300
  H      -3.487612      3.603161      8.559099
  H      -1.776575      3.169201      8.841375
  H      -5.843166      0.974653      7.622661
  H      -5.406597      2.627053      8.086851
  H      -3.577011      0.297603      7.297717
  H      -3.571311      1.181847      8.851739
  C      -2.065848      0.816806      3.315802
  C      -2.880941     -0.484943      3.123281
  C      -4.102508     -0.385501      2.238356
  N      -4.353248      0.760799      1.628556
  C      -5.437414      0.831056      0.806970
  N      -6.281134     -0.137643      0.515457
  C      -6.059565     -1.333287      1.143459
  C      -6.950619     -2.406530      0.903273
  C      -6.773661     -3.612724      1.549014
  C      -5.700419     -3.793369      2.451136
  C      -4.810486     -2.764545      2.696397
  C      -4.967369     -1.513829      2.049342
  C      -4.017461      5.742991      5.957570
  C      -3.929441      6.412714      4.577345
  C      -4.401952      5.500099      3.480212
  N      -5.703365      5.571594      3.152014
  C      -6.105055      4.869674      2.073024
  N      -5.346351      4.200807      1.213634
  C      -4.018615      4.116357      1.518916
  C      -3.128340      3.499115      0.609571
  C      -1.776092      3.411505      0.900767
  C      -1.266238      3.903261      2.115345
  C      -2.112678      4.512375      3.036010
  C      -3.496485      4.681995      2.734060
  C      -6.481274      2.099449      5.407553
  C      -6.424148      1.201964      4.166421
  C      -7.660116      1.220650      3.326587
  N      -7.889558      2.339577      2.644995
  C      -8.956898      2.362772      1.812812
  N      -9.812650      1.387356      1.567058
  C      -9.615395      0.233031      2.274340
  C     -10.495002     -0.858458      2.068875
  C     -10.331841     -2.027541      2.784756
  C      -9.291285     -2.150019      3.733081
  C      -8.409852     -1.108535      3.941044
  C      -8.542338      0.100566      3.213334
  H      -2.365960      1.537158      2.545714
  H      -0.996934      0.580487      3.143644
  H      -3.192579     -0.877754      4.105545
  H      -2.238899     -1.273932      2.693966
  H      -5.619108      1.813545      0.360378
  H      -7.782425     -2.235718      0.218592
  H      -7.475502     -4.430456      1.375124
  H      -5.576753     -4.752479      2.957187
  H      -3.984528     -2.914065      3.393058
  H      -5.064705      5.404788      6.077125
  H      -3.832222      6.481657      6.758586
  H      -4.578136      7.300872      4.569392
  H      -2.894178      6.734856      4.397215
  H      -7.178378      4.885698      1.864176
  H      -3.537799      3.102294     -0.319645
  H      -1.099020      2.941979      0.184171
  H      -0.202549      3.807568      2.338416
  H      -1.705414      4.953690      3.944555
  H      -7.190137      1.670906      6.138618
  H      -6.871258      3.091338      5.121743
  H      -5.591661      1.582557      3.551455
  H      -6.162397      0.181149      4.474333
  H      -9.103182      3.304757      1.271863
  H     -11.295325     -0.738575      1.337080
  H     -11.009040     -2.867536      2.619615
  H      -9.175779     -3.080423      4.291437
  H      -7.600045     -1.221580      4.662188
86
Coordinates from ORCA-job orca E -6030.432065517886
  N      -2.193845      1.433436      4.624529
  Mo     -3.449136      2.867073      5.243921
  N      -5.135514      2.190366      6.005426
  C      -5.109927      1.790180      7.416613
  C      -3.721248      1.284081      7.760334
  N      -2.711959      2.217834      7.177287
  C      -1.410691      1.537214      6.918125
  C      -1.521204      0.676691      5.673895
  C      -2.517117      3.409177      8.064593
  C      -2.163006      4.617130      7.200327
  N      -3.088646      4.635041      6.081339
  H      -0.502202      0.378543      5.356361
  H      -2.049969     -0.271489      5.912688
  H      -0.670588      2.332070      6.749019
  H      -1.103160      0.951744      7.803270
  H      -2.244119      5.533413      7.810835
  H      -1.112557      4.555670      6.857796
  H      -3.476200      3.602590      8.563691
  H      -1.762871      3.173363      8.836030
  H      -5.833473      0.978713      7.616738
  H      -5.396794      2.630958      8.081839
  H      -3.566256      0.301302      7.294786
  H      -3.563316      1.186005      8.848329
  C      -2.052213      0.811627      3.314741
  C      -2.864699     -0.491074      3.120133
  C      -4.093502     -0.388859      2.245599
  N      -4.349632      0.759948      1.642634
  C      -5.438771      0.832248      0.827647
  N      -6.282397     -0.136705      0.536459
  C      -6.055735     -1.334620      1.158566
  C      -6.946303     -2.408418      0.918730
  C      -6.763833     -3.616995      1.558631
  C      -5.685784     -3.799341      2.454666
  C      -4.796183     -2.770097      2.699193
  C      -4.958526     -1.517102      2.057925
  C      -4.021280      5.744554      5.961993
  C      -3.942057      6.411522      4.580688
  C      -4.415792      5.498503      3.484115
  N      -5.717303      5.572262      3.156354
  C      -6.119593      4.874357      2.075207
  N      -5.361943      4.207770      1.213214
  C      -4.034373      4.119948      1.518704
  C      -3.144795      3.505746      0.607204
  C      -1.791884      3.416413      0.897475
  C      -1.281531      3.902616      2.113295
  C      -2.128112      4.507453      3.038090
  C      -3.511776      4.680644      2.736339
  C      -6.470828      2.107545      5.403441
  C      -6.431361      1.167689      4.192546
  C      -7.658208      1.200014      3.339204
  N      -7.863958      2.322597      2.655718
  C      -8.919694      2.361470      1.809627
  N      -9.784840      1.397869      1.550965
  C      -9.611957      0.240413      2.259071
  C     -10.502991     -0.839094      2.039965
  C     -10.364850     -2.011484      2.755559
  C      -9.338176     -2.149987      3.716733
  C      -8.445783     -1.120578      3.938342
  C      -8.553356      0.091937      3.212247
  H      -2.349464      1.530026      2.541927
  H      -0.982286      0.575716      3.147912
  H      -3.165623     -0.893683      4.101636
  H      -2.223211     -1.273743      2.678296
  H      -5.624072      1.816107      0.385478
  H      -7.781787     -2.236330      0.238836
  H      -7.464622     -4.435580      1.384509
  H      -5.557937     -4.760287      2.956214
  H      -3.966203     -2.921080      3.390758
  H      -5.066643      5.403587      6.089673
  H      -3.831719      6.485670      6.759759
  H      -4.593144      7.297921      4.573055
  H      -2.908065      6.736210      4.396676
  H      -7.192629      4.894942      1.864686
  H      -3.554521      3.112923     -0.323625
  H      -1.115513      2.949592      0.178416
  H      -0.217768      3.806281      2.335768
  H      -1.718409      4.951146      3.944462
  H      -7.187488      1.717438      6.148125
  H      -6.841684      3.096260      5.084331
  H      -5.583512      1.506570      3.574347
  H      -6.200892      0.149374      4.532259
  H      -9.045715      3.306740      1.269265
  H     -11.292296     -0.707494      1.298261
  H     -11.051378     -2.841845      2.580296
  H      -9.242277     -3.082974      4.274526
  H      -7.646216     -1.246020      4.668756
86
Coordinates from ORCA-job orca E -6030.432139148500
  N      -2.200916      1.439236      4.627203
  Mo     -3.461523      2.864588      5.247674
  N      -5.149349      2.186272      6.006881
  C      -5.124801      1.784352      7.417524
  C      -3.736311      1.276935      7.760786
  N      -2.725678      2.210301      7.179491
  C      -1.424383      1.527972      6.923043
  C      -1.531050      0.675273      5.672764
  C      -2.532225      3.400856      8.067615
  C      -2.166199      4.606919      7.205997
  N      -3.085646      4.630282      6.081832
  H      -0.511433      0.378674      5.355790
  H      -2.061011     -0.273905      5.904706
  H      -0.680264      2.321185      6.764878
  H      -1.124776      0.934736      7.805635
  H      -2.246025      5.522767      7.817338
  H      -1.114412      4.540984      6.868723
  H      -3.495070      3.599723      8.557264
  H      -1.785888      3.162670      8.846079
  H      -5.848406      0.972533      7.616078
  H      -5.412059      2.623772      8.084231
  H      -3.582646      0.295027      7.292776
  H      -3.578146      1.176236      8.848499
  C      -2.069648      0.818879      3.315058
  C      -2.886503     -0.482181      3.124280
  C      -4.104687     -0.383918      2.234574
  N      -4.351185      0.760215      1.619149
  C      -5.433285      0.829516      0.794817
  N      -6.278557     -0.138482      0.505224
  C      -6.060800     -1.332165      1.138371
  C      -6.953309     -2.404666      0.900151
  C      -6.780233     -3.608697      1.550994
  C      -5.709513     -3.787887      2.456358
  C      -4.818280     -2.759801      2.699836
  C      -4.971162     -1.511312      2.047568
  C      -4.013735      5.743193      5.958819
  C      -3.923318      6.412190      4.578718
  C      -4.395767      5.499426      3.481650
  N      -5.697063      5.570903      3.152708
  C      -6.098167      4.869157      2.073436
  N      -5.338844      4.200758      1.214069
  C      -4.011141      4.117176      1.519505
  C      -3.120134      3.501958      0.609405
  C      -1.767777      3.415715      0.900330
  C      -1.258336      3.906809      2.115394
  C      -2.105372      4.514199      3.036572
  C      -3.489508      4.682218      2.735152
  C      -6.483571      2.100649      5.402479
  C      -6.422098      1.215251      4.152890
  C      -7.662919      1.226394      3.320016
  N      -7.903121      2.343084      2.638483
  C      -8.975816      2.358872      1.812906
  N      -9.826879      1.377933      1.573009
  C      -9.618844      0.225908      2.280826
  C     -10.493139     -0.871063      2.081951
  C     -10.319500     -2.037695      2.799242
  C      -9.273620     -2.152179      3.742712
  C      -8.397001     -1.105302      3.944024
  C      -8.539900      0.101353      3.214158
  H      -2.370753      1.539408      2.545617
  H      -1.001329      0.581564      3.140532
  H      -3.203056     -0.870381      4.106778
  H      -2.244346     -1.274196      2.700729
  H      -5.611756      1.810548      0.343752
  H      -7.783093     -2.234923      0.212774
  H      -7.483343     -4.425653      1.378715
  H      -5.588826     -4.745268      2.966373
  H      -3.994283     -2.908228      3.399038
  H      -5.061578      5.406270      6.077152
  H      -3.828646      6.481714      6.760019
  H      -4.570614      7.301352      4.569811
  H      -2.887368      6.732578      4.399354
  H      -7.171285      4.885121      1.864086
  H      -3.529168      3.105712     -0.320210
  H      -1.090202      2.947710      0.183221
  H      -0.194550      3.811874      2.338277
  H      -1.698978      4.953376      3.946507
  H      -7.190527      1.661391      6.128969
  H      -6.878397      3.093535      5.126602
  H      -5.596877      1.609704      3.537013
  H      -6.147821      0.194855      4.451188
  H      -9.131410      3.299435      1.272201
  H     -11.297958     -0.757243      1.354137
  H     -10.992555     -2.881992      2.639105
  H      -9.150178     -3.080657      4.302567
  H      -7.583048     -1.212036      4.661445
86
Coordinates from ORCA-job orca E -6030.432193617060
  N      -2.210101      1.444657      4.629673
  Mo     -3.474541      2.862711      5.251695
  N      -5.163723      2.183239      6.009206
  C      -5.139804      1.780392      7.419509
  C      -3.751523      1.271211      7.761992
  N      -2.739333      2.203553      7.181658
  C      -1.438434      1.518855      6.927200
  C      -1.542475      0.673723      5.671235
  C      -2.546090      3.393409      8.070266
  C      -2.168407      4.597220      7.210876
  N      -3.082365      4.625886      6.082271
  H      -0.522597      0.378234      5.354099
  H      -2.073750     -0.276124      5.897140
  H      -0.690021      2.309885      6.779495
  H      -1.146593      0.917842      7.807036
  H      -2.246303      5.512830      7.822847
  H      -1.115604      4.526395      6.878099
  H      -3.512127      3.598178      8.551140
  H      -1.807218      3.152736      8.855149
  H      -5.863810      0.968681      7.617193
  H      -5.426820      2.618929      8.087366
  H      -3.599776      0.289945      7.291827
  H      -3.592638      1.168225      8.849370
  C      -2.090048      0.825559      3.315295
  C      -2.911434     -0.473813      3.128782
  C      -4.118296     -0.380720      2.223255
  N      -4.356584      0.758613      1.596170
  C      -5.431537      0.823737      0.762430
  N      -6.276852     -0.144412      0.473462
  C      -6.066142     -1.333996      1.116440
  C      -6.958502     -2.406652      0.878430
  C      -6.792692     -3.606443      1.538773
  C      -5.729377     -3.781298      2.453607
  C      -4.838668     -2.752888      2.697508
  C      -4.984187     -1.508631      2.035579
  C      -4.006233      5.741933      5.956282
  C      -3.905520      6.412451      4.577087
  C      -4.376772      5.498563      3.480675
  N      -5.678206      5.566626      3.151477
  C      -6.078633      4.859403      2.075418
  N      -5.318044      4.187821      1.219339
  C      -3.989881      4.109855      1.523517
  C      -3.097922      3.492691      0.614981
  C      -1.745767      3.411144      0.905213
  C      -1.236298      3.909763      2.118032
  C      -2.083248      4.520723      3.035349
  C      -3.468323      4.681776      2.735616
  C      -6.496869      2.094520      5.402565
  C      -6.413833      1.270406      4.113819
  C      -7.667280      1.258591      3.300732
  N      -7.942524      2.368265      2.621430
  C      -9.030921      2.359663      1.816286
  N      -9.866382      1.361033      1.594992
  C      -9.622624      0.215495      2.302342
  C     -10.478756     -0.899147      2.123762
  C     -10.268965     -2.058983      2.842426
  C      -9.204444     -2.148281      3.767626
  C      -8.345054     -1.083665      3.948637
  C      -8.524200      0.116165      3.215477
  H      -2.395357      1.548263      2.549411
  H      -1.023531      0.586737      3.132495
  H      -3.244576     -0.846425      4.111960
  H      -2.268661     -1.275389      2.724984
  H      -5.604542      1.801938      0.303280
  H      -7.782590     -2.240193      0.183489
  H      -7.496270     -4.423050      1.366941
  H      -5.614185     -4.735378      2.970965
  H      -4.020689     -2.897810      3.404436
  H      -5.056304      5.408806      6.065762
  H      -3.825450      6.477787      6.760905
  H      -4.549493      7.304013      4.566410
  H      -2.867912      6.728964      4.401785
  H      -7.152043      4.869450      1.868343
  H      -3.506937      3.091091     -0.312271
  H      -1.067410      2.941200      0.190161
  H      -0.172163      3.817598      2.340316
  H      -1.679450      4.957411      3.947525
  H      -7.191808      1.603378      6.107272
  H      -6.917707      3.089144      5.173717
  H      -5.614282      1.723026      3.504035
  H      -6.093988      0.251128      4.367105
  H      -9.216284      3.294690      1.275492
  H     -11.298567     -0.804046      1.410173
  H     -10.927615     -2.917266      2.697637
  H      -9.052856     -3.071501      4.329208
  H      -7.517149     -1.170688      4.652708
86
Coordinates from ORCA-job orca E -6030.432235941125
  N      -2.200300      1.441573      4.625429
  Mo     -3.460355      2.867426      5.246300
  N      -5.149570      2.189601      6.003173
  C      -5.126669      1.784806      7.413103
  C      -3.738909      1.275815      7.756865
  N      -2.727204      2.209525      7.178186
  C      -1.426056      1.526836      6.922384
  C      -1.531845      0.676001      5.670800
  C      -2.534433      3.398524      8.068472
  C      -2.165988      4.605564      7.209306
  N      -3.083545      4.631284      6.083701
  H      -0.512024      0.379332      5.354495
  H      -2.062409     -0.273247      5.900915
  H      -0.681053      2.319662      6.766426
  H      -1.128122      0.931947      7.804425
  H      -2.246114      5.520503      7.821962
  H      -1.113750      4.539381      6.873551
  H      -3.498127      3.597460      8.556401
  H      -1.789895      3.158629      8.848125
  H      -5.850944      0.973029      7.609276
  H      -5.414170      2.623088      8.081120
  H      -3.585562      0.294642      7.287216
  H      -3.581865      1.172974      8.844535
  C      -2.069512      0.821014      3.313274
  C      -2.885614     -0.480631      3.122506
  C      -4.104102     -0.383667      2.233111
  N      -4.351495      0.759697      1.616656
  C      -5.434014      0.827609      0.792779
  N      -6.278917     -0.141156      0.504484
  C      -6.059944     -1.334216      1.138422
  C      -6.951504     -2.407763      0.901171
  C      -6.776934     -3.611286      1.552587
  C      -5.705868     -3.788799      2.457860
  C      -4.815646     -2.759662      2.700468
  C      -4.969827     -1.511795      2.047316
  C      -4.011068      5.744651      5.960791
  C      -3.920058      6.412450      4.580465
  C      -4.393861      5.498884      3.484607
  N      -5.695447      5.570638      3.156471
  C      -6.097377      4.868533      2.077832
  N      -5.338852      4.199441      1.218222
  C      -4.010873      4.116020      1.522548
  C      -3.120467      3.501533      0.611457
  C      -1.767713      3.415728      0.901109
  C      -1.257396      3.906191      2.115935
  C      -2.103876      4.513027      3.038176
  C      -3.488299      4.681036      2.737883
  C      -6.483598      2.106452      5.397929
  C      -6.423043      1.219001      4.149665
  C      -7.664647      1.227939      3.317787
  N      -7.906180      2.343566      2.634958
  C      -8.979783      2.357595      1.810447
  N      -9.830495      1.375894      1.572699
  C      -9.621132      0.224986      2.281811
  C     -10.495390     -0.872477      2.085457
  C     -10.320508     -2.038111      2.803941
  C      -9.273189     -2.151221      3.746003
  C      -8.396703     -1.103767      3.945027
  C      -8.541054      0.102125      3.214090
  H      -2.371225      1.541309      2.543916
  H      -1.001145      0.584109      3.138403
  H      -3.201690     -0.869329      4.104942
  H      -2.242844     -1.272018      2.698684
  H      -5.613534      1.808196      0.341184
  H      -7.781615     -2.239296      0.213872
  H      -7.478928     -4.429247      1.380611
  H      -5.584062     -4.745731      2.968446
  H      -3.991352     -2.906813      3.399579
  H      -5.059120      5.408220      6.078977
  H      -3.825781      6.483285      6.761863
  H      -4.566199      7.302460      4.570900
  H      -2.883742      6.731222      4.400318
  H      -7.170646      4.884369      1.869587
  H      -3.530163      3.105582     -0.317976
  H      -1.090615      2.948377      0.183121
  H      -0.193402      3.811458      2.337883
  H      -1.696813      4.951729      3.948039
  H      -7.191783      1.669434      6.124537
  H      -6.876305      3.099832      5.120903
  H      -5.598550      1.612762      3.532698
  H      -6.147919      0.199266      4.449465
  H      -9.136680      3.297220      1.268535
  H     -11.301236     -0.759814      1.358600
  H     -10.993862     -2.882602      2.646053
  H      -9.148670     -3.079024      4.306735
  H      -7.581713     -1.209409      4.661407
86
Coordinates from ORCA-job orca E -6030.432284230372
  N      -2.190983      1.438669      4.620553
  Mo     -3.446534      2.872064      5.241021
  N      -5.135353      2.195942      5.998090
  C      -5.112752      1.788723      7.407487
  C      -3.725247      1.280036      7.751759
  N      -2.714445      2.215390      7.174393
  C      -1.413009      1.535039      6.916517
  C      -1.520983      0.678570      5.669335
  C      -2.521994      3.403515      8.066329
  C      -2.163262      4.613821      7.207296
  N      -3.084874      4.636475      6.085046
  H      -0.501321      0.380957      5.353311
  H      -2.050507     -0.270186      5.903897
  H      -0.671750      2.329793      6.751934
  H      -1.108358      0.946344      7.800507
  H      -2.245466      5.528061      7.820689
  H      -1.111741      4.552393      6.868152
  H      -3.483117      3.596473      8.561646
  H      -1.771505      3.164555      8.840452
  H      -5.837098      0.976716      7.602210
  H      -5.400558      2.626478      8.076085
  H      -3.570361      0.299046      7.282418
  H      -3.569539      1.177202      8.839634
  C      -2.050081      0.816789      3.310585
  C      -2.860819     -0.487131      3.115546
  C      -4.090921     -0.386779      2.242670
  N      -4.347555      0.760338      1.636702
  C      -5.437648      0.830551      0.822843
  N      -6.282002     -0.139041      0.535530
  C      -6.054687     -1.335260      1.160743
  C      -6.945449     -2.409804      0.924799
  C      -6.762185     -3.616651      1.567820
  C      -5.683280     -3.796372      2.463326
  C      -4.793472     -2.766423      2.704013
  C      -4.956362     -1.515284      2.059247
  C      -4.016133      5.747117      5.965438
  C      -3.935694      6.411780      4.583762
  C      -4.412145      5.497957      3.488950
  N      -5.713997      5.572859      3.162202
  C      -6.117465      4.875563      2.081176
  N      -5.360916      4.209295      1.217901
  C      -4.033030      4.120913      1.522043
  C      -3.144159      3.509356      0.608259
  C      -1.790763      3.419640      0.897113
  C      -1.279547      3.902187      2.113787
  C      -2.125530      4.504794      3.040980
  C      -3.509385      4.679294      2.740410
  C      -6.470372      2.118731      5.394557
  C      -6.435008      1.170101      4.190104
  C      -7.662530      1.198649      3.337334
  N      -7.868991      2.319389      2.650926
  C      -8.925002      2.355366      1.804925
  N      -9.789337      1.390520      1.548512
  C      -9.615737      0.235047      2.259373
  C     -10.506318     -0.845351      2.042737
  C     -10.367741     -2.015939      2.760963
  C      -9.341035     -2.151809      3.722494
  C      -8.449159     -1.121429      3.941965
  C      -8.557173      0.089587      3.213189
  H      -2.348430      1.534835      2.538010
  H      -0.979991      0.581822      3.143225
  H      -3.159435     -0.892018      4.096762
  H      -2.218298     -1.267804      2.671550
  H      -5.623832      1.813302      0.378613
  H      -7.781653     -2.239665      0.245289
  H      -7.462851     -4.435898      1.396434
  H      -5.554886     -4.755856      2.967528
  H      -3.962802     -2.915455      3.395163
  H      -5.061990      5.407387      6.093052
  H      -3.825916      6.488800      6.762548
  H      -4.584346      7.299978      4.575313
  H      -2.900907      6.733171      4.398242
  H      -7.190682      4.896581      1.872121
  H      -3.554563      3.118904     -0.323247
  H      -1.114910      2.955044      0.176119
  H      -0.215634      3.805165      2.335226
  H      -1.715149      4.945748      3.948373
  H      -7.190430      1.738084      6.140735
  H      -6.834299      3.107895      5.069166
  H      -5.587205      1.503121      3.569329
  H      -6.205817      0.153796      4.536635
  H      -9.052316      3.298984      1.262069
  H     -11.295684     -0.715905      1.300706
  H     -11.054218     -2.846805      2.587811
  H      -9.244722     -3.083512      4.282368
  H      -7.649544     -1.244964      4.672569
86
Coordinates from ORCA-job orca E -6030.432580611071
  N      -2.204745      1.441631      4.608314
  Mo     -3.441275      2.892411      5.227450
  N      -5.128811      2.219220      5.992812
  C      -5.099130      1.814109      7.402831
  C      -3.714257      1.296255      7.739890
  N      -2.701644      2.227755      7.160650
  C      -1.404323      1.542878      6.895553
  C      -1.524875      0.684155      5.651752
  C      -2.498195      3.410345      8.057574
  C      -2.147945      4.624079      7.200245
  N      -3.078814      4.648956      6.086617
  H      -0.509113      0.383894      5.325925
  H      -2.053480     -0.263163      5.895003
  H      -0.662052      2.335504      6.724901
  H      -1.094967      0.954926      7.778592
  H      -2.225085      5.536536      7.817023
  H      -1.099499      4.563908      6.851130
  H      -3.452779      3.601488      8.566296
  H      -1.737890      3.165784      8.820374
  H      -5.827994      1.007808      7.603304
  H      -5.377025      2.654905      8.072069
  H      -3.567140      0.315123      7.268177
  H      -3.554747      1.190700      8.827028
  C      -2.066242      0.819916      3.297203
  C      -2.870222     -0.490097      3.110183
  C      -4.094603     -0.406109      2.228001
  N      -4.361835      0.737409      1.620705
  C      -5.453163      0.797454      0.807727
  N      -6.290828     -0.179038      0.524359
  C      -6.052563     -1.372429      1.150798
  C      -6.936065     -2.454021      0.918785
  C      -6.742096     -3.658565      1.562741
  C      -5.660302     -3.828309      2.457168
  C      -4.777814     -2.791084      2.694468
  C      -4.950423     -1.542740      2.046640
  C      -4.023628      5.749863      5.985066
  C      -3.982605      6.399240      4.593972
  C      -4.447289      5.457932      3.517184
  N      -5.746980      5.523479      3.176441
  C      -6.135427      4.817430      2.096090
  N      -5.365420      4.153114      1.242780
  C      -4.039756      4.076304      1.558391
  C      -3.136860      3.477678      0.649388
  C      -1.783009      3.411286      0.943025
  C      -1.284261      3.904960      2.160342
  C      -2.144383      4.492408      3.084806
  C      -3.530517      4.644150      2.778949
  C      -6.466337      2.122539      5.396327
  C      -6.422042      1.193414      4.177441
  C      -7.649518      1.225637      3.324611
  N      -7.851344      2.346905      2.638945
  C      -8.909646      2.391297      1.796528
  N      -9.781004      1.432362      1.541902
  C      -9.612043      0.274662      2.251375
  C     -10.511077     -0.799204      2.036675
  C     -10.378878     -1.971010      2.754197
  C      -9.351295     -2.113923      3.713847
  C      -8.451714     -1.089898      3.931918
  C      -8.551653      0.121623      3.202435
  H      -2.371031      1.534568      2.524039
  H      -0.995407      0.590544      3.126710
  H      -3.175204     -0.883648      4.094517
  H      -2.222006     -1.274189      2.680678
  H      -5.648693      1.779032      0.364236
  H      -7.775100     -2.291164      0.240597
  H      -7.437022     -4.483449      1.393660
  H      -5.523363     -4.786138      2.962658
  H      -3.944854     -2.932567      3.384749
  H      -5.063574      5.403698      6.142063
  H      -3.818619      6.499293      6.771336
  H      -4.654597      7.269880      4.582337
  H      -2.958987      6.745182      4.390410
  H      -7.206334      4.829549      1.875822
  H      -3.536979      3.081094     -0.284188
  H      -1.096486      2.958110      0.224516
  H      -0.219090      3.828438      2.384745
  H      -1.743159      4.950263      3.987924
  H      -7.172296      1.717340      6.142719
  H      -6.855270      3.108668      5.089138
  H      -5.577683      1.546914      3.565219
  H      -6.181734      0.173316      4.504947
  H      -9.030080      3.336691      1.254163
  H     -11.302125     -0.663227      1.297297
  H     -11.072166     -2.796856      2.583385
  H      -9.261079     -3.046141      4.274199
  H      -7.651321     -1.219685      4.660598
86
Coordinates from ORCA-job orca E -6030.432837324182
  N      -2.234501      1.441824      4.610875
  Mo     -3.450448      2.910170      5.226781
  N      -5.141451      2.252119      5.999197
  C      -5.108818      1.851430      7.410408
  C      -3.729907      1.314954      7.741716
  N      -2.708418      2.235038      7.160113
  C      -1.418865      1.536625      6.891521
  C      -1.552996      0.679347      5.648593
  C      -2.487718      3.413673      8.057862
  C      -2.132076      4.624637      7.199757
  N      -3.068969      4.659193      6.091828
  H      -0.541738      0.371663      5.315903
  H      -2.087054     -0.263694      5.896021
  H      -0.668406      2.321139      6.719460
  H      -1.113560      0.944938      7.773401
  H      -2.195938      5.537194      7.817997
  H      -1.086631      4.554752      6.843570
  H      -3.436020      3.613546      8.574920
  H      -1.722476      3.161107      8.813079
  H      -5.848512      1.057281      7.618634
  H      -5.369713      2.698913      8.077937
  H      -3.597477      0.332998      7.267257
  H      -3.567221      1.205777      8.827989
  C      -2.096539      0.828349      3.295422
  C      -2.894540     -0.485137      3.107702
  C      -4.111233     -0.413003      2.214501
  N      -4.392999      0.730766      1.614680
  C      -5.483224      0.781358      0.799778
  N      -6.307584     -0.204486      0.509065
  C      -6.053380     -1.398912      1.126802
  C      -6.920383     -2.491895      0.885057
  C      -6.706586     -3.699808      1.516269
  C      -5.623164     -3.860784      2.410478
  C      -4.757938     -2.811868      2.658692
  C      -4.949000     -1.560870      2.021233
  C      -4.005912      5.766446      5.996556
  C      -3.988872      6.399582      4.595507
  C      -4.449622      5.440110      3.531681
  N      -5.746717      5.511293      3.178535
  C      -6.129375      4.804855      2.096581
  N      -5.355585      4.135760      1.250894
  C      -4.032384      4.054976      1.575492
  C      -3.126060      3.456009      0.670044
  C      -1.772331      3.395126      0.965518
  C      -1.276931      3.895596      2.181237
  C      -2.140816      4.480759      3.103897
  C      -3.528422      4.624806      2.797830
  C      -6.475859      2.131374      5.400749
  C      -6.411200      1.217802      4.171444
  C      -7.637821      1.239001      3.317960
  N      -7.845600      2.357125      2.630674
  C      -8.909962      2.399179      1.796653
  N      -9.785656      1.441036      1.554959
  C      -9.609658      0.284351      2.265225
  C     -10.515728     -0.786572      2.066552
  C     -10.377907     -1.956673      2.785656
  C      -9.334994     -2.101401      3.728688
  C      -8.430048     -1.079228      3.932434
  C      -8.538026      0.132200      3.203837
  H      -2.407880      1.544961      2.526464
  H      -1.025106      0.605232      3.120682
  H      -3.209735     -0.871155      4.092030
  H      -2.239914     -1.270928      2.691764
  H      -5.690045      1.763164      0.361902
  H      -7.760831     -2.336375      0.206886
  H      -7.385060     -4.535621      1.335065
  H      -5.470615     -4.821323      2.906185
  H      -3.923499     -2.946457      3.348563
  H      -5.046261      5.432872      6.177913
  H      -3.777727      6.522686      6.769846
  H      -4.676558      7.257728      4.583319
  H      -2.974436      6.762694      4.376599
  H      -7.198598      4.821988      1.867253
  H      -3.523906      3.057161     -0.263564
  H      -1.082678      2.944204      0.248604
  H      -0.211088      3.827149      2.405035
  H      -1.741759      4.948808      4.002584
  H      -7.171931      1.702585      6.143266
  H      -6.888645      3.111701      5.105976
  H      -5.571614      1.595186      3.566358
  H      -6.151970      0.198161      4.485894
  H      -9.035876      3.343086      1.252332
  H     -11.317345     -0.648843      1.339029
  H     -11.079543     -2.778538      2.630207
  H      -9.239435     -3.032542      4.289936
  H      -7.619870     -1.210074      4.650167
86
Coordinates from ORCA-job orca E -6030.432956138656
  N      -2.250134      1.440460      4.614810
  Mo     -3.453316      2.918767      5.233000
  N      -5.146560      2.273410      6.010517
  C      -5.113090      1.879074      7.423465
  C      -3.738720      1.327459      7.751081
  N      -2.710036      2.236747      7.165451
  C      -1.427986      1.526427      6.893005
  C      -1.573605      0.670720      5.650403
  C      -2.474474      3.413971      8.061096
  C      -2.114138      4.621959      7.201069
  N      -3.056169      4.664157      6.097870
  H      -0.566062      0.353684      5.315398
  H      -2.116149     -0.267176      5.898344
  H      -0.670918      2.303768      6.717399
  H      -1.124830      0.932677      7.774082
  H      -2.167334      5.534725      7.819939
  H      -1.071098      4.544309      6.839538
  H      -3.417541      3.621840      8.584339
  H      -1.705943      3.156048      8.810973
  H      -5.861884      1.095871      7.639788
  H      -5.358993      2.733693      8.087122
  H      -3.618683      0.344110      7.276377
  H      -3.573397      1.217482      8.836824
  C      -2.115148      0.828974      3.298391
  C      -2.917045     -0.482398      3.113627
  C      -4.130120     -0.410379      2.215543
  N      -4.410764      0.734045      1.615981
  C      -5.495857      0.783464      0.794466
  N      -6.317190     -0.203310      0.498383
  C      -6.064754     -1.397937      1.116326
  C      -6.929765     -2.491369      0.870560
  C      -6.716955     -3.699732      1.501434
  C      -5.635554     -3.861177      2.397767
  C      -4.772289     -2.811779      2.650170
  C      -4.963871     -1.559602      2.015264
  C      -3.981842      5.780245      6.006066
  C      -3.985544      6.402389      4.600912
  C      -4.454344      5.439778      3.542297
  N      -5.753068      5.516520      3.193331
  C      -6.140750      4.819041      2.107468
  N      -5.371884      4.153197      1.254816
  C      -4.048134      4.064669      1.575573
  C      -3.147649      3.465666      0.664715
  C      -1.793258      3.395458      0.956208
  C      -1.291801      3.887832      2.172260
  C      -2.149916      4.474947      3.099563
  C      -3.538318      4.625749      2.799813
  C      -6.476594      2.140358      5.406534
  C      -6.400262      1.211205      4.189351
  C      -7.616029      1.226445      3.321067
  N      -7.812781      2.338673      2.621654
  C      -8.866473      2.375701      1.774611
  N      -9.741803      1.417466      1.531524
  C      -9.575751      0.266149      2.252563
  C     -10.479518     -0.806022      2.050916
  C     -10.349044     -1.971926      2.778264
  C      -9.315278     -2.111301      3.732222
  C      -8.412919     -1.087770      3.939251
  C      -8.514755      0.119888      3.203934
  H      -2.427243      1.546536      2.530759
  H      -1.044745      0.603253      3.120912
  H      -3.238032     -0.861286      4.098625
  H      -2.263574     -1.273151      2.705670
  H      -5.699981      1.764609      0.354481
  H      -7.768095     -2.335974      0.190026
  H      -7.394108     -4.535898      1.317611
  H      -5.483651     -4.822092      2.892665
  H      -3.940078     -2.946271      3.342575
  H      -5.022340      5.459319      6.209406
  H      -3.731219      6.542582      6.766298
  H      -4.679986      7.254975      4.596279
  H      -2.977390      6.773118      4.365671
  H      -7.210841      4.842531      1.880785
  H      -3.550590      3.073634     -0.269397
  H      -1.108187      2.944009      0.235450
  H      -0.225697      3.813513      2.392242
  H      -1.745531      4.939527      3.997691
  H      -7.175577      1.718187      6.150203
  H      -6.890154      3.115226      5.096808
  H      -5.551905      1.578728      3.588236
  H      -6.148067      0.194666      4.519265
  H      -8.983536      3.314507      1.219892
  H     -11.272465     -0.673281      1.313278
  H     -11.048373     -2.794964      2.619449
  H      -9.224224     -3.039583      4.298736
  H      -7.609214     -1.214399      4.665063
86
Coordinates from ORCA-job orca E -6030.433008640483
  N      -2.249363      1.441218      4.616694
  Mo     -3.454218      2.918660      5.233367
  N      -5.147252      2.270290      6.008985
  C      -5.115402      1.882063      7.423562
  C      -3.741585      1.329148      7.753346
  N      -2.712206      2.236982      7.167633
  C      -1.430728      1.525606      6.896592
  C      -1.576062      0.670010      5.653546
  C      -2.477372      3.414585      8.062694
  C      -2.117801      4.623251      7.203151
  N      -3.058588      4.663165      6.099242
  H      -0.568726      0.351011      5.320001
  H      -2.120842     -0.266812      5.900378
  H      -0.672292      2.301745      6.721813
  H      -1.129550      0.931335      7.777865
  H      -2.173765      5.535556      7.822271
  H      -1.074362      4.548244      6.842481
  H      -3.420967      3.622292      8.584746
  H      -1.709609      3.157732      8.813462
  H      -5.865910      1.101608      7.643499
  H      -5.358715      2.740639      8.082647
  H      -3.622721      0.345372      7.279477
  H      -3.576974      1.220214      8.839223
  C      -2.115912      0.827608      3.301527
  C      -2.921810     -0.481659      3.119542
  C      -4.131575     -0.408585      2.217235
  N      -4.407138      0.734454      1.612683
  C      -5.487924      0.782873      0.785608
  N      -6.309573     -0.203413      0.488659
  C      -6.061642     -1.396677      1.111109
  C      -6.923601     -2.491525      0.860963
  C      -6.711671     -3.699725      1.492662
  C      -5.636715     -3.858664      2.396819
  C      -4.777402     -2.807665      2.654670
  C      -4.966231     -1.556756      2.016757
  C      -3.985098      5.777622      6.003256
  C      -3.980038      6.399106      4.599615
  C      -4.448825      5.437931      3.539288
  N      -5.749038      5.510924      3.192471
  C      -6.134983      4.815541      2.105276
  N      -5.365554      4.151886      1.250774
  C      -4.041889      4.064135      1.571431
  C      -3.141175      3.464944      0.661360
  C      -1.786550      3.395536      0.952847
  C      -1.285173      3.888916      2.168046
  C      -2.143713      4.476811      3.094747
  C      -3.532223      4.625935      2.795704
  C      -6.475811      2.139928      5.402686
  C      -6.398300      1.214083      4.182557
  C      -7.618400      1.227819      3.320029
  N      -7.826347      2.343900      2.630523
  C      -8.887573      2.382434      1.793129
  N      -9.763234      1.423787      1.554156
  C      -9.586314      0.268708      2.265887
  C     -10.492227     -0.802644      2.070605
  C     -10.350708     -1.972866      2.788477
  C      -9.301257     -2.118752      3.724310
  C      -8.397591     -1.095399      3.925843
  C      -8.513075      0.118258      3.202620
  H      -2.427432      1.544633      2.533571
  H      -1.046424      0.598627      3.123172
  H      -3.248943     -0.854217      4.104666
  H      -2.269720     -1.276978      2.718701
  H      -5.687147      1.762474      0.340674
  H      -7.757247     -2.338224      0.174543
  H      -7.382849     -4.538775      1.301661
  H      -5.486043     -4.819147      2.892505
  H      -3.949350     -2.940330      3.352062
  H      -5.026325      5.453384      6.197497
  H      -3.742280      6.539815      6.766122
  H      -4.670662      7.254701      4.592732
  H      -2.969749      6.764979      4.366179
  H      -7.205036      4.837494      1.879077
  H      -3.544005      3.072121     -0.272172
  H      -1.101721      2.943175      0.232717
  H      -0.219337      3.815151      2.388412
  H      -1.739698      4.940787      3.993300
  H      -7.175262      1.713250      6.143329
  H      -6.888904      3.115752      5.096014
  H      -5.552199      1.582901      3.578095
  H      -6.144679      0.197675      4.511461
  H      -9.012402      3.323346      1.244377
  H     -11.296044     -0.665492      1.345958
  H     -11.054388     -2.793438      2.637141
  H      -9.200222     -3.051171      4.281902
  H      -7.583523     -1.225855      4.639158
86
Coordinates from ORCA-job orca E -6030.433060553698
  N      -2.256293      1.440837      4.619423
  Mo     -3.452908      2.926116      5.235113
  N      -5.146411      2.282242      6.013065
  C      -5.113918      1.908958      7.431495
  C      -3.744025      1.345702      7.761257
  N      -2.709810      2.244601      7.171270
  C      -1.433479      1.525356      6.897754
  C      -1.587330      0.667188      5.657520
  C      -2.464948      3.422109      8.063819
  C      -2.107212      4.629418      7.201563
  N      -3.052812      4.669030      6.102373
  H      -0.583145      0.339467      5.323064
  H      -2.138928     -0.264900      5.907394
  H      -0.671836      2.297038      6.716878
  H      -1.131866      0.933125      7.780221
  H      -2.159680      5.542430      7.819879
  H      -1.065361      4.553055      6.836395
  H      -3.404075      3.633147      8.592399
  H      -1.693338      3.162917      8.809666
  H      -5.871747      1.139136      7.663105
  H      -5.344203      2.777906      8.081300
  H      -3.633766      0.359644      7.290203
  H      -3.578473      1.239448      8.847282
  C      -2.128937      0.823054      3.305708
  C      -2.941907     -0.482899      3.128260
  C      -4.145424     -0.409574      2.217482
  N      -4.419255      0.734032      1.613588
  C      -5.495597      0.782240      0.780401
  N      -6.313889     -0.204937      0.476859
  C      -6.066768     -1.399168      1.097814
  C      -6.922815     -2.496593      0.838338
  C      -6.710153     -3.706063      1.467405
  C      -5.641975     -3.863539      2.379731
  C      -4.788973     -2.810013      2.647311
  C      -4.977402     -1.558488      2.010687
  C      -3.977585      5.784881      6.006311
  C      -3.974589      6.398225      4.600937
  C      -4.448872      5.434324      3.545127
  N      -5.751129      5.506960      3.202122
  C      -6.138133      4.814947      2.113984
  N      -5.370701      4.152218      1.255838
  C      -4.047224      4.060725      1.575470
  C      -3.148109      3.460277      0.665035
  C      -1.792923      3.388287      0.955246
  C      -1.289271      3.880752      2.169297
  C      -2.146533      4.470290      3.097006
  C      -3.535106      4.621473      2.799719
  C      -6.473588      2.149429      5.405042
  C      -6.394346      1.212772      4.192980
  C      -7.613172      1.223513      3.327887
  N      -7.825480      2.342353      2.644426
  C      -8.885476      2.381507      1.805591
  N      -9.759140      1.421983      1.563013
  C      -9.577884      0.263832      2.268165
  C     -10.481871     -0.808390      2.068802
  C     -10.334966     -1.983261      2.777613
  C      -9.280926     -2.133785      3.707675
  C      -8.379816     -1.109173      3.914110
  C      -8.502137      0.110286      3.201644
  H      -2.438971      1.539690      2.536951
  H      -1.061230      0.588079      3.124834
  H      -3.279718     -0.844974      4.113686
  H      -2.291921     -1.285839      2.739744
  H      -5.693341      1.762476      0.336331
  H      -7.752348     -2.344423      0.146748
  H      -7.374830     -4.548213      1.267764
  H      -5.491666     -4.824894      2.873753
  H      -3.965901     -2.941187      3.350731
  H      -5.018564      5.461729      6.204010
  H      -3.731694      6.549728      6.765488
  H      -4.661968      7.256538      4.590706
  H      -2.963761      6.758593      4.360762
  H      -7.208034      4.840683      1.887598
  H      -3.552332      3.068974     -0.268474
  H      -1.110113      2.934093      0.234382
  H      -0.223454      3.805998      2.389074
  H      -1.740077      4.936679      3.993338
  H      -7.174022      1.726783      6.146964
  H      -6.885247      3.123097      5.090048
  H      -5.545596      1.572176      3.586472
  H      -6.145811      0.198816      4.532750
  H      -9.011023      3.323849      1.259757
  H     -11.288342     -0.668321      1.347723
  H     -11.038689     -2.803346      2.623992
  H      -9.174057     -3.070828      4.256256
  H      -7.562542     -1.243046      4.622950
86
Coordinates from ORCA-job orca E -6030.433079759285
  N      -2.252680      1.442033      4.616525
  Mo     -3.452941      2.923384      5.233638
  N      -5.146817      2.277748      6.009780
  C      -5.114455      1.894465      7.425693
  C      -3.742409      1.336965      7.755411
  N      -2.710796      2.241008      7.168442
  C      -1.431717      1.526087      6.895680
  C      -1.581202      0.669524      5.653798
  C      -2.471268      3.417962      8.063102
  C      -2.110398      4.625680      7.202612
  N      -3.053074      4.666706      6.100673
  H      -0.575413      0.346486      5.319431
  H      -2.129012     -0.265323      5.901879
  H      -0.671960      2.300383      6.718046
  H      -1.130120      0.932777      7.777486
  H      -2.164013      5.538345      7.821411
  H      -1.067590      4.548808      6.840270
  H      -3.413257      3.627897      8.587147
  H      -1.703108      3.158759      8.812639
  H      -5.867890      1.117968      7.649472
  H      -5.352740      2.756582      8.081904
  H      -3.627255      0.352194      7.282720
  H      -3.577611      1.229005      8.841416
  C      -2.123916      0.825530      3.302134
  C      -2.933239     -0.482530      3.122732
  C      -4.140698     -0.409713      2.217059
  N      -4.417393      0.733927      1.614701
  C      -5.497787      0.782571      0.786724
  N      -6.316986     -0.204719      0.486044
  C      -6.067098     -1.399111      1.105615
  C      -6.926050     -2.495530      0.851414
  C      -6.712592     -3.704464      1.481096
  C      -5.639311     -3.862913      2.387405
  C      -4.782853     -2.810563      2.649048
  C      -4.973052     -1.559037      2.012824
  C      -3.979853      5.781640      6.006786
  C      -3.978926      6.397610      4.601735
  C      -4.450052      5.433385      3.545072
  N      -5.751436      5.505213      3.199922
  C      -6.137346      4.810072      2.113194
  N      -5.368248      4.146970      1.257036
  C      -4.044484      4.059645      1.576667
  C      -3.143435      3.461973      0.666034
  C      -1.788217      3.393944      0.956424
  C      -1.286220      3.887269      2.171099
  C      -2.145250      4.473618      3.098964
  C      -3.534039      4.621822      2.800822
  C      -6.474808      2.147409      5.402296
  C      -6.395150      1.218858      4.184336
  C      -7.615188      1.228881      3.321071
  N      -7.825041      2.344312      2.631192
  C      -8.884572      2.380491      1.791472
  N      -9.757708      1.419847      1.551031
  C      -9.579058      0.265318      2.263048
  C     -10.482073     -0.808232      2.065878
  C     -10.339150     -1.978306      2.783517
  C      -9.291442     -2.121938      3.721711
  C      -8.390598     -1.096471      3.925371
  C      -8.507159      0.117050      3.201821
  H      -2.434725      1.542188      2.533569
  H      -1.055399      0.593431      3.122040
  H      -3.265092     -0.850413      4.108171
  H      -2.282231     -1.281334      2.727312
  H      -5.698194      1.763230      0.344456
  H      -7.758872     -2.342710      0.163790
  H      -7.381370     -4.544896      1.287441
  H      -5.487762     -4.824137      2.881496
  H      -3.956032     -2.942560      3.348054
  H      -5.020364      5.457978      6.205995
  H      -3.733549      6.545312      6.767032
  H      -4.668928      7.253867      4.592005
  H      -2.968954      6.761533      4.363430
  H      -7.207504      4.831259      1.887668
  H      -3.546316      3.069488     -0.267708
  H      -1.103754      2.942546      0.235235
  H      -0.220189      3.814936      2.391133
  H      -1.740544      4.939291      3.996443
  H      -7.174549      1.720103      6.142223
  H      -6.887963      3.122707      5.093766
  H      -5.549628      1.586132      3.578842
  H      -6.140718      0.203933      4.516914
  H      -9.009454      3.321189      1.242343
  H     -11.284854     -0.672879      1.339650
  H     -11.040647     -2.800418      2.630132
  H      -9.189316     -3.054381      4.279127
  H      -7.577834     -1.225303      4.640373
86
Coordinates from ORCA-job orca E -6030.433092998460
  N      -2.254837      1.441350      4.616190
  Mo     -3.453426      2.923755      5.233788
  N      -5.147925      2.280387      6.010872
  C      -5.115197      1.892691      7.425541
  C      -3.742538      1.337024      7.755247
  N      -2.711402      2.241552      7.168288
  C      -1.432480      1.526427      6.894972
  C      -1.582686      0.669418      5.653513
  C      -2.471670      3.418388      8.062893
  C      -2.107641      4.624612      7.201522
  N      -3.050092      4.667394      6.099295
  H      -0.576967      0.346644      5.318593
  H      -2.129896     -0.265677      5.902095
  H      -0.672797      2.300634      6.716635
  H      -1.130453      0.933455      7.776907
  H      -2.158712      5.538048      7.819436
  H      -1.065046      4.544310      6.839349
  H      -3.414161      3.629998      8.585458
  H      -1.705143      3.158195      8.813870
  H      -5.866853      1.113347      7.645612
  H      -5.356900      2.751528      8.084922
  H      -3.626357      0.351963      7.283352
  H      -3.577957      1.229696      8.841374
  C      -2.124633      0.825712      3.301541
  C      -2.932577     -0.482851      3.119793
  C      -4.141332     -0.409015      2.215808
  N      -4.420626      0.736158      1.617629
  C      -5.503100      0.786333      0.792329
  N      -6.321566     -0.201057      0.490120
  C      -6.069353     -1.397014      1.105843
  C      -6.929433     -2.492718      0.852233
  C      -6.714934     -3.702626      1.479660
  C      -5.638513     -3.863260      2.381933
  C      -4.780484     -2.811807      2.642351
  C      -4.972510     -1.558925      2.009303
  C      -3.977221      5.782777      6.008466
  C      -3.982274      6.397170      4.602346
  C      -4.451745      5.431169      3.546435
  N      -5.752488      5.504076      3.198965
  C      -6.137809      4.808112      2.112723
  N      -5.367992      4.144333      1.257671
  C      -4.044376      4.058197      1.577696
  C      -3.142405      3.461694      0.667050
  C      -1.787131      3.395437      0.957325
  C      -1.285658      3.889591      2.171937
  C      -2.145529      4.474431      3.100023
  C      -3.534563      4.620942      2.801987
  C      -6.475685      2.147941      5.403115
  C      -6.394047      1.219403      4.185307
  C      -7.613028      1.227166      3.320563
  N      -7.818900      2.339658      2.624755
  C      -8.875843      2.374144      1.781787
  N      -9.748126      1.412852      1.540754
  C      -9.573624      0.261311      2.258733
  C     -10.475604     -0.813059      2.060931
  C     -10.338254     -1.979247      2.785985
  C      -9.298165     -2.117707      3.733358
  C      -8.397753     -1.091815      3.937240
  C      -8.507386      0.116885      3.204637
  H      -2.434273      1.542727      2.532759
  H      -1.055650      0.594233      3.123130
  H      -3.262577     -0.853984      4.104769
  H      -2.281132     -1.279605      2.720983
  H      -5.705822      1.768416      0.354092
  H      -7.764020     -2.338517      0.166970
  H      -7.385736     -4.541993      1.288017
  H      -5.485750     -4.825552      2.873695
  H      -3.951307     -2.945409      3.338357
  H      -5.016844      5.460672      6.214498
  H      -3.725626      6.547076      6.766345
  H      -4.675413      7.250913      4.592317
  H      -2.973978      6.764764      4.362359
  H      -7.207846      4.828370      1.886372
  H      -3.544668      3.068611     -0.266813
  H      -1.102128      2.945463      0.235653
  H      -0.219497      3.818711      2.392118
  H      -1.741172      4.940697      3.997325
  H      -7.175357      1.720022      6.142760
  H      -6.890085      3.122735      5.094345
  H      -5.549727      1.589393      3.580425
  H      -6.136453      0.205037      4.517513
  H      -8.998044      3.313927      1.230245
  H     -11.273510     -0.681245      1.328609
  H     -11.037906     -2.802656      2.630793
  H      -9.201959     -3.046282      4.298346
  H      -7.590605     -1.216696      4.659357
86
Coordinates from ORCA-job orca E -6030.433162602903
  N      -2.251976      1.442942      4.619565
  Mo     -3.449926      2.927323      5.234047
  N      -5.144862      2.281923      6.007762
  C      -5.114156      1.909137      7.426268
  C      -3.745025      1.345492      7.757705
  N      -2.709668      2.245294      7.170858
  C      -1.432474      1.526600      6.898971
  C      -1.583614      0.669335      5.657919
  C      -2.466452      3.421914      8.065150
  C      -2.107551      4.630183      7.204458
  N      -3.051474      4.669459      6.103956
  H      -0.578807      0.342381      5.324356
  H      -2.134957     -0.263339      5.906535
  H      -0.670729      2.298884      6.720902
  H      -1.132764      0.933408      7.781500
  H      -2.162592      5.542699      7.823363
  H      -1.064888      4.555233      6.841309
  H      -3.406579      3.632339      8.592289
  H      -1.696462      3.161520      8.812363
  H      -5.872828      1.139775      7.656996
  H      -5.344765      2.778350      8.075779
  H      -3.633961      0.360273      7.284971
  H      -3.581381      1.237085      8.843834
  C      -2.130061      0.822206      3.306634
  C      -2.941347     -0.485641      3.133385
  C      -4.143301     -0.417802      2.220055
  N      -4.419653      0.723536      1.613642
  C      -5.496048      0.767499      0.780119
  N      -6.310161     -0.222965      0.476064
  C      -6.058685     -1.415988      1.097652
  C      -6.909027     -2.517584      0.836218
  C      -6.692341     -3.725834      1.465929
  C      -5.626146     -3.878036      2.381700
  C      -4.778794     -2.820419      2.651243
  C      -4.970880     -1.570211      2.013057
  C      -3.978352      5.784376      6.006911
  C      -3.967668      6.398883      4.601415
  C      -4.446247      5.435097      3.547708
  N      -5.749201      5.509525      3.207894
  C      -6.140649      4.813877      2.123832
  N      -5.376835      4.145875      1.266081
  C      -4.052347      4.054760      1.581581
  C      -3.155514      3.453052      0.669500
  C      -1.799517      3.381252      0.956038
  C      -1.292389      3.873787      2.168694
  C      -2.147206      4.464151      3.098274
  C      -3.535993      4.617867      2.803053
  C      -6.473073      2.156971      5.400064
  C      -6.396448      1.232352      4.179098
  C      -7.622189      1.242827      3.323385
  N      -7.847235      2.365831      2.650835
  C      -8.913580      2.404669      1.819824
  N      -9.783596      1.441935      1.576744
  C      -9.590494      0.279853      2.272463
  C     -10.491340     -0.795261      2.073512
  C     -10.333221     -1.974082      2.773147
  C      -9.270825     -2.125951      3.693403
  C      -8.372582     -1.098640      3.899224
  C      -8.506207      0.125100      3.195872
  H      -2.443686      1.537317      2.537719
  H      -1.062636      0.588531      3.122145
  H      -3.281261     -0.844099      4.119669
  H      -2.289640     -1.289332      2.749512
  H      -5.697856      1.747121      0.336022
  H      -7.737546     -2.369442      0.142366
  H      -7.352306     -4.571337      1.264340
  H      -5.472829     -4.838602      2.876506
  H      -3.957222     -2.947401      3.357283
  H      -5.019856      5.459216      6.197938
  H      -3.738441      6.546683      6.770519
  H      -4.648095      7.262842      4.586664
  H      -2.953279      6.750607      4.364069
  H      -7.211218      4.838919      1.901439
  H      -3.562043      3.061042     -0.262876
  H      -1.118831      2.926345      0.233466
  H      -0.226102      3.798121      2.386252
  H      -1.738191      4.929700      3.993867
  H      -7.172476      1.726506      6.138546
  H      -6.885296      3.133982      5.095541
  H      -5.554080      1.600176      3.569947
  H      -6.140702      0.217130      4.509275
  H      -9.048455      3.350546      1.282208
  H     -11.304745     -0.653960      1.360355
  H     -11.034750     -2.796255      2.620171
  H      -9.155102     -3.066279      4.234645
  H      -7.549206     -1.233796      4.600703
86
Coordinates from ORCA-job orca E -6030.433200873508
  N      -2.258757      1.441232      4.625278
  Mo     -3.447823      2.934621      5.236322
  N      -5.143543      2.295034      6.012517
  C      -5.112253      1.940027      7.435239
  C      -3.747888      1.364952      7.766892
  N      -2.706747      2.255065      7.175604
  C      -1.435107      1.527037      6.902719
  C      -1.594630      0.666298      5.665256
  C      -2.452427      3.432359      8.066165
  C      -2.097588      4.639164      7.201331
  N      -3.047233      4.676243      6.106141
  H      -0.592861      0.330510      5.331245
  H      -2.152778     -0.261308      5.917830
  H      -0.669269      2.294040      6.719137
  H      -1.136350      0.935686      7.786795
  H      -2.149796      5.552856      7.818759
  H      -1.056658      4.563582      6.833249
  H      -3.386889      3.646030      8.601932
  H      -1.676643      3.170297      8.806662
  H      -5.879617      1.183667      7.679662
  H      -5.327721      2.821035      8.073866
  H      -3.646274      0.377908      7.295912
  H      -3.583526      1.257866      8.853055
  C      -2.145362      0.814903      3.314666
  C      -2.960287     -0.491884      3.149480
  C      -4.154891     -0.428712      2.226124
  N      -4.434209      0.713002      1.621887
  C      -5.505348      0.753183      0.781457
  N      -6.310054     -0.241638      0.466949
  C      -6.053681     -1.436054      1.084016
  C      -6.890781     -2.544177      0.807652
  C      -6.667645     -3.754445      1.431218
  C      -5.609660     -3.901853      2.357267
  C      -4.775685     -2.837661      2.641982
  C      -4.973235     -1.585852      2.008692
  C      -3.971353      5.793276      6.006131
  C      -3.954883      6.402912      4.598927
  C      -4.441749      5.438239      3.549648
  N      -5.746118      5.516754      3.214852
  C      -6.143887      4.820747      2.133691
  N      -5.386361      4.146109      1.274997
  C      -4.061307      4.049434      1.586634
  C      -3.169720      3.441320      0.673920
  C      -1.812952      3.363805      0.956703
  C      -1.299999      3.855829      2.166682
  C      -2.149805      4.452361      3.097669
  C      -3.538400      4.613693      2.805157
  C      -6.472243      2.172826      5.405929
  C      -6.400842      1.241422      4.189869
  C      -7.629512      1.252969      3.337733
  N      -7.868798      2.385622      2.686369
  C      -8.938662      2.429057      1.860179
  N      -9.803496      1.464193      1.607476
  C      -9.596657      0.292247      2.282209
  C     -10.492655     -0.785020      2.073117
  C     -10.319081     -1.975708      2.748379
  C      -9.244220     -2.138362      3.652165
  C      -8.351325     -1.108572      3.868534
  C      -8.502671      0.128696      3.192767
  H      -2.461885      1.527903      2.545107
  H      -1.079460      0.578267      3.124769
  H      -3.311002     -0.837748      4.136559
  H      -2.308479     -1.302300      2.780681
  H      -5.711002      1.733404      0.340252
  H      -7.714277     -2.399676      0.107071
  H      -7.315237     -4.606169      1.216125
  H      -5.452182     -4.863936      2.847780
  H      -3.960318     -2.960627      3.355845
  H      -5.013634      5.469274      6.194379
  H      -3.732576      6.556129      6.769504
  H      -4.626626      7.273573      4.579100
  H      -2.936984      6.743266      4.360074
  H      -7.214825      4.851595      1.913739
  H      -3.580437      3.049468     -0.256696
  H      -1.136868      2.903763      0.233055
  H      -0.233574      3.775711      2.381831
  H      -1.735048      4.920341      3.989489
  H      -7.172155      1.746992      6.146660
  H      -6.881531      3.149633      5.097121
  H      -5.557898      1.600727      3.576128
  H      -6.149433      0.227345      4.526320
  H      -9.081864      3.381654      1.336855
  H     -11.314511     -0.635998      1.371324
  H     -11.018356     -2.798599      2.589004
  H      -9.114078     -3.089130      4.171400
  H      -7.518741     -1.252365      4.557229
86
Coordinates from ORCA-job orca E -6030.433273424643
  N      -2.246269      1.446132      4.612860
  Mo     -3.449999      2.924393      5.230173
  N      -5.145237      2.273952      5.999774
  C      -5.116296      1.888552      7.415095
  C      -3.744980      1.330783      7.746911
  N      -2.712471      2.237253      7.165582
  C      -1.431829      1.524484      6.894670
  C      -1.576457      0.671657      5.649713
  C      -2.477008      3.411584      8.064773
  C      -2.114427      4.622393      7.209346
  N      -3.052899      4.664972      6.104087
  H      -0.569435      0.350785      5.316924
  H      -2.123729     -0.264639      5.893533
  H      -0.672102      2.300042      6.722465
  H      -1.132883      0.928450      7.775540
  H      -2.172144      5.533108      7.830650
  H      -1.070209      4.548480      6.850639
  H      -3.421257      3.619214      8.585684
  H      -1.711839      3.150418      8.816753
  H      -5.870089      1.111402      7.635659
  H      -5.356337      2.749630      8.072010
  H      -3.628206      0.347467      7.271554
  H      -3.583173      1.219460      8.833032
  C      -2.120946      0.828215      3.298749
  C      -2.931120     -0.479868      3.122278
  C      -4.136416     -0.409127      2.213598
  N      -4.406486      0.730608      1.601253
  C      -5.485309      0.777657      0.771125
  N      -6.308375     -0.208160      0.476595
  C      -6.064464     -1.398993      1.105375
  C      -6.927090     -2.493896      0.856961
  C      -6.719732     -3.699090      1.495570
  C      -5.649203     -3.855279      2.405570
  C      -4.789466     -2.804280      2.661999
  C      -4.973376     -1.556599      2.016447
  C      -3.983554      5.777224      6.010534
  C      -3.978478      6.394197      4.606032
  C      -4.448960      5.429856      3.549108
  N      -5.750810      5.499434      3.204261
  C      -6.135075      4.805751      2.116291
  N      -5.364436      4.145306      1.258899
  C      -4.040702      4.059783      1.578730
  C      -3.137698      3.466425      0.667121
  C      -1.782508      3.400196      0.958048
  C      -1.281963      3.890873      2.174349
  C      -2.142661      4.473650      3.103016
  C      -3.531567      4.620223      2.804438
  C      -6.472607      2.147382      5.390284
  C      -6.391233      1.229246      4.164733
  C      -7.617097      1.235157      3.309614
  N      -7.835757      2.349063      2.620254
  C      -8.901613      2.381122      1.788349
  N      -9.773952      1.417770      1.555937
  C      -9.586897      0.264911      2.268616
  C     -10.488841     -0.811275      2.080516
  C     -10.336932     -1.979923      2.798578
  C      -9.281166     -2.119591      3.728278
  C      -8.381278     -1.091609      3.923024
  C      -8.507016      0.120615      3.198776
  H      -2.433075      1.544338      2.530140
  H      -1.052919      0.595453      3.116511
  H      -3.266216     -0.843379      4.108291
  H      -2.280060     -1.281063      2.731894
  H      -5.681219      1.756049      0.321786
  H      -7.758129     -2.342563      0.166810
  H      -7.391342     -4.538317      1.306365
  H      -5.502727     -4.813508      2.906992
  H      -3.964966     -2.934380      3.364105
  H      -5.023694      5.449337      6.204717
  H      -3.743363      6.539524      6.774108
  H      -4.665778      7.252679      4.593578
  H      -2.966896      6.754675      4.369715
  H      -7.205170      4.824791      1.890498
  H      -3.539044      3.075891     -0.268136
  H      -1.096993      2.951788      0.235948
  H      -0.215963      3.819908      2.395016
  H      -1.739326      4.936730      4.002454
  H      -7.171519      1.711279      6.125909
  H      -6.887732      3.124574      5.090308
  H      -5.551690      1.605615      3.557012
  H      -6.128990      0.213929      4.489829
  H      -9.032636      3.320905      1.239029
  H     -11.297808     -0.679142      1.360557
  H     -11.037660     -2.803992      2.652267
  H      -9.171675     -3.051309      4.285529
  H      -7.562246     -1.217402      4.631432
86
Coordinates from ORCA-job orca E -6030.433291589778
  N      -2.233650      1.451333      4.600680
  Mo     -3.452240      2.914060      5.224254
  N      -5.147258      2.251822      5.985403
  C      -5.121222      1.837798      7.393133
  C      -3.743907      1.296252      7.726280
  N      -2.719398      2.218728      7.156152
  C      -1.429971      1.521105      6.887559
  C      -1.558980      0.677023      5.634746
  C      -2.502615      3.389365      8.064532
  C      -2.132925      4.604947      7.219337
  N      -3.059651      4.653218      6.103808
  H      -0.546633      0.371328      5.303868
  H      -2.095337     -0.267930      5.868886
  H      -0.676371      2.305091      6.727445
  H      -1.131232      0.920048      7.765099
  H      -2.196855      5.512478      7.844659
  H      -1.085332      4.533174      6.870399
  H      -3.455985      3.590354      8.571388
  H      -1.747829      3.128307      8.827142
  H      -5.861907      1.041880      7.590208
  H      -5.384603      2.679184      8.066577
  H      -3.612214      0.317033      7.246270
  H      -3.585675      1.179959      8.812429
  C      -2.096362      0.842802      3.282791
  C      -2.901438     -0.466398      3.093181
  C      -4.116392     -0.387819      2.198115
  N      -4.375130      0.748688      1.574771
  C      -5.461527      0.802867      0.755010
  N      -6.304276     -0.172602      0.482783
  C      -6.074395     -1.358555      1.125761
  C      -6.963200     -2.438637      0.907184
  C      -6.772916     -3.637217      1.563210
  C      -5.690922     -3.802412      2.457894
  C      -4.805011     -2.766158      2.684363
  C      -4.973616     -1.524087      2.023902
  C      -3.997158      5.760393      6.015683
  C      -4.000214      6.384178      4.613676
  C      -4.453631      5.420226      3.548870
  N      -5.753234      5.479763      3.194961
  C      -6.124155      4.789080      2.100133
  N      -5.340844      4.143067      1.243734
  C      -4.018461      4.069031      1.571131
  C      -3.104590      3.490062      0.660707
  C      -1.750854      3.435767      0.958732
  C      -1.261835      3.926680      2.180148
  C      -2.132782      4.496490      3.106375
  C      -3.522234      4.626768      2.803124
  C      -6.472808      2.121340      5.371789
  C      -6.381437      1.215021      4.138122
  C      -7.605113      1.214059      3.280795
  N      -7.804827      2.307751      2.554631
  C      -8.868153      2.328173      1.719096
  N      -9.748590      1.366972      1.508764
  C      -9.579580      0.234626      2.258199
  C     -10.487966     -0.839974      2.093192
  C     -10.355449     -1.985340      2.851835
  C      -9.315959     -2.101154      3.802837
  C      -8.408873     -1.075381      3.974437
  C      -8.511504      0.110340      3.204515
  H      -2.404270      1.562754      2.515868
  H      -1.026219      0.614404      3.107949
  H      -3.221903     -0.848278      4.076940
  H      -2.250807     -1.257564      2.681465
  H      -5.646389      1.778549      0.295483
  H      -7.801227     -2.280286      0.227127
  H      -7.468535     -4.462508      1.401214
  H      -5.556717     -4.755651      2.972176
  H      -3.972244     -2.903441      3.375353
  H      -5.035199      5.427869      6.213684
  H      -3.757359      6.521863      6.780280
  H      -4.701415      7.231306      4.605978
  H      -2.994184      6.762869      4.381936
  H      -7.193125      4.796829      1.868156
  H      -3.497034      3.099926     -0.278508
  H      -1.056679      2.998246      0.238195
  H      -0.196153      3.865947      2.405612
  H      -1.739872      4.956493      4.011870
  H      -7.171544      1.676268      6.102073
  H      -6.892859      3.098777      5.079051
  H      -5.545955      1.607733      3.535974
  H      -6.108177      0.199145      4.453254
  H      -8.987651      3.254435      1.144591
  H     -11.286050     -0.725472      1.358167
  H     -11.058148     -2.810272      2.720668
  H      -9.224986     -3.012877      4.395477
  H      -7.600960     -1.182673      4.698663
86
Coordinates from ORCA-job orca E -6030.433371828317
  N      -2.250547      1.447137      4.613320
  Mo     -3.450758      2.927904      5.230613
  N      -5.147514      2.279655      5.999564
  C      -5.119364      1.893290      7.414627
  C      -3.749147      1.332919      7.746678
  N      -2.714824      2.237779      7.166279
  C      -1.435544      1.522548      6.895232
  C      -1.581620      0.671060      5.649557
  C      -2.477326      3.410843      8.066443
  C      -2.110914      4.620993      7.211700
  N      -3.048554      4.666541      6.105938
  H      -0.575123      0.349083      5.316206
  H      -2.130060     -0.264692      5.892762
  H      -0.673830      2.296444      6.724390
  H      -1.138586      0.924798      7.775614
  H      -2.166220      5.531689      7.833247
  H      -1.066843      4.544102      6.853288
  H      -3.421592      3.620736      8.586424
  H      -1.713658      3.147312      8.819110
  H      -5.874446      1.117147      7.634208
  H      -5.358462      2.754057      8.072306
  H      -3.634212      0.349601      7.270861
  H      -3.587907      1.220680      8.832792
  C      -2.126512      0.829840      3.298781
  C      -2.936382     -0.478593      3.123210
  C      -4.139365     -0.409907      2.211238
  N      -4.409857      0.729074      1.597789
  C      -5.487354      0.774298      0.765839
  N      -6.308706     -0.212715      0.470537
  C      -6.064073     -1.403001      1.100118
  C      -6.924908     -2.499197      0.851021
  C      -6.716515     -3.703955      1.490117
  C      -5.646823     -3.858426      2.401420
  C      -4.788942     -2.806116      2.658629
  C      -4.973927     -1.558891      2.012544
  C      -3.978736      5.779441      6.014150
  C      -3.978443      6.392383      4.607943
  C      -4.449087      5.424524      3.553895
  N      -5.751249      5.494141      3.208946
  C      -6.135873      4.800395      2.121409
  N      -5.365451      4.139623      1.263793
  C      -4.041587      4.054734      1.582702
  C      -3.138886      3.462476      0.670002
  C      -1.783147      3.398195      0.958805
  C      -1.281362      3.890233      2.173969
  C      -2.141602      4.472214      3.103672
  C      -3.531467      4.615967      2.807886
  C      -6.473682      2.149458      5.388274
  C      -6.386600      1.239095      4.157377
  C      -7.613893      1.240665      3.304342
  N      -7.835987      2.352699      2.613325
  C      -8.904198      2.382119      1.784457
  N      -9.776042      1.417329      1.556349
  C      -9.585430      0.266081      2.270768
  C     -10.486699     -0.811519      2.087476
  C     -10.331137     -1.978639      2.807206
  C      -9.272060     -2.115498      3.733601
  C      -8.372939     -1.086001      3.923891
  C      -8.502638      0.124807      3.198052
  H      -2.439954      1.545953      2.530733
  H      -1.058559      0.597646      3.115276
  H      -3.274959     -0.838840      4.109249
  H      -2.284530     -1.281276      2.737359
  H      -5.683630      1.752238      0.315691
  H      -7.755059     -2.349364      0.159476
  H      -7.386319     -4.544408      1.300023
  H      -5.499421     -4.816440      2.902972
  H      -3.965017     -2.934810      3.361678
  H      -5.018395      5.453250      6.213713
  H      -3.734262      6.543091      6.775027
  H      -4.667690      7.249237      4.594434
  H      -2.968224      6.754689      4.368402
  H      -7.205883      4.819601      1.895306
  H      -3.540965      3.071376     -0.264698
  H      -1.098217      2.950670      0.235592
  H      -0.214895      3.821363      2.393012
  H      -1.737311      4.936538      4.002044
  H      -7.170585      1.704759      6.120641
  H      -6.894481      3.126095      5.094133
  H      -5.550709      1.624699      3.550547
  H      -6.116708      0.223880      4.476783
  H      -9.037534      3.321174      1.234437
  H     -11.298117     -0.681608      1.369876
  H     -11.031497     -2.803697      2.664692
  H      -9.159852     -3.046020      4.292314
  H      -7.551510     -1.209396      4.629993
86
Coordinates from ORCA-job orca E -6030.433407442143
  N      -2.264504      1.443328      4.622084
  Mo     -3.450402      2.937723      5.234791
  N      -5.148552      2.301107      6.010225
  C      -5.118408      1.934594      7.430196
  C      -3.753722      1.360249      7.761469
  N      -2.712240      2.251562      7.173131
  C      -1.440945      1.522838      6.900284
  C      -1.600031      0.665930      5.660053
  C      -2.458927      3.426369      8.066782
  C      -2.093948      4.631778      7.204457
  N      -3.039582      4.676448      6.105892
  H      -0.598004      0.331898      5.325009
  H      -2.157298     -0.262885      5.909920
  H      -0.673112      2.288837      6.721156
  H      -1.145255      0.927698      7.782856
  H      -2.141280      5.545209      7.822660
  H      -1.052725      4.549256      6.838910
  H      -3.396218      3.643525      8.596254
  H      -1.689068      3.160649      8.812229
  H      -5.883564      1.173226      7.665794
  H      -5.339728      2.808615      8.076411
  H      -3.651372      0.373782      7.289369
  H      -3.590278      1.251456      8.847618
  C      -2.149036      0.820619      3.309776
  C      -2.962919     -0.486649      3.143377
  C      -4.157195     -0.423434      2.219526
  N      -4.436897      0.718550      1.616043
  C      -5.508847      0.759538      0.776742
  N      -6.315560     -0.234329      0.464471
  C      -6.059965     -1.428707      1.082066
  C      -6.901922     -2.534429      0.811279
  C      -6.680313     -3.744318      1.436252
  C      -5.617970     -3.893940      2.356949
  C      -4.778976     -2.832094      2.635933
  C      -4.975925     -1.580357      2.002323
  C      -3.964105      5.793920      6.012731
  C      -3.964589      6.398360      4.603251
  C      -4.445435      5.427116      3.556715
  N      -5.748797      5.503684      3.216139
  C      -6.141421      4.808497      2.132794
  N      -5.378814      4.137662      1.275474
  C      -4.054403      4.045431      1.590119
  C      -3.158449      3.443915      0.677041
  C      -1.801680      3.373059      0.960849
  C      -1.292389      3.866623      2.171862
  C      -2.146217      4.457153      3.102812
  C      -3.536131      4.609276      2.811022
  C      -6.474998      2.168510      5.400522
  C      -6.390404      1.250962      4.174850
  C      -7.618731      1.252968      3.322691
  N      -7.854468      2.375910      2.653940
  C      -8.924730      2.410856      1.828067
  N      -9.790745      1.443892      1.587562
  C      -9.586847      0.281286      2.279377
  C     -10.483228     -0.798158      2.083433
  C     -10.313533     -1.978412      2.777913
  C      -9.242960     -2.127860      3.689054
  C      -8.349336     -1.096048      3.892485
  C      -8.495685      0.129849      3.195466
  H      -2.465909      1.534452      2.541158
  H      -1.082654      0.585558      3.120422
  H      -3.314815     -0.831359      4.130460
  H      -2.311096     -1.297685      2.776056
  H      -5.713497      1.739848      0.335304
  H      -7.727514     -2.388520      0.113441
  H      -7.332650     -4.593810      1.226634
  H      -5.460985     -4.855993      2.847737
  H      -3.960314     -2.956760      3.345804
  H      -5.004423      5.473094      6.217154
  H      -3.713249      6.559885      6.769155
  H      -4.647517      7.260210      4.585659
  H      -2.952502      6.751600      4.357904
  H      -7.211822      4.835407      1.909197
  H      -3.566081      3.051737     -0.254815
  H      -1.122445      2.918557      0.236603
  H      -0.225602      3.792692      2.387584
  H      -1.734827      4.925337      3.996062
  H      -7.170991      1.726932      6.135675
  H      -6.896257      3.143461      5.101692
  H      -5.553178      1.629221      3.564787
  H      -6.123717      0.237115      4.500667
  H      -9.065974      3.357796      1.293773
  H     -11.302415     -0.659021      1.376483
  H     -11.012062     -2.803633      2.627379
  H      -9.117627     -3.069670      4.225593
  H      -7.519990     -1.229184      4.587375
86
Coordinates from ORCA-job orca E -6030.433555325160
  N      -2.249402      1.449952      4.609188
  Mo     -3.452982      2.926838      5.227298
  N      -5.150590      2.275200      5.992334
  C      -5.124302      1.883510      7.406046
  C      -3.753868      1.324026      7.738737
  N      -2.719703      2.231487      7.162512
  C      -1.439019      1.518300      6.892726
  C      -1.581009      0.671139      5.643543
  C      -2.485798      3.402351      8.066279
  C      -2.115682      4.614313      7.215912
  N      -3.049096      4.662964      6.106741
  H      -0.573369      0.352215      5.310743
  H      -2.128185     -0.266457      5.882370
  H      -0.677125      2.293199      6.727481
  H      -1.144591      0.917285      7.771691
  H      -2.172798      5.523409      7.839616
  H      -1.070442      4.538066      6.860841
  H      -3.432433      3.611419      8.582278
  H      -1.725521      3.137167      8.821826
  H      -5.878210      1.104980      7.621098
  H      -5.366584      2.741092      8.066655
  H      -3.637202      0.341980      7.260669
  H      -3.594224      1.209115      8.824813
  C      -2.126441      0.834972      3.293288
  C      -2.936963     -0.473053      3.116673
  C      -4.138219     -0.403770      2.202556
  N      -4.400658      0.732280      1.580288
  C      -5.477521      0.778569      0.747722
  N      -6.305904     -0.204715      0.459943
  C      -6.069428     -1.391974      1.098239
  C      -6.938611     -2.483473      0.858030
  C      -6.739191     -3.684667      1.506554
  C      -5.669720     -3.840385      2.417847
  C      -4.803759     -2.792611      2.666547
  C      -4.980045     -1.548812      2.011503
  C      -3.981629      5.774078      6.016924
  C      -3.983026      6.388146      4.611353
  C      -4.446788      5.418805      3.555553
  N      -5.747829      5.484370      3.204942
  C      -6.124979      4.792661      2.113509
  N      -5.348085      4.137005      1.257604
  C      -4.025407      4.056257      1.582021
  C      -3.116478      3.470112      0.671357
  C      -1.761835      3.410615      0.965458
  C      -1.266833      3.902224      2.183784
  C      -2.132983      4.478970      3.110831
  C      -3.522523      4.616355      2.810684
  C      -6.475402      2.142657      5.378534
  C      -6.380121      1.249463      4.135892
  C      -7.612236      1.242107      3.290200
  N      -7.842348      2.347823      2.592019
  C      -8.916623      2.367606      1.770743
  N      -9.786312      1.397888      1.555342
  C      -9.587324      0.252870      2.277587
  C     -10.485003     -0.829936      2.107759
  C     -10.321007     -1.990243      2.836669
  C      -9.257703     -2.114364      3.760009
  C      -8.361690     -1.079853      3.936848
  C      -8.498988      0.123374      3.199989
  H      -2.440305      1.552437      2.526655
  H      -1.058686      0.602947      3.108516
  H      -3.277676     -0.832289      4.102302
  H      -2.285219     -1.276655      2.732476
  H      -5.667338      1.754581      0.290793
  H      -7.768372     -2.332493      0.166298
  H      -7.416670     -4.520774      1.324684
  H      -5.529198     -4.795582      2.926680
  H      -3.980325     -2.922219      3.370005
  H      -5.020738      5.445847      6.216406
  H      -3.738511      6.537549      6.778425
  H      -4.676548      7.241538      4.598153
  H      -2.974433      6.755690      4.373032
  H      -7.194164      4.807334      1.883174
  H      -3.513236      3.079720     -0.265886
  H      -1.072149      2.967464      0.244087
  H      -0.200937      3.837333      2.406758
  H      -1.734700      4.941470      4.012821
  H      -7.169047      1.682281      6.104275
  H      -6.904241      3.119695      5.097232
  H      -5.552930      1.654096      3.529652
  H      -6.094748      0.234440      4.442310
  H      -9.057187      3.302317      1.215138
  H     -11.300183     -0.709566      1.392779
  H     -11.017713     -2.819947      2.703647
  H      -9.139443     -3.039351      4.326598
  H      -7.536449     -1.193406      4.640186
86
Coordinates from ORCA-job orca E -6030.433651546478
  N      -2.238270      1.455959      4.597928
  Mo     -3.456696      2.917152      5.221776
  N      -5.154817      2.252940      5.975784
  C      -5.132985      1.838825      7.383509
  C      -3.758226      1.291642      7.718648
  N      -2.729502      2.212477      7.153967
  C      -1.441146      1.511998      6.887032
  C      -1.567923      0.674752      5.629354
  C      -2.511858      3.379090      8.067076
  C      -2.134845      4.596394      7.227806
  N      -3.056502      4.650389      6.108730
  H      -0.555419      0.368738      5.299265
  H      -2.106875     -0.270201      5.857299
  H      -0.683829      2.294014      6.735260
  H      -1.148925      0.904779      7.762458
  H      -2.199662      5.501721      7.856211
  H      -1.086051      4.523863      6.882808
  H      -3.466628      3.582207      8.570394
  H      -1.761251      3.112795      8.831986
  H      -5.877071      1.045769      7.579127
  H      -5.394131      2.681095      8.056606
  H      -3.629142      0.313544      7.235575
  H      -3.602723      1.171181      8.804721
  C      -2.107118      0.849643      3.278176
  C      -2.913525     -0.459186      3.089282
  C      -4.121418     -0.383828      2.184524
  N      -4.368415      0.746013      1.544880
  C      -5.450349      0.797399      0.719211
  N      -6.298329     -0.175512      0.454334
  C      -6.078586     -1.355550      1.111431
  C      -6.972565     -2.432867      0.900078
  C      -6.793092     -3.624901      1.570642
  C      -5.716637     -3.786679      2.472580
  C      -4.826046     -2.753073      2.692504
  C      -4.984027     -1.517364      2.017704
  C      -3.994818      5.757004      6.021416
  C      -3.994283      6.379258      4.619114
  C      -4.443452      5.411434      3.555674
  N      -5.742999      5.466572      3.198166
  C      -6.108204      4.776590      2.101409
  N      -5.320239      4.132820      1.246677
  C      -3.998624      4.063363      1.577252
  C      -3.079923      3.489378      0.668197
  C      -1.726659      3.441297      0.968465
  C      -1.241754      3.934611      2.190736
  C      -2.116920      4.501001      3.114613
  C      -3.506824      4.623039      2.810333
  C      -6.477661      2.120569      5.356902
  C      -6.371486      1.250859      4.098745
  C      -7.607293      1.232133      3.259347
  N      -7.834149      2.319556      2.532401
  C      -8.912462      2.322552      1.715971
  N      -9.784051      1.349180      1.525589
  C      -9.587330      0.222666      2.277276
  C     -10.483706     -0.864957      2.132797
  C     -10.321902     -2.005014      2.893684
  C      -9.264963     -2.101916      3.827527
  C      -8.369346     -1.063131      3.978955
  C      -8.501200      0.116939      3.204913
  H      -2.417796      1.571355      2.514028
  H      -1.037835      0.621210      3.098381
  H      -3.243299     -0.834372      4.072481
  H      -2.261271     -1.254139      2.687610
  H      -5.627203      1.769072      0.248339
  H      -7.806415     -2.277023      0.214384
  H      -7.493552     -4.447314      1.415198
  H      -5.590854     -4.734837      2.998184
  H      -3.997983     -2.887404      3.389641
  H      -5.033364      5.423456      6.215307
  H      -3.758464      6.517355      6.788205
  H      -4.695609      7.226261      4.607697
  H      -2.987988      6.757503      4.388202
  H      -7.176357      4.780661      1.866224
  H      -3.468878      3.098257     -0.271992
  H      -1.029339      3.006754      0.249192
  H      -0.176209      3.879083      2.417994
  H      -1.728340      4.960541      4.022202
  H      -7.169366      1.642176      6.072739
  H      -6.913832      3.099134      5.091926
  H      -5.555105      1.681131      3.496396
  H      -6.066914      0.235921      4.387052
  H      -9.053742      3.244520      1.139683
  H     -11.295478     -0.764872      1.410812
  H     -11.014674     -2.840495      2.777567
  H      -9.150927     -3.009841      4.421945
  H      -7.547268     -1.155754      4.689177
86
Coordinates from ORCA-job orca E -6030.433790315774
  N      -2.257059      1.452484      4.610644
  Mo     -3.453678      2.934656      5.228389
  N      -5.154670      2.288003      5.991191
  C      -5.130620      1.900311      7.405988
  C      -3.764118      1.331511      7.739359
  N      -2.724227      2.232940      7.164441
  C      -1.447352      1.512887      6.894527
  C      -1.593020      0.668597      5.643906
  C      -2.483820      3.401142      8.069858
  C      -2.107000      4.611969      7.220936
  N      -3.039649      4.666369      6.111699
  H      -0.587016      0.344948      5.310700
  H      -2.145116     -0.266550      5.881002
  H      -0.680727      2.283591      6.731524
  H      -1.157437      0.908753      7.772833
  H      -2.159640      5.520726      7.845522
  H      -1.062164      4.530781      6.865855
  H      -3.429301      3.615061      8.585943
  H      -1.725317      3.130584      8.825254
  H      -5.890234      1.128112      7.623607
  H      -5.365847      2.761583      8.064226
  H      -3.653831      0.349062      7.260585
  H      -3.605725      1.214932      8.825453
  C      -2.140514      0.836882      3.294294
  C      -2.954764     -0.469711      3.122271
  C      -4.148375     -0.404564      2.197791
  N      -4.408781      0.729367      1.571268
  C      -5.481268      0.772266      0.732800
  N      -6.306767     -0.212838      0.442806
  C      -6.071254     -1.398586      1.084240
  C      -6.936998     -2.492349      0.841498
  C      -6.738317     -3.692020      1.492967
  C      -5.673311     -3.844069      2.410135
  C      -4.811012     -2.794021      2.661667
  C      -4.986535     -1.551831      2.003465
  C      -3.969638      5.779852      6.023670
  C      -3.976361      6.385983      4.615100
  C      -4.443370      5.410897      3.565418
  N      -5.745891      5.475898      3.217423
  C      -6.125143      4.783778      2.127446
  N      -5.350028      4.127164      1.269974
  C      -4.026659      4.047060      1.591043
  C      -3.119555      3.461795      0.677945
  C      -1.763667      3.404769      0.967179
  C      -1.264948      3.898900      2.182759
  C      -2.129040      4.475566      3.112080
  C      -3.520309      4.609118      2.817762
  C      -6.477292      2.150755      5.373802
  C      -6.372377      1.271853      4.121999
  C      -7.608564      1.253957      3.282374
  N      -7.851751      2.357259      2.585364
  C      -8.930964      2.368812      1.770567
  N      -9.795133      1.392807      1.561432
  C      -9.582950      0.249710      2.283081
  C     -10.473937     -0.839669      2.119860
  C     -10.296059     -1.998697      2.847430
  C      -9.224969     -2.115067      3.762855
  C      -8.335554     -1.073887      3.933498
  C      -8.487222      0.128346      3.197828
  H      -2.456156      1.554608      2.528627
  H      -1.074020      0.602632      3.105195
  H      -3.307241     -0.816700      4.108196
  H      -2.303311     -1.280467      2.753258
  H      -5.670035      1.747217      0.273205
  H      -7.763495     -2.344300      0.145240
  H      -7.412676     -4.530130      1.308807
  H      -5.533486     -4.798166      2.921198
  H      -3.991205     -2.920436      3.369910
  H      -5.008707      5.455565      6.230078
  H      -3.719980      6.545421      6.780954
  H      -4.669998      7.239246      4.599194
  H      -2.968808      6.752373      4.370491
  H      -7.194601      4.798779      1.898567
  H      -3.518786      3.070524     -0.257861
  H      -1.075996      2.962161      0.243541
  H      -0.198102      3.836957      2.401893
  H      -1.728013      4.940935      4.011381
  H      -7.167047      1.674722      6.093123
  H      -6.915616      3.126692      5.103052
  H      -5.553245      1.692706      3.515941
  H      -6.072219      0.258248      4.418743
  H      -9.080699      3.302207      1.215169
  H     -11.294974     -0.725353      1.410622
  H     -10.987765     -2.833359      2.719419
  H      -9.095508     -3.039355      4.328118
  H      -7.504360     -1.181309      4.630800
86
Coordinates from ORCA-job orca E -6030.433921719226
  N      -2.281475      1.447171      4.624178
  Mo     -3.451266      2.953981      5.235470
  N      -5.155549      2.329555      6.009210
  C      -5.128210      1.972471      7.431567
  C      -3.771929      1.378382      7.763208
  N      -2.719184      2.256111      7.175570
  C      -1.456711      1.512461      6.901930
  C      -1.625565      0.660010      5.660020
  C      -2.451046      3.426085      8.071052
  C      -2.073754      4.628470      7.210086
  N      -3.019592      4.684569      6.112799
  H      -0.627744      0.315017      5.323536
  H      -2.193477     -0.262865      5.908055
  H      -0.679215      2.269190      6.724950
  H      -1.169108      0.912251      7.783685
  H      -2.110396      5.541574      7.829499
  H      -1.034053      4.535296      6.842831
  H      -3.384907      3.653430      8.602219
  H      -1.683462      3.150093      8.815052
  H      -5.905058      1.225443      7.674248
  H      -5.333013      2.854498      8.072001
  H      -3.683900      0.390843      7.290453
  H      -3.609942      1.267098      8.849367
  C      -2.180508      0.822111      3.311556
  C      -3.004933     -0.480522      3.156530
  C      -4.182633     -0.424330      2.211039
  N      -4.458758      0.715138      1.601852
  C      -5.521511      0.751233      0.750652
  N      -6.322198     -0.245488      0.431979
  C      -6.068781     -1.438208      1.053717
  C      -6.904345     -2.547241      0.776537
  C      -6.684756     -3.755318      1.405616
  C      -5.631181     -3.900060      2.337142
  C      -4.798855     -2.834866      2.622983
  C      -4.993873     -1.585011      1.985227
  C      -3.938780      5.806901      6.025263
  C      -3.955376      6.395432      4.610207
  C      -4.440588      5.412676      3.575425
  N      -5.745713      5.488877      3.236164
  C      -6.138930      4.795517      2.152670
  N      -5.377156      4.124706      1.293407
  C      -4.052474      4.032555      1.605726
  C      -3.157394      3.433942      0.689862
  C      -1.799264      3.366255      0.968913
  C      -1.286774      3.861676      2.177415
  C      -2.139413      4.450812      3.110933
  C      -3.531510      4.597285      2.825719
  C      -6.477960      2.184871      5.393711
  C      -6.375216      1.286534      4.155560
  C      -7.609348      1.268227      3.311980
  N      -7.868287      2.386449      2.644820
  C      -8.946132      2.405627      1.828656
  N      -9.801062      1.426452      1.597832
  C      -9.573601      0.267604      2.288755
  C     -10.456531     -0.824711      2.102919
  C     -10.262002     -2.002279      2.795320
  C      -9.179200     -2.136133      3.694519
  C      -8.298800     -1.091355      3.888561
  C      -8.470624      0.132189      3.193227
  H      -2.500152      1.536403      2.544579
  H      -1.117364      0.580270      3.112917
  H      -3.382361     -0.796756      4.143884
  H      -2.356312     -1.308161      2.822958
  H      -5.723699      1.730311      0.305383
  H      -7.723551     -2.405268      0.070420
  H      -7.331623     -4.607710      1.190893
  H      -5.476033     -4.860864      2.830945
  H      -3.987409     -2.955086      3.341841
  H      -4.978049      5.494384      6.247987
  H      -3.671575      6.578033      6.770805
  H      -4.641812      7.254451      4.589463
  H      -2.947208      6.750160      4.350742
  H      -7.209369      4.822767      1.929206
  H      -3.566834      3.042173     -0.241344
  H      -1.121659      2.913706      0.241887
  H      -0.218961      3.791987      2.389316
  H      -1.725595      4.922644      4.001197
  H      -7.167097      1.718362      6.119857
  H      -6.916343      3.156659      5.109016
  H      -5.550379      1.690176      3.544832
  H      -6.083795      0.275660      4.468913
  H      -9.103880      3.350103      1.294600
  H     -11.284954     -0.697670      1.404523
  H     -10.950090     -2.837496      2.652002
  H      -9.033756     -3.076296      4.228846
  H      -7.460009     -1.212262      4.574353
86
Coordinates from ORCA-job orca E -6030.433977547161
  N      -2.264971      1.451728      4.613307
  Mo     -3.455358      2.938804      5.229511
  N      -5.159154      2.297577      5.991968
  C      -5.136741      1.913057      7.407560
  C      -3.772504      1.339368      7.742302
  N      -2.728823      2.235910      7.166612
  C      -1.454961      1.509970      6.897274
  C      -1.604038      0.665790      5.646980
  C      -2.483484      3.403778      8.070956
  C      -2.100247      4.611653      7.220693
  N      -3.032173      4.669113      6.111104
  H      -0.599292      0.338092      5.313811
  H      -2.159791     -0.267061      5.884548
  H      -0.684436      2.276902      6.735052
  H      -1.168705      0.904185      7.775665
  H      -2.148663      5.521512      7.844046
  H      -1.055824      4.524718      6.865910
  H      -3.428450      3.622992      8.585796
  H      -1.727128      3.130382      8.827503
  H      -5.899469      1.144277      7.626472
  H      -5.368910      2.776335      8.064263
  H      -3.666144      0.355946      7.264599
  H      -3.614793      1.223340      8.828553
  C      -2.152400      0.834623      3.297413
  C      -2.967308     -0.472082      3.128296
  C      -4.156424     -0.409865      2.197713
  N      -4.418380      0.724296      1.572382
  C      -5.488117      0.765279      0.730397
  N      -6.308442     -0.222335      0.434438
  C      -6.070137     -1.409150      1.072992
  C      -6.930201     -2.505902      0.823490
  C      -6.729437     -3.706401      1.472739
  C      -5.667477     -3.856648      2.393781
  C      -4.810493     -2.803767      2.651633
  C      -4.988719     -1.560399      1.996374
  C      -3.960445      5.784360      6.024302
  C      -3.966454      6.387623      4.614669
  C      -4.436519      5.410063      3.568561
  N      -5.739217      5.478167      3.220635
  C      -6.121025      4.784794      2.132676
  N      -5.348240      4.122506      1.276888
  C      -4.024703      4.041121      1.596414
  C      -3.119365      3.452835      0.683289
  C      -1.763139      3.395173      0.970313
  C      -1.261834      3.891431      2.184069
  C      -2.123890      4.471383      3.113058
  C      -3.515477      4.605705      2.820904
  C      -6.481335      2.159960      5.373615
  C      -6.372502      1.296959      4.111459
  C      -7.614807      1.271333      3.281079
  N      -7.874597      2.374976      2.590641
  C      -8.960933      2.379735      1.785193
  N      -9.817634      1.396462      1.579434
  C      -9.588215      0.252459      2.294471
  C     -10.469228     -0.845356      2.133291
  C     -10.272581     -2.006352      2.852857
  C      -9.192312     -2.116262      3.758275
  C      -8.312566     -1.066618      3.926974
  C      -8.483344      0.137738      3.199033
  H      -2.470237      1.551782      2.532197
  H      -1.086416      0.600265      3.105416
  H      -3.326198     -0.812543      4.114252
  H      -2.315190     -1.285926      2.767662
  H      -5.679095      1.740754      0.272667
  H      -7.754224     -2.359463      0.123936
  H      -7.399720     -4.546746      1.283775
  H      -5.525857     -4.811620      2.902744
  H      -3.993017     -2.928685      3.362839
  H      -4.999766      5.462131      6.232317
  H      -3.708465      6.549802      6.780993
  H      -4.657126      7.243232      4.595732
  H      -2.957639      6.749809      4.369100
  H      -7.190380      4.802178      1.903735
  H      -3.520280      3.060033     -0.251167
  H      -1.077313      2.950000      0.246458
  H      -0.194803      3.828531      2.402102
  H      -1.720935      4.936608      4.011581
  H      -7.167487      1.670039      6.087141
  H      -6.926672      3.136197      5.115214
  H      -5.562780      1.733237      3.503834
  H      -6.058296      0.284298      4.396373
  H      -9.123467      3.314353      1.235492
  H     -11.297379     -0.736055      1.431555
  H     -10.956178     -2.847838      2.725865
  H      -9.047997     -3.042301      4.317061
  H      -7.474022     -1.168919      4.616287
86
Coordinates from ORCA-job orca E -6030.435904584445
  N      -2.250771      1.445570      4.608587
  Mo     -3.413557      2.959581      5.214221
  N      -5.148662      2.349883      5.931863
  C      -5.163227      1.947442      7.342867
  C      -3.821021      1.333914      7.696870
  N      -2.744485      2.214086      7.158468
  C      -1.480082      1.466472      6.907388
  C      -1.620155      0.639506      5.645992
  C      -2.490301      3.361418      8.085334
  C      -2.061740      4.570485      7.259370
  N      -2.971794      4.665558      6.134987
  H      -0.615356      0.298502      5.326559
  H      -2.194848     -0.286639      5.864017
  H      -0.691465      2.219609      6.769059
  H      -1.223865      0.846169      7.784931
  H      -2.100579      5.472741      7.894302
  H      -1.013383      4.463423      6.922225
  H      -3.439440      3.595619      8.585618
  H      -1.755273      3.058752      8.851639
  H      -5.950159      1.196778      7.537491
  H      -5.384936      2.808588      8.005759
  H      -3.728737      0.355914      7.205382
  H      -3.689616      1.196859      8.784214
  C      -2.148412      0.819410      3.296172
  C      -2.961379     -0.490929      3.144491
  C      -4.144288     -0.448544      2.204918
  N      -4.400358      0.670599      1.551145
  C      -5.464878      0.693054      0.701868
  N      -6.284060     -0.300618      0.423174
  C      -6.050020     -1.473061      1.089376
  C      -6.908123     -2.575427      0.858306
  C      -6.711544     -3.761174      1.535358
  C      -5.655540     -3.890889      2.466309
  C      -4.800595     -2.832262      2.706634
  C      -4.975094     -1.603559      2.023322
  C      -3.897945      5.784686      6.077399
  C      -3.952820      6.381454      4.667142
  C      -4.450663      5.400351      3.636682
  N      -5.760364      5.479852      3.314827
  C      -6.164665      4.815003      2.218039
  N      -5.410010      4.174536      1.329288
  C      -4.080499      4.084821      1.619473
  C      -3.192247      3.534994      0.666488
  C      -1.829032      3.479021      0.919234
  C      -1.302871      3.937534      2.136963
  C      -2.147462      4.478646      3.105108
  C      -3.546459      4.613369      2.850052
  C      -6.459246      2.239644      5.283546
  C      -6.351029      1.352560      4.038085
  C      -7.600602      1.304785      3.219057
  N      -7.877010      2.394927      2.513918
  C      -8.973110      2.379079      1.721737
  N      -9.825637      1.386854      1.543154
  C      -9.579850      0.257124      2.275047
  C     -10.455306     -0.849185      2.144101
  C     -10.241579     -1.996200      2.880967
  C      -9.149125     -2.083516      3.774271
  C      -8.274695     -1.025271      3.913843
  C      -8.463192      0.165130      3.167630
  H      -2.472782      1.529984      2.527779
  H      -1.083667      0.584316      3.098182
  H      -3.327560     -0.813188      4.133825
  H      -2.305877     -1.311007      2.805013
  H      -5.652303      1.658169      0.221322
  H      -7.727179     -2.444928      0.149832
  H      -7.380187     -4.605887      1.360502
  H      -5.516805     -4.834640      2.996573
  H      -3.987403     -2.941358      3.425294
  H      -4.930122      5.466981      6.324647
  H      -3.615141      6.551919      6.821357
  H      -4.647860      7.233712      4.667005
  H      -2.954237      6.747848      4.387679
  H      -7.238162      4.839559      2.010345
  H      -3.611691      3.173427     -0.272383
  H      -1.157363      3.065755      0.163834
  H      -0.230336      3.878483      2.327245
  H      -1.725108      4.925938      4.003902
  H      -7.173401      1.778860      5.988983
  H      -6.872075      3.223263      5.000610
  H      -5.545384      1.775429      3.415306
  H      -6.035671      0.346594      4.344318
  H      -9.147688      3.303793      1.159276
  H     -11.292675     -0.757783      1.450806
  H     -10.920496     -2.844552      2.776420
  H      -8.991384     -2.998938      4.346769
  H      -7.427169     -1.109415      4.594689
86
Coordinates from ORCA-job orca E -6030.437338069165
  N      -2.224460      1.470413      4.591294
  Mo     -3.366710      3.004255      5.188711
  N      -5.129639      2.416012      5.856385
  C      -5.181910      1.992089      7.260549
  C      -3.860197      1.345923      7.633757
  N      -2.756137      2.216097      7.138036
  C      -1.497750      1.453670      6.905297
  C      -1.621940      0.645589      5.631234
  C      -2.503009      3.341269      8.091652
  C      -2.035829      4.555773      7.295253
  N      -2.920396      4.684537      6.154596
  H      -0.614919      0.297555      5.326481
  H      -2.210126     -0.277178      5.826290
  H      -0.695324      2.196668      6.793936
  H      -1.269977      0.818731      7.780252
  H      -2.072454      5.448837      7.943114
  H      -0.983014      4.434871      6.977778
  H      -3.458162      3.582963      8.576587
  H      -1.789657      3.011811      8.867282
  H      -5.987797      1.254763      7.426528
  H      -5.400423      2.847256      7.931942
  H      -3.774733      0.375662      7.126105
  H      -3.757289      1.186282      8.721140
  C      -2.124123      0.844112      3.279253
  C      -2.934799     -0.467752      3.131105
  C      -4.112513     -0.430166      2.184863
  N      -4.357644      0.682327      1.515850
  C      -5.418897      0.701710      0.662655
  N      -6.243268     -0.289917      0.391966
  C      -6.018521     -1.456615      1.071680
  C      -6.880986     -2.557066      0.847937
  C      -6.693369     -3.736713      1.538196
  C      -5.642508     -3.861885      2.475559
  C      -4.783740     -2.804905      2.709285
  C      -4.948933     -1.582616      2.012332
  C      -3.848905      5.802377      6.117062
  C      -3.955975      6.360621      4.696548
  C      -4.481203      5.345690      3.712260
  N      -5.795616      5.433232      3.407615
  C      -6.221695      4.759564      2.325337
  N      -5.486275      4.099599      1.433715
  C      -4.153751      4.000911      1.705703
  C      -3.283188      3.441009      0.742539
  C      -1.915769      3.381529      0.972498
  C      -1.367712      3.844992      2.178113
  C      -2.194680      4.395652      3.156965
  C      -3.596950      4.537640      2.923234
  C      -6.426846      2.328118      5.178001
  C      -6.324790      1.408417      3.955334
  C      -7.587382      1.334767      3.157410
  N      -7.888429      2.407742      2.436211
  C      -9.000923      2.366932      1.667713
  N      -9.848768      1.364430      1.527839
  C      -9.578377      0.252965      2.278495
  C     -10.447561     -0.862656      2.191417
  C     -10.208714     -1.991142      2.948961
  C      -9.096267     -2.050717      3.819734
  C      -8.227678     -0.983095      3.916759
  C      -8.442437      0.188861      3.148893
  H      -2.452423      1.553290      2.511431
  H      -1.059436      0.610632      3.078278
  H      -3.306861     -0.784223      4.119861
  H      -2.276938     -1.289889      2.801441
  H      -5.598853      1.662481      0.170617
  H      -7.695596     -2.430142      0.133720
  H      -7.364792     -4.580286      1.368414
  H      -5.510533     -4.801099      3.015554
  H      -3.973908     -2.910756      3.432210
  H      -4.870343      5.488192      6.409932
  H      -3.537191      6.584735      6.833343
  H      -4.654892      7.209595      4.693076
  H      -2.968289      6.721620      4.373858
  H      -7.297851      4.790398      2.132646
  H      -3.719096      3.077036     -0.187849
  H      -1.258618      2.962346      0.207608
  H      -0.292222      3.785265      2.350620
  H      -1.753614      4.857532      4.039497
  H      -7.167262      1.901577      5.877924
  H      -6.806512      3.315688      4.864961
  H      -5.525673      1.809388      3.309447
  H      -6.010192      0.411281      4.289248
  H      -9.193444      3.279740      1.091972
  H     -11.300314     -0.793362      1.514535
  H     -10.882626     -2.846931      2.877648
  H      -8.918944     -2.952066      4.408622
  H      -7.365427     -1.044482      4.581547
86
Coordinates from ORCA-job orca E -6030.438109348612
  N      -2.242352      1.509901      4.531271
  Mo     -3.384336      3.038373      5.147523
  N      -5.146558      2.433846      5.804994
  C      -5.196698      1.973377      7.197909
  C      -3.875360      1.320749      7.555290
  N      -2.777082      2.210363      7.087312
  C      -1.511237      1.464120      6.845147
  C      -1.627109      0.676589      5.557589
  C      -2.545066      3.313937      8.071644
  C      -2.083292      4.550408      7.308102
  N      -2.950249      4.697607      6.155548
  H      -0.616797      0.345079      5.244889
  H      -2.203248     -0.256202      5.738856
  H      -0.714989      2.215872      6.748898
  H      -1.279766      0.816094      7.709369
  H      -2.133611      5.430361      7.972652
  H      -1.026573      4.442929      7.000922
  H      -3.506964      3.534009      8.553338
  H      -1.835457      2.973286      8.845840
  H      -6.001645      1.231407      7.345739
  H      -5.415640      2.811412      7.889922
  H      -3.784729      0.364922      7.022019
  H      -3.775080      1.132909      8.638420
  C      -2.158065      0.894906      3.212094
  C      -2.955383     -0.426006      3.070217
  C      -4.146992     -0.398251      2.140835
  N      -4.406925      0.709912      1.470449
  C      -5.487182      0.724188      0.641597
  N      -6.315703     -0.269371      0.392887
  C      -6.073854     -1.432917      1.071907
  C      -6.940234     -2.534906      0.872374
  C      -6.737791     -3.710306      1.565472
  C      -5.667098     -3.829814      2.480942
  C      -4.804157     -2.771292      2.690648
  C      -4.984497     -1.552995      1.990494
  C      -3.902409      5.794107      6.122770
  C      -4.007485      6.321862      4.692294
  C      -4.434720      5.264838      3.700528
  N      -5.735093      5.283299      3.322051
  C      -6.059570      4.602453      2.208570
  N      -5.238561      3.999312      1.351564
  C      -3.920349      3.967779      1.698707
  C      -2.966384      3.477620      0.779030
  C      -1.610922      3.490674      1.084509
  C      -1.158313      3.960265      2.324388
  C      -2.070660      4.444671      3.265645
  C      -3.465213      4.513305      2.954887
  C      -6.445342      2.350169      5.132835
  C      -6.368340      1.407468      3.925580
  C      -7.658932      1.312353      3.176717
  N      -7.999314      2.378231      2.465810
  C      -9.140596      2.327434      1.743435
  N      -9.984028      1.316837      1.638861
  C      -9.673122      0.209862      2.381185
  C     -10.533550     -0.914912      2.331447
  C     -10.254440     -2.037919      3.083314
  C      -9.109802     -2.082949      3.912425
  C      -8.248816     -1.006782      3.972277
  C      -8.503792      0.159389      3.207809
  H      -2.512742      1.605114      2.456898
  H      -1.094388      0.678022      2.986880
  H      -3.311705     -0.749336      4.062059
  H      -2.292944     -1.240612      2.731249
  H      -5.680819      1.682260      0.150051
  H      -7.770136     -2.412086      0.175333
  H      -7.413266     -4.554412      1.415758
  H      -5.523409     -4.765808      3.023441
  H      -3.979420     -2.872864      3.397059
  H      -4.916318      5.455657      6.418362
  H      -3.609781      6.593234      6.828671
  H      -4.747793      7.133725      4.653577
  H      -3.030038      6.727481      4.391189
  H      -7.124036      4.568751      1.954905
  H      -3.327863      3.110347     -0.181441
  H      -0.889499      3.126750      0.349864
  H      -0.092141      3.962586      2.554845
  H      -1.703799      4.931447      4.169224
  H      -7.185548      1.943943      5.844462
  H      -6.813828      3.337109      4.806949
  H      -5.594343      1.798886      3.245847
  H      -6.039091      0.418249      4.268709
  H      -9.361764      3.241910      1.180328
  H     -11.412044     -0.857073      1.687281
  H     -10.920938     -2.901278      3.039607
  H      -8.901781     -2.980030      4.497737
  H      -7.361988     -1.056476      4.604805
86
Coordinates from ORCA-job orca E -6030.427791875547
  N      -2.290408      1.517612      4.470074
  Mo     -3.468518      3.012011      5.119157
  N      -5.171308      2.343407      5.854987
  C      -5.156974      1.869394      7.244145
  C      -3.806185      1.261283      7.551021
  N      -2.765515      2.197927      7.048837
  C      -1.480229      1.499212      6.763066
  C      -1.609017      0.707418      5.475375
  C      -2.571363      3.312338      8.036607
  C      -2.199314      4.578927      7.269603
  N      -3.081981      4.683790      6.117346
  H      -0.597515      0.415487      5.127257
  H      -2.140454     -0.246670      5.674442
  H      -0.715725      2.280334      6.645720
  H      -1.196364      0.857708      7.615975
  H      -2.281474      5.455776      7.934948
  H      -1.146236      4.525872      6.943638
  H      -3.534423      3.476971      8.537428
  H      -1.828521      3.010874      8.795894
  H      -5.932648      1.102881      7.416593
  H      -5.376033      2.697130      7.947111
  H      -3.695946      0.311008      7.011898
  H      -3.665375      1.075236      8.629848
  C      -2.233879      0.909831      3.140177
  C      -3.013795     -0.425064      3.020485
  C      -4.237129     -0.402239      2.131385
  N      -4.520899      0.707687      1.474325
  C      -5.635996      0.729909      0.695205
  N      -6.478511     -0.256390      0.477338
  C      -6.212808     -1.422961      1.139596
  C      -7.097425     -2.515596      0.974528
  C      -6.878444     -3.692996      1.656909
  C      -5.769898     -3.824614      2.525391
  C      -4.887764     -2.775214      2.700119
  C      -5.085442     -1.553195      2.010894
  C      -4.130027      5.687085      6.041431
  C      -4.197044      6.174865      4.586796
  C      -4.372888      5.092297      3.525999
  N      -5.618055      4.899579      2.998800
  C      -5.692938      4.224507      1.827877
  N      -4.687866      3.824131      1.053081
  C      -3.426967      4.008267      1.541919
  C      -2.313497      3.739371      0.721470
  C      -1.012549      3.973341      1.169370
  C      -0.776136      4.454715      2.454943
  C      -1.857222      4.728719      3.313350
  C      -3.211226      4.562967      2.859740
  C      -6.474054      2.226932      5.224564
  C      -6.412584      1.289696      4.017725
  C      -7.731275      1.214600      3.334894
  N      -8.053487      2.325334      2.708731
  C      -9.204938      2.380935      2.027800
  N     -10.094068      1.413862      1.879846
  C      -9.803307      0.242543      2.538233
  C     -10.704699     -0.846914      2.438788
  C     -10.445003     -2.028302      3.104476
  C      -9.282638     -2.170268      3.897513
  C      -8.381423     -1.132950      4.005228
  C      -8.612621      0.089989      3.326695
  H      -2.638506      1.612693      2.401862
  H      -1.172873      0.726237      2.871733
  H      -3.334162     -0.754103      4.021530
  H      -2.356221     -1.233702      2.658845
  H      -5.850398      1.688673      0.215841
  H      -7.955811     -2.382522      0.315075
  H      -7.571751     -4.527459      1.536868
  H      -5.613185     -4.762242      3.061048
  H      -4.036161     -2.886553      3.372048
  H      -5.115998      5.245821      6.307178
  H      -3.956896      6.530851      6.734990
  H      -5.020384      6.895732      4.490541
  H      -3.255251      6.695388      4.355199
  H      -6.702525      3.991233      1.444382
  H      -2.505586      3.362965     -0.283392
  H      -0.169036      3.777886      0.504004
  H       0.243907      4.636711      2.795218
  H      -1.672198      5.245539      4.257264
  H      -7.191984      1.817869      5.954985
  H      -6.857469      3.208540      4.906092
  H      -5.679202      1.703553      3.316554
  H      -6.051144      0.299930      4.326214
  H      -9.377660      3.357416      1.555746
  H     -11.597475     -0.715850      1.825897
  H     -11.140377     -2.864912      3.020281
  H      -9.093232     -3.112385      4.414219
  H      -7.481285     -1.258336      4.606588
86
Coordinates from ORCA-job orca E -6030.439072344348
  N      -2.241142      1.509767      4.513433
  Mo     -3.386975      3.032247      5.133936
  N      -5.150269      2.416830      5.784726
  C      -5.202156      1.934087      7.170477
  C      -3.879997      1.282513      7.524756
  N      -2.786405      2.186751      7.073428
  C      -1.512644      1.453298      6.828564
  C      -1.618884      0.674647      5.532467
  C      -2.573828      3.282870      8.070350
  C      -2.120108      4.533479      7.325621
  N      -2.971980      4.683506      6.163823
  H      -0.605151      0.356883      5.216912
  H      -2.184262     -0.266017      5.706345
  H      -0.722450      2.212749      6.742016
  H      -1.277853      0.799370      7.687385
  H      -2.186230      5.405977      7.998691
  H      -1.059353      4.441540      7.025552
  H      -3.542251      3.485997      8.545862
  H      -1.866185      2.943221      8.846391
  H      -6.006369      1.189127      7.305097
  H      -5.425240      2.762801      7.872729
  H      -3.781276      0.334577      6.978870
  H      -3.784394      1.080130      8.605729
  C      -2.164989      0.911721      3.185195
  C      -2.958117     -0.412861      3.044138
  C      -4.162301     -0.390014      2.129671
  N      -4.432664      0.712782      1.454150
  C      -5.533753      0.725718      0.652293
  N      -6.370904     -0.267812      0.430517
  C      -6.115281     -1.427742      1.111479
  C      -6.988991     -2.529076      0.941039
  C      -6.774113     -3.699147      1.639513
  C      -5.682829     -3.814161      2.530792
  C      -4.812551     -2.756466      2.711669
  C      -5.005284     -1.543596      2.005542
  C      -3.967543      5.741715      6.113012
  C      -4.076367      6.250489      4.673041
  C      -4.412533      5.177568      3.659264
  N      -5.697753      5.113162      3.221963
  C      -5.918025      4.450836      2.072434
  N      -5.020575      3.939801      1.231750
  C      -3.722832      3.992293      1.628784
  C      -2.704696      3.593032      0.733246
  C      -1.367534      3.688205      1.089833
  C      -0.995442      4.163456      2.355385
  C      -1.972259      4.564831      3.267260
  C      -3.356938      4.530963      2.916582
  C      -6.453032      2.335155      5.116927
  C      -6.399158      1.381136      3.915857
  C      -7.712406      1.297419      3.199788
  N      -8.073521      2.376075      2.513586
  C      -9.245150      2.343904      1.834617
  N     -10.094685      1.337557      1.744017
  C      -9.759204      0.218041      2.454600
  C     -10.624370     -0.903235      2.414062
  C     -10.324776     -2.039627      3.136796
  C      -9.154871     -2.101736      3.928647
  C      -8.288266     -1.029366      3.978191
  C      -8.562832      0.149177      3.240984
  H      -2.534767      1.628012      2.444320
  H      -1.103663      0.706276      2.941681
  H      -3.305020     -0.741206      4.037993
  H      -2.294996     -1.223780      2.697139
  H      -5.730648      1.678907      0.152957
  H      -7.835098     -2.409193      0.263069
  H      -7.456655     -4.541438      1.514190
  H      -5.529425     -4.745810      3.078256
  H      -3.972009     -2.854504      3.400056
  H      -4.965472      5.366608      6.415942
  H      -3.715323      6.566837      6.805022
  H      -4.859759      7.021138      4.619646
  H      -3.119373      6.713080      4.388706
  H      -6.958892      4.331313      1.768242
  H      -3.005537      3.227949     -0.249223
  H      -0.596682      3.392337      0.374951
  H       0.058428      4.236638      2.627677
  H      -1.672161      5.054918      4.191494
  H      -7.197444      1.951147      5.836983
  H      -6.806014      3.322650      4.775753
  H      -5.640890      1.770423      3.220067
  H      -6.062234      0.391717      4.253608
  H      -9.487124      3.273035      1.304538
  H     -11.523589     -0.831951      1.800366
  H     -10.994676     -2.900801      3.098872
  H      -8.931336     -3.009373      4.491564
  H      -7.380585     -1.092118      4.579746
86
Coordinates from ORCA-job orca E -6030.434047436429
  N      -2.205561      1.489842      4.595368
  Mo     -3.308094      3.057531      5.178351
  N      -5.113503      2.509638      5.770155
  C      -5.226212      2.038776      7.155828
  C      -3.938870      1.339917      7.550547
  N      -2.796603      2.198606      7.133195
  C      -1.547319      1.419198      6.928174
  C      -1.643948      0.640205      5.634972
  C      -2.556518      3.283610      8.131740
  C      -2.019586      4.503535      7.392438
  N      -2.843596      4.688696      6.220638
  H      -0.631594      0.289442      5.351834
  H      -2.244127     -0.281486      5.793716
  H      -0.728373      2.149303      6.859363
  H      -1.360328      0.762539      7.796703
  H      -2.055861      5.381707      8.060641
  H      -0.958301      4.357898      7.114578
  H      -3.523643      3.537075      8.585442
  H      -1.884160      2.910669      8.923954
  H      -6.058579      1.321849      7.268003
  H      -5.443232      2.877930      7.847712
  H      -3.861250      0.389296      7.005744
  H      -3.882593      1.133229      8.633531
  C      -2.087083      0.877052      3.277743
  C      -2.897186     -0.433467      3.110621
  C      -4.033640     -0.405968      2.115462
  N      -4.217539      0.679861      1.386272
  C      -5.251941      0.694740      0.499660
  N      -6.102988     -0.281417      0.250986
  C      -5.935186     -1.424129      0.986925
  C      -6.824805     -2.507218      0.785237
  C      -6.693969     -3.660595      1.531233
  C      -5.675087     -3.775815      2.504237
  C      -4.791591     -2.735135      2.718569
  C      -4.898257     -1.540642      1.964379
  C      -3.761545      5.814008      6.190720
  C      -3.932934      6.321509      4.761772
  C      -4.493564      5.274722      3.825789
  N      -5.817726      5.406561      3.545433
  C      -6.281479      4.799454      2.447658
  N      -5.585300      4.144193      1.516216
  C      -4.254307      3.994271      1.752060
  C      -3.429683      3.437195      0.744118
  C      -2.061329      3.328001      0.928757
  C      -1.461512      3.750232      2.127320
  C      -2.240018      4.305383      3.138793
  C      -3.645019      4.479522      2.968468
  C      -6.386188      2.453312      5.044152
  C      -6.289941      1.427937      3.904087
  C      -7.552337      1.311237      3.107444
  N      -7.852198      2.337369      2.317769
  C      -8.974204      2.254605      1.562538
  N      -9.826163      1.249187      1.491520
  C      -9.554305      0.186631      2.307597
  C     -10.427803     -0.929024      2.294899
  C     -10.190954     -2.007673      3.122248
  C      -9.076350     -2.015812      3.992177
  C      -8.202864     -0.947934      4.016697
  C      -8.415055      0.172791      3.175419
  H      -2.400039      1.591979      2.510828
  H      -1.020295      0.643170      3.090930
  H      -3.312233     -0.736074      4.086274
  H      -2.230261     -1.263279      2.819945
  H      -5.380516      1.638880     -0.038280
  H      -7.614507     -2.387332      0.042222
  H      -7.386817     -4.490048      1.378851
  H      -5.588009     -4.694043      3.087855
  H      -4.006509     -2.832883      3.469519
  H      -4.770270      5.533394      6.552056
  H      -3.393818      6.615151      6.859765
  H      -4.647004      7.158520      4.759812
  H      -2.967808      6.693916      4.387288
  H      -7.358844      4.854351      2.280795
  H      -3.905716      3.117440     -0.182984
  H      -1.441987      2.910751      0.131716
  H      -0.382882      3.661032      2.264584
  H      -1.753209      4.749836      4.004969
  H      -7.182228      2.133184      5.738688
  H      -6.679444      3.433476      4.633028
  H      -5.479278      1.755080      3.233516
  H      -5.999450      0.457800      4.326108
  H      -9.168016      3.132491      0.936157
  H     -11.283119     -0.899704      1.618254
  H     -10.868208     -2.863767      3.106896
  H      -8.900556     -2.878509      4.636790
  H      -7.337972     -0.969403      4.680213
86
Coordinates from ORCA-job orca E -6030.441789616452
  N      -2.254781      1.516973      4.512909
  Mo     -3.361033      3.071318      5.132589
  N      -5.154782      2.491618      5.735068
  C      -5.248553      1.976138      7.106904
  C      -3.952550      1.280151      7.469979
  N      -2.826524      2.165479      7.070221
  C      -1.566374      1.409106      6.838351
  C      -1.664248      0.656557      5.528783
  C      -2.606470      3.226058      8.100474
  C      -2.089642      4.471919      7.394721
  N      -2.903497      4.681119      6.217125
  H      -0.650475      0.327278      5.224765
  H      -2.246891     -0.277557      5.676917
  H      -0.758367      2.152251      6.780588
  H      -1.362660      0.735400      7.689771
  H      -2.137077      5.333950      8.082804
  H      -1.026844      4.343256      7.117898
  H      -3.578203      3.450904      8.559148
  H      -1.928868      2.843716      8.883685
  H      -6.073006      1.248369      7.205506
  H      -5.466729      2.792547      7.824490
  H      -3.868007      0.346791      6.897322
  H      -3.886556      1.043129      8.546173
  C      -2.162565      0.923479      3.182390
  C      -2.952717     -0.402313      3.031817
  C      -4.118885     -0.403773      2.070227
  N      -4.338777      0.664125      1.324783
  C      -5.406798      0.650974      0.479088
  N      -6.257791     -0.335894      0.282315
  C      -6.050909     -1.461689      1.032962
  C      -6.937287     -2.556225      0.885916
  C      -6.767195     -3.693324      1.648305
  C      -5.710827     -3.780276      2.583651
  C      -4.830287     -2.727862      2.744447
  C      -4.976530     -1.549284      1.972096
  C      -3.854765      5.779007      6.197695
  C      -3.992684      6.289276      4.766632
  C      -4.403323      5.232638      3.764549
  N      -5.705271      5.264037      3.366933
  C      -6.006474      4.677109      2.201430
  N      -5.171193      4.141545      1.309119
  C      -3.858174      4.097405      1.661175
  C      -2.897459      3.671438      0.714707
  C      -1.544052      3.673216      1.022010
  C      -1.095686      4.087526      2.283893
  C      -2.012856      4.523144      3.241975
  C      -3.410459      4.570513      2.950428
  C      -6.437084      2.426766      5.030471
  C      -6.369032      1.385977      3.900261
  C      -7.661346      1.256521      3.154066
  N      -7.999347      2.281326      2.381327
  C      -9.152049      2.199470      1.675100
  N     -10.002060      1.190734      1.635335
  C      -9.689953      0.125485      2.433825
  C     -10.557878     -0.994459      2.452755
  C     -10.282048     -2.074997      3.264969
  C      -9.132444     -2.081582      4.088367
  C      -8.263324     -1.010149      4.081018
  C      -8.515051      0.113068      3.253852
  H      -2.516827      1.640487      2.434694
  H      -1.097685      0.714060      2.957291
  H      -3.337632     -0.711877      4.017062
  H      -2.277313     -1.220056      2.726882
  H      -5.565001      1.579552     -0.076268
  H      -7.755606     -2.457954      0.171365
  H      -7.457797     -4.531221      1.538645
  H      -5.592684     -4.685921      3.181126
  H      -4.016640     -2.804301      3.466798
  H      -4.857539      5.452905      6.541367
  H      -3.533223      6.592842      6.875308
  H      -4.751613      7.084810      4.736351
  H      -3.031062      6.721424      4.451017
  H      -7.065550      4.636820      1.935014
  H      -3.255967      3.362263     -0.267239
  H      -0.820057      3.354883      0.268819
  H      -0.029902      4.091705      2.516356
  H      -1.647700      4.976286      4.163433
  H      -7.222428      2.120464      5.742670
  H      -6.730865      3.402641      4.613098
  H      -5.587773      1.711238      3.197887
  H      -6.056751      0.421751      4.321500
  H      -9.373921      3.084460      1.067524
  H     -11.440963     -0.966416      1.812790
  H     -10.955301     -2.934274      3.274046
  H      -8.926718     -2.945986      4.721710
  H      -7.371657     -1.030645      4.708071
86
Coordinates from ORCA-job orca E -6030.421026070594
  N      -2.325397      1.496458      4.345546
  Mo     -3.437123      3.018936      5.053174
  N      -5.168766      2.363214      5.734284
  C      -5.184356      1.800113      7.089707
  C      -3.853897      1.137979      7.372983
  N      -2.781130      2.075231      6.945716
  C      -1.507779      1.365701      6.633459
  C      -1.653986      0.638131      5.313487
  C      -2.561125      3.118549      7.997322
  C      -2.132005      4.406186      7.310642
  N      -2.997624      4.618580      6.162855
  H      -0.651485      0.340615      4.944758
  H      -2.202619     -0.312691      5.479183
  H      -0.726151      2.134707      6.556179
  H      -1.241108      0.677465      7.455168
  H      -2.191120      5.243286      8.027684
  H      -1.077879      4.333984      6.990160
  H      -3.522747      3.288636      8.498885
  H      -1.837143      2.745703      8.742872
  H      -5.982265      1.045474      7.203105
  H      -5.391789      2.587431      7.841022
  H      -3.762425      0.224428      6.770514
  H      -3.732500      0.873278      8.437751
  C      -2.296589      0.897734      3.010633
  C      -3.059735     -0.458221      2.983617
  C      -4.314942     -0.570726      2.145667
  N      -4.665238      0.427250      1.356827
  C      -5.812644      0.302898      0.634914
  N      -6.630975     -0.724717      0.598248
  C      -6.293878     -1.779527      1.397502
  C      -7.142171     -2.912710      1.423878
  C      -6.843899     -3.981598      2.240811
  C      -5.690815     -3.959890      3.059633
  C      -4.845160     -2.867246      3.050081
  C      -5.123312     -1.754576      2.217954
  C      -4.029534      5.645807      6.163924
  C      -4.161461      6.194697      4.742255
  C      -4.374787      5.203406      3.617458
  N      -5.609314      5.060695      3.050291
  C      -5.641486      4.564550      1.791778
  N      -4.613895      4.307446      0.983927
  C      -3.366978      4.454057      1.516414
  C      -2.229005      4.340195      0.694675
  C      -0.944419      4.546753      1.201896
  C      -0.748556      4.860542      2.544291
  C      -1.857199      4.993090      3.400956
  C      -3.191079      4.826346      2.898436
  C      -6.461849      2.296612      5.072790
  C      -6.411199      1.331775      3.880568
  C      -7.730537      1.262680      3.188439
  N      -8.055038      2.371754      2.554929
  C      -9.215993      2.424090      1.884004
  N     -10.106113      1.456193      1.748289
  C      -9.809086      0.287922      2.406747
  C     -10.712245     -0.800948      2.317974
  C     -10.449544     -1.979625      2.986363
  C      -9.280139     -2.120472      3.769276
  C      -8.376751     -1.083588      3.865511
  C      -8.612661      0.137973      3.186390
  H      -2.727438      1.584545      2.274133
  H      -1.244920      0.715200      2.709125
  H      -3.342054     -0.722738      4.015155
  H      -2.387313     -1.271277      2.660555
  H      -6.079357      1.174470      0.033616
  H      -8.034818     -2.897315      0.797399
  H      -7.506962     -4.848248      2.265554
  H      -5.470680     -4.812950      3.703446
  H      -3.958430     -2.860516      3.684813
  H      -4.996641      5.208033      6.493753
  H      -3.807552      6.481508      6.854301
  H      -4.988749      6.918112      4.729532
  H      -3.229367      6.726063      4.495739
  H      -6.635082      4.361560      1.358530
  H      -2.388649      4.106346     -0.357461
  H      -0.082524      4.467713      0.536111
  H       0.257354      5.026446      2.931405
  H      -1.710444      5.384787      4.411196
  H      -7.219766      1.944460      5.792737
  H      -6.782116      3.285373      4.715508
  H      -5.665058      1.723447      3.179078
  H      -6.066611      0.341707      4.209433
  H      -9.399133      3.395510      1.405531
  H     -11.610290     -0.670737      1.712475
  H     -11.148005     -2.814666      2.912377
  H      -9.087244     -3.061302      4.287254
  H      -7.470398     -1.208189      4.458301
86
Coordinates from ORCA-job orca E -6030.435876246108
  N      -2.303736      1.493259      4.454298
  Mo     -3.418646      3.034087      5.102332
  N      -5.182346      2.418179      5.744092
  C      -5.242364      1.886164      7.111334
  C      -3.924517      1.217806      7.445812
  N      -2.828901      2.134914      7.030420
  C      -1.555520      1.407008      6.768947
  C      -1.667638      0.650167      5.460221
  C      -2.629269      3.201510      8.062275
  C      -2.163235      4.470535      7.358775
  N      -2.987906      4.657335      6.181131
  H      -0.654286      0.344006      5.130867
  H      -2.222974     -0.296392      5.627184
  H      -0.765634      2.167891      6.696351
  H      -1.318181      0.735492      7.613435
  H      -2.236037      5.327894      8.050445
  H      -1.099348      4.379967      7.074017
  H      -3.604147      3.392688      8.529738
  H      -1.933355      2.839107      8.839060
  H      -6.049242      1.139543      7.215804
  H      -5.467197      2.690052      7.840477
  H      -3.827314      0.290808      6.865099
  H      -3.834215      0.974428      8.518774
  C      -2.228814      0.901615      3.118342
  C      -3.023710     -0.425155      2.980120
  C      -4.204590     -0.426085      2.037798
  N      -4.428686      0.638516      1.289051
  C      -5.513059      0.628325      0.465720
  N      -6.374257     -0.350233      0.287832
  C      -6.164448     -1.472889      1.040596
  C      -7.068399     -2.555344      0.917592
  C      -6.905644     -3.685411      1.690331
  C      -5.833926     -3.779456      2.607973
  C      -4.933754     -2.739643      2.742724
  C      -5.075976     -1.564814      1.963090
  C      -4.001520      5.700761      6.138472
  C      -4.132010      6.189192      4.696676
  C      -4.313886      5.096804      3.660198
  N      -5.567641      4.853031      3.180816
  C      -5.657586      4.214940      1.999631
  N      -4.671963      3.889814      1.161758
  C      -3.403675      4.138364      1.591713
  C      -2.317180      3.955684      0.708773
  C      -1.016418      4.256227      1.097863
  C      -0.747712      4.738246      2.382245
  C      -1.797503      4.941012      3.286388
  C      -3.152809      4.677671      2.907274
  C      -6.465998      2.344048      5.053189
  C      -6.421950      1.298684      3.928275
  C      -7.741429      1.184696      3.235183
  N      -8.077275      2.220360      2.482173
  C      -9.251007      2.181293      1.817956
  N     -10.128113      1.193726      1.794119
  C      -9.816308      0.110718      2.573492
  C     -10.704150     -0.993516      2.605127
  C     -10.426286     -2.086844      3.400405
  C      -9.260187     -2.119979      4.199186
  C      -8.370170     -1.067090      4.176915
  C      -8.618751      0.063902      3.360665
  H      -2.601408      1.618243      2.378416
  H      -1.167644      0.701220      2.867910
  H      -3.395012     -0.730965      3.970098
  H      -2.355778     -1.244868      2.663123
  H      -5.677800      1.550768     -0.097921
  H      -7.898338     -2.449996      0.217878
  H      -7.617878     -4.508493      1.605913
  H      -5.720779     -4.679831      3.214253
  H      -4.109988     -2.822277      3.452596
  H      -4.979765      5.290224      6.463725
  H      -3.770324      6.548281      6.812237
  H      -4.984057      6.882010      4.632244
  H      -3.219248      6.740918      4.428755
  H      -6.664353      3.935411      1.663051
  H      -2.536493      3.593359     -0.295622
  H      -0.197231      4.122098      0.388122
  H       0.273889      4.979508      2.678757
  H      -1.596696      5.452405      4.227844
  H      -7.244457      2.046211      5.776480
  H      -6.760304      3.316472      4.631134
  H      -5.661962      1.615365      3.200083
  H      -6.102374      0.333696      4.342970
  H      -9.463361      3.088666      1.239879
  H     -11.601822     -0.944654      1.987108
  H     -11.108860     -2.938155      3.414294
  H      -9.055856     -2.993515      4.820135
  H      -7.462198     -1.110358      4.779387
86
Coordinates from ORCA-job orca E -6030.443172336526
  N      -2.225747      1.522325      4.554740
  Mo     -3.348211      3.072139      5.154293
  N      -5.150696      2.488356      5.729767
  C      -5.265826      1.959853      7.097101
  C      -3.964531      1.279844      7.482132
  N      -2.837277      2.180906      7.105471
  C      -1.564921      1.436693      6.894361
  C      -1.633834      0.675601      5.585289
  C      -2.645592      3.249933      8.134445
  C      -2.114598      4.496361      7.429158
  N      -2.898566      4.694898      6.229892
  H      -0.610540      0.361973      5.298013
  H      -2.202535     -0.267562      5.730683
  H      -0.765305      2.189345      6.844785
  H      -1.365203      0.768508      7.751292
  H      -2.174779      5.366661      8.105844
  H      -1.045528      4.363414      7.177820
  H      -3.627833      3.472004      8.571817
  H      -1.982225      2.876363      8.933800
  H      -6.083821      1.222152      7.173745
  H      -5.509300      2.768392      7.815788
  H      -3.859257      0.351031      6.905691
  H      -3.914494      1.037777      8.558040
  C      -2.114446      0.926368      3.226539
  C      -2.897720     -0.394399      3.043672
  C      -4.031828     -0.348798      2.053155
  N      -4.188676      0.743451      1.325776
  C      -5.234663      0.790457      0.455528
  N      -6.118748     -0.159777      0.218680
  C      -5.974132     -1.310660      0.949772
  C      -6.897418     -2.367588      0.758224
  C      -6.789918     -3.526330      1.500638
  C      -5.761248     -3.672936      2.458610
  C      -4.845799     -2.658784      2.662590
  C      -4.927852     -1.459781      1.912108
  C      -3.832993      5.812762      6.198895
  C      -3.980208      6.318275      4.764635
  C      -4.382496      5.207948      3.809249
  N      -5.703877      5.209165      3.467040
  C      -6.068715      4.564872      2.362354
  N      -5.284243      3.982081      1.447608
  C      -3.954636      3.966216      1.722703
  C      -3.055734      3.477717      0.739197
  C      -1.693460      3.494762      0.957773
  C      -1.164722      3.995189      2.165591
  C      -2.012026      4.488942      3.143850
  C      -3.423557      4.511360      2.953797
  C      -6.422314      2.426844      4.996608
  C      -6.358898      1.357041      3.885901
  C      -7.648339      1.221040      3.129652
  N      -7.992044      2.225695      2.323828
  C      -9.155471      2.113623      1.630033
  N     -10.000852      1.101970      1.629155
  C      -9.681269      0.063850      2.455458
  C     -10.548196     -1.055092      2.513872
  C     -10.268600     -2.107986      3.359625
  C      -9.115575     -2.086142      4.177802
  C      -8.246289     -1.014915      4.130201
  C      -8.502378      0.080511      3.267682
  H      -2.465301      1.648101      2.479106
  H      -1.046032      0.727039      3.012852
  H      -3.311212     -0.715085      4.013427
  H      -2.222368     -1.213401      2.741178
  H      -5.341607      1.735493     -0.086773
  H      -7.692759     -2.223638      0.025673
  H      -7.509466     -4.333993      1.357277
  H      -5.692294     -4.594465      3.039318
  H      -4.053555     -2.782108      3.401923
  H      -4.843263      5.514404      6.541847
  H      -3.486776      6.616943      6.877074
  H      -4.754995      7.099335      4.721275
  H      -3.033295      6.772416      4.441206
  H      -7.140736      4.505003      2.174548
  H      -3.476803      3.110439     -0.197892
  H      -1.019283      3.127723      0.180803
  H      -0.086167      4.012904      2.329281
  H      -1.587134      4.982243      4.014429
  H      -7.229769      2.153870      5.697995
  H      -6.684373      3.398922      4.549872
  H      -5.567632      1.655009      3.180655
  H      -6.063361      0.401124      4.336465
  H      -9.398711      2.973711      0.998208
  H     -11.434864     -1.047661      1.878263
  H     -10.941558     -2.966944      3.399976
  H      -8.907577     -2.928113      4.839981
  H      -7.352042     -1.013831      4.753662
86
Coordinates from ORCA-job orca E -6030.443572686227
  N      -2.254521      1.523828      4.484094
  Mo     -3.391228      3.051142      5.122181
  N      -5.172657      2.428406      5.717557
  C      -5.260950      1.856931      7.069101
  C      -3.942511      1.196715      7.422210
  N      -2.843483      2.132064      7.053981
  C      -1.555087      1.422945      6.814887
  C      -1.623632      0.680026      5.494339
  C      -2.676637      3.185926      8.103052
  C      -2.177918      4.456063      7.422016
  N      -2.962310      4.664659      6.221502
  H      -0.597618      0.396962      5.185355
  H      -2.164667     -0.279248      5.636224
  H      -0.774593      2.195566      6.768384
  H      -1.328157      0.745919      7.657843
  H      -2.256688      5.311453      8.115189
  H      -1.106762      4.350287      7.168968
  H      -3.663864      3.375759      8.544220
  H      -2.003893      2.813958      8.895307
  H      -6.061133      1.098760      7.132451
  H      -5.515253      2.639161      7.812333
  H      -3.822213      0.284281      6.823138
  H      -3.875126      0.930386      8.491372
  C      -2.164934      0.938599      3.147239
  C      -2.933599     -0.397491      2.985212
  C      -4.101735     -0.392194      2.029177
  N      -4.300253      0.672094      1.271661
  C      -5.376819      0.675861      0.437747
  N      -6.256638     -0.289219      0.264116
  C      -6.071757     -1.411081      1.026951
  C      -6.990881     -2.481142      0.904483
  C      -6.846010     -3.612182      1.680750
  C      -5.780806     -3.717969      2.604004
  C      -4.867989     -2.689918      2.740282
  C      -4.989430     -1.516825      1.954954
  C      -3.920207      5.762282      6.181951
  C      -4.043708      6.282121      4.749282
  C      -4.352560      5.218829      3.711775
  N      -5.634870      5.190701      3.243598
  C      -5.851755      4.614249      2.057809
  N      -4.949441      4.147939      1.188073
  C      -3.652439      4.177173      1.593757
  C      -2.631865      3.812906      0.681422
  C      -1.296900      3.876173      1.043658
  C      -0.921432      4.305236      2.328050
  C      -1.895012      4.686375      3.246393
  C      -3.281316      4.648792      2.908072
  C      -6.451414      2.368805      5.006737
  C      -6.407827      1.297980      3.898987
  C      -7.715511      1.171904      3.178570
  N      -8.061454      2.190462      2.398739
  C      -9.240857      2.115052      1.735380
  N     -10.104590      1.117555      1.737420
  C      -9.780876      0.058336      2.538524
  C     -10.662594     -1.049154      2.600445
  C     -10.379178     -2.118458      3.424761
  C      -9.209154     -2.124863      4.218488
  C      -8.324658     -1.067275      4.165696
  C      -8.582687      0.043124      3.323638
  H      -2.548151      1.656848      2.413349
  H      -1.099292      0.759188      2.902425
  H      -3.312382     -0.721869      3.967074
  H      -2.250261     -1.203786      2.666299
  H      -5.518116      1.598235     -0.132952
  H      -7.814070     -2.368305      0.197883
  H      -7.565118     -4.428243      1.592075
  H      -5.681961     -4.618449      3.212624
  H      -4.048265     -2.781986      3.453825
  H      -4.924270      5.430481      6.515362
  H      -3.610094      6.578869      6.862285
  H      -4.839127      7.040965      4.705167
  H      -3.099618      6.774010      4.474086
  H      -6.895946      4.516115      1.748476
  H      -2.933411      3.500716     -0.318782
  H      -0.528328      3.600931      0.318184
  H       0.132217      4.358042      2.605725
  H      -1.591392      5.117675      4.198685
  H      -7.250365      2.103028      5.720216
  H      -6.713413      3.340550      4.562273
  H      -5.635182      1.597361      3.175729
  H      -6.101643      0.340831      4.340515
  H      -9.479352      2.998329      1.133422
  H     -11.563321     -1.019674      1.985639
  H     -11.061724     -2.969348      3.467464
  H      -8.999857     -2.978876      4.864497
  H      -7.416393     -1.089006      4.768351
86
Coordinates from ORCA-job orca E -6030.446389349438
  N      -2.244486      1.544702      4.471939
  Mo     -3.386395      3.065512      5.114086
  N      -5.182888      2.442713      5.661819
  C      -5.299052      1.820752      6.990165
  C      -3.985536      1.156471      7.355374
  N      -2.880244      2.103691      7.037387
  C      -1.585772      1.400005      6.811808
  C      -1.626523      0.683979      5.475599
  C      -2.736481      3.136384      8.111061
  C      -2.204256      4.414030      7.467884
  N      -2.951195      4.654543      6.246933
  H      -0.593469      0.413470      5.178794
  H      -2.164624     -0.281040      5.586899
  H      -0.804822      2.173259      6.797611
  H      -1.376070      0.705820      7.645140
  H      -2.293239      5.257524      8.173767
  H      -1.127406      4.299808      7.244988
  H      -3.735006      3.326963      8.525587
  H      -2.090804      2.743903      8.915949
  H      -6.095152      1.055876      7.006139
  H      -5.578603      2.574456      7.753236
  H      -3.847634      0.262056      6.733444
  H      -3.941617      0.859533      8.417693
  C      -2.139994      0.977854      3.130608
  C      -2.902955     -0.360576      2.968140
  C      -4.080793     -0.362847      2.022319
  N      -4.282694      0.688856      1.248070
  C      -5.371257      0.684654      0.430068
  N      -6.264100     -0.273805      0.291584
  C      -6.075007     -1.383141      1.070535
  C      -7.001850     -2.449887      0.979408
  C      -6.845125     -3.573258      1.764460
  C      -5.763481     -3.672314      2.669144
  C      -4.845389     -2.645870      2.777329
  C      -4.976181     -1.482305      1.979626
  C      -3.891077      5.766591      6.206316
  C      -4.017332      6.265419      4.766737
  C      -4.312562      5.178797      3.750482
  N      -5.608160      5.089343      3.323723
  C      -5.840469      4.464401      2.166310
  N      -4.947646      3.992127      1.288029
  C      -3.640304      4.094100      1.647574
  C      -2.633270      3.729804      0.719738
  C      -1.290241      3.870877      1.031085
  C      -0.891212      4.383214      2.276907
  C      -1.852105      4.766140      3.209151
  C      -3.245476      4.643016      2.923497
  C      -6.447162      2.413339      4.925269
  C      -6.407505      1.345813      3.812397
  C      -7.726238      1.199895      3.117467
  N      -8.100252      2.207852      2.338334
  C      -9.295021      2.114089      1.706566
  N     -10.150617      1.110341      1.742319
  C      -9.798145      0.060923      2.544615
  C     -10.674517     -1.047870      2.648263
  C     -10.363797     -2.104506      3.478878
  C      -9.166594     -2.099712      4.231619
  C      -8.287671     -1.039998      4.138046
  C      -8.577595      0.061954      3.294148
  H      -2.526353      1.699352      2.401928
  H      -1.072415      0.806508      2.887592
  H      -3.272773     -0.688592      3.952890
  H      -2.216640     -1.161991      2.644092
  H      -5.516697      1.598909     -0.151969
  H      -7.835422     -2.344087      0.283839
  H      -7.564094     -4.390885      1.693713
  H      -5.655269     -4.567024      3.284611
  H      -4.011856     -2.733619      3.475266
  H      -4.897944      5.452702      6.550151
  H      -3.563090      6.584470      6.876183
  H      -4.826102      7.007667      4.710368
  H      -3.080260      6.768272      4.481702
  H      -6.889555      4.333471      1.885589
  H      -2.953357      3.352838     -0.251721
  H      -0.534170      3.591127      0.294334
  H       0.167613      4.496850      2.513289
  H      -1.539886      5.254195      4.133416
  H      -7.263121      2.161539      5.624009
  H      -6.681445      3.392112      4.481463
  H      -5.648384      1.653447      3.079218
  H      -6.086612      0.391696      4.249305
  H      -9.559311      2.986682      1.100053
  H     -11.595452     -1.027107      2.063738
  H     -11.046939     -2.952333      3.560262
  H      -8.935851     -2.943633      4.883856
  H      -7.362440     -1.050925      4.714152
86
Coordinates from ORCA-job orca E -6030.448881822615
  N      -2.236168      1.570432      4.503519
  Mo     -3.392710      3.085524      5.131514
  N      -5.193423      2.459473      5.663647
  C      -5.322592      1.813675      6.980260
  C      -4.006670      1.161006      7.357816
  N      -2.902514      2.117891      7.060744
  C      -1.603089      1.419187      6.848979
  C      -1.621614      0.709097      5.509151
  C      -2.770473      3.151129      8.135167
  C      -2.206422      4.420751      7.498001
  N      -2.926602      4.669828      6.259788
  H      -0.581165      0.455175      5.224154
  H      -2.148723     -0.263665      5.603775
  H      -0.825680      2.195793      6.845402
  H      -1.399398      0.724321      7.683116
  H      -2.294964      5.268178      8.198309
  H      -1.126883      4.288489      7.298435
  H      -3.775010      3.352135      8.529763
  H      -2.143515      2.754911      8.952865
  H      -6.109139      1.038942      6.970495
  H      -5.625123      2.553831      7.747402
  H      -3.851089      0.274993      6.728633
  H      -3.973912      0.853759      8.417581
  C      -2.094457      1.021316      3.159036
  C      -2.859823     -0.309774      2.964889
  C      -4.004220     -0.288643      1.978587
  N      -4.146856      0.761096      1.187724
  C      -5.208550      0.782694      0.335637
  N      -6.129570     -0.147117      0.181542
  C      -5.998629     -1.255397      0.973940
  C      -6.954708     -2.294555      0.863354
  C      -6.850751     -3.418925      1.656070
  C      -5.797478     -3.545030      2.590272
  C      -4.854613     -2.544183      2.721015
  C      -4.930024     -1.381234      1.915371
  C      -3.821880      5.817680      6.216999
  C      -3.943710      6.290869      4.770296
  C      -4.309253      5.178324      3.804962
  N      -5.625843      5.161488      3.419406
  C      -5.943595      4.513652      2.301356
  N      -5.117741      3.935293      1.415752
  C      -3.794198      3.982197      1.718127
  C      -2.847587      3.514257      0.770170
  C      -1.488111      3.602577      1.016014
  C      -1.005225      4.165778      2.212359
  C      -1.902326      4.647806      3.157728
  C      -3.310014      4.571298      2.944367
  C      -6.444923      2.431188      4.908000
  C      -6.394303      1.330940      3.824166
  C      -7.698425      1.157189      3.109120
  N      -8.056140      2.127565      2.274796
  C      -9.236924      1.995640      1.622047
  N     -10.090423      0.992298      1.688495
  C      -9.753237     -0.018441      2.544878
  C     -10.631533     -1.122176      2.680612
  C     -10.337308     -2.140209      3.563407
  C      -9.152577     -2.101356      4.334984
  C      -8.272464     -1.045348      4.211048
  C      -8.547541      0.020380      3.316030
  H      -2.462165      1.750948      2.429985
  H      -1.021227      0.853133      2.940815
  H      -3.266795     -0.639115      3.934618
  H      -2.170515     -1.116191      2.660625
  H      -5.304048      1.694734     -0.259813
  H      -7.765449     -2.168617      0.144376
  H      -7.588099     -4.218080      1.567352
  H      -5.731578     -4.440085      3.211241
  H      -4.043178     -2.652661      3.441731
  H      -4.838954      5.561696      6.578618
  H      -3.439276      6.624300      6.870754
  H      -4.728490      7.056434      4.699768
  H      -2.994174      6.755149      4.457585
  H      -7.008675      4.450233      2.062818
  H      -3.230931      3.098944     -0.161915
  H      -0.780958      3.238707      0.267543
  H       0.067629      4.234966      2.396343
  H      -1.529315      5.154211      4.050656
  H      -7.278080      2.213918      5.598167
  H      -6.651125      3.401414      4.434557
  H      -5.621661      1.617729      3.097025
  H      -6.081336      0.391565      4.296363
  H      -9.495635      2.829310      0.961326
  H     -11.541346     -1.127695      2.078492
  H     -11.024892     -2.981415      3.672433
  H      -8.932861     -2.915631      5.027643
  H      -7.357917     -1.032531      4.803216
86
Coordinates from ORCA-job orca E -6030.449979664317
  N      -2.234404      1.554309      4.507682
  Mo     -3.379387      3.083841      5.126530
  N      -5.193616      2.473027      5.631859
  C      -5.348691      1.806017      6.934604
  C      -4.043968      1.139761      7.324874
  N      -2.928846      2.090284      7.056385
  C      -1.631223      1.384902      6.860601
  C      -1.634387      0.685317      5.516082
  C      -2.806579      3.110092      8.142323
  C      -2.204742      4.371479      7.527986
  N      -2.892728      4.647841      6.276714
  H      -0.591341      0.430577      5.241552
  H      -2.164590     -0.286679      5.597413
  H      -0.848049      2.155468      6.875343
  H      -1.446102      0.682562      7.692701
  H      -2.292826      5.214423      8.233687
  H      -1.124299      4.220532      7.350252
  H      -3.816897      3.325765      8.514050
  H      -2.206253      2.696986      8.971681
  H      -6.138407      1.035366      6.897087
  H      -5.662561      2.535269      7.707366
  H      -3.884307      0.259836      6.688201
  H      -4.030511      0.820099      8.381327
  C      -2.092530      0.995964      3.164990
  C      -2.856161     -0.338445      2.975724
  C      -3.990557     -0.324604      1.978857
  N      -4.101482      0.702738      1.154931
  C      -5.152475      0.720590      0.290028
  N      -6.090339     -0.194288      0.151437
  C      -5.990556     -1.281976      0.976084
  C      -6.964810     -2.305706      0.880868
  C      -6.890500     -3.411384      1.702148
  C      -5.849477     -3.533553      2.650626
  C      -4.890017     -2.546760      2.767808
  C      -4.935688     -1.402236      1.933737
  C      -3.784941      5.799372      6.250474
  C      -3.945715      6.258778      4.805338
  C      -4.301852      5.138333      3.841887
  N      -5.622181      5.120235      3.458697
  C      -5.936424      4.516049      2.317112
  N      -5.108066      3.993328      1.398714
  C      -3.783160      4.057667      1.688650
  C      -2.836957      3.677991      0.701615
  C      -1.477588      3.795346      0.932729
  C      -0.993008      4.301246      2.153594
  C      -1.889491      4.703227      3.136002
  C      -3.298408      4.592907      2.940505
  C      -6.430088      2.454878      4.853670
  C      -6.376394      1.334987      3.789649
  C      -7.680472      1.140039      3.080829
  N      -8.032273      2.081319      2.212190
  C      -9.211229      1.932988      1.560469
  N     -10.070865      0.937522      1.661433
  C      -9.740921     -0.042670      2.556036
  C     -10.625726     -1.135605      2.731053
  C     -10.337187     -2.123128      3.649799
  C      -9.152057     -2.064015      4.419376
  C      -8.266025     -1.018417      4.258473
  C      -8.535305      0.016141      3.326565
  H      -2.460611      1.720135      2.431299
  H      -1.018908      0.828416      2.949188
  H      -3.272006     -0.658631      3.943828
  H      -2.165374     -1.148688      2.684203
  H      -5.220635      1.613857     -0.336688
  H      -7.764746     -2.183365      0.149418
  H      -7.641657     -4.198877      1.624565
  H      -5.806510     -4.414235      3.293722
  H      -4.088103     -2.652812      3.499325
  H      -4.790207      5.546985      6.646406
  H      -3.383079      6.613334      6.883623
  H      -4.745043      7.010991      4.745746
  H      -3.010882      6.736705      4.473788
  H      -7.002813      4.444481      2.083273
  H      -3.221518      3.306075     -0.247762
  H      -0.771740      3.496639      0.154697
  H       0.080009      4.393168      2.326223
  H      -1.518689      5.166141      4.051752
  H      -7.282773      2.267512      5.528778
  H      -6.605292      3.420966      4.361227
  H      -5.609232      1.613146      3.054530
  H      -6.055821      0.406497      4.279164
  H      -9.459414      2.743433      0.867290
  H     -11.535203     -1.157664      2.128848
  H     -11.029464     -2.955820      3.789211
  H      -8.936808     -2.854740      5.140020
  H      -7.350731     -0.990219      4.849323
86
Coordinates from ORCA-job orca E -6030.448421610943
  N      -2.264970      1.585465      4.453770
  Mo     -3.447008      3.075370      5.108677
  N      -5.218500      2.392046      5.669133
  C      -5.314595      1.682639      6.952882
  C      -3.971642      1.076800      7.303639
  N      -2.913159      2.082810      7.022130
  C      -1.589315      1.441155      6.792379
  C      -1.596866      0.745773      5.445238
  C      -2.828424      3.097555      8.113728
  C      -2.273552      4.379154      7.505795
  N      -2.967684      4.644798      6.255172
  H      -0.552056      0.538958      5.139373
  H      -2.079100     -0.249216      5.539939
  H      -0.840679      2.245283      6.792787
  H      -1.354043      0.744002      7.615983
  H      -2.387412      5.215136      8.216323
  H      -1.189811      4.264921      7.324928
  H      -3.846246      3.274628      8.486384
  H      -2.212806      2.703612      8.941491
  H      -6.063757      0.872960      6.905124
  H      -5.654356      2.373590      7.749455
  H      -3.782502      0.212926      6.652919
  H      -3.918553      0.745776      8.355162
  C      -2.148038      1.016930      3.109331
  C      -2.878360     -0.341302      2.936155
  C      -4.041838     -0.350243      1.976731
  N      -4.179938      0.666568      1.144933
  C      -5.255817      0.672373      0.312058
  N      -6.195907     -0.244236      0.212730
  C      -6.070618     -1.321311      1.047718
  C      -7.048430     -2.344457      0.994333
  C      -6.949510     -3.441813      1.823285
  C      -5.878381     -3.555670      2.738784
  C      -4.914748     -2.568787      2.815820
  C      -4.985903     -1.431247      1.973132
  C      -3.862907      5.797548      6.212286
  C      -3.991791      6.253349      4.764348
  C      -4.267867      5.133118      3.766680
  N      -5.555518      5.110302      3.274380
  C      -5.761304      4.544220      2.089130
  N      -4.852523      4.082631      1.215010
  C      -3.554726      4.166641      1.604135
  C      -2.528810      3.871638      0.670209
  C      -1.195264      4.009683      1.008126
  C      -0.816433      4.447976      2.290881
  C      -1.792186      4.772127      3.224626
  C      -3.180755      4.645875      2.916650
  C      -6.472542      2.350595      4.925639
  C      -6.425452      1.257960      3.834010
  C      -7.738771      1.087671      3.139086
  N      -8.081326      2.059010      2.301276
  C      -9.263075      1.951880      1.649670
  N     -10.140050      0.968749      1.727196
  C      -9.820941     -0.041167      2.593518
  C     -10.724030     -1.122159      2.745884
  C     -10.445708     -2.140066      3.634611
  C      -9.253715     -2.124277      4.395153
  C      -8.350197     -1.091104      4.256872
  C      -8.608518     -0.027221      3.357474
  H      -2.558607      1.726399      2.383821
  H      -1.076877      0.879467      2.864871
  H      -3.253537     -0.678375      3.913252
  H      -2.176037     -1.130557      2.613741
  H      -5.343388      1.553262     -0.330115
  H      -7.870579     -2.228707      0.287262
  H      -7.704277     -4.228461      1.776591
  H      -5.815564     -4.429792      3.389033
  H      -4.090485     -2.669392      3.522593
  H      -4.869475      5.538069      6.598494
  H      -3.478682      6.622339      6.843620
  H      -4.799243      6.996049      4.673098
  H      -3.052106      6.742276      4.477341
  H      -6.805882      4.457124      1.767016
  H      -2.830467      3.544722     -0.324155
  H      -0.426169      3.774375      0.269124
  H       0.238282      4.552435      2.548467
  H      -1.502934      5.177703      4.191251
  H      -7.309325      2.141718      5.615030
  H      -6.669814      3.321956      4.457855
  H      -5.679404      1.570422      3.090345
  H      -6.079732      0.317666      4.285432
  H      -9.493123      2.789725      0.983200
  H     -11.638624     -1.110974      2.151420
  H     -11.151645     -2.963458      3.758963
  H      -9.047399     -2.938370      5.091589
  H      -7.428864     -1.096187      4.839989
86
Coordinates from ORCA-job orca E -6030.451551617078
  N      -2.242212      1.602822      4.463939
  Mo     -3.443573      3.077831      5.111546
  N      -5.227589      2.391541      5.631491
  C      -5.348665      1.651325      6.897925
  C      -4.008660      1.049827      7.271012
  N      -2.947454      2.064958      7.024476
  C      -1.615917      1.428106      6.815722
  C      -1.587974      0.752378      5.456987
  C      -2.889036      3.073119      8.125877
  C      -2.305702      4.357360      7.542968
  N      -2.961274      4.638285      6.271346
  H      -0.534246      0.562214      5.171599
  H      -2.061367     -0.249366      5.522904
  H      -0.869849      2.233770      6.844662
  H      -1.397121      0.720305      7.634772
  H      -2.432235      5.189681      8.255027
  H      -1.217703      4.234637      7.393975
  H      -3.916920      3.254362      8.467217
  H      -2.302266      2.670177      8.970160
  H      -6.087893      0.835671      6.811733
  H      -5.717754      2.320392      7.700049
  H      -3.800492      0.195027      6.614487
  H      -3.976317      0.706014      8.319356
  C      -2.093648      1.063430      3.112727
  C      -2.822519     -0.288559      2.908378
  C      -3.979529     -0.277045      1.938860
  N      -4.087881      0.734939      1.095572
  C      -5.160065      0.759092      0.257967
  N      -6.124055     -0.133733      0.165594
  C      -6.028021     -1.206020      1.010337
  C      -7.032263     -2.203917      0.965615
  C      -6.962548     -3.295352      1.805700
  C      -5.895152     -3.428470      2.722846
  C      -4.907318     -2.465512      2.792548
  C      -4.948870     -1.334301      1.939876
  C      -3.838819      5.805550      6.219958
  C      -3.957695      6.247352      4.764950
  C      -4.253357      5.104801      3.799251
  N      -5.553547      5.079424      3.335122
  C      -5.795365      4.478408      2.175936
  N      -4.912105      3.971305      1.298328
  C      -3.605976      4.061735      1.652628
  C      -2.605088      3.711609      0.708495
  C      -1.263114      3.857931      1.004364
  C      -0.847970      4.366220      2.251442
  C      -1.797211      4.738596      3.191923
  C      -3.192625      4.591539      2.932512
  C      -6.471338      2.366462      4.867505
  C      -6.420829      1.269932      3.777867
  C      -7.738214      1.073863      3.096980
  N      -8.093930      2.006515      2.220971
  C      -9.283457      1.860948      1.588951
  N     -10.151254      0.875320      1.717365
  C      -9.817849     -0.093673      2.623259
  C     -10.709831     -1.175309      2.828497
  C     -10.415825     -2.151253      3.758177
  C      -9.219449     -2.090368      4.510056
  C      -8.326671     -1.055565      4.320159
  C      -8.600216     -0.035177      3.375046
  H      -2.491104      1.786201      2.392264
  H      -1.017799      0.931447      2.885729
  H      -3.203939     -0.645730      3.876849
  H      -2.116657     -1.070077      2.575887
  H      -5.224805      1.637908     -0.389265
  H      -7.850858     -2.073541      0.256693
  H      -7.738345     -4.061486      1.767680
  H      -5.855175     -4.297875      3.381235
  H      -4.086382     -2.580639      3.501269
  H      -4.851668      5.572624      6.607694
  H      -3.434117      6.623925      6.846030
  H      -4.760763      6.990862      4.660756
  H      -3.014375      6.728595      4.467047
  H      -6.846839      4.396734      1.880395
  H      -2.935496      3.338296     -0.260722
  H      -0.514455      3.582448      0.258359
  H       0.213617      4.481715      2.473623
  H      -1.482601      5.185174      4.135627
  H      -7.318806      2.167463      5.546485
  H      -6.651939      3.340281      4.394923
  H      -5.681815      1.584653      3.028310
  H      -6.066338      0.336153      4.234298
  H      -9.532787      2.664736      0.888800
  H     -11.628223     -1.198545      2.240141
  H     -11.112508     -2.975886      3.921529
  H      -9.001279     -2.871001      5.240734
  H      -7.401617     -1.026228      4.896036
86
Coordinates from ORCA-job orca E -6030.449493551027
  N      -2.188744      1.553146      4.511110
  Mo     -3.365788      3.065039      5.118504
  N      -5.185820      2.434684      5.582437
  C      -5.371143      1.709958      6.852744
  C      -4.060581      1.069469      7.273679
  N      -2.954601      2.046282      7.050935
  C      -1.639941      1.360326      6.882079
  C      -1.591790      0.682719      5.524070
  C      -2.879302      3.063722      8.144882
  C      -2.240586      4.327878      7.568106
  N      -2.871640      4.622894      6.284356
  H      -0.535249      0.464288      5.271769
  H      -2.095014     -0.306032      5.571243
  H      -0.868096      2.140122      6.928986
  H      -1.468489      0.649872      7.710032
  H      -2.358965      5.164559      8.275843
  H      -1.152079      4.175986      7.442644
  H      -3.906596      3.282857      8.464582
  H      -2.323717      2.646668      9.003219
  H      -6.132020      0.916499      6.748913
  H      -5.745147      2.397984      7.636529
  H      -3.862289      0.203062      6.629683
  H      -4.070110      0.733702      8.325235
  C      -2.003957      1.014758      3.166707
  C      -2.762782     -0.318204      2.953368
  C      -3.888688     -0.292713      1.944841
  N      -3.949648      0.709002      1.083340
  C      -4.994726      0.740542      0.211088
  N      -5.972739     -0.135469      0.101245
  C      -5.924515     -1.196337      0.963763
  C      -6.948282     -2.173836      0.905622
  C      -6.928207     -3.250754      1.767436
  C      -5.892479     -3.389417      2.719462
  C      -4.887431     -2.445614      2.803402
  C      -4.879604     -1.329079      1.930911
  C      -3.701374      5.831794      6.249202
  C      -3.913733      6.292537      4.807894
  C      -4.339978      5.176004      3.868555
  N      -5.670102      5.204466      3.496701
  C      -6.015669      4.611690      2.359639
  N      -5.215346      4.067978      1.423560
  C      -3.887964      4.090843      1.697906
  C      -2.962325      3.677610      0.702039
  C      -1.600071      3.744084      0.924852
  C      -1.086777      4.223849      2.148726
  C      -1.959098      4.641080      3.141278
  C      -3.369747      4.592753      2.947316
  C      -6.401767      2.439952      4.768620
  C      -6.364884      1.282817      3.743072
  C      -7.668015      1.076213      3.037582
  N      -7.997746      1.973062      2.113585
  C      -9.174308      1.797341      1.461923
  N     -10.047390      0.819766      1.614318
  C      -9.740069     -0.108330      2.569151
  C     -10.636966     -1.181586      2.796403
  C     -10.365161     -2.119543      3.770812
  C      -9.188709     -2.024778      4.550174
  C      -8.292392     -0.996527      4.339955
  C      -8.541575     -0.016565      3.345538
  H      -2.356090      1.744787      2.430757
  H      -0.925343      0.854042      2.973566
  H      -3.182601     -0.656233      3.914083
  H      -2.063901     -1.117267      2.651249
  H      -5.023585      1.613469     -0.446250
  H      -7.743484     -2.037813      0.171222
  H      -7.720136     -4.000109      1.722009
  H      -5.892100     -4.246779      3.394796
  H      -4.092046     -2.563537      3.540521
  H      -4.696919      5.648242      6.701430
  H      -3.221473      6.628482      6.848563
  H      -4.699874      7.057971      4.774744
  H      -2.983048      6.753725      4.436269
  H      -7.084505      4.590820      2.128415
  H      -3.367732      3.324194     -0.246711
  H      -0.910235      3.427993      0.139315
  H      -0.009459      4.277796      2.310737
  H      -1.569281      5.077151      4.065534
  H      -7.280059      2.319745      5.426486
  H      -6.515741      3.395703      4.235322
  H      -5.594843      1.532632      2.998467
  H      -6.053201      0.367715      4.261171
  H      -9.414558      2.562249      0.717077
  H     -11.539245     -1.231470      2.185041
  H     -11.063624     -2.939726      3.947007
  H      -8.986586     -2.775955      5.315858
  H      -7.381292     -0.943545      4.935148
86
Coordinates from ORCA-job orca E -6030.452110419742
  N      -2.243649      1.591805      4.464772
  Mo     -3.435020      3.077899      5.111067
  N      -5.229626      2.407211      5.617402
  C      -5.371402      1.651862      6.873102
  C      -4.037595      1.041789      7.259352
  N      -2.963007      2.046805      7.024471
  C      -1.637394      1.394527      6.822473
  C      -1.602898      0.730155      5.458031
  C      -2.897388      3.053290      8.126512
  C      -2.282266      4.328373      7.556124
  N      -2.919597      4.628394      6.277105
  H      -0.547625      0.538929      5.179658
  H      -2.080992     -0.270307      5.509165
  H      -0.881748      2.190350      6.863443
  H      -1.434755      0.678954      7.638729
  H      -2.406552      5.158212      8.271019
  H      -1.193667      4.190905      7.422477
  H      -3.926239      3.253789      8.454025
  H      -2.329861      2.638726      8.978348
  H      -6.110276      0.838552      6.763730
  H      -5.753651      2.312022      7.676447
  H      -3.829729      0.186439      6.603441
  H      -4.017306      0.695903      8.307283
  C      -2.077926      1.056962      3.113787
  C      -2.804034     -0.297070      2.904925
  C      -3.947717     -0.297206      1.918581
  N      -4.031770      0.692886      1.046671
  C      -5.089750      0.703269      0.190606
  N      -6.059804     -0.183480      0.104760
  C      -5.987517     -1.234102      0.977889
  C      -7.002092     -2.222189      0.944581
  C      -6.956902     -3.291570      1.814126
  C      -5.903321     -3.412499      2.748897
  C      -4.906833     -2.457839      2.808935
  C      -4.925402     -1.347054      1.928840
  C      -3.750894      5.833525      6.243796
  C      -3.924448      6.285771      4.798292
  C      -4.269600      5.156110      3.837037
  N      -5.582588      5.146953      3.404537
  C      -5.856186      4.557544      2.247268
  N      -4.998846      4.046594      1.343758
  C      -3.684684      4.114252      1.672079
  C      -2.705633      3.748639      0.710003
  C      -1.356575      3.865057      0.985690
  C      -0.909894      4.353773      2.230887
  C      -1.835668      4.733723      3.190556
  C      -3.236626      4.625331      2.946264
  C      -6.463463      2.400193      4.836132
  C      -6.418985      1.277413      3.773263
  C      -7.729765      1.069559      3.083251
  N      -8.066369      1.970256      2.166306
  C      -9.241394      1.795587      1.513297
  N     -10.109161      0.811892      1.658262
  C      -9.795507     -0.121464      2.606982
  C     -10.684566     -1.203110      2.825059
  C     -10.404428     -2.148759      3.789739
  C      -9.227189     -2.054182      4.567962
  C      -8.338365     -1.017951      4.367310
  C      -8.596121     -0.030170      3.383534
  H      -2.463674      1.779947      2.387404
  H      -0.999641      0.923653      2.900166
  H      -3.195265     -0.651865      3.870206
  H      -2.090185     -1.075544      2.582942
  H      -5.135614      1.564155     -0.481651
  H      -7.809917     -2.100784      0.221720
  H      -7.742261     -4.048537      1.787509
  H      -5.882268     -4.264813      3.430168
  H      -4.098061     -2.562834      3.533023
  H      -4.751999      5.641608      6.680336
  H      -3.286356      6.635440      6.849186
  H      -4.726646      7.033699      4.731500
  H      -2.990985      6.764897      4.465421
  H      -6.915007      4.493406      1.974769
  H      -3.059231      3.388678     -0.256301
  H      -0.625556      3.580710      0.225652
  H       0.157573      4.446009      2.435161
  H      -1.498736      5.167552      4.133640
  H      -7.326379      2.242605      5.506892
  H      -6.607157      3.366831      4.336415
  H      -5.672857      1.570409      3.021792
  H      -6.072644      0.352721      4.252625
  H      -9.477563      2.564280      0.770230
  H     -11.587391     -1.253267      2.214649
  H     -11.096707     -2.975614      3.959626
  H      -9.019497     -2.810998      5.326339
  H      -7.426602     -0.964216      4.961940
86
Coordinates from ORCA-job orca E -6030.451666831970
  N      -2.237622      1.605073      4.474325
  Mo     -3.458871      3.068888      5.117135
  N      -5.237996      2.360997      5.628155
  C      -5.366340      1.584640      6.870950
  C      -4.017935      1.012612      7.261983
  N      -2.969454      2.043923      7.031309
  C      -1.630903      1.419973      6.833729
  C      -1.580722      0.757086      5.469098
  C      -2.935716      3.053441      8.130060
  C      -2.328620      4.335027      7.568299
  N      -2.943468      4.625359      6.274390
  H      -0.520898      0.590784      5.192089
  H      -2.035921     -0.253626      5.518053
  H      -0.890650      2.229802      6.877840
  H      -1.417418      0.707498      7.649763
  H      -2.480189      5.163717      8.278979
  H      -1.235787      4.214712      7.457289
  H      -3.973437      3.240384      8.437893
  H      -2.377555      2.650569      8.993726
  H      -6.076691      0.749049      6.741545
  H      -5.779563      2.220963      7.678157
  H      -3.783353      0.163181      6.607096
  H      -3.992396      0.667312      8.309826
  C      -2.052107      1.075418      3.123447
  C      -2.790772     -0.269095      2.894953
  C      -3.925279     -0.233302      1.900910
  N      -3.957186      0.753362      1.021754
  C      -5.006282      0.805255      0.157344
  N      -6.016339     -0.035242      0.071221
  C      -6.000278     -1.080767      0.953268
  C      -7.060575     -2.019794      0.919383
  C      -7.070489     -3.085966      1.793750
  C      -6.028981     -3.251306      2.735281
  C      -4.989198     -2.344156      2.796986
  C      -4.949901     -1.237906      1.911381
  C      -3.773011      5.828075      6.220032
  C      -3.935613      6.233506      4.761254
  C      -4.247219      5.065569      3.829048
  N      -5.557189      5.036271      3.379482
  C      -5.811668      4.442509      2.221931
  N      -4.940127      3.949507      1.321346
  C      -3.630399      4.050956      1.654100
  C      -2.640552      3.728433      0.687030
  C      -1.296762      3.891091      0.960167
  C      -0.864008      4.385763      2.208396
  C      -1.799845      4.727399      3.171680
  C      -3.197658      4.565934      2.933396
  C      -6.471293      2.342117      4.848809
  C      -6.417305      1.214060      3.789531
  C      -7.723866      0.989371      3.096778
  N      -8.046223      1.859628      2.145904
  C      -9.210487      1.663880      1.479990
  N     -10.084163      0.689126      1.648120
  C      -9.788294     -0.209782      2.635569
  C     -10.687929     -1.276038      2.883682
  C     -10.425502     -2.187061      3.885866
  C      -9.254753     -2.073563      4.671349
  C      -8.356409     -1.051525      4.443212
  C      -8.597164     -0.097394      3.422675
  H      -2.422875      1.804177      2.396027
  H      -0.971858      0.936854      2.924244
  H      -3.192830     -0.630042      3.852187
  H      -2.085526     -1.052351      2.564557
  H      -5.005777      1.658692     -0.526090
  H      -7.856691     -1.865227      0.190039
  H      -7.889148     -3.806637      1.764306
  H      -6.051253     -4.100729      3.420048
  H      -4.190587     -2.484306      3.526102
  H      -4.773804      5.645443      6.660947
  H      -3.308367      6.645738      6.804317
  H      -4.751973      6.963087      4.662443
  H      -3.009098      6.720103      4.424549
  H      -6.868232      4.357772      1.944062
  H      -2.983265      3.361912     -0.280350
  H      -0.557908      3.636225      0.197246
  H       0.200258      4.513029      2.410264
  H      -1.476614      5.159241      4.118672
  H      -7.335479      2.189441      5.519478
  H      -6.613107      3.305492      4.344589
  H      -5.675970      1.512808      3.035887
  H      -6.059045      0.294225      4.270919
  H      -9.430683      2.402840      0.702050
  H     -11.585269     -1.341314      2.266743
  H     -11.127571     -2.999880      4.081392
  H      -9.061736     -2.802307      5.460305
  H      -7.452151     -0.980625      5.047748
86
Coordinates from ORCA-job orca E -6030.452728296576
  N      -2.232166      1.590859      4.482080
  Mo     -3.450396      3.061287      5.116270
  N      -5.238697      2.362646      5.611004
  C      -5.382750      1.585730      6.852624
  C      -4.040686      1.006554      7.257222
  N      -2.983573      2.031711      7.035115
  C      -1.646351      1.399343      6.848046
  C      -1.587367      0.738207      5.482008
  C      -2.953490      3.041966      8.134536
  C      -2.335545      4.321528      7.579050
  N      -2.937813      4.615870      6.279152
  H      -0.525941      0.567713      5.213772
  H      -2.047292     -0.270718      5.525488
  H      -0.901479      2.204449      6.900256
  H      -1.444637      0.684320      7.664896
  H      -2.490248      5.150253      8.289035
  H      -1.242021      4.196717      7.478107
  H      -3.993038      3.234683      8.432477
  H      -2.405882      2.635916      9.003499
  H      -6.095054      0.753072      6.714644
  H      -5.802067      2.222583      7.656339
  H      -3.805449      0.154479      6.606087
  H      -4.026533      0.662819      8.305842
  C      -2.039645      1.063621      3.131470
  C      -2.780064     -0.278762      2.897104
  C      -3.914220     -0.239308      1.902241
  N      -3.943615      0.747418      1.022719
  C      -4.993481      0.802540      0.159131
  N      -6.005743     -0.035505      0.073433
  C      -5.991989     -1.081184      0.955429
  C      -7.055018     -2.017288      0.922610
  C      -7.068318     -3.082267      1.798539
  C      -6.026560     -3.250192      2.739302
  C      -4.983774     -2.346441      2.799362
  C      -4.941672     -1.240897      1.913124
  C      -3.747217      5.834323      6.216494
  C      -3.926935      6.239595      4.757437
  C      -4.250391      5.081472      3.818655
  N      -5.559000      5.061981      3.365334
  C      -5.812301      4.480550      2.200296
  N      -4.940675      3.992879      1.297228
  C      -3.631776      4.082790      1.635641
  C      -2.640118      3.758582      0.671100
  C      -1.296303      3.907727      0.952111
  C      -0.865840      4.389696      2.206110
  C      -1.803393      4.730573      3.168023
  C      -3.200889      4.584030      2.920408
  C      -6.466987      2.349110      4.820989
  C      -6.418490      1.219090      3.764256
  C      -7.730540      0.988513      3.083570
  N      -8.072475      1.860026      2.140679
  C      -9.249339      1.662155      1.497107
  N     -10.115845      0.683240      1.677736
  C      -9.798751     -0.216981      2.656728
  C     -10.688238     -1.288741      2.917175
  C     -10.404602     -2.199913      3.913373
  C      -9.223611     -2.079537      4.682374
  C      -8.334991     -1.051818      4.441851
  C      -8.596007     -0.099502      3.424681
  H      -2.404332      1.795135      2.403222
  H      -0.958770      0.922265      2.937485
  H      -3.182765     -0.643605      3.852809
  H      -2.074293     -1.060192      2.563790
  H      -4.991592      1.656383     -0.523844
  H      -7.851342     -1.860484      0.193919
  H      -7.890547     -3.799140      1.771940
  H      -6.051253     -4.098714      3.425123
  H      -4.185141     -2.488565      3.528180
  H      -4.745137      5.669266      6.670812
  H      -3.264754      6.648497      6.791050
  H      -4.740423      6.973441      4.669582
  H      -3.001966      6.724279      4.411941
  H      -6.867765      4.401149      1.918541
  H      -2.981137      3.402715     -0.301136
  H      -0.555825      3.653585      0.190524
  H       0.198462      4.506693      2.414052
  H      -1.480940      5.152050      4.120423
  H      -7.334891      2.203057      5.488346
  H      -6.601879      3.312735      4.313454
  H      -5.683529      1.517950      3.003957
  H      -6.055373      0.300549      4.244224
  H      -9.491705      2.407169      0.732514
  H     -11.594589     -1.358557      2.314040
  H     -11.097477     -3.018522      4.116761
  H      -9.014473     -2.807935      5.467586
  H      -7.422165     -0.975405      5.032735
86
Coordinates from ORCA-job orca E -6030.452746560949
  N      -2.277459      1.607559      4.479410
  Mo     -3.469750      3.090202      5.137496
  N      -5.264909      2.419493      5.650442
  C      -5.408056      1.636316      6.888598
  C      -4.070204      1.033569      7.278117
  N      -2.997272      2.041443      7.047302
  C      -1.671582      1.389856      6.840258
  C      -1.633274      0.740183      5.467902
  C      -2.935345      3.046943      8.149339
  C      -2.290098      4.313404      7.594563
  N      -2.895402      4.626486      6.299218
  H      -0.576322      0.560399      5.188679
  H      -2.104628     -0.263967      5.505730
  H      -0.914138      2.183105      6.891880
  H      -1.473193      0.665095      7.649224
  H      -2.422928      5.141927      8.309080
  H      -1.199842      4.165754      7.486879
  H      -3.968314      3.263332      8.454010
  H      -2.392139      2.625463      9.013765
  H      -6.133914      0.815294      6.751061
  H      -5.810575      2.273681      7.700410
  H      -3.856364      0.178631      6.623249
  H      -4.050277      0.687662      8.325971
  C      -2.094801      1.079486      3.126801
  C      -2.801198     -0.284567      2.900471
  C      -3.929258     -0.300311      1.895879
  N      -3.998063      0.679167      1.010607
  C      -5.037630      0.674982      0.132357
  N      -6.001687     -0.217042      0.035694
  C      -5.943604     -1.257702      0.921319
  C      -6.956470     -2.247826      0.880635
  C      -6.927309     -3.306316      1.763896
  C      -5.887700     -3.417918      2.715328
  C      -4.893109     -2.461861      2.782226
  C      -4.900049     -1.357314      1.894058
  C      -3.653170      5.880216      6.251648
  C      -3.853088      6.294759      4.798168
  C      -4.242569      5.143804      3.875144
  N      -5.567733      5.158084      3.464612
  C      -5.878027      4.568465      2.318728
  N      -5.051527      4.037495      1.395276
  C      -3.729990      4.088671      1.690579
  C      -2.780639      3.706703      0.703716
  C      -1.424529      3.810836      0.940306
  C      -0.937145      4.306970      2.168792
  C      -1.830913      4.704011      3.149295
  C      -3.239346      4.598285      2.949888
  C      -6.498669      2.428321      4.868894
  C      -6.441126      1.346097      3.767230
  C      -7.753500      1.117562      3.089084
  N      -8.101033      1.996062      2.155570
  C      -9.266718      1.784835      1.497045
  N     -10.112630      0.782979      1.649094
  C      -9.787964     -0.127217      2.616631
  C     -10.644711     -1.235147      2.832794
  C     -10.343553     -2.166141      3.805314
  C      -9.182321     -2.024582      4.600608
  C      -8.326029     -0.960752      4.403417
  C      -8.600244      0.007028      3.404308
  H      -2.477468      1.802622      2.398849
  H      -1.013008      0.956899      2.925935
  H      -3.198521     -0.650137      3.858853
  H      -2.069121     -1.047108      2.581878
  H      -5.072488      1.525866     -0.553024
  H      -7.752834     -2.133927      0.143863
  H      -7.716961     -4.059153      1.739074
  H      -5.878458     -4.262217      3.406756
  H      -4.097529     -2.558802      3.521933
  H      -4.645035      5.761253      6.733043
  H      -3.118251      6.669951      6.813535
  H      -4.645185      7.053231      4.729717
  H      -2.923070      6.751302      4.426643
  H      -6.943876      4.530104      2.066804
  H      -3.164845      3.342485     -0.249311
  H      -0.718079      3.512182      0.162653
  H       0.136761      4.390240      2.340843
  H      -1.463455      5.129989      4.084658
  H      -7.360999      2.245148      5.534193
  H      -6.643803      3.411640      4.401510
  H      -5.718926      1.687317      3.013215
  H      -6.055601      0.416383      4.204836
  H      -9.513821      2.533019      0.737273
  H     -11.535922     -1.321072      2.209426
  H     -11.005008     -3.019282      3.966437
  H      -8.959294     -2.768742      5.367129
  H      -7.424060     -0.871782      5.008684
86
Coordinates from ORCA-job orca E -6030.453618966735
  N      -2.260217      1.604870      4.485117
  Mo     -3.474870      3.075095      5.130787
  N      -5.268328      2.382711      5.624105
  C      -5.419186      1.586111      6.852421
  C      -4.078611      1.003232      7.260760
  N      -3.015626      2.024008      7.044571
  C      -1.681754      1.385128      6.853669
  C      -1.621392      0.739899      5.479878
  C      -2.980945      3.028822      8.147541
  C      -2.333212      4.299636      7.608237
  N      -2.912692      4.611617      6.299842
  H      -0.559499      0.570766      5.213095
  H      -2.084020     -0.268332      5.509002
  H      -0.931192      2.183886      6.918280
  H      -1.488649      0.659023      7.662628
  H      -2.489501      5.125362      8.321125
  H      -1.239630      4.161856      7.524736
  H      -4.021520      3.238901      8.430193
  H      -2.453078      2.610641      9.023067
  H      -6.126469      0.752822      6.692961
  H      -5.849455      2.208020      7.662039
  H      -3.843641      0.150450      6.610309
  H      -4.068568      0.658471      8.309056
  C      -2.056462      1.082349      3.133883
  C      -2.780033     -0.269445      2.892729
  C      -3.900947     -0.253710      1.881105
  N      -3.918492      0.713090      0.979349
  C      -4.946795      0.737796      0.088828
  N      -5.949249     -0.111426     -0.001838
  C      -5.947092     -1.136805      0.903349
  C      -7.002019     -2.082217      0.867898
  C      -7.027166     -3.127374      1.767042
  C      -6.002524     -3.268752      2.730728
  C      -4.967891     -2.355885      2.793131
  C      -4.917273     -1.266811      1.887327
  C      -3.660249      5.870764      6.239428
  C      -3.852858      6.269560      4.781524
  C      -4.226062      5.105519      3.866673
  N      -5.548268      5.110660      3.443682
  C      -5.844183      4.526270      2.291954
  N      -5.006806      4.013511      1.368072
  C      -3.688241      4.079707      1.670821
  C      -2.729570      3.729082      0.680969
  C      -1.376781      3.854297      0.922456
  C      -0.901731      4.341523      2.159815
  C      -1.804425      4.707821      3.143123
  C      -3.210624      4.578093      2.939708
  C      -6.495963      2.384959      4.831606
  C      -6.432872      1.291985      3.739084
  C      -7.746361      1.040754      3.069775
  N      -8.102451      1.889439      2.111675
  C      -9.273628      1.655854      1.469240
  N     -10.117559      0.659117      1.660870
  C      -9.786066     -0.216979      2.656963
  C     -10.645450     -1.311687      2.923823
  C     -10.341717     -2.202624      3.932380
  C      -9.174182     -2.033969      4.713000
  C      -8.314926     -0.983046      4.466331
  C      -8.592609     -0.055819      3.430583
  H      -2.419083      1.812476      2.402846
  H      -0.973006      0.947919      2.950472
  H      -3.187911     -0.636548      3.845658
  H      -2.058202     -1.040306      2.570103
  H      -4.937122      1.575870     -0.613119
  H      -7.784639     -1.946432      0.120253
  H      -7.847500     -3.846663      1.744073
  H      -6.035678     -4.102464      3.434130
  H      -4.183828     -2.476833      3.541512
  H      -4.652282      5.764031      6.723417
  H      -3.119777      6.663624      6.791624
  H      -4.650311      7.021581      4.701327
  H      -2.924794      6.729524      4.410780
  H      -6.908050      4.474762      2.035233
  H      -3.104786      3.372537     -0.278406
  H      -0.662934      3.580236      0.142555
  H       0.170118      4.442745      2.335025
  H      -1.447084      5.125973      4.085513
  H      -7.362966      2.210563      5.492968
  H      -6.636396      3.364292      4.355286
  H      -5.717901      1.632083      2.977195
  H      -6.037402      0.369584      4.184551
  H      -9.529480      2.379439      0.688523
  H     -11.542711     -1.417782      2.312412
  H     -11.006631     -3.044178      4.134852
  H      -8.950511     -2.745199      5.509926
  H      -7.410448     -0.870065      5.064180
86
Coordinates from ORCA-job orca E -6030.454035724584
  N      -2.242362      1.603431      4.494779
  Mo     -3.489852      3.051325      5.131741
  N      -5.271940      2.323536      5.617841
  C      -5.418260      1.517533      6.839841
  C      -4.068449      0.966614      7.263435
  N      -3.023712      2.006409      7.050973
  C      -1.678826      1.389341      6.869124
  C      -1.600537      0.746300      5.495221
  C      -3.016052      3.014916      8.149728
  C      -2.376088      4.292641      7.620579
  N      -2.935912      4.593331      6.299730
  H      -0.534424      0.592768      5.236161
  H      -2.049271     -0.268048      5.520045
  H      -0.940524      2.198797      6.940071
  H      -1.480832      0.665046      7.678432
  H      -2.564357      5.115303      8.329118
  H      -1.278331      4.176352      7.561206
  H      -4.063951      3.213961      8.412897
  H      -2.498027      2.606198      9.035660
  H      -6.100747      0.666491      6.666250
  H      -5.875910      2.124101      7.646037
  H      -3.809335      0.114019      6.621919
  H      -4.060454      0.629467      8.314150
  C      -2.009436      1.087834      3.145993
  C      -2.747809     -0.253009      2.887054
  C      -3.856003     -0.210228      1.863354
  N      -3.823930      0.743878      0.948406
  C      -4.840666      0.799147      0.046784
  N      -5.880201     -0.004575     -0.039616
  C      -5.933571     -1.012703      0.883041
  C      -7.034036     -1.904951      0.857068
  C      -7.116067     -2.932041      1.773391
  C      -6.106103     -3.106057      2.747139
  C      -5.028645     -2.243782      2.801805
  C      -4.917799     -1.175236      1.877062
  C      -3.657823      5.865772      6.220950
  C      -3.850630      6.236157      4.757759
  C      -4.220018      5.046024      3.872446
  N      -5.545128      5.038593      3.450897
  C      -5.839850      4.456828      2.298137
  N      -5.001801      3.967007      1.361802
  C      -3.683198      4.052482      1.656734
  C      -2.726171      3.745246      0.649885
  C      -1.375025      3.892860      0.881920
  C      -0.898813      4.360384      2.127638
  C      -1.798835      4.685912      3.125476
  C      -3.204150      4.531395      2.932409
  C      -6.497815      2.322985      4.821391
  C      -6.424276      1.235666      3.722787
  C      -7.734224      0.970323      3.051776
  N      -8.074804      1.779945      2.054954
  C      -9.237562      1.521926      1.406143
  N     -10.087710      0.536677      1.629042
  C      -9.774842     -0.295270      2.668373
  C     -10.646144     -1.369471      2.977122
  C     -10.363253     -2.210830      4.033323
  C      -9.204020     -2.013104      4.819517
  C      -8.332591     -0.983000      4.531590
  C      -8.590405     -0.105522      3.448779
  H      -2.347850      1.824632      2.410675
  H      -0.923889      0.941455      2.985879
  H      -3.169827     -0.619701      3.833443
  H      -2.033643     -1.031068      2.564453
  H      -4.784644      1.620138     -0.673288
  H      -7.804524     -1.743799      0.101923
  H      -7.969905     -3.611200      1.756140
  H      -6.184873     -3.924342      3.464813
  H      -4.257889     -2.389092      3.559544
  H      -4.646406      5.788566      6.717079
  H      -3.096701      6.659136      6.751841
  H      -4.652713      6.981942      4.663375
  H      -2.927066      6.693482      4.374405
  H      -6.905447      4.391091      2.049170
  H      -3.102754      3.405303     -0.314691
  H      -0.662588      3.652114      0.089924
  H       0.172399      4.480297      2.294899
  H      -1.441097      5.088053      4.074669
  H      -7.365355      2.142325      5.479826
  H      -6.640601      3.304565      4.351092
  H      -5.712284      1.583162      2.960743
  H      -6.021873      0.314835      4.165771
  H      -9.481031      2.211426      0.590912
  H     -11.537446     -1.497581      2.361249
  H     -11.038903     -3.034823      4.270094
  H      -8.997862     -2.684002      5.655164
  H      -7.436606     -0.844649      5.137026
86
Coordinates from ORCA-job orca E -6030.454323768324
  N      -2.258281      1.607418      4.510223
  Mo     -3.503563      3.060474      5.143664
  N      -5.290927      2.335094      5.620764
  C      -5.446342      1.528186      6.840794
  C      -4.101637      0.969698      7.271271
  N      -3.051525      2.005178      7.067130
  C      -1.707855      1.383001      6.888867
  C      -1.625634      0.744058      5.512612
  C      -3.048652      3.011339      8.168312
  C      -2.397828      4.286984      7.649231
  N      -2.935242      4.592942      6.319118
  H      -0.559041      0.585951      5.258305
  H      -2.079626     -0.268027      5.531846
  H      -0.966311      2.188949      6.965976
  H      -1.516767      0.655228      7.696671
  H      -2.594178      5.109509      8.355716
  H      -1.299646      4.166961      7.606967
  H      -4.098046      3.215203      8.421774
  H      -2.541000      2.598406      9.058272
  H      -6.133313      0.681681      6.663593
  H      -5.903032      2.137252      7.645472
  H      -3.842319      0.116320      6.630921
  H      -4.101732      0.632176      8.321879
  C      -2.020426      1.096506      3.160352
  C      -2.752182     -0.247344      2.896811
  C      -3.851446     -0.209228      1.864014
  N      -3.822293      0.752637      0.956987
  C      -4.832342      0.803451      0.047752
  N      -5.862479     -0.010803     -0.053264
  C      -5.911865     -1.027023      0.860768
  C      -7.001768     -1.931820      0.819145
  C      -7.079299     -2.966908      1.726978
  C      -6.074625     -3.137490      2.706731
  C      -5.007055     -2.264255      2.775677
  C      -4.901894     -1.186432      1.861054
  C      -3.606252      5.891710      6.219726
  C      -3.792903      6.237743      4.748884
  C      -4.183940      5.039202      3.880399
  N      -5.511352      5.059076      3.459735
  C      -5.821536      4.490585      2.305738
  N      -4.999152      3.991839      1.359871
  C      -3.678418      4.057342      1.645465
  C      -2.734574      3.749359      0.626128
  C      -1.380043      3.883252      0.843809
  C      -0.886500      4.339269      2.087217
  C      -1.772808      4.665132      3.096731
  C      -3.181976      4.519398      2.921488
  C      -6.516446      2.342909      4.821605
  C      -6.448351      1.266439      3.710939
  C      -7.765490      0.989640      3.056140
  N      -8.136833      1.803457      2.073131
  C      -9.308903      1.534354      1.444011
  N     -10.141728      0.536660      1.675845
  C      -9.797312     -0.299304      2.701203
  C     -10.647302     -1.388570      3.016229
  C     -10.330175     -2.238089      4.055735
  C      -9.156658     -2.033771      4.818853
  C      -8.306464     -0.987625      4.525159
  C      -8.600040     -0.100881      3.459193
  H      -2.362635      1.834303      2.427468
  H      -0.934197      0.955010      3.000511
  H      -3.184124     -0.610862      3.839831
  H      -2.032728     -1.024690      2.585141
  H      -4.777764      1.627575     -0.669170
  H      -7.768472     -1.773189      0.059655
  H      -7.925493     -3.655260      1.698886
  H      -6.149778     -3.962172      3.417381
  H      -4.240572     -2.407234      3.538095
  H      -4.591942      5.861640      6.726526
  H      -3.010211      6.673900      6.729089
  H      -4.579409      6.998247      4.640240
  H      -2.861473      6.669562      4.356066
  H      -6.889045      4.444327      2.063587
  H      -3.124580      3.422494     -0.337741
  H      -0.678626      3.642677      0.041989
  H       0.187383      4.449886      2.243479
  H      -1.400163      5.056024      4.044590
  H      -7.383320      2.156410      5.479178
  H      -6.658161      3.330080      4.363152
  H      -5.751204      1.625338      2.940227
  H      -6.030819      0.345727      4.140601
  H      -9.578903      2.227415      0.640637
  H     -11.549476     -1.522302      2.417629
  H     -10.989349     -3.074108      4.296546
  H      -8.922905     -2.711912      5.641251
  H      -7.399598     -0.843925      5.112936
86
Coordinates from ORCA-job orca E -6030.454457102966
  N      -2.264245      1.637997      4.480981
  Mo     -3.524928      3.067525      5.142676
  N      -5.306522      2.323052      5.612824
  C      -5.456044      1.488970      6.815248
  C      -4.104610      0.937019      7.239480
  N      -3.063082      1.984863      7.050167
  C      -1.710983      1.383610      6.859752
  C      -1.620546      0.768197      5.472670
  C      -3.071330      2.972708      8.166763
  C      -2.420498      4.257666      7.674057
  N      -2.945866      4.579866      6.342132
  H      -0.552338      0.625626      5.216456
  H      -2.063023     -0.249139      5.477491
  H      -0.980843      2.198620      6.949708
  H      -1.509149      0.645200      7.655187
  H      -2.632536      5.067551      8.390698
  H      -1.320606      4.146859      7.644148
  H      -4.123589      3.170209      8.413286
  H      -2.570127      2.547508      9.054676
  H      -6.131315      0.637751      6.617910
  H      -5.923822      2.074623      7.631170
  H      -3.836247      0.092336      6.591488
  H      -4.103073      0.587910      8.286276
  C      -2.031094      1.137491      3.124607
  C      -2.720963     -0.228918      2.857204
  C      -3.857048     -0.229492      1.863566
  N      -3.882583      0.715102      0.937888
  C      -4.912760      0.709087      0.049201
  N      -5.913912     -0.144525     -0.013972
  C      -5.905573     -1.143940      0.919199
  C      -6.961899     -2.088520      0.919418
  C      -6.983453     -3.105549      1.850442
  C      -5.948542     -3.223532      2.806062
  C      -4.910415     -2.312927      2.831361
  C      -4.868623     -1.246398      1.898726
  C      -3.559309      5.908398      6.251648
  C      -3.738268      6.274216      4.785686
  C      -4.156902      5.079614      3.923557
  N      -5.493073      5.105726      3.528104
  C      -5.830118      4.538252      2.381293
  N      -5.029566      4.036245      1.417675
  C      -3.702837      4.088101      1.679385
  C      -2.781182      3.769048      0.642189
  C      -1.422158      3.878771      0.837436
  C      -0.901023      4.322889      2.075566
  C      -1.764192      4.661585      3.098371
  C      -3.177708      4.537868      2.947001
  C      -6.537493      2.361538      4.820879
  C      -6.476203      1.323528      3.675600
  C      -7.794764      1.060632      3.018902
  N      -8.154422      1.870375      2.028369
  C      -9.323334      1.601459      1.392779
  N     -10.155738      0.601567      1.617050
  C      -9.821343     -0.231016      2.648426
  C     -10.662038     -1.332330      2.946056
  C     -10.349005     -2.182440      3.986492
  C      -9.194810     -1.961182      4.773753
  C      -8.353225     -0.903741      4.495944
  C      -8.637440     -0.022848      3.423087
  H      -2.397421      1.870705      2.398338
  H      -0.943187      1.022718      2.955942
  H      -3.099794     -0.629339      3.807692
  H      -1.978987     -0.967254      2.504821
  H      -4.905946      1.520102     -0.684204
  H      -7.753501     -1.969066      0.178492
  H      -7.812388     -3.815352      1.863996
  H      -5.978380     -4.035247      3.534755
  H      -4.120574     -2.415416      3.576445
  H      -4.542557      5.914913      6.763427
  H      -2.928891      6.660886      6.764848
  H      -4.508772      7.051882      4.682779
  H      -2.799352      6.688160      4.392388
  H      -6.902730      4.498236      2.161654
  H      -3.192819      3.452580     -0.316337
  H      -0.737671      3.629500      0.023753
  H       0.177148      4.414409      2.214436
  H      -1.368275      5.035416      4.043894
  H      -7.401546      2.153468      5.475374
  H      -6.677584      3.365724      4.397836
  H      -5.784147      1.705336      2.911634
  H      -6.055414      0.390321      4.073602
  H      -9.586431      2.290855      0.584566
  H     -11.550348     -1.478359      2.329784
  H     -10.994508     -3.034273      4.206960
  H      -8.965204     -2.639571      5.597086
  H      -7.455276     -0.752633      5.095241
86
Coordinates from ORCA-job orca E -6030.454972354473
  N      -2.267432      1.635228      4.505633
  Mo     -3.539567      3.065787      5.151970
  N      -5.310199      2.301638      5.634753
  C      -5.450613      1.492856      6.853712
  C      -4.095703      0.952498      7.280546
  N      -3.061064      2.003674      7.076184
  C      -1.707381      1.408416      6.884133
  C      -1.624132      0.775717      5.505475
  C      -3.070517      3.001556      8.182757
  C      -2.440423      4.290749      7.678501
  N      -2.967947      4.589330      6.342304
  H      -0.557107      0.627371      5.247596
  H      -2.069514     -0.240206      5.524752
  H      -0.981677      2.229129      6.958001
  H      -1.495413      0.681634      7.687502
  H      -2.673332      5.102836      8.386192
  H      -1.337844      4.202346      7.655878
  H      -4.123036      3.188975      8.435469
  H      -2.557439      2.589620      9.069927
  H      -6.127453      0.637942      6.680631
  H      -5.910381      2.097005      7.660532
  H      -3.824406      0.100859      6.643071
  H      -4.090256      0.617775      8.332028
  C      -2.018160      1.130242      3.154827
  C      -2.728320     -0.225601      2.886250
  C      -3.840954     -0.210730      1.867092
  N      -3.839488      0.744268      0.951732
  C      -4.852396      0.758738      0.044138
  N      -5.864242     -0.080187     -0.043961
  C      -5.886530     -1.087161      0.880960
  C      -6.956183     -2.016334      0.855718
  C      -7.006752     -3.041712      1.776485
  C      -5.992074     -3.180094      2.751007
  C      -4.942608     -2.283844      2.802510
  C      -4.867707     -1.212780      1.877001
  C      -3.528815      5.937436      6.223287
  C      -3.698998      6.267065      4.750140
  C      -4.129932      5.048273      3.926844
  N      -5.474136      5.068073      3.550095
  C      -5.827475      4.504695      2.406522
  N      -5.042322      4.016315      1.422894
  C      -3.712220      4.067557      1.666378
  C      -2.805344      3.762500      0.611717
  C      -1.443556      3.870529      0.787833
  C      -0.904666      4.296398      2.025277
  C      -1.753146      4.618847      3.065074
  C      -3.168554      4.499916      2.931832
  C      -6.546018      2.329303      4.849901
  C      -6.487117      1.286135      3.708726
  C      -7.804663      1.025812      3.046548
  N      -8.165754      1.848276      2.066825
  C      -9.331317      1.583302      1.423158
  N     -10.164411      0.581791      1.636661
  C      -9.830145     -0.263463      2.657498
  C     -10.677780     -1.361454      2.948001
  C     -10.366325     -2.225091      3.977496
  C      -9.201982     -2.025704      4.755655
  C      -8.354607     -0.970776      4.485470
  C      -8.642527     -0.069671      3.430223
  H      -2.366320      1.864996      2.422000
  H      -0.929899      0.999431      3.000249
  H      -3.140057     -0.603870      3.832343
  H      -1.994845     -0.984434      2.562139
  H      -4.820229      1.574463     -0.683607
  H      -7.732170     -1.881009      0.101040
  H      -7.840714     -3.745419      1.765026
  H      -6.045877     -3.997524      3.471914
  H      -4.168694     -2.402340      3.561596
  H      -4.507588      5.989890      6.740286
  H      -2.868096      6.678793      6.714358
  H      -4.460872      7.049374      4.621801
  H      -2.755157      6.659393      4.346397
  H      -6.903758      4.467735      2.202852
  H      -3.231166      3.459379     -0.344990
  H      -0.770933      3.632855     -0.039049
  H       0.175376      4.386044      2.150322
  H      -1.342127      4.980353      4.009669
  H      -7.403826      2.119096      5.511916
  H      -6.693882      3.330846      4.424305
  H      -5.790348      1.660238      2.944576
  H      -6.071546      0.352574      4.110883
  H      -9.592412      2.278666      0.619171
  H     -11.572139     -1.491953      2.337006
  H     -11.022374     -3.069336      4.196889
  H      -8.971207     -2.716869      5.567981
  H      -7.451970     -0.835617      5.080961
86
Coordinates from ORCA-job orca E -6030.455343914502
  N      -2.247683      1.629515      4.519178
  Mo     -3.554211      3.041412      5.144697
  N      -5.314110      2.242029      5.613936
  C      -5.453002      1.431721      6.830941
  C      -4.094177      0.915992      7.271469
  N      -3.078249      1.987283      7.079028
  C      -1.712685      1.417032      6.902674
  C      -1.607353      0.780273      5.527989
  C      -3.121911      2.983635      8.185138
  C      -2.512984      4.286269      7.691615
  N      -3.017019      4.569417      6.342670
  H      -0.535769      0.643347      5.282565
  H      -2.041053     -0.241011      5.547239
  H      -1.003034      2.251372      6.981259
  H      -1.495474      0.696181      7.710059
  H      -2.783919      5.092923      8.392289
  H      -1.407736      4.227148      7.695212
  H      -4.181418      3.150044      8.422765
  H      -2.613836      2.580887      9.079275
  H      -6.113270      0.564869      6.650617
  H      -5.931816      2.026759      7.633785
  H      -3.800123      0.068186      6.638879
  H      -4.095316      0.582211      8.323363
  C      -1.967682      1.130249      3.173365
  C      -2.690718     -0.214713      2.887646
  C      -3.795788     -0.170233      1.861563
  N      -3.757614      0.783785      0.946290
  C      -4.769090      0.838680      0.039639
  N      -5.812147      0.039243     -0.050168
  C      -5.874170     -0.966032      0.874818
  C      -6.981731     -1.849515      0.850430
  C      -7.073776     -2.872145      1.770499
  C      -6.066207     -3.051101      2.745925
  C      -4.981815     -2.197398      2.798980
  C      -4.861228     -1.131916      1.871616
  C      -3.543110      5.927795      6.193969
  C      -3.697626      6.225302      4.712314
  C      -4.111182      4.986585      3.908269
  N      -5.457827      4.978702      3.532726
  C      -5.801248      4.441503      2.371306
  N      -5.008374      4.004767      1.370578
  C      -3.680058      4.064618      1.621215
  C      -2.765382      3.794229      0.563672
  C      -1.405567      3.907047      0.749956
  C      -0.876877      4.303618      2.002458
  C      -1.733424      4.590170      3.045136
  C      -3.145668      4.465459      2.899363
  C      -6.552314      2.264638      4.833954
  C      -6.482942      1.241144      3.677641
  C      -7.804217      0.965468      3.030275
  N      -8.173761      1.764846      2.035904
  C      -9.348603      1.490062      1.413916
  N     -10.184404      0.499084      1.663354
  C      -9.842094     -0.321533      2.701933
  C     -10.696441     -1.401251      3.038710
  C     -10.381396     -2.232181      4.094009
  C      -9.205447     -2.018908      4.851086
  C      -8.350956     -0.982606      4.535418
  C      -8.642761     -0.115239      3.453202
  H      -2.292593      1.869430      2.434546
  H      -0.877508      0.989213      3.043225
  H      -3.111403     -0.597824      3.827871
  H      -1.965650     -0.979412      2.557772
  H      -4.706083      1.654451     -0.685832
  H      -7.750416     -1.684047      0.094270
  H      -7.934002     -3.543043      1.756087
  H      -6.152949     -3.866184      3.466372
  H      -4.213955     -2.347469      3.558498
  H      -4.524038      6.007382      6.703405
  H      -2.871995      6.665033      6.676837
  H      -4.459047      7.002367      4.554505
  H      -2.748746      6.611889      4.314266
  H      -6.877347      4.380779      2.169418
  H      -3.184473      3.511692     -0.402430
  H      -0.726339      3.696396     -0.078766
  H       0.201771      4.397463      2.136331
  H      -1.329508      4.924242      4.003329
  H      -7.403942      2.029454      5.496228
  H      -6.718011      3.269968      4.424953
  H      -5.800730      1.637132      2.912075
  H      -6.048790      0.309272      4.063640
  H      -9.617081      2.170580      0.599692
  H     -11.600551     -1.541759      2.444545
  H     -11.044931     -3.059861      4.352115
  H      -8.973549     -2.682907      5.685541
  H      -7.441229     -0.834591      5.117294
86
Coordinates from ORCA-job orca E -6030.455891117109
  N      -2.242474      1.645427      4.517939
  Mo     -3.573887      3.039227      5.141443
  N      -5.318704      2.206608      5.610054
  C      -5.444032      1.398038      6.828297
  C      -4.077621      0.900505      7.265362
  N      -3.080500      1.990038      7.078619
  C      -1.704201      1.448510      6.900035
  C      -1.592178      0.807886      5.528448
  C      -3.144808      2.979160      8.188408
  C      -2.567371      4.297665      7.703205
  N      -3.065304      4.568129      6.350012
  H      -0.519299      0.680986      5.282901
  H      -2.014645     -0.218190      5.554185
  H      -1.013125      2.299034      6.972541
  H      -1.468356      0.735463      7.709267
  H      -2.872027      5.093757      8.402636
  H      -1.460379      4.272831      7.720923
  H      -4.207395      3.120671      8.428051
  H      -2.627006      2.582831      9.079608
  H      -6.095538      0.523435      6.653462
  H      -5.925532      1.989314      7.632616
  H      -3.769984      0.059501      6.630430
  H      -4.074701      0.563063      8.316173
  C      -1.952689      1.150543      3.173298
  C      -2.665440     -0.198819      2.882852
  C      -3.781058     -0.157069      1.868418
  N      -3.759421      0.802589      0.958387
  C      -4.780152      0.854803      0.062141
  N      -5.817595      0.047459     -0.022823
  C      -5.863264     -0.963146      0.897324
  C      -6.964742     -1.854306      0.879035
  C      -7.041240     -2.881535      1.795381
  C      -6.023756     -3.057336      2.761068
  C      -4.944741     -2.196432      2.807818
  C      -4.839753     -1.126225      1.883888
  C      -3.535077      5.944412      6.180774
  C      -3.655649      6.224525      4.693758
  C      -4.071347      4.971460      3.913661
  N      -5.425239      4.934339      3.564652
  C      -5.780064      4.409597      2.399095
  N      -4.999205      4.006871      1.376038
  C      -3.667519      4.064553      1.613972
  C      -2.762793      3.804609      0.545343
  C      -1.400713      3.905778      0.722712
  C      -0.860818      4.277742      1.978527
  C      -1.708292      4.552373      3.031624
  C      -3.121174      4.444638      2.891188
  C      -6.567184      2.235068      4.845586
  C      -6.509042      1.230623      3.673170
  C      -7.837201      0.970764      3.032152
  N      -8.207862      1.783374      2.049111
  C      -9.387560      1.522348      1.429908
  N     -10.227835      0.533909      1.673244
  C      -9.884147     -0.300878      2.700126
  C     -10.742890     -1.379512      3.029110
  C     -10.425894     -2.225603      4.071702
  C      -9.242962     -2.029868      4.822675
  C      -8.384299     -0.994720      4.514382
  C      -8.678913     -0.111148      3.446206
  H      -2.279520      1.887775      2.433367
  H      -0.861150      1.015349      3.048264
  H      -3.071761     -0.594877      3.823999
  H      -1.935759     -0.952873      2.538692
  H      -4.730163      1.675190     -0.659204
  H      -7.741448     -1.690814      0.130660
  H      -7.896698     -3.558708      1.785533
  H      -6.098199     -3.876184      3.478643
  H      -4.168871     -2.344660      3.559473
  H      -4.519553      6.061308      6.676183
  H      -2.845715      6.662683      6.665977
  H      -4.402325      7.009247      4.505699
  H      -2.693193      6.588833      4.307684
  H      -6.858447      4.328067      2.218419
  H      -3.191494      3.536788     -0.421014
  H      -0.728524      3.702904     -0.113562
  H       0.219412      4.361492      2.106553
  H      -1.294269      4.868186      3.992094
  H      -7.408166      1.981858      5.514779
  H      -6.744923      3.246260      4.455672
  H      -5.830000      1.633871      2.908472
  H      -6.076526      0.290879      4.041739
  H      -9.655383      2.213419      0.623992
  H     -11.651786     -1.507100      2.439329
  H     -11.093343     -3.051829      4.324086
  H      -9.009312     -2.706417      5.646494
  H      -7.469177     -0.860952      5.091251
86
Coordinates from ORCA-job orca E -6030.456618543690
  N      -2.243987      1.660565      4.505058
  Mo     -3.593019      3.039349      5.133502
  N      -5.327290      2.183568      5.599032
  C      -5.440319      1.358893      6.807091
  C      -4.066254      0.873823      7.234875
  N      -3.087368      1.982781      7.065461
  C      -1.699057      1.473993      6.885373
  C      -1.575089      0.836660      5.513631
  C      -3.176575      2.956890      8.184197
  C      -2.619078      4.289274      7.716905
  N      -3.099693      4.559379      6.357715
  H      -0.500367      0.728835      5.266782
  H      -1.977824     -0.197248      5.541830
  H      -1.029554      2.341726      6.956919
  H      -1.444565      0.766322      7.693848
  H      -2.953253      5.073549      8.416843
  H      -1.511914      4.289606      7.754868
  H      -4.242810      3.076804      8.419109
  H      -2.657361      2.560286      9.074235
  H      -6.082273      0.479051      6.624337
  H      -5.926481      1.934078      7.620485
  H      -3.745845      0.047407      6.587749
  H      -4.058769      0.520606      8.280555
  C      -1.957672      1.167647      3.158758
  C      -2.635972     -0.199218      2.867432
  C      -3.778591     -0.179582      1.882852
  N      -3.796303      0.777676      0.969647
  C      -4.835250      0.803928      0.093065
  N      -5.854807     -0.028156      0.030009
  C      -5.858371     -1.037984      0.952268
  C      -6.938281     -1.955580      0.956333
  C      -6.973982     -2.981245      1.877207
  C      -5.933930     -3.130837      2.823020
  C      -4.874273     -2.245286      2.846412
  C      -4.813086     -1.173839      1.919854
  C      -3.502747      5.957431      6.186337
  C      -3.612542      6.240840      4.700253
  C      -4.031153      4.984606      3.929905
  N      -5.391322      4.924065      3.605118
  C      -5.758863      4.419189      2.432738
  N      -4.991127      4.051776      1.388768
  C      -3.654986      4.102389      1.614663
  C      -2.760519      3.847174      0.536483
  C      -1.396078      3.933891      0.705086
  C      -0.844646      4.284821      1.962023
  C      -1.683291      4.553414      3.024139
  C      -3.096356      4.463663      2.889219
  C      -6.586208      2.234231      4.851977
  C      -6.545838      1.259092      3.655227
  C      -7.881679      1.018010      3.023686
  N      -8.253582      1.845942      2.054157
  C      -9.438532      1.599742      1.438926
  N     -10.280291      0.610205      1.670894
  C      -9.933012     -0.242714      2.681771
  C     -10.788937     -1.328825      2.992372
  C     -10.465244     -2.196429      4.014966
  C      -9.279053     -2.014829      4.764256
  C      -8.422951     -0.972582      4.473122
  C      -8.724562     -0.067400      3.425583
  H      -2.305783      1.896213      2.419500
  H      -0.864245      1.056518      3.027476
  H      -2.999926     -0.625528      3.812104
  H      -1.891071     -0.921774      2.489366
  H      -4.818525      1.623895     -0.630342
  H      -7.733193     -1.811443      0.223227
  H      -7.815297     -3.676496      1.887513
  H      -5.975287     -3.949195      3.543803
  H      -4.080349     -2.373891      3.582705
  H      -4.480790      6.115358      6.683994
  H      -2.783310      6.643640      6.673068
  H      -4.347305      7.034599      4.501996
  H      -2.642724      6.590149      4.319582
  H      -6.839470      4.327971      2.268484
  H      -3.199172      3.590610     -0.428839
  H      -0.731054      3.733139     -0.137330
  H       0.237218      4.356244      2.083817
  H      -1.259883      4.851552      3.986347
  H      -7.419735      1.965800      5.524490
  H      -6.765365      3.255479      4.489217
  H      -5.874836      1.678159      2.891771
  H      -6.110312      0.309883      3.994908
  H      -9.706705      2.303297      0.644409
  H     -11.699907     -1.446248      2.403647
  H     -11.128934     -3.029869      4.251424
  H      -9.040197     -2.708913      5.571786
  H      -7.503950     -0.851209      5.046347
86
Coordinates from ORCA-job orca E -6030.457473917034
  N      -2.235684      1.675113      4.490754
  Mo     -3.603966      3.034671      5.120155
  N      -5.333071      2.159885      5.567397
  C      -5.436867      1.310137      6.758231
  C      -4.056912      0.837367      7.177497
  N      -3.097912      1.968237      7.039545
  C      -1.695971      1.495156      6.868090
  C      -1.547938      0.865859      5.495003
  C      -3.222107      2.921922      8.170977
  C      -2.687332      4.271251      7.726900
  N      -3.144799      4.543801      6.361725
  H      -0.469957      0.783929      5.251822
  H      -1.924662     -0.178097      5.520156
  H      -1.050814      2.380531      6.947120
  H      -1.428200      0.790953      7.675628
  H      -3.051652      5.042693      8.427115
  H      -1.581265      4.296474      7.787571
  H      -4.292774      3.014409      8.397393
  H      -2.704379      2.523905      9.061120
  H      -6.066558      0.425030      6.557613
  H      -5.933200      1.860072      7.583335
  H      -3.720622      0.033980      6.510346
  H      -4.047343      0.457269      8.213852
  C      -1.957173      1.191081      3.140857
  C      -2.596209     -0.192178      2.842914
  C      -3.775516     -0.186048      1.902126
  N      -3.840470      0.777465      0.997371
  C      -4.908275      0.792623      0.155538
  N      -5.912966     -0.059023      0.118413
  C      -5.865946     -1.077795      1.029809
  C      -6.926849     -2.017062      1.058618
  C      -6.914871     -3.050033      1.972099
  C      -5.842414     -3.187460      2.882882
  C      -4.798993     -2.282539      2.879952
  C      -4.788020     -1.201349      1.962639
  C      -3.517572      5.950040      6.183238
  C      -3.608431      6.232741      4.693809
  C      -3.998282      4.977222      3.913130
  N      -5.355540      4.860067      3.599009
  C      -5.709872      4.379952      2.407403
  N      -4.934121      4.069910      1.356275
  C      -3.596428      4.129142      1.593005
  C      -2.690012      3.877871      0.525682
  C      -1.326665      3.958597      0.713897
  C      -0.792105      4.297415      1.980154
  C      -1.645881      4.561188      3.033538
  C      -3.054531      4.483728      2.873012
  C      -6.603991      2.232461      4.841617
  C      -6.585425      1.291942      3.617534
  C      -7.935362      1.067274      3.011726
  N      -8.326148      1.911497      2.063812
  C      -9.527669      1.680639      1.474542
  N     -10.365996      0.689041      1.708279
  C      -9.996914     -0.182291      2.695782
  C     -10.843778     -1.276417      3.002276
  C     -10.495946     -2.163798      3.999703
  C      -9.296079     -1.992758      4.729440
  C      -8.448323     -0.942905      4.441498
  C      -8.773058     -0.020244      3.416874
  H      -2.332664      1.912437      2.407165
  H      -0.862540      1.111420      2.998165
  H      -2.901075     -0.661670      3.787545
  H      -1.840370     -0.873156      2.411967
  H      -4.932670      1.623122     -0.555383
  H      -7.747233     -1.881683      0.352448
  H      -7.744155     -3.759356      2.004815
  H      -5.845105     -4.012128      3.597653
  H      -3.979161     -2.401966      3.589008
  H      -4.497647      6.125990      6.672672
  H      -2.792396      6.622343      6.678848
  H      -4.340140      7.025664      4.480454
  H      -2.632451      6.582674      4.330667
  H      -6.786768      4.253528      2.244467
  H      -3.117055      3.621485     -0.445187
  H      -0.650347      3.758250     -0.119538
  H       0.288316      4.361189      2.118017
  H      -1.236482      4.846266      4.005215
  H      -7.428125      1.943823      5.517873
  H      -6.789539      3.263436      4.509882
  H      -5.930626      1.732822      2.852636
  H      -6.141712      0.334645      3.922310
  H      -9.810572      2.399130      0.698795
  H     -11.765885     -1.385747      2.429549
  H     -11.150095     -3.005921      4.230627
  H      -9.039346     -2.702119      5.517956
  H      -7.517237     -0.829665      4.996969
86
Coordinates from ORCA-job orca E -6030.458137509198
  N      -2.230605      1.684106      4.492700
  Mo     -3.604092      3.031413      5.125094
  N      -5.340592      2.159897      5.544207
  C      -5.442531      1.278810      6.711409
  C      -4.060746      0.807050      7.120208
  N      -3.110071      1.950231      7.020515
  C      -1.698862      1.498120      6.861990
  C      -1.526072      0.882634      5.484948
  C      -3.262126      2.882622      8.165782
  C      -2.735706      4.243164      7.744064
  N      -3.166127      4.524455      6.374118
  H      -0.445581      0.823295      5.245495
  H      -1.881015     -0.169539      5.499750
  H      -1.069438      2.393333      6.954814
  H      -1.428873      0.791455      7.667041
  H      -3.115957      5.008818      8.443522
  H      -1.631292      4.277107      7.825109
  H      -4.335766      2.956712      8.383789
  H      -2.750852      2.478368      9.056912
  H      -6.064969      0.393946      6.485221
  H      -5.948386      1.799539      7.550184
  H      -3.715677      0.031319      6.426191
  H      -4.050917      0.392313      8.143373
  C      -1.977718      1.211559      3.136962
  C      -2.570832     -0.189832      2.836865
  C      -3.787283     -0.203414      1.943852
  N      -3.908125      0.771404      1.057032
  C      -5.002835      0.771552      0.249791
  N      -5.983654     -0.108308      0.232275
  C      -5.876238     -1.141441      1.122403
  C      -6.906479     -2.114171      1.165391
  C      -6.836680     -3.160845      2.060933
  C      -5.731865     -3.281919      2.934618
  C      -4.715054     -2.347574      2.913929
  C      -4.765882     -1.249481      2.018196
  C      -3.516258      5.934540      6.176492
  C      -3.616872      6.208280      4.680155
  C      -3.982981      4.969340      3.872231
  N      -5.332209      4.804958      3.562201
  C      -5.671483      4.366485      2.342705
  N      -4.886631      4.115240      1.293556
  C      -3.545596      4.174104      1.548812
  C      -2.623621      3.924954      0.498411
  C      -1.261796      3.990485      0.716163
  C      -0.751009      4.308623      1.993689
  C      -1.626187      4.571851      3.034384
  C      -3.028044      4.518243      2.837700
  C      -6.621481      2.253491      4.836349
  C      -6.622327      1.352047      3.582241
  C      -7.985284      1.143319      3.001882
  N      -8.405901      2.011834      2.087749
  C      -9.624906      1.792182      1.528591
  N     -10.451756      0.790544      1.758071
  C     -10.050276     -0.105003      2.710695
  C     -10.878184     -1.216454      3.004494
  C     -10.493752     -2.131710      3.962425
  C      -9.279069     -1.968523      4.669037
  C      -8.449666     -0.901065      4.393500
  C      -8.808861      0.045646      3.403667
  H      -2.394015      1.924023      2.415257
  H      -0.884665      1.172621      2.968906
  H      -2.808217     -0.701670      3.778609
  H      -1.806157     -0.823399      2.351515
  H      -5.075498      1.617957     -0.438533
  H      -7.752222     -1.990961      0.487679
  H      -7.645931     -3.892602      2.110053
  H      -5.687582     -4.117584      3.635085
  H      -3.868987     -2.453666      3.594011
  H      -4.490034      6.134796      6.671977
  H      -2.779414      6.597185      6.665262
  H      -4.348875      7.001312      4.466989
  H      -2.641995      6.560921      4.318147
  H      -6.743197      4.216643      2.173817
  H      -3.033584      3.674059     -0.481166
  H      -0.570511      3.788107     -0.104454
  H       0.327014      4.355798      2.154837
  H      -1.239078      4.836948      4.019000
  H      -7.439116      1.943807      5.512378
  H      -6.813716      3.293395      4.536104
  H      -5.982642      1.819408      2.820378
  H      -6.170157      0.387555      3.850473
  H      -9.930430      2.528244      0.778483
  H     -11.812726     -1.319671      2.451169
  H     -11.128906     -2.991447      4.179090
  H      -8.994550     -2.699826      5.427314
  H      -7.504653     -0.792700      4.927135
86
Coordinates from ORCA-job orca E -6030.460183303472
  N      -2.242533      1.691004      4.494762
  Mo     -3.636501      3.020303      5.123397
  N      -5.360088      2.126575      5.547438
  C      -5.445386      1.242753      6.712814
  C      -4.054592      0.794122      7.116824
  N      -3.119843      1.951063      7.016642
  C      -1.703356      1.516257      6.858515
  C      -1.523578      0.900919      5.482819
  C      -3.282960      2.883675      8.159773
  C      -2.774565      4.249636      7.736958
  N      -3.199137      4.517816      6.361945
  H      -0.442491      0.858937      5.241578
  H      -1.861485     -0.157087      5.497966
  H      -1.085727      2.419937      6.947888
  H      -1.423427      0.815879      7.665415
  H      -3.173549      5.011865      8.429757
  H      -1.671295      4.303856      7.827860
  H      -4.357293      2.943858      8.378166
  H      -2.766578      2.489022      9.052348
  H      -6.052356      0.346940      6.486376
  H      -5.959688      1.752820      7.553236
  H      -3.699323      0.027112      6.418317
  H      -4.034084      0.376692      8.138733
  C      -1.977207      1.228586      3.139019
  C      -2.559420     -0.176213      2.835064
  C      -3.784150     -0.186708      1.953687
  N      -3.907752      0.794531      1.074429
  C      -5.007801      0.804872      0.275399
  N      -5.992680     -0.070886      0.260002
  C      -5.884384     -1.108920      1.144073
  C      -6.920279     -2.075479      1.190886
  C      -6.850651     -3.126114      2.081720
  C      -5.740772     -3.256744      2.947850
  C      -4.718460     -2.328454      2.923758
  C      -4.767986     -1.227253      2.031587
  C      -3.493488      5.939308      6.153659
  C      -3.604119      6.194364      4.657552
  C      -3.923404      4.934999      3.864862
  N      -5.265843      4.695521      3.571056
  C      -5.598592      4.262445      2.344044
  N      -4.816440      4.070637      1.284284
  C      -3.473197      4.179629      1.530401
  C      -2.551385      3.959166      0.475400
  C      -1.190310      4.058315      0.689060
  C      -0.683858      4.383282      1.965929
  C      -1.561440      4.620461      3.011106
  C      -2.960339      4.532922      2.817581
  C      -6.646801      2.215891      4.851877
  C      -6.656707      1.311737      3.599490
  C      -8.018770      1.112064      3.016307
  N      -8.435171      1.992071      2.111710
  C      -9.656219      1.786519      1.553852
  N     -10.491920      0.790927      1.778324
  C     -10.094582     -0.117095      2.721040
  C     -10.930954     -1.224031      3.008023
  C     -10.550097     -2.151665      3.955470
  C      -9.331589     -2.005151      4.659039
  C      -8.494706     -0.941838      4.391006
  C      -8.849322      0.016938      3.410774
  H      -2.397111      1.938230      2.416904
  H      -0.882757      1.201458      2.975381
  H      -2.779872     -0.699480      3.774828
  H      -1.794538     -0.796334      2.333686
  H      -5.079927      1.654860     -0.408459
  H      -7.769673     -1.944721      0.519182
  H      -7.663357     -3.853630      2.133351
  H      -5.696693     -4.095168      3.645039
  H      -3.868721     -2.441624      3.597968
  H      -4.454347      6.174999      6.658278
  H      -2.730279      6.582641      6.629097
  H      -4.354156      6.967765      4.434511
  H      -2.637996      6.564691      4.289184
  H      -6.665295      4.060214      2.188942
  H      -2.958149      3.698540     -0.502891
  H      -0.497012      3.876242     -0.134619
  H       0.393446      4.453742      2.123961
  H      -1.178684      4.879864      3.999167
  H      -7.459158      1.910154      5.536395
  H      -6.838596      3.255266      4.548965
  H      -6.013963      1.775797      2.838944
  H      -6.209666      0.344973      3.867221
  H      -9.958815      2.533723      0.814483
  H     -11.868614     -1.314266      2.457771
  H     -11.191446     -3.008365      4.166485
  H      -9.049848     -2.746344      5.408753
  H      -7.547034     -0.846456      4.922017
86
Coordinates from ORCA-job orca E -6030.462845989385
  N      -2.262637      1.691162      4.488079
  Mo     -3.685039      2.996862      5.112561
  N      -5.379513      2.066381      5.573944
  C      -5.431578      1.197569      6.753429
  C      -4.024472      0.789009      7.150769
  N      -3.113797      1.962261      7.015834
  C      -1.696184      1.538977      6.849386
  C      -1.525585      0.914809      5.478261
  C      -3.271745      2.914346      8.146708
  C      -2.779499      4.277270      7.702422
  N      -3.222778      4.521117      6.323909
  H      -0.445483      0.892012      5.229320
  H      -1.845376     -0.148392      5.500255
  H      -1.084524      2.448031      6.921539
  H      -1.402169      0.851843      7.661398
  H      -3.181911      5.042144      8.388293
  H      -1.675561      4.345057      7.783071
  H      -4.344768      2.969970      8.373073
  H      -2.741709      2.539822      9.040185
  H      -6.014383      0.281444      6.546184
  H      -5.952046      1.708699      7.588768
  H      -3.660297      0.017195      6.460760
  H      -3.978692      0.392996      8.179992
  C      -1.962878      1.226628      3.137135
  C      -2.570961     -0.168446      2.838023
  C      -3.779433     -0.151583      1.936637
  N      -3.848270      0.823428      1.044893
  C      -4.929944      0.865174      0.224916
  N      -5.947237      0.027266      0.196569
  C      -5.901754     -0.998488      1.099163
  C      -6.977686     -1.919559      1.139951
  C      -6.969188     -2.957606      2.047030
  C      -5.886857     -3.116457      2.943292
  C      -4.828089     -2.229698      2.929307
  C      -4.809697     -1.146566      2.013915
  C      -3.478737      5.953384      6.127514
  C      -3.604938      6.218377      4.644989
  C      -3.865272      4.932379      3.870516
  N      -5.201721      4.642394      3.580683
  C      -5.522197      4.178978      2.362146
  N      -4.735814      4.009375      1.298480
  C      -3.396567      4.177973      1.534959
  C      -2.480130      3.985158      0.470326
  C      -1.121594      4.135210      0.668911
  C      -0.614969      4.486965      1.940482
  C      -1.485902      4.699909      2.992418
  C      -2.884252      4.557132      2.819311
  C      -6.664855      2.126669      4.882969
  C      -6.663189      1.177856      3.662730
  C      -8.008987      0.970565      3.047142
  N      -8.381565      1.839444      2.115368
  C      -9.585533      1.646314      1.524471
  N     -10.452061      0.675988      1.747466
  C     -10.103018     -0.222437      2.718167
  C     -10.978652     -1.298282      3.009808
  C     -10.651065     -2.212034      3.990182
  C      -9.445274     -2.085073      4.719086
  C      -8.571218     -1.052798      4.447975
  C      -8.872312     -0.103895      3.438023
  H      -2.360375      1.934950      2.403960
  H      -0.864766      1.186623      2.993275
  H      -2.821888     -0.672650      3.781218
  H      -1.815566     -0.810848      2.353818
  H      -4.950554      1.702028     -0.478695
  H      -7.804767     -1.768182      0.444924
  H      -7.806832     -3.654754      2.086179
  H      -5.891904     -3.945437      3.653145
  H      -3.999781     -2.366439      3.624491
  H      -4.429589      6.197434      6.642716
  H      -2.697559      6.585149      6.596676
  H      -4.384515      6.963537      4.429236
  H      -2.652872      6.622737      4.270741
  H      -6.587956      3.942858      2.217062
  H      -2.886100      3.706083     -0.502853
  H      -0.431018      3.975637     -0.161687
  H       0.460998      4.596343      2.086668
  H      -1.099954      4.974484      3.977754
  H      -7.476605      1.848214      5.579068
  H      -6.849587      3.155674      4.545615
  H      -6.004345      1.616831      2.903572
  H      -6.226296      0.217600      3.967215
  H      -9.854229      2.389363      0.768743
  H     -11.905654     -1.372970      2.439616
  H     -11.326752     -3.041690      4.208974
  H      -9.204840     -2.814286      5.494731
  H      -7.638022     -0.973157      5.004142
86
Coordinates from ORCA-job orca E -6030.467072058677
  N      -2.276363      1.705750      4.476704
  Mo     -3.718429      2.979034      5.119152
  N      -5.394894      2.024210      5.590649
  C      -5.411120      1.137410      6.759398
  C      -3.988070      0.757476      7.134968
  N      -3.104693      1.954369      7.005040
  C      -1.679310      1.563991      6.830819
  C      -1.503775      0.948163      5.456429
  C      -3.276969      2.899440      8.143645
  C      -2.816306      4.276147      7.703878
  N      -3.258379      4.509629      6.321873
  H      -0.425949      0.960579      5.197538
  H      -1.789395     -0.124276      5.477372
  H      -1.088423      2.486981      6.899193
  H      -1.364247      0.884522      7.641006
  H      -3.238801      5.031691      8.387837
  H      -1.714355      4.369654      7.788962
  H      -4.349240      2.928973      8.378302
  H      -2.732301      2.532845      9.031314
  H      -5.973424      0.209212      6.549452
  H      -5.933425      1.625429      7.606982
  H      -3.614957      0.006186      6.427188
  H      -3.918112      0.347333      8.157113
  C      -1.983211      1.253066      3.117584
  C      -2.559879     -0.153348      2.811534
  C      -3.794571     -0.148237      1.945562
  N      -3.893189      0.825699      1.054416
  C      -4.990269      0.853938      0.255372
  N      -5.998743      0.004033      0.248218
  C      -5.924157     -1.019048      1.151914
  C      -6.988196     -1.952319      1.216337
  C      -6.950503     -2.987198      2.126365
  C      -5.849211     -3.131449      3.002032
  C      -4.800555     -2.233353      2.964237
  C      -4.812032     -1.153262      2.045236
  C      -3.502158      5.939839      6.107783
  C      -3.645416      6.208556      4.624142
  C      -3.834271      4.926198      3.820022
  N      -5.155801      4.591997      3.503604
  C      -5.443248      4.155127      2.261062
  N      -4.633463      4.045209      1.213907
  C      -3.297543      4.228159      1.486730
  C      -2.358210      4.043288      0.443835
  C      -1.002778      4.189759      0.677289
  C      -0.531917      4.530525      1.963421
  C      -1.429977      4.737004      2.995280
  C      -2.821588      4.596862      2.787677
  C      -6.690639      2.096566      4.923381
  C      -6.703600      1.152865      3.698540
  C      -8.055240      0.966685      3.089407
  N      -8.415373      1.858378      2.174743
  C      -9.618684      1.695178      1.576539
  N     -10.497321      0.730323      1.775649
  C     -10.160951     -0.194784      2.725964
  C     -11.047242     -1.270290      2.985364
  C     -10.730962     -2.214120      3.940377
  C      -9.526269     -2.119135      4.676020
  C      -8.642252     -1.087580      4.436976
  C      -8.931619     -0.106860      3.453737
  H      -2.409608      1.953371      2.392938
  H      -0.886404      1.246656      2.959618
  H      -2.766673     -0.682839      3.751310
  H      -1.803724     -0.764223      2.289643
  H      -5.035883      1.692456     -0.444968
  H      -7.830254     -1.812477      0.536920
  H      -7.779529     -3.693394      2.183872
  H      -5.830941     -3.958440      3.714033
  H      -3.957061     -2.358621      3.643042
  H      -4.441098      6.197466      6.638144
  H      -2.707963      6.568272      6.559648
  H      -4.451791      6.925149      4.413428
  H      -2.709348      6.656802      4.256077
  H      -6.501703      3.900077      2.092126
  H      -2.739565      3.767879     -0.540540
  H      -0.291300      4.035222     -0.136377
  H       0.540113      4.636290      2.139635
  H      -1.069227      4.998670      3.994776
  H      -7.496931      1.821458      5.626638
  H      -6.869194      3.129114      4.591573
  H      -6.047215      1.594311      2.939407
  H      -6.271627      0.187439      3.994194
  H      -9.873122      2.457123      0.832610
  H     -11.972563     -1.321410      2.409872
  H     -11.413897     -3.044231      4.132431
  H      -9.294440     -2.872419      5.431052
  H      -7.709970     -1.033358      4.997222
86
Coordinates from ORCA-job orca E -6030.471833676200
  N      -2.319283      1.705277      4.506448
  Mo     -3.754133      2.973219      5.165437
  N      -5.433100      2.025325      5.649095
  C      -5.437333      1.138785      6.820460
  C      -4.009115      0.756537      7.181667
  N      -3.115185      1.948322      7.037001
  C      -1.691682      1.546446      6.852986
  C      -1.531367      0.939677      5.471420
  C      -3.268557      2.899178      8.177878
  C      -2.804370      4.272533      7.727757
  N      -3.253626      4.499564      6.345994
  H      -0.457471      0.954958      5.199372
  H      -1.816814     -0.132446      5.485712
  H      -1.093055      2.464605      6.920083
  H      -1.375516      0.862111      7.658999
  H      -3.217398      5.037268      8.408495
  H      -1.701615      4.359936      7.801963
  H      -4.338004      2.935020      8.424848
  H      -2.717015      2.530625      9.060066
  H      -5.999577      0.208620      6.616206
  H      -5.953196      1.626390      7.672009
  H      -3.649764      0.004064      6.468629
  H      -3.926861      0.347006      8.202984
  C      -2.033380      1.269558      3.137352
  C      -2.600667     -0.136749      2.808144
  C      -3.834415     -0.134690      1.938422
  N      -3.937324      0.841975      1.049615
  C      -5.029279      0.863145      0.243236
  N      -6.030244      0.003521      0.228593
  C      -5.951565     -1.020615      1.130823
  C      -7.007519     -1.963845      1.189453
  C      -6.966168     -2.998814      2.099822
  C      -5.867975     -3.134359      2.980963
  C      -4.826616     -2.227631      2.947989
  C      -4.843109     -1.147281      2.029635
  C      -3.462428      5.925263      6.083947
  C      -3.642684      6.145583      4.584979
  C      -3.770100      4.862811      3.760000
  N      -5.066262      4.435746      3.450986
  C      -5.332454      4.023513      2.182468
  N      -4.525388      4.015582      1.142330
  C      -3.192248      4.272060      1.420298
  C      -2.248503      4.144994      0.379018
  C      -0.897003      4.346237      0.618170
  C      -0.450692      4.683743      1.908304
  C      -1.364390      4.833273      2.942330
  C      -2.741349      4.638889      2.725350
  C      -6.734676      2.092121      4.988101
  C      -6.740455      1.135930      3.771673
  C      -8.083272      0.950908      3.141674
  N      -8.429789      1.841311      2.217810
  C      -9.621914      1.675768      1.596327
  N     -10.500148      0.707165      1.778457
  C     -10.176612     -0.215920      2.734620
  C     -11.060163     -1.297965      2.973997
  C     -10.754226     -2.243592      3.930236
  C      -9.563887     -2.144156      4.688410
  C      -8.683265     -1.105560      4.470509
  C      -8.962193     -0.123531      3.486647
  H      -2.461762      1.980266      2.421575
  H      -0.938077      1.272685      2.980292
  H      -2.803023     -0.681539      3.739672
  H      -1.838724     -0.732544      2.276223
  H      -5.078815      1.705356     -0.452113
  H      -7.847350     -1.830713      0.505920
  H      -7.790730     -3.712331      2.153729
  H      -5.846488     -3.961028      3.693220
  H      -3.984957     -2.344674      3.631234
  H      -4.383178      6.215754      6.630997
  H      -2.649763      6.554774      6.495210
  H      -4.479883      6.825194      4.377117
  H      -2.732419      6.625610      4.191931
  H      -6.372901      3.712005      2.010283
  H      -2.614871      3.865148     -0.610282
  H      -0.177300      4.235541     -0.195323
  H       0.615086      4.830918      2.093860
  H      -1.022019      5.082255      3.950739
  H      -7.542474      1.823601      5.693026
  H      -6.913087      3.120297      4.640872
  H      -6.070972      1.569924      3.018442
  H      -6.315633      0.171779      4.082453
  H      -9.860261      2.433117      0.841717
  H     -11.974070     -1.353867      2.380932
  H     -11.433032     -3.079422      4.105436
  H      -9.339989     -2.899671      5.443491
  H      -7.759808     -1.046478      5.046548
86
Coordinates from ORCA-job orca E -6030.473871471030
  N      -2.333063      1.695507      4.503718
  Mo     -3.765396      2.963194      5.174497
  N      -5.446548      2.017686      5.672615
  C      -5.445773      1.129946      6.847501
  C      -4.015791      0.738482      7.200939
  N      -3.109969      1.924289      7.043566
  C      -1.688417      1.510685      6.850482
  C      -1.537108      0.918919      5.459818
  C      -3.245849      2.876974      8.187803
  C      -2.782773      4.252785      7.731906
  N      -3.239204      4.485346      6.350956
  H      -0.465957      0.936727      5.179485
  H      -1.824510     -0.152520      5.463146
  H      -1.082078      2.423467      6.924005
  H      -1.374695      0.816308      7.648975
  H      -3.193904      5.017265      8.415136
  H      -1.680456      4.342036      7.798461
  H      -4.312598      2.916614      8.446020
  H      -2.686927      2.503657      9.063062
  H      -6.012889      0.201677      6.645944
  H      -5.954278      1.619793      7.701895
  H      -3.668923     -0.018653      6.487047
  H      -3.929672      0.330334      8.222437
  C      -2.045425      1.264859      3.132025
  C      -2.599216     -0.144536      2.794871
  C      -3.835414     -0.153630      1.929154
  N      -3.939841      0.810688      1.027364
  C      -5.034079      0.821883      0.224162
  N      -6.035058     -0.037694      0.222824
  C      -5.955442     -1.048251      1.139847
  C      -7.013970     -1.987365      1.216521
  C      -6.974693     -3.005826      2.145265
  C      -5.874721     -3.130660      3.025544
  C      -4.829757     -2.229097      2.973683
  C      -4.845008     -1.163622      2.037688
  C      -3.447286      5.915092      6.082497
  C      -3.676651      6.144540      4.582036
  C      -3.743270      4.878737      3.713561
  N      -5.013163      4.377362      3.412880
  C      -5.264575      3.959782      2.139880
  N      -4.461686      4.007042      1.103674
  C      -3.137293      4.325985      1.382933
  C      -2.187391      4.228861      0.346832
  C      -0.841883      4.479408      0.589608
  C      -0.415279      4.835165      1.878635
  C      -1.341882      4.954170      2.909739
  C      -2.707137      4.713391      2.685247
  C      -6.752878      2.081000      5.013956
  C      -6.764546      1.102803      3.814716
  C      -8.101203      0.933193      3.167552
  N      -8.416738      1.819097      2.227856
  C      -9.596313      1.663073      1.580705
  N     -10.488644      0.705152      1.750440
  C     -10.196528     -0.212671      2.721845
  C     -11.093263     -1.287045      2.946101
  C     -10.815575     -2.231206      3.912431
  C      -9.642214     -2.136987      4.697805
  C      -8.749701     -1.105169      4.496032
  C      -8.999138     -0.126848      3.501392
  H      -2.473776      1.978814      2.417445
  H      -0.950337      1.274287      2.980630
  H      -2.790511     -0.696721      3.723916
  H      -1.832615     -0.728001      2.255254
  H      -5.083639      1.655161     -0.481880
  H      -7.855417     -1.862662      0.533473
  H      -7.803057     -3.713806      2.214611
  H      -5.855133     -3.944413      3.752511
  H      -3.987276     -2.337268      3.657237
  H      -4.348972      6.216877      6.656865
  H      -2.617568      6.536785      6.467433
  H      -4.559542      6.772980      4.405900
  H      -2.806519      6.687848      4.181377
  H      -6.281408      3.578332      1.977557
  H      -2.540103      3.929120     -0.641699
  H      -0.115423      4.390769     -0.220311
  H       0.643418      5.020268      2.070470
  H      -1.013949      5.216717      3.919183
  H      -7.562774      1.831614      5.723578
  H      -6.924031      3.101882      4.645385
  H      -6.078633      1.511959      3.062218
  H      -6.361422      0.136527      4.146969
  H      -9.805392      2.413623      0.810214
  H     -11.993248     -1.339775      2.331809
  H     -11.503141     -3.062358      4.074387
  H      -9.440874     -2.891059      5.460534
  H      -7.837911     -1.049333      5.091614
86
Coordinates from ORCA-job orca E -6030.475960646388
  N      -2.323986      1.721604      4.501744
  Mo     -3.754291      2.993232      5.174358
  N      -5.451298      2.042948      5.655576
  C      -5.475963      1.152600      6.834089
  C      -4.056721      0.732143      7.206897
  N      -3.128154      1.902615      7.056293
  C      -1.707352      1.470518      6.868603
  C      -1.547185      0.913226      5.460047
  C      -3.263543      2.845739      8.209067
  C      -2.781746      4.225388      7.776467
  N      -3.213806      4.490505      6.391476
  H      -0.474825      0.922302      5.187912
  H      -1.852386     -0.152438      5.435190
  H      -1.087753      2.371613      6.974296
  H      -1.415197      0.749918      7.651932
  H      -3.202017      4.980146      8.466053
  H      -1.680628      4.308159      7.859528
  H      -4.333509      2.895193      8.453199
  H      -2.719137      2.452824      9.084506
  H      -6.055233      0.234650      6.620228
  H      -5.985195      1.650103      7.683504
  H      -3.715401     -0.035723      6.501553
  H      -3.993453      0.324830      8.230295
  C      -2.028266      1.307650      3.125161
  C      -2.578017     -0.100454      2.770851
  C      -3.805378     -0.125798      1.892851
  N      -3.909073      0.812205      0.963888
  C      -5.001397      0.794719      0.156042
  N      -5.997971     -0.068380      0.173284
  C      -5.918343     -1.051658      1.118697
  C      -6.976819     -1.988408      1.220779
  C      -6.941923     -2.975321      2.182678
  C      -5.843767     -3.074300      3.067791
  C      -4.797731     -2.176201      2.989435
  C      -4.811310     -1.138258      2.022675
  C      -3.383502      5.930247      6.121156
  C      -3.597944      6.152690      4.612079
  C      -3.715014      4.878731      3.753379
  N      -5.001698      4.396928      3.501059
  C      -5.294816      3.969328      2.240200
  N      -4.527848      4.013267      1.177141
  C      -3.193117      4.323009      1.406099
  C      -2.279802      4.221905      0.338216
  C      -0.923583      4.463287      0.532772
  C      -0.450941      4.813898      1.806130
  C      -1.344641      4.936228      2.868263
  C      -2.717454      4.707908      2.687050
  C      -6.754440      2.079357      4.975497
  C      -6.764305      1.069799      3.803844
  C      -8.093719      0.908794      3.136341
  N      -8.392164      1.776497      2.171104
  C      -9.570802      1.608883      1.515799
  N     -10.466320      0.656168      1.697176
  C     -10.189741     -0.237058      2.693706
  C     -11.092036     -1.303371      2.933817
  C     -10.831217     -2.221312      3.929864
  C      -9.671643     -2.104712      4.732644
  C      -8.773425     -1.080692      4.513927
  C      -9.003869     -0.134074      3.485986
  H      -2.443804      2.038553      2.417859
  H      -0.932813      1.309384      2.984708
  H      -2.781166     -0.652042      3.696890
  H      -1.800648     -0.681522      2.242321
  H      -5.051831      1.605029     -0.576279
  H      -7.818135     -1.883010      0.534442
  H      -7.774429     -3.675883      2.276020
  H      -5.828641     -3.863021      3.821875
  H      -3.958691     -2.263012      3.680315
  H      -4.264646      6.278819      6.700790
  H      -2.522651      6.515807      6.489612
  H      -4.480974      6.781902      4.435137
  H      -2.733952      6.696517      4.203902
  H      -6.316598      3.599806      2.109290
  H      -2.669893      3.928895     -0.638097
  H      -0.226923      4.372634     -0.302375
  H       0.613716      4.996325      1.963499
  H      -0.980132      5.206764      3.861918
  H      -7.567953      1.843157      5.685123
  H      -6.929242      3.086505      4.578689
  H      -6.057334      1.441830      3.049871
  H      -6.387256      0.104382      4.167720
  H      -9.777819      2.341653      0.728911
  H     -11.982558     -1.371338      2.307252
  H     -11.521575     -3.048046      4.102667
  H      -9.484247     -2.836545      5.519967
  H      -7.869885     -1.007782      5.121173
86
Coordinates from ORCA-job orca E -6030.478128083570
  N      -2.320393      1.726078      4.496086
  Mo     -3.774276      2.974272      5.164436
  N      -5.457989      2.000151      5.646641
  C      -5.466410      1.104492      6.818917
  C      -4.041220      0.704719      7.190841
  N      -3.133293      1.889023      7.050950
  C      -1.708960      1.482367      6.863439
  C      -1.534252      0.931730      5.454700
  C      -3.288459      2.831264      8.200198
  C      -2.831410      4.220795      7.771925
  N      -3.250107      4.475613      6.382166
  H      -0.461314      0.960648      5.185584
  H      -1.821880     -0.138713      5.426282
  H      -1.105434      2.393360      6.976195
  H      -1.408108      0.762287      7.643197
  H      -3.277858      4.965802      8.455419
  H      -1.732993      4.329411      7.869906
  H      -4.359345      2.860935      8.442356
  H      -2.738655      2.450495      9.077613
  H      -6.033397      0.180193      6.601487
  H      -5.980906      1.590655      7.671684
  H      -3.684150     -0.053998      6.482489
  H      -3.974855      0.293618      8.212495
  C      -2.017565      1.318787      3.120034
  C      -2.539007     -0.098717      2.767093
  C      -3.777508     -0.131110      1.907742
  N      -3.886528      0.803294      0.975915
  C      -4.987554      0.788168      0.180683
  N      -5.988848     -0.069063      0.214026
  C      -5.904359     -1.048810      1.163138
  C      -6.969113     -1.976480      1.282782
  C      -6.931563     -2.957280      2.250745
  C      -5.823225     -3.060299      3.122862
  C      -4.770462     -2.171691      3.026501
  C      -4.787038     -1.138527      2.054539
  C      -3.367866      5.919580      6.110263
  C      -3.580403      6.165056      4.608896
  C      -3.675214      4.898490      3.742105
  N      -4.958773      4.405219      3.492165
  C      -5.264158      4.000421      2.224475
  N      -4.510327      4.074441      1.153868
  C      -3.172102      4.376438      1.378656
  C      -2.265241      4.280628      0.304918
  C      -0.906452      4.504585      0.497721
  C      -0.423854      4.835347      1.773887
  C      -1.310207      4.955871      2.840912
  C      -2.686599      4.743469      2.662764
  C      -6.761870      2.033359      4.976842
  C      -6.783292      1.012965      3.817042
  C      -8.114119      0.875715      3.149779
  N      -8.393212      1.757059      2.193287
  C      -9.571519      1.616381      1.534289
  N     -10.484255      0.677725      1.702953
  C     -10.227893     -0.230874      2.691572
  C     -11.148097     -1.285414      2.915536
  C     -10.906946     -2.217738      3.903230
  C      -9.751613     -2.126012      4.715227
  C      -8.836307     -1.113911      4.512285
  C      -9.044274     -0.154472      3.490406
  H      -2.451554      2.038852      2.414126
  H      -0.921599      1.345632      2.976117
  H      -2.715718     -0.661627      3.691658
  H      -1.758803     -0.658724      2.221494
  H      -5.043035      1.596721     -0.553281
  H      -7.818020     -1.867432      0.606374
  H      -7.769616     -3.648439      2.359738
  H      -5.805793     -3.844264      3.881915
  H      -3.924763     -2.261746      3.708485
  H      -4.227217      6.305069      6.696439
  H      -2.478344      6.464404      6.477202
  H      -4.473765      6.781244      4.433169
  H      -2.724477      6.731612      4.215202
  H      -6.288469      3.628944      2.096394
  H      -2.662113      4.002484     -0.672953
  H      -0.214229      4.416015     -0.341388
  H       0.643446      5.004160      1.928416
  H      -0.936525      5.210244      3.836212
  H      -7.570892      1.807384      5.694564
  H      -6.935907      3.038630      4.572226
  H      -6.067578      1.365965      3.063387
  H      -6.425905      0.042978      4.188543
  H      -9.765462      2.362748      0.756979
  H     -12.035613     -1.333639      2.282949
  H     -11.610016     -3.036726      4.062212
  H      -9.580849     -2.868158      5.496788
  H      -7.937046     -1.060771      5.126293
86
Coordinates from ORCA-job orca E -6030.479494610498
  N      -2.315495      1.713814      4.512735
  Mo     -3.778824      2.956659      5.164917
  N      -5.468477      1.982838      5.652064
  C      -5.483089      1.096969      6.833712
  C      -4.061736      0.695014      7.223906
  N      -3.144140      1.868285      7.073667
  C      -1.724523      1.448324      6.888853
  C      -1.543050      0.908734      5.476121
  C      -3.289121      2.831000      8.208511
  C      -2.827284      4.216162      7.765263
  N      -3.247386      4.461240      6.374973
  H      -0.468485      0.934908      5.214136
  H      -1.839584     -0.158440      5.435717
  H      -1.111441      2.350724      7.017357
  H      -1.437582      0.714839      7.661057
  H      -3.273078      4.967149      8.442663
  H      -1.728458      4.324941      7.858899
  H      -4.359003      2.870515      8.453108
  H      -2.738511      2.460765      9.090121
  H      -6.051534      0.173351      6.618991
  H      -6.001747      1.592407      7.678436
  H      -3.702118     -0.078207      6.531681
  H      -4.008007      0.299822      8.252677
  C      -1.989910      1.322651      3.135833
  C      -2.505648     -0.090474      2.756814
  C      -3.739632     -0.110974      1.892274
  N      -3.839575      0.829487      0.965556
  C      -4.945401      0.833175      0.176265
  N      -5.957372     -0.011120      0.210087
  C      -5.882669     -0.995607      1.155143
  C      -6.962729     -1.904773      1.279306
  C      -6.937161     -2.886986      2.246246
  C      -5.825815     -3.009889      3.112008
  C      -4.758961     -2.138707      3.011403
  C      -4.762977     -1.104343      2.040946
  C      -3.351410      5.902277      6.087572
  C      -3.579768      6.137804      4.586836
  C      -3.651683      4.872122      3.717526
  N      -4.926390      4.347017      3.478237
  C      -5.225672      3.913948      2.215801
  N      -4.476722      3.997670      1.142309
  C      -3.149100      4.359318      1.352133
  C      -2.248975      4.295939      0.271086
  C      -0.899059      4.576432      0.451542
  C      -0.418132      4.934310      1.720896
  C      -1.298489      5.025184      2.795475
  C      -2.666398      4.754163      2.629898
  C      -6.767962      2.007041      4.979198
  C      -6.798862      0.954341      3.851176
  C      -8.125118      0.830713      3.174357
  N      -8.380436      1.710166      2.211207
  C      -9.553568      1.582362      1.542732
  N     -10.479285      0.654987      1.703367
  C     -10.247478     -0.252317      2.699597
  C     -11.182774     -1.295073      2.916643
  C     -10.968446     -2.221169      3.916397
  C      -9.827324     -2.132984      4.748681
  C      -8.896905     -1.133429      4.551719
  C      -9.074756     -0.183095      3.514990
  H      -2.412745      2.053733      2.435500
  H      -0.891358      1.352084      3.007005
  H      -2.687086     -0.668886      3.670750
  H      -1.720366     -0.636964      2.205972
  H      -4.993744      1.644235     -0.555438
  H      -7.813279     -1.780153      0.607616
  H      -7.787012     -3.562631      2.359452
  H      -5.817369     -3.795450      3.869615
  H      -3.911749     -2.244973      3.689371
  H      -4.187513      6.318269      6.683227
  H      -2.438212      6.426106      6.430991
  H      -4.504515      6.710380      4.421996
  H      -2.757619      6.748003      4.187497
  H      -6.233890      3.493323      2.099075
  H      -2.642042      3.999266     -0.702703
  H      -0.211888      4.512002     -0.394046
  H       0.642636      5.147517      1.865052
  H      -0.925356      5.302083      3.785144
  H      -7.579526      1.810244      5.703129
  H      -6.933759      3.002146      4.545137
  H      -6.066682      1.271058      3.097917
  H      -6.468377     -0.013914      4.250604
  H      -9.734042      2.330807      0.765034
  H     -12.060637     -1.338584      2.270372
  H     -11.682095     -3.032136      4.070037
  H      -9.679793     -2.867846      5.541859
  H      -8.009635     -1.082340      5.182413
86
Coordinates from ORCA-job orca E -6030.480588670641
  N      -2.295833      1.710761      4.531694
  Mo     -3.768327      2.954391      5.157867
  N      -5.471093      1.980452      5.630093
  C      -5.499644      1.089033      6.809097
  C      -4.086238      0.676686      7.219189
  N      -3.162370      1.843769      7.089453
  C      -1.741239      1.427178      6.918380
  C      -1.538644      0.900708      5.504118
  C      -3.318717      2.808220      8.218574
  C      -2.849318      4.193505      7.781240
  N      -3.249799      4.444721      6.387665
  H      -0.460705      0.927392      5.256613
  H      -1.838486     -0.164874      5.453588
  H      -1.130237      2.327550      7.068867
  H      -1.464647      0.681024      7.682854
  H      -3.306827      4.941397      8.455009
  H      -1.751917      4.304967      7.889988
  H      -4.390681      2.850665      8.453184
  H      -2.777289      2.439864      9.106912
  H      -6.072453      0.170880      6.583728
  H      -6.024077      1.583896      7.650919
  H      -3.717663     -0.097374      6.532311
  H      -4.055111      0.277238      8.247664
  C      -1.955928      1.324363      3.156312
  C      -2.445352     -0.093790      2.761511
  C      -3.691153     -0.123332      1.915436
  N      -3.805742      0.813844      0.987223
  C      -4.922859      0.812604      0.213304
  N      -5.930536     -0.035499      0.262351
  C      -5.839666     -1.018475      1.207929
  C      -6.915879     -1.929805      1.346686
  C      -6.876613     -2.909781      2.315538
  C      -5.753740     -3.028411      3.167028
  C      -4.689930     -2.154946      3.051164
  C      -4.708801     -1.121368      2.079980
  C      -3.299276      5.887663      6.097437
  C      -3.522316      6.133156      4.595978
  C      -3.628834      4.877999      3.719095
  N      -4.909623      4.347197      3.527489
  C      -5.253960      3.918332      2.274255
  N      -4.544236      4.012223      1.175898
  C      -3.209777      4.376672      1.337584
  C      -2.346720      4.320593      0.226561
  C      -0.991804      4.600952      0.364206
  C      -0.466375      4.949874      1.618241
  C      -1.309677      5.031882      2.723557
  C      -2.682522      4.765528      2.598428
  C      -6.770030      2.011894      4.959287
  C      -6.813196      0.958790      3.834389
  C      -8.141246      0.856121      3.158282
  N      -8.392325      1.749996      2.208146
  C      -9.569445      1.639603      1.543412
  N     -10.497304      0.712355      1.689413
  C     -10.268295     -0.211379      2.671807
  C     -11.205067     -1.256078      2.871577
  C     -10.994050     -2.195620      3.859540
  C      -9.856101     -2.118569      4.697060
  C      -8.923195     -1.118518      4.515333
  C      -9.096487     -0.155983      3.489348
  H      -2.382969      2.054186      2.457225
  H      -0.856771      1.369726      3.035124
  H      -2.599157     -0.694290      3.665481
  H      -1.654999     -0.608955      2.188490
  H      -4.985701      1.623202     -0.517623
  H      -7.774521     -1.808535      0.684715
  H      -7.724337     -3.586474      2.440190
  H      -5.732840     -3.813749      3.924691
  H      -3.833647     -2.260598      3.717721
  H      -4.102851      6.353285      6.699757
  H      -2.351806      6.356543      6.430571
  H      -4.455680      6.697516      4.444799
  H      -2.710691      6.757394      4.199876
  H      -6.257972      3.480681      2.191528
  H      -2.771729      4.028811     -0.735432
  H      -0.333815      4.541159     -0.504753
  H       0.598746      5.161717      1.727580
  H      -0.902355      5.304921      3.700246
  H      -7.581200      1.821146      5.686930
  H      -6.935794      3.006574      4.524418
  H      -6.073181      1.263340      3.083715
  H      -6.499270     -0.015207      4.233112
  H      -9.750969      2.402344      0.780264
  H     -12.081417     -1.289918      2.222642
  H     -11.707179     -3.009262      3.999593
  H      -9.713048     -2.862758      5.482254
  H      -8.038361     -1.075573      5.150493
86
Coordinates from ORCA-job orca E -6030.481389060137
  N      -2.284996      1.697741      4.554947
  Mo     -3.765117      2.939496      5.160177
  N      -5.478203      1.968544      5.628145
  C      -5.515799      1.080216      6.810325
  C      -4.109217      0.660789      7.236930
  N      -3.175112      1.817358      7.115138
  C      -1.755281      1.395069      6.948962
  C      -1.541431      0.878121      5.531958
  C      -3.333755      2.792428      8.234056
  C      -2.855890      4.173360      7.789751
  N      -3.246092      4.423719      6.392056
  H      -0.460898      0.901813      5.295757
  H      -1.846557     -0.185421      5.471549
  H      -1.139871      2.289750      7.113898
  H      -1.486779      0.638344      7.706682
  H      -3.313449      4.926142      8.458286
  H      -1.758564      4.281063      7.904456
  H      -4.406409      2.841183      8.464589
  H      -2.797507      2.432502      9.129340
  H      -6.092076      0.164327      6.583808
  H      -6.044110      1.580420      7.646916
  H      -3.736917     -0.119046      6.558865
  H      -4.096041      0.264219      8.267267
  C      -1.926605      1.326476      3.179146
  C      -2.398406     -0.091444      2.763526
  C      -3.654219     -0.119915      1.930483
  N      -3.768543      0.810442      0.995000
  C      -4.887123      0.806876      0.222964
  N      -5.897763     -0.037234      0.282110
  C      -5.808192     -1.012110      1.236246
  C      -6.886851     -1.918825      1.383564
  C      -6.848709     -2.892197      2.359352
  C      -5.724503     -3.007689      3.209643
  C      -4.657894     -2.138597      3.085030
  C      -4.675246     -1.112295      2.106398
  C      -3.254744      5.865030      6.089866
  C      -3.496468      6.115811      4.589684
  C      -3.599482      4.869406      3.700774
  N      -4.871625      4.309357      3.537710
  C      -5.235647      3.878915      2.290350
  N      -4.554376      3.995233      1.177833
  C      -3.224422      4.386672      1.309579
  C      -2.388606      4.357380      0.177444
  C      -1.038343      4.671467      0.284090
  C      -0.491270      5.028721      1.525957
  C      -1.308570      5.083567      2.652642
  C      -2.676072      4.780168      2.559997
  C      -6.777033      1.999620      4.957136
  C      -6.831414      0.930500      3.846465
  C      -8.156699      0.845408      3.161068
  N      -8.395517      1.748785      2.215716
  C      -9.571829      1.656014      1.545504
  N     -10.507770      0.735308      1.679876
  C     -10.291047     -0.198286      2.656020
  C     -11.238907     -1.234979      2.843792
  C     -11.043211     -2.181457      3.828214
  C      -9.909530     -2.120356      4.672607
  C      -8.965311     -1.129177      4.501956
  C      -9.123176     -0.159444      3.480531
  H      -2.354618      2.059330      2.482679
  H      -0.826967      1.384362      3.069138
  H      -2.530787     -0.713917      3.655950
  H      -1.605318     -0.579258      2.171005
  H      -4.949574      1.612242     -0.513395
  H      -7.745192     -1.800959      0.720604
  H      -7.697312     -3.567034      2.488145
  H      -5.703413     -3.788554      3.971883
  H      -3.800095     -2.244152      3.749796
  H      -4.026392      6.365452      6.705891
  H      -2.282386      6.298398      6.401095
  H      -4.446677      6.658161      4.458537
  H      -2.707798      6.765704      4.190127
  H      -6.235487      3.432207      2.225114
  H      -2.829280      4.061536     -0.776372
  H      -0.400960      4.633156     -0.601378
  H       0.570415      5.267893      1.609578
  H      -0.884404      5.362660      3.620163
  H      -7.590319      1.829313      5.688351
  H      -6.937385      2.988447      4.507362
  H      -6.079249      1.213609      3.099367
  H      -6.537673     -0.044265      4.258599
  H      -9.744692      2.427208      0.787895
  H     -12.112376     -1.255918      2.190445
  H     -11.765358     -2.988361      3.960685
  H      -9.779613     -2.869208      5.455646
  H      -8.084789     -1.097984      5.144358
86
Coordinates from ORCA-job orca E -6030.481989999054
  N      -2.287209      1.677704      4.594836
  Mo     -3.758705      2.931148      5.176813
  N      -5.491987      1.985130      5.653761
  C      -5.544805      1.116973      6.851261
  C      -4.149426      0.678991      7.296662
  N      -3.185474      1.805749      7.164410
  C      -1.776240      1.350050      6.992795
  C      -1.568227      0.835235      5.572708
  C      -3.316963      2.808807      8.262374
  C      -2.812806      4.171782      7.789280
  N      -3.217951      4.412922      6.393006
  H      -0.485676      0.838118      5.344660
  H      -1.895788     -0.221201      5.503700
  H      -1.137284      2.226207      7.165243
  H      -1.523277      0.579733      7.743314
  H      -3.241058      4.944870      8.453732
  H      -1.711614      4.254442      7.886667
  H      -4.386528      2.884388      8.500538
  H      -2.781329      2.462025      9.163886
  H      -6.134616      0.206070      6.637596
  H      -6.070022      1.640070      7.676176
  H      -3.788379     -0.121199      6.636918
  H      -4.156887      0.298789      8.333708
  C      -1.909400      1.329007      3.217913
  C      -2.383231     -0.077548      2.769053
  C      -3.637277     -0.079609      1.928977
  N      -3.729640      0.860619      1.000411
  C      -4.835607      0.875059      0.210326
  N      -5.854981      0.039504      0.246671
  C      -5.789969     -0.942585      1.195344
  C      -6.876231     -1.843641      1.314595
  C      -6.860310     -2.828152      2.280220
  C      -5.753235     -2.957258      3.150798
  C      -4.679542     -2.093333      3.054003
  C      -4.672137     -1.059705      2.083581
  C      -3.218160      5.848652      6.070721
  C      -3.489973      6.087693      4.572348
  C      -3.576372      4.836189      3.687879
  N      -4.836468      4.242983      3.551594
  C      -5.202747      3.774900      2.321788
  N      -4.537726      3.878963      1.199444
  C      -3.224009      4.321986      1.300500
  C      -2.412270      4.308801      0.150761
  C      -1.078514      4.693069      0.221611
  C      -0.525084      5.106939      1.442303
  C      -1.318597      5.144325      2.586146
  C      -2.668880      4.762683      2.534515
  C      -6.786902      2.004895      4.972323
  C      -6.838834      0.900607      3.891321
  C      -8.151372      0.809999      3.178115
  N      -8.379616      1.707001      2.220746
  C      -9.548223      1.608060      1.533560
  N     -10.484746      0.687656      1.664552
  C     -10.279742     -0.237067      2.650982
  C     -11.234955     -1.266753      2.839065
  C     -11.057501     -2.200629      3.838549
  C      -9.932953     -2.135695      4.694575
  C      -8.981127     -1.151975      4.523726
  C      -9.121820     -0.192997      3.489905
  H      -2.327295      2.075927      2.528852
  H      -0.808833      1.385188      3.122522
  H      -2.519486     -0.723865      3.644348
  H      -1.586070     -0.546975      2.168003
  H      -4.878318      1.686408     -0.520333
  H      -7.719739     -1.716563      0.634596
  H      -7.711638     -3.503733      2.381758
  H      -5.749069     -3.746665      3.904397
  H      -3.833914     -2.212478      3.732158
  H      -3.963823      6.369754      6.701764
  H      -2.230095      6.272313      6.347210
  H      -4.464449      6.593190      4.468176
  H      -2.737141      6.768086      4.155458
  H      -6.199939      3.327677      2.273565
  H      -2.857126      3.975748     -0.788764
  H      -0.459795      4.669919     -0.677669
  H       0.524106      5.403381      1.495579
  H      -0.889278      5.463568      3.538473
  H      -7.608654      1.867583      5.701941
  H      -6.939250      2.979947      4.489786
  H      -6.066706      1.154739      3.153275
  H      -6.564163     -0.064170      4.338134
  H      -9.714586      2.371616      0.765264
  H     -12.101535     -1.289794      2.176738
  H     -11.787937     -2.999571      3.975633
  H      -9.817622     -2.874112      5.489759
  H      -8.110135     -1.117202      5.179808
86
Coordinates from ORCA-job orca E -6030.482674979919
  N      -2.277805      1.671356      4.599674
  Mo     -3.765844      2.910177      5.172678
  N      -5.492083      1.947617      5.645304
  C      -5.539936      1.072940      6.838199
  C      -4.142588      0.642865      7.284402
  N      -3.187110      1.778705      7.167280
  C      -1.774221      1.339658      6.998261
  C      -1.556128      0.831839      5.577196
  C      -3.335875      2.777939      8.264406
  C      -2.841928      4.147049      7.797597
  N      -3.238593      4.387185      6.397322
  H      -0.472152      0.845901      5.356414
  H      -1.870704     -0.227907      5.503313
  H      -1.145605      2.222459      7.174140
  H      -1.512526      0.571161      7.747339
  H      -3.281677      4.915795      8.459530
  H      -1.742426      4.240670      7.904793
  H      -4.407342      2.840745      8.496995
  H      -2.802225      2.437317      9.169369
  H      -6.121349      0.157530      6.621132
  H      -6.071503      1.587434      7.664530
  H      -3.773366     -0.148650      6.618469
  H      -4.152826      0.251682      8.317522
  C      -1.877187      1.338025      3.224897
  C      -2.325031     -0.072348      2.762786
  C      -3.590903     -0.089972      1.941116
  N      -3.690391      0.831459      0.994548
  C      -4.801490      0.830967      0.212919
  N      -5.820464     -0.004265      0.272058
  C      -5.750937     -0.963734      1.242812
  C      -6.837642     -1.860019      1.390590
  C      -6.819110     -2.818385      2.382118
  C      -5.708997     -2.925454      3.251752
  C      -4.633825     -2.067033      3.126729
  C      -4.627837     -1.060924      2.127692
  C      -3.197918      5.822966      6.077154
  C      -3.478165      6.077495      4.584629
  C      -3.556016      4.833826      3.687781
  N      -4.816288      4.231085      3.569489
  C      -5.223325      3.808930      2.335409
  N      -4.582918      3.932774      1.201139
  C      -3.262441      4.360674      1.283318
  C      -2.475719      4.353807      0.116119
  C      -1.138027      4.730289      0.160381
  C      -0.557466      5.129621      1.373103
  C      -1.325594      5.156920      2.534307
  C      -2.677857      4.780098      2.511385
  C      -6.791147      1.982983      4.973402
  C      -6.853443      0.884755      3.885263
  C      -8.164067      0.812247      3.168668
  N      -8.372419      1.716379      2.214392
  C      -9.535195      1.636900      1.516691
  N     -10.486857      0.730248      1.637442
  C     -10.302660     -0.201553      2.621063
  C     -11.274062     -1.218328      2.797205
  C     -11.117226     -2.159994      3.792944
  C      -9.998363     -2.115410      4.657602
  C      -9.031377     -1.144453      4.498511
  C      -9.150481     -0.178551      3.468420
  H      -2.297325      2.080100      2.532143
  H      -0.776301      1.411173      3.144875
  H      -2.426100     -0.736548      3.628929
  H      -1.528364     -0.510483      2.138008
  H      -4.846455      1.624872     -0.536484
  H      -7.684814     -1.748120      0.712567
  H      -7.671931     -3.488276      2.506432
  H      -5.703600     -3.692796      4.027812
  H      -3.786344     -2.167905      3.805383
  H      -3.917408      6.365239      6.721193
  H      -2.194007      6.216224      6.339334
  H      -4.454445      6.580945      4.490503
  H      -2.729937      6.766521      4.172072
  H      -6.218044      3.349787      2.304234
  H      -2.943269      4.033271     -0.816501
  H      -0.538920      4.713951     -0.752081
  H       0.493382      5.423323      1.405492
  H      -0.874871      5.465707      3.480871
  H      -7.611416      1.850087      5.703868
  H      -6.936258      2.962018      4.496815
  H      -6.078243      1.136841      3.149646
  H      -6.587598     -0.084219      4.327239
  H      -9.681657      2.405723      0.750257
  H     -12.135656     -1.225894      2.128094
  H     -11.859791     -2.949226      3.920380
  H      -9.899305     -2.859682      5.449615
  H      -8.165559     -1.126768      5.161004
86
Coordinates from ORCA-job orca E -6030.483543426355
  N      -2.264503      1.662270      4.592899
  Mo     -3.758268      2.900357      5.157139
  N      -5.487435      1.935449      5.611226
  C      -5.546658      1.055029      6.797763
  C      -4.155499      0.613400      7.247801
  N      -3.197461      1.748483      7.152987
  C      -1.785791      1.311483      6.992423
  C      -1.557981      0.813177      5.570363
  C      -3.359252      2.735903      8.255014
  C      -2.861216      4.108243      7.804809
  N      -3.245930      4.362823      6.404736
  H      -0.471796      0.821037      5.360305
  H      -1.876942     -0.244278      5.487544
  H      -1.158911      2.193562      7.179125
  H      -1.529420      0.538654      7.738418
  H      -3.303192      4.872962      8.470213
  H      -1.762434      4.198115      7.920166
  H      -4.433300      2.794581      8.475748
  H      -2.836115      2.388065      9.163132
  H      -6.132076      0.144247      6.573567
  H      -6.079389      1.566764      7.624884
  H      -3.784834     -0.172383      6.575242
  H      -4.176937      0.209440      8.275852
  C      -1.835904      1.345324      3.222728
  C      -2.255953     -0.068488      2.745262
  C      -3.525990     -0.109367      1.934388
  N      -3.635156      0.787789      0.966246
  C      -4.753886      0.766136      0.196668
  N      -5.770497     -0.069435      0.284843
  C      -5.691511     -1.002551      1.279713
  C      -6.776467     -1.894882      1.462655
  C      -6.748831     -2.824620      2.480745
  C      -5.631905     -2.906017      3.344099
  C      -4.558530     -2.051142      3.185466
  C      -4.560685     -1.074586      2.156972
  C      -3.184948      5.801040      6.099007
  C      -3.472984      6.073670      4.612100
  C      -3.562152      4.837691      3.704606
  N      -4.824908      4.234465      3.603784
  C      -5.267375      3.842593      2.371605
  N      -4.645313      3.971704      1.226966
  C      -3.317242      4.381252      1.292174
  C      -2.549534      4.376184      0.112163
  C      -1.209827      4.750134      0.132696
  C      -0.609222      5.147746      1.336241
  C      -1.357670      5.168586      2.510591
  C      -2.709064      4.786731      2.512556
  C      -6.786258      1.985654      4.940257
  C      -6.861005      0.892960      3.848109
  C      -8.175221      0.832964      3.138955
  N      -8.373485      1.731748      2.178766
  C      -9.536766      1.658760      1.482368
  N     -10.500294      0.765875      1.612819
  C     -10.327492     -0.158424      2.605128
  C     -11.313020     -1.159364      2.794862
  C     -11.166284     -2.093850      3.799015
  C     -10.043091     -2.057797      4.658671
  C      -9.063055     -1.101848      4.486469
  C      -9.172923     -0.143531      3.448351
  H      -2.250289      2.086476      2.526127
  H      -0.734130      1.429397      3.164855
  H      -2.330556     -0.745211      3.603471
  H      -1.456224     -0.480337      2.106187
  H      -4.806739      1.540926     -0.572100
  H      -7.630608     -1.801075      0.790607
  H      -7.600860     -3.490272      2.632139
  H      -5.620719     -3.648865      4.143654
  H      -3.707061     -2.128573      3.861973
  H      -3.891092      6.348264      6.753443
  H      -2.174230      6.177624      6.357044
  H      -4.443430      6.588365      4.525181
  H      -2.717382      6.757328      4.203054
  H      -6.259188      3.372712      2.356933
  H      -3.035605      4.061157     -0.812786
  H      -0.626303      4.736139     -0.789673
  H       0.440557      5.446413      1.350748
  H      -0.892317      5.481107      3.449168
  H      -7.606327      1.855350      5.670232
  H      -6.923624      2.967850      4.469110
  H      -6.087139      1.139288      3.109727
  H      -6.603222     -0.078952      4.288054
  H      -9.672420      2.420768      0.708148
  H     -12.176909     -1.160823      2.128631
  H     -11.920329     -2.870109      3.937105
  H      -9.951787     -2.795926      5.457351
  H      -8.195173     -1.090149      5.145616
86
Coordinates from ORCA-job orca E -6030.484522275553
  N      -2.261728      1.650811      4.597598
  Mo     -3.763597      2.887849      5.145790
  N      -5.498065      1.923741      5.596091
  C      -5.566963      1.045040      6.783777
  C      -4.181795      0.592070      7.241713
  N      -3.215882      1.720375      7.158779
  C      -1.806784      1.278701      7.002540
  C      -1.571566      0.789635      5.577668
  C      -3.381558      2.711041      8.255761
  C      -2.877416      4.082147      7.804893
  N      -3.254971      4.340191      6.402942
  H      -0.483372      0.789099      5.377841
  H      -1.898612     -0.264612      5.485301
  H      -1.176983      2.156790      7.199351
  H      -1.556835      0.499134      7.744059
  H      -3.317678      4.849935      8.468126
  H      -1.778367      4.167295      7.922786
  H      -4.456810      2.772754      8.470116
  H      -2.865185      2.365618      9.168832
  H      -6.158174      0.138066      6.558075
  H      -6.100138      1.560274      7.608741
  H      -3.811696     -0.193654      6.568467
  H      -4.215351      0.182734      8.267453
  C      -1.800667      1.357209      3.231378
  C      -2.189792     -0.053162      2.720147
  C      -3.476454     -0.100239      1.939558
  N      -3.605411      0.796313      0.972606
  C      -4.739764      0.773599      0.227144
  N      -5.752334     -0.064752      0.334708
  C      -5.653176     -0.996715      1.328741
  C      -6.733817     -1.889895      1.533234
  C      -6.688346     -2.815700      2.554028
  C      -5.556939     -2.892760      3.398979
  C      -4.486970     -2.037699      3.218799
  C      -4.507042     -1.064640      2.186420
  C      -3.161357      5.776143      6.093288
  C      -3.462148      6.057309      4.608833
  C      -3.547638      4.824241      3.694974
  N      -4.802323      4.197155      3.613119
  C      -5.264479      3.807380      2.385000
  N      -4.663343      3.955853      1.232686
  C      -3.335457      4.374374      1.280523
  C      -2.586373      4.381483      0.089303
  C      -1.250456      4.770105      0.089092
  C      -0.636145      5.171363      1.284440
  C      -1.367099      5.179633      2.469856
  C      -2.713265      4.781524      2.492289
  C      -6.800291      1.985796      4.934441
  C      -6.885571      0.900512      3.838155
  C      -8.200041      0.852056      3.131570
  N      -8.393620      1.754335      2.174263
  C      -9.555851      1.686008      1.476406
  N     -10.522550      0.795722      1.603093
  C     -10.354760     -0.130740      2.594464
  C     -11.342139     -1.130656      2.780860
  C     -11.196509     -2.069286      3.781496
  C     -10.073596     -2.037938      4.641718
  C      -9.092159     -1.082971      4.472841
  C      -9.200710     -0.121502      3.437805
  H      -2.208811      2.104046      2.537303
  H      -0.698849      1.454625      3.198370
  H      -2.219457     -0.759998      3.555492
  H      -1.395923     -0.416397      2.045199
  H      -4.810697      1.549499     -0.539443
  H      -7.599957     -1.798353      0.876355
  H      -7.538237     -3.480640      2.722560
  H      -5.532328     -3.631458      4.202112
  H      -3.625551     -2.109676      3.883038
  H      -3.842425      6.344429      6.755467
  H      -2.137119      6.124522      6.338527
  H      -4.436920      6.564833      4.528171
  H      -2.713218      6.748965      4.201616
  H      -6.261818      3.348829      2.378928
  H      -3.084511      4.064508     -0.828624
  H      -0.680939      4.764047     -0.841978
  H       0.409554      5.484213      1.283946
  H      -0.890816      5.494938      3.401522
  H      -7.617241      1.855094      5.668696
  H      -6.936474      2.970875      4.469388
  H      -6.111520      1.144890      3.099934
  H      -6.633747     -0.075115      4.273562
  H      -9.684834      2.447690      0.701587
  H     -12.205290     -1.129020      2.113649
  H     -11.950529     -2.845779      3.915850
  H      -9.983335     -2.779467      5.437234
  H      -8.223784     -1.075240      5.131975
86
Coordinates from ORCA-job orca E -6030.485598132129
  N      -2.264724      1.644496      4.588268
  Mo     -3.776420      2.877933      5.129745
  N      -5.512100      1.913862      5.582412
  C      -5.586499      1.037234      6.771708
  C      -4.205194      0.572186      7.231697
  N      -3.231880      1.694015      7.158033
  C      -1.826371      1.245248      6.998689
  C      -1.590678      0.767048      5.568560
  C      -3.396138      2.689541      8.251953
  C      -2.888094      4.059778      7.797074
  N      -3.267004      4.321004      6.394799
  H      -0.501303      0.754605      5.374993
  H      -1.929988     -0.282835      5.465237
  H      -1.190712      2.118276      7.200949
  H      -1.580793      0.459507      7.735709
  H      -3.320369      4.832088      8.459793
  H      -1.787462      4.136777      7.909675
  H      -4.471688      2.755300      8.464749
  H      -2.882441      2.346294      9.167662
  H      -6.185673      0.134665      6.546574
  H      -6.116380      1.556978      7.596270
  H      -3.838772     -0.210130      6.552464
  H      -4.243929      0.154977      8.254124
  C      -1.771042      1.381034      3.225852
  C      -2.126756     -0.022434      2.677049
  C      -3.436424     -0.073631      1.939850
  N      -3.590012      0.824262      0.975951
  C      -4.743117      0.800694      0.260707
  N      -5.749596     -0.042176      0.391443
  C      -5.625223     -0.973850      1.383127
  C      -6.699465     -1.869052      1.613223
  C      -6.632150     -2.788885      2.637814
  C      -5.484303     -2.858735      3.461856
  C      -4.419204     -2.003652      3.255066
  C      -4.461483     -1.036543      2.217017
  C      -3.161088      5.754264      6.077915
  C      -3.483395      6.033907      4.597141
  C      -3.542901      4.795772      3.683190
  N      -4.785015      4.137362      3.599585
  C      -5.246100      3.746990      2.366643
  N      -4.647226      3.912038      1.217354
  C      -3.322653      4.348601      1.268384
  C      -2.573257      4.362779      0.078883
  C      -1.242298      4.767425      0.077621
  C      -0.634222      5.178695      1.272825
  C      -1.366976      5.181792      2.456756
  C      -2.708590      4.766619      2.480547
  C      -6.819089      1.987186      4.933771
  C      -6.915598      0.910422      3.833140
  C      -8.232189      0.869776      3.132857
  N      -8.430132      1.782804      2.186800
  C      -9.594315      1.719757      1.492723
  N     -10.561814      0.829497      1.615338
  C     -10.390306     -0.106877      2.597227
  C     -11.376101     -1.109263      2.779454
  C     -11.221285     -2.061168      3.766088
  C     -10.091518     -2.040885      4.617709
  C      -9.112363     -1.083100      4.453824
  C      -9.230294     -0.107992      3.432501
  H      -2.177915      2.135435      2.539680
  H      -0.669935      1.493951      3.214695
  H      -2.102056     -0.759714      3.485620
  H      -1.345971     -0.329454      1.960843
  H      -4.837886      1.578641     -0.501898
  H      -7.579479     -1.781910      0.974346
  H      -7.477735     -3.454208      2.826600
  H      -5.443562     -3.592078      4.269187
  H      -3.545858     -2.067452      3.904483
  H      -3.830889      6.330741      6.743842
  H      -2.131385      6.095882      6.312263
  H      -4.464017      6.529373      4.514412
  H      -2.742022      6.732378      4.187757
  H      -6.250203      3.305437      2.352110
  H      -3.068531      4.038216     -0.838167
  H      -0.671812      4.764120     -0.852802
  H       0.407595      5.504131      1.274311
  H      -0.892764      5.499272      3.388190
  H      -7.630288      1.852616      5.674947
  H      -6.955264      2.976734      4.477392
  H      -6.145995      1.154915      3.091065
  H      -6.664304     -0.068535      4.262206
  H      -9.722994      2.487933      0.724589
  H     -12.243842     -1.100192      2.118269
  H     -11.972714     -2.840892      3.894982
  H      -9.993495     -2.794198      5.400936
  H      -8.237465     -1.084066      5.105172
86
Coordinates from ORCA-job orca E -6030.486335456806
  N      -2.259447      1.621666      4.598686
  Mo     -3.770716      2.868107      5.120769
  N      -5.518423      1.916745      5.574043
  C      -5.609256      1.047934      6.768628
  C      -4.240053      0.560294      7.241846
  N      -3.248377      1.662262      7.179222
  C      -1.851010      1.194129      7.017240
  C      -1.616425      0.722390      5.583261
  C      -3.404058      2.668831      8.262934
  C      -2.878063      4.030850      7.800492
  N      -3.253393      4.298678      6.396768
  H      -0.525921      0.686373      5.399723
  H      -1.979307     -0.318550      5.468853
  H      -1.201314      2.055229      7.226149
  H      -1.617049      0.399066      7.748553
  H      -3.296926      4.811756      8.461199
  H      -1.776031      4.090226      7.910667
  H      -4.479388      2.750032      8.471620
  H      -2.897986      2.329028      9.184406
  H      -6.222822      0.154497      6.545145
  H      -6.135161      1.581096      7.587197
  H      -3.880337     -0.226796      6.564694
  H      -4.296979      0.141440      8.262972
  C      -1.728278      1.382616      3.245570
  C      -2.065354     -0.010207      2.660510
  C      -3.389452     -0.062310      1.948314
  N      -3.551482      0.827777      0.977261
  C      -4.711077      0.797718      0.272591
  N      -5.713339     -0.048616      0.415671
  C      -5.581260     -0.969148      1.416541
  C      -6.651577     -1.865442      1.660757
  C      -6.579728     -2.768846      2.699522
  C      -5.431025     -2.820748      3.524411
  C      -4.368300     -1.966888      3.301627
  C      -4.414861     -1.017686      2.247597
  C      -3.122202      5.728118      6.071099
  C      -3.475469      6.009080      4.598069
  C      -3.535232      4.770233      3.682316
  N      -4.771162      4.092941      3.617522
  C      -5.262034      3.722995      2.388363
  N      -4.684691      3.896211      1.229471
  C      -3.362969      4.342736      1.257276
  C      -2.639894      4.372001      0.052242
  C      -1.315818      4.796313      0.022734
  C      -0.687799      5.213808      1.205629
  C      -1.393502      5.200034      2.405539
  C      -2.727739      4.760191      2.459571
  C      -6.825361      1.999108      4.925375
  C      -6.928645      0.918188      3.829535
  C      -8.242924      0.884081      3.123478
  N      -8.436342      1.801154      2.179336
  C      -9.599286      1.743458      1.481567
  N     -10.569918      0.855983      1.599536
  C     -10.402647     -0.085044      2.577836
  C     -11.391098     -1.085823      2.754290
  C     -11.239234     -2.043123      3.735985
  C     -10.110719     -2.029865      4.589391
  C      -9.129562     -1.073261      4.432151
  C      -9.244011     -0.092911      3.415389
  H      -2.121139      2.148930      2.564296
  H      -0.627133      1.496326      3.262619
  H      -2.006153     -0.771846      3.445080
  H      -1.292213     -0.272487      1.919708
  H      -4.814941      1.568640     -0.495822
  H      -7.533012     -1.790974      1.022290
  H      -7.422771     -3.434074      2.899364
  H      -5.387499     -3.540624      4.343579
  H      -3.494009     -2.016490      3.951452
  H      -3.770051      6.319125      6.746287
  H      -2.082166      6.053145      6.283973
  H      -4.461402      6.496606      4.531317
  H      -2.744797      6.713033      4.178480
  H      -6.262417      3.275842      2.387276
  H      -3.152112      4.046434     -0.855233
  H      -0.766647      4.805079     -0.920416
  H       0.348277      5.556430      1.186006
  H      -0.901609      5.519068      3.327289
  H      -7.636854      1.872689      5.667724
  H      -6.955784      2.988647      4.466216
  H      -6.155128      1.151351      3.087724
  H      -6.685777     -0.060498      4.264143
  H      -9.724160      2.516273      0.716395
  H     -12.257849     -1.071588      2.091889
  H     -11.992041     -2.822417      3.859310
  H     -10.015350     -2.787946      5.368347
  H      -8.255720     -1.079426      5.084961
86
Coordinates from ORCA-job orca E -6030.487700387816
  N      -2.253603      1.609599      4.588351
  Mo     -3.767651      2.862020      5.102732
  N      -5.519777      1.913755      5.549218
  C      -5.621781      1.043988      6.741690
  C      -4.261767      0.542751      7.224326
  N      -3.262356      1.633100      7.178752
  C      -1.870197      1.156515      7.011059
  C      -1.638117      0.691783      5.573759
  C      -3.418564      2.640971      8.258286
  C      -2.882995      4.000476      7.801589
  N      -3.249078      4.280247      6.397546
  H      -0.547564      0.636496      5.396946
  H      -2.021363     -0.340484      5.448084
  H      -1.212059      2.010074      7.223983
  H      -1.641509      0.354276      7.736287
  H      -3.299528      4.781084      8.463466
  H      -1.781125      4.050322      7.916974
  H      -4.494645      2.729197      8.459207
  H      -2.920725      2.300516      9.183995
  H      -6.242414      0.157350      6.512335
  H      -6.148003      1.581090      7.557311
  H      -3.902607     -0.241921      6.544463
  H      -4.331569      0.116666      8.241841
  C      -1.689703      1.399243      3.246758
  C      -2.012404      0.016675      2.629577
  C      -3.352957     -0.044683      1.944502
  N      -3.529999      0.825536      0.957183
  C      -4.697073      0.774392      0.264678
  N      -5.689507     -0.079847      0.429746
  C      -5.543550     -0.975320      1.450662
  C      -6.602583     -1.878274      1.718709
  C      -6.519443     -2.751222      2.782503
  C      -5.370240     -2.765078      3.608925
  C      -4.316362     -1.907992      3.359432
  C      -4.374023     -0.991876      2.278073
  C      -3.101965      5.707206      6.069288
  C      -3.475657      5.987057      4.604421
  C      -3.539254      4.740495      3.699530
  N      -4.779911      4.069556      3.628866
  C      -5.286714      3.734493      2.396546
  N      -4.713178      3.912066      1.235796
  C      -3.388680      4.344966      1.260566
  C      -2.675177      4.387089      0.049461
  C      -1.351361      4.808277      0.014387
  C      -0.712433      5.211532      1.197273
  C      -1.406850      5.183098      2.402843
  C      -2.741859      4.741720      2.464017
  C      -6.825987      2.006020      4.896935
  C      -6.937411      0.922689      3.802930
  C      -8.255657      0.892524      3.100344
  N      -8.451701      1.808468      2.154086
  C      -9.622786      1.756933      1.467171
  N     -10.596716      0.874826      1.595162
  C     -10.425200     -0.066813      2.572005
  C     -11.416557     -1.062901      2.757345
  C     -11.261483     -2.019034      3.739413
  C     -10.127921     -2.008614      4.586038
  C      -9.144326     -1.056001      4.420993
  C      -9.260702     -0.078113      3.401798
  H      -2.069961      2.178850      2.573311
  H      -0.588861      1.511109      3.289074
  H      -1.918135     -0.764002      3.393401
  H      -1.248451     -0.204270      1.867303
  H      -4.815530      1.528224     -0.517868
  H      -7.485497     -1.831748      1.079858
  H      -7.354721     -3.419539      3.002209
  H      -5.318853     -3.460610      4.448383
  H      -3.439871     -1.929479      4.008493
  H      -3.745295      6.300893      6.748043
  H      -2.059632      6.028807      6.273251
  H      -4.458894      6.480236      4.544372
  H      -2.742566      6.682141      4.172566
  H      -6.287086      3.289561      2.394075
  H      -3.197149      4.075985     -0.857497
  H      -0.810465      4.827956     -0.933467
  H       0.323947      5.552982      1.173734
  H      -0.904400      5.488458      3.324234
  H      -7.636837      1.884873      5.639584
  H      -6.949667      2.997366      4.438853
  H      -6.166063      1.147514      3.055797
  H      -6.697145     -0.056281      4.238093
  H      -9.752885      2.531670      0.703177
  H     -12.288197     -1.046059      2.101443
  H     -12.016072     -2.795848      3.868297
  H     -10.031267     -2.765431      5.366296
  H      -8.267013     -1.062967      5.068225
86
Coordinates from ORCA-job orca E -6030.488869045830
  N      -2.262409      1.616516      4.562005
  Mo     -3.787528      2.855696      5.080825
  N      -5.528359      1.891619      5.526524
  C      -5.623010      1.015576      6.713250
  C      -4.260806      0.520985      7.190702
  N      -3.268966      1.616801      7.156930
  C      -1.876150      1.153426      6.978450
  C      -1.651224      0.693335      5.540415
  C      -3.433750      2.619155      8.236113
  C      -2.912007      3.985368      7.788677
  N      -3.278407      4.268000      6.388810
  H      -0.561314      0.635189      5.361218
  H      -2.039104     -0.336251      5.410444
  H      -1.222289      2.010884      7.188591
  H      -1.635544      0.349937      7.698349
  H      -3.338288      4.757543      8.454711
  H      -1.810941      4.046079      7.906550
  H      -4.510579      2.695985      8.436921
  H      -2.932730      2.282241      9.161459
  H      -6.238611      0.126794      6.479803
  H      -6.151619      1.545724      7.531951
  H      -3.897471     -0.254750      6.502569
  H      -4.328853      0.082902      8.203526
  C      -1.677959      1.434934      3.229713
  C      -1.979128      0.059157      2.586661
  C      -3.335119     -0.023650      1.933720
  N      -3.535162      0.822551      0.930761
  C      -4.711983      0.747020      0.257812
  N      -5.691305     -0.116323      0.451284
  C      -5.523791     -0.984466      1.491851
  C      -6.567894     -1.894582      1.791665
  C      -6.466114     -2.734720      2.880035
  C      -5.312450     -2.706962      3.700090
  C      -4.270738     -1.845107      3.417241
  C      -4.346456     -0.964708      2.308263
  C      -3.116017      5.691967      6.062699
  C      -3.484894      5.972304      4.600238
  C      -3.543564      4.715476      3.709654
  N      -4.795847      4.067172      3.608159
  C      -5.298250      3.771656      2.364062
  N      -4.707862      3.960554      1.214663
  C      -3.373245      4.359591      1.261792
  C      -2.644535      4.404856      0.058669
  C      -1.310328      4.791991      0.047610
  C      -0.676378      5.156731      1.245569
  C      -1.386267      5.124931      2.442036
  C      -2.732089      4.718949      2.478036
  C      -6.837903      1.991704      4.883210
  C      -6.954661      0.918576      3.779649
  C      -8.279333      0.894208      3.089553
  N      -8.485708      1.822729      2.158788
  C      -9.669215      1.786185      1.493262
  N     -10.644306      0.905990      1.624915
  C     -10.459985     -0.051249      2.583868
  C     -11.452100     -1.046090      2.771886
  C     -11.286615     -2.013234      3.741712
  C     -10.142249     -2.015044      4.573368
  C      -9.157541     -1.064273      4.404489
  C      -9.283426     -0.076328      3.395750
  H      -2.052688      2.222044      2.562069
  H      -0.578619      1.553062      3.292410
  H      -1.838495     -0.737915      3.326854
  H      -1.230819     -0.114763      1.797288
  H      -4.850983      1.485881     -0.535400
  H      -7.455530     -1.878763      1.158020
  H      -7.291133     -3.407010      3.124795
  H      -5.247461     -3.375264      4.560527
  H      -3.388952     -1.836440      4.059284
  H      -3.753353      6.292033      6.742528
  H      -2.070617      6.000452      6.265440
  H      -4.464743      6.470251      4.534378
  H      -2.745758      6.660515      4.166357
  H      -6.308360      3.345473      2.341629
  H      -3.163058      4.122277     -0.859255
  H      -0.757013      4.815236     -0.893021
  H       0.368667      5.471734      1.240531
  H      -0.888515      5.401988      3.375440
  H      -7.643107      1.862765      5.629246
  H      -6.963941      2.987694      4.437480
  H      -6.190463      1.152154      3.027835
  H      -6.708504     -0.064308      4.201406
  H      -9.812153      2.574524      0.746810
  H     -12.333664     -1.018645      2.129798
  H     -12.041648     -2.789277      3.873134
  H     -10.038906     -2.779020      5.345918
  H      -8.272701     -1.078566      5.040370
86
Coordinates from ORCA-job orca E -6030.489367540212
  N      -2.280926      1.648870      4.552378
  Mo     -3.799902      2.899010      5.059153
  N      -5.547284      1.934556      5.518425
  C      -5.644193      1.059235      6.708774
  C      -4.289738      0.543799      7.188837
  N      -3.280199      1.620482      7.166662
  C      -1.894208      1.150421      6.969525
  C      -1.682236      0.706289      5.524212
  C      -3.430806      2.628245      8.238660
  C      -2.899260      3.989316      7.783516
  N      -3.275871      4.285211      6.388123
  H      -0.593331      0.634078      5.343695
  H      -2.084594     -0.315727      5.383981
  H      -1.231617      1.999324      7.186426
  H      -1.649278      0.333183      7.673366
  H      -3.308202      4.765138      8.456958
  H      -1.796459      4.037733      7.889644
  H      -4.505563      2.714482      8.447466
  H      -2.926079      2.296470      9.164483
  H      -6.270264      0.176845      6.477544
  H      -6.166472      1.596027      7.527408
  H      -3.936993     -0.235455      6.498660
  H      -4.373805      0.098934      8.198078
  C      -1.677872      1.481115      3.225069
  C      -1.960947      0.115211      2.553015
  C      -3.320212      0.018777      1.910263
  N      -3.534529      0.865527      0.911506
  C      -4.712984      0.780353      0.244186
  N      -5.676699     -0.102170      0.430359
  C      -5.494848     -0.972157      1.466990
  C      -6.521405     -1.903556      1.760306
  C      -6.408149     -2.742847      2.848473
  C      -5.260862     -2.691124      3.675800
  C      -4.234325     -1.809540      3.398015
  C      -4.320179     -0.932221      2.287398
  C      -3.068788      5.705266      6.066294
  C      -3.466704      5.980424      4.611437
  C      -3.571874      4.707192      3.745045
  N      -4.854302      4.113327      3.645650
  C      -5.375039      3.850393      2.402001
  N      -4.768800      4.000406      1.255782
  C      -3.414014      4.328349      1.303469
  C      -2.680427      4.324063      0.102455
  C      -1.326197      4.639489      0.092981
  C      -0.676978      4.976994      1.289295
  C      -1.391403      4.990467      2.484967
  C      -2.756438      4.660851      2.518086
  C      -6.858942      2.027729      4.877507
  C      -6.967222      0.948444      3.778253
  C      -8.292378      0.904110      3.090302
  N      -8.515116      1.832086      2.163281
  C      -9.699816      1.781493      1.501153
  N     -10.661705      0.886873      1.632739
  C     -10.459469     -0.072405      2.585615
  C     -11.438017     -1.080896      2.772716
  C     -11.257784     -2.048454      3.739575
  C     -10.110559     -2.038001      4.567196
  C      -9.138083     -1.074391      4.398108
  C      -9.279745     -0.084459      3.393388
  H      -2.042442      2.275603      2.560301
  H      -0.579733      1.599055      3.305864
  H      -1.789897     -0.700483      3.265852
  H      -1.220060     -0.011235      1.747912
  H      -4.865067      1.524314     -0.542022
  H      -7.405670     -1.905391      1.121720
  H      -7.219783     -3.433418      3.086458
  H      -5.187410     -3.357198      4.537301
  H      -3.355957     -1.785341      4.043741
  H      -3.658637      6.333290      6.763023
  H      -2.004250      5.967845      6.233026
  H      -4.444025      6.486799      4.569667
  H      -2.732798      6.657254      4.152842
  H      -6.402150      3.466492      2.378194
  H      -3.209904      4.063159     -0.815600
  H      -0.770070      4.627083     -0.846200
  H       0.383461      5.235586      1.284315
  H      -0.884120      5.248716      3.418498
  H      -7.663390      1.897780      5.624497
  H      -6.994804      3.019922      4.428033
  H      -6.205306      1.188434      3.025702
  H      -6.708201     -0.028163      4.205223
  H      -9.858652      2.572728      0.761758
  H     -12.322274     -1.062211      2.134090
  H     -12.003176     -2.833761      3.872732
  H      -9.995836     -2.801919      5.338106
  H      -8.252650     -1.078763      5.033716
86
Coordinates from ORCA-job orca E -6030.489210971872
  N      -2.291754      1.618122      4.527683
  Mo     -3.794555      2.882948      5.035236
  N      -5.543023      1.926712      5.507849
  C      -5.635711      1.056944      6.701583
  C      -4.282329      0.532944      7.173853
  N      -3.263350      1.599551      7.148910
  C      -1.882259      1.128051      6.937750
  C      -1.692712      0.675593      5.495280
  C      -3.401020      2.609079      8.214699
  C      -2.867589      3.965173      7.753853
  N      -3.258890      4.264025      6.366691
  H      -0.607146      0.589840      5.301932
  H      -2.107965     -0.341746      5.365733
  H      -1.215122      1.975648      7.144403
  H      -1.627966      0.310496      7.638151
  H      -3.269666      4.739378      8.434051
  H      -1.764205      4.014665      7.850407
  H      -4.473618      2.699418      8.432383
  H      -2.889802      2.281489      9.138669
  H      -6.269118      0.178003      6.478999
  H      -6.147926      1.601141      7.521508
  H      -3.940449     -0.251379      6.483749
  H      -4.368908      0.087887      8.183133
  C      -1.701790      1.425143      3.199814
  C      -1.983352      0.042804      2.558068
  C      -3.344959     -0.090332      1.925876
  N      -3.569389      0.702990      0.887892
  C      -4.749079      0.577884      0.229992
  N      -5.702948     -0.305593      0.457022
  C      -5.510841     -1.122560      1.534054
  C      -6.522659     -2.055527      1.868932
  C      -6.398211     -2.841124      2.995667
  C      -5.255096     -2.730906      3.821991
  C      -4.241394     -1.848223      3.503645
  C      -4.336736     -1.028080      2.351496
  C      -3.085859      5.695329      6.067883
  C      -3.514260      5.971235      4.623922
  C      -3.534067      4.704620      3.744243
  N      -4.775862      4.032193      3.626935
  C      -5.285966      3.785838      2.377740
  N      -4.696580      4.022214      1.237198
  C      -3.364581      4.432530      1.291369
  C      -2.637921      4.520143      0.088539
  C      -1.303553      4.914680      0.090327
  C      -0.669631      5.238842      1.297570
  C      -1.378192      5.159894      2.495573
  C      -2.720269      4.753310      2.514632
  C      -6.853746      2.027702      4.866157
  C      -6.967051      0.956576      3.757582
  C      -8.293818      0.929892      3.070751
  N      -8.508620      1.874305      2.159273
  C      -9.696819      1.851809      1.502790
  N     -10.669080      0.967203      1.623492
  C     -10.474795     -0.010550      2.558702
  C     -11.469028     -1.005469      2.735063
  C     -11.303660     -1.986500      3.690959
  C     -10.153849     -2.004865      4.514896
  C      -9.165091     -1.055927      4.354184
  C      -9.292487     -0.051370      3.362160
  H      -2.065258      2.204553      2.517930
  H      -0.603405      1.542209      3.275477
  H      -1.790640     -0.760370      3.280026
  H      -1.251713     -0.083008      1.744128
  H      -4.909041      1.285170     -0.587646
  H      -7.404455     -2.103103      1.228733
  H      -7.197746     -3.534627      3.263094
  H      -5.173237     -3.352966      4.715114
  H      -3.363329     -1.782967      4.146373
  H      -3.673691      6.298469      6.787807
  H      -2.023580      5.977044      6.213816
  H      -4.528841      6.399486      4.610186
  H      -2.843789      6.712278      4.167516
  H      -6.279064      3.317224      2.344678
  H      -3.153243      4.264506     -0.838744
  H      -0.751858      4.974900     -0.849631
  H       0.374027      5.558752      1.299387
  H      -0.886330      5.413674      3.438986
  H      -7.660343      1.899657      5.610274
  H      -6.985090      3.021877      4.421702
  H      -6.202613      1.200660      3.008253
  H      -6.713433     -0.024537      4.176139
  H      -9.849692      2.657768      0.778744
  H     -12.355449     -0.963515      2.100592
  H     -12.063429     -2.758994      3.819707
  H     -10.051280     -2.777786      5.278622
  H      -8.280049     -1.081083      4.989242
86
Coordinates from ORCA-job orca E -6030.489379922817
  N      -2.278074      1.587716      4.506628
  Mo     -3.802139      2.821675      5.030541
  N      -5.533704      1.856861      5.486683
  C      -5.622045      0.997447      6.681190
  C      -4.258047      0.492847      7.146072
  N      -3.256022      1.580423      7.113721
  C      -1.868449      1.121129      6.914659
  C      -1.670254      0.657543      5.476802
  C      -3.412252      2.589778      8.182998
  C      -2.898649      3.953021      7.719967
  N      -3.297368      4.234735      6.334273
  H      -0.584179      0.577759      5.282331
  H      -2.077021     -0.365520      5.354239
  H      -1.212409      1.980470      7.111495
  H      -1.610343      0.318342      7.630707
  H      -3.310399      4.724922      8.395529
  H      -1.794881      4.017732      7.813298
  H      -4.487379      2.665540      8.395572
  H      -2.901449      2.265166      9.108419
  H      -6.248384      0.111418      6.463945
  H      -6.137000      1.540272      7.500373
  H      -3.907906     -0.283687      6.452221
  H      -4.326032      0.047901      8.156138
  C      -1.679133      1.407621      3.180238
  C      -1.951110      0.031742      2.527006
  C      -3.322124     -0.083715      1.923266
  N      -3.550538      0.716111      0.887751
  C      -4.750251      0.621754      0.262660
  N      -5.723604     -0.231384      0.521944
  C      -5.525158     -1.055544      1.593547
  C      -6.554494     -1.959309      1.957775
  C      -6.420663     -2.750062      3.079073
  C      -5.251012     -2.676553      3.872499
  C      -4.221708     -1.823704      3.525759
  C      -4.326430     -0.998043      2.377003
  C      -3.176544      5.667798      6.015954
  C      -3.643912      5.934357      4.576977
  C      -3.585777      4.680441      3.676013
  N      -4.797496      3.971116      3.469586
  C      -5.218104      3.708756      2.183542
  N      -4.580895      4.005916      1.086776
  C      -3.263896      4.458716      1.230331
  C      -2.471299      4.587191      0.076880
  C      -1.147315      5.004469      0.165040
  C      -0.591640      5.312203      1.415414
  C      -1.369170      5.198974      2.565760
  C      -2.703983      4.773286      2.495484
  C      -6.840250      1.966939      4.844343
  C      -6.977263      0.909156      3.730810
  C      -8.318591      0.900131      3.076014
  N      -8.542738      1.852238      2.174930
  C      -9.745007      1.847416      1.547651
  N     -10.729485      0.979556      1.690923
  C     -10.529575     -0.001233      2.623334
  C     -11.536211     -0.977600      2.830059
  C     -11.359374     -1.963416      3.778733
  C     -10.183955     -2.006682      4.565505
  C      -9.183626     -1.075924      4.375874
  C      -9.324694     -0.065458      3.391707
  H      -2.043971      2.188852      2.504063
  H      -0.581266      1.530559      3.261223
  H      -1.740114     -0.778641      3.235031
  H      -1.238026     -0.080101      1.694742
  H      -4.916104      1.334621     -0.550701
  H      -7.456393     -1.979968      1.344482
  H      -7.231636     -3.421228      3.368874
  H      -5.162885     -3.302172      4.762454
  H      -3.324314     -1.782164      4.143418
  H      -3.784479      6.245302      6.737867
  H      -2.126246      5.996372      6.158893
  H      -4.670968      6.328989      4.554748
  H      -2.996295      6.697969      4.124134
  H      -6.219637      3.270453      2.084703
  H      -2.926788      4.337859     -0.883232
  H      -0.541255      5.089891     -0.738579
  H       0.445204      5.645454      1.488755
  H      -0.935448      5.432628      3.541333
  H      -7.645475      1.836235      5.592003
  H      -6.960889      2.967824      4.408243
  H      -6.229214      1.151641      2.966145
  H      -6.724036     -0.078640      4.138274
  H      -9.894398      2.650966      0.819767
  H     -12.440293     -0.918623      2.222317
  H     -12.129659     -2.721046      3.929267
  H     -10.070362     -2.785046      5.321753
  H      -8.276535     -1.119378      4.979460
86
Coordinates from ORCA-job orca E -6030.488124198911
  N      -2.263306      1.602302      4.600643
  Mo     -3.773356      2.850279      5.088866
  N      -5.530403      1.914420      5.523162
  C      -5.647662      1.080052      6.732463
  C      -4.298565      0.564330      7.225412
  N      -3.275098      1.631247      7.189843
  C      -1.891740      1.149417      7.009459
  C      -1.677630      0.669478      5.579051
  C      -3.423231      2.659161      8.242039
  C      -2.885794      4.009037      7.765562
  N      -3.275188      4.277020      6.374822
  H      -0.589084      0.579925      5.403149
  H      -2.089658     -0.350686      5.456902
  H      -1.228645      2.001577      7.211123
  H      -1.649325      0.347179      7.731739
  H      -3.290958      4.793216      8.432352
  H      -1.782488      4.063073      7.866235
  H      -4.497829      2.753038      8.448887
  H      -2.922556      2.343759      9.176424
  H      -6.281689      0.197482      6.524684
  H      -6.166020      1.645598      7.533945
  H      -3.952635     -0.234281      6.554617
  H      -4.394481      0.139311      8.242207
  C      -1.638232      1.443458      3.282828
  C      -1.918750      0.103622      2.560534
  C      -3.259139      0.043951      1.881312
  N      -3.437319      0.915614      0.896801
  C      -4.607586      0.877556      0.213053
  N      -5.594962      0.014773      0.362907
  C      -5.446545     -0.889023      1.376658
  C      -6.490795     -1.814155      1.622286
  C      -6.408041     -2.690433      2.683730
  C      -5.276870     -2.682328      3.532942
  C      -4.233401     -1.807571      3.301737
  C      -4.285183     -0.894822      2.217828
  C      -3.112906      5.703877      6.036432
  C      -3.575858      5.965474      4.591439
  C      -3.632417      4.684806      3.731240
  N      -4.883468      4.030469      3.638003
  C      -5.374804      3.690057      2.403944
  N      -4.770037      3.847125      1.258827
  C      -3.431933      4.248466      1.306260
  C      -2.686441      4.240932      0.113446
  C      -1.342818      4.605721      0.112418
  C      -0.719077      4.993207      1.306061
  C      -1.447371      5.009666      2.495040
  C      -2.798934      4.641104      2.514792
  C      -6.821254      2.011964      4.844864
  C      -6.940800      0.917516      3.760394
  C      -8.275208      0.882241      3.087645
  N      -8.498608      1.797085      2.146648
  C      -9.695817      1.755788      1.505854
  N     -10.671935      0.882949      1.672865
  C     -10.470994     -0.059891      2.641691
  C     -11.471164     -1.037774      2.871479
  C     -11.299357     -1.984159      3.860497
  C     -10.134413     -1.984131      4.663560
  C      -9.139541     -1.051963      4.450426
  C      -9.275402     -0.082078      3.425921
  H      -1.966145      2.254901      2.620969
  H      -0.541203      1.542424      3.397643
  H      -1.758836     -0.748519      3.231430
  H      -1.170790      0.018905      1.755340
  H      -4.729015      1.649970     -0.552029
  H      -7.362487     -1.785275      0.967119
  H      -7.230108     -3.380965      2.881401
  H      -5.227953     -3.375337      4.374720
  H      -3.363879     -1.820979      3.959272
  H      -3.672593      6.323740      6.761621
  H      -2.043305      5.977047      6.149624
  H      -4.592489      6.388839      4.602839
  H      -2.923944      6.704666      4.106090
  H      -6.374436      3.239831      2.398175
  H      -3.191110      3.932233     -0.803696
  H      -0.775307      4.590382     -0.819774
  H       0.332687      5.285403      1.303680
  H      -0.965332      5.311411      3.428656
  H      -7.644971      1.909763      5.575886
  H      -6.929866      2.997401      4.372499
  H      -6.176793      1.136607      3.003905
  H      -6.695179     -0.053997      4.207806
  H      -9.855860      2.531930      0.750165
  H     -12.367506     -1.010677      2.250264
  H     -12.065362     -2.741926      4.032027
  H     -10.024331     -2.729850      5.452684
  H      -8.242055     -1.063596      5.069132
86
Coordinates from ORCA-job orca E -6030.489782354705
  N      -2.343042      1.666830      4.498400
  Mo     -3.849156      2.900551      5.052911
  N      -5.578811      1.932355      5.537988
  C      -5.650618      1.067213      6.733337
  C      -4.284827      0.549888      7.174341
  N      -3.275879      1.626005      7.135329
  C      -1.894316      1.162117      6.898690
  C      -1.723624      0.716984      5.448373
  C      -3.407605      2.630303      8.212418
  C      -2.888121      3.991305      7.748432
  N      -3.306424      4.293811      6.367114
  H      -0.640968      0.634588      5.237224
  H      -2.136534     -0.302434      5.318006
  H      -1.231798      2.015848      7.095258
  H      -1.620687      0.347146      7.595264
  H      -3.274355      4.762359      8.440827
  H      -1.782620      4.038447      7.824572
  H      -4.477580      2.714599      8.444949
  H      -2.883584      2.299805      9.128442
  H      -6.284341      0.184725      6.524517
  H      -6.148250      1.609879      7.563369
  H      -3.951316     -0.225910      6.471508
  H      -4.345494      0.097575      8.182137
  C      -1.751628      1.529223      3.162275
  C      -1.998014      0.169942      2.460438
  C      -3.362051      0.019144      1.837657
  N      -3.609065      0.819607      0.807778
  C      -4.791931      0.678302      0.157747
  N      -5.725958     -0.227170      0.381782
  C      -5.506664     -1.056670      1.444141
  C      -6.493555     -2.019222      1.770665
  C      -6.342982     -2.818599      2.884212
  C      -5.196312     -2.695726      3.704458
  C      -4.205805     -1.784910      3.392751
  C      -4.330314     -0.947053      2.256255
  C      -3.122704      5.722870      6.048894
  C      -3.565119      5.990290      4.605755
  C      -3.583753      4.710845      3.743162
  N      -4.833286      4.073547      3.576606
  C      -5.272632      3.783592      2.309574
  N      -4.610821      3.957484      1.197037
  C      -3.270200      4.322767      1.318895
  C      -2.469078      4.334232      0.162295
  C      -1.121909      4.674610      0.234154
  C      -0.548634      5.022435      1.465555
  C      -1.331827      5.023692      2.618663
  C      -2.690195      4.674151      2.566816
  C      -6.890966      2.022779      4.901187
  C      -7.002339      0.947591      3.797517
  C      -8.334581      0.910036      3.123509
  N      -8.563792      1.845574      2.204434
  C      -9.756217      1.807103      1.555344
  N     -10.722635      0.918393      1.694031
  C     -10.514104     -0.048525      2.638118
  C     -11.498080     -1.050372      2.830657
  C     -11.312548     -2.027536      3.786637
  C     -10.152461     -2.034447      4.596318
  C      -9.174307     -1.077630      4.421460
  C      -9.322686     -0.076616      3.429160
  H      -2.128142      2.327846      2.508465
  H      -0.655174      1.664026      3.243672
  H      -1.761731     -0.662807      3.134854
  H      -1.278229      0.118220      1.628400
  H      -4.972806      1.391646     -0.650254
  H      -7.379061     -2.077784      1.136535
  H      -7.124384     -3.534988      3.146340
  H      -5.093700     -3.328959      4.587427
  H      -3.324299     -1.707085      4.030548
  H      -3.692925      6.339935      6.770083
  H      -2.053924      5.991226      6.178224
  H      -4.584137      6.408197      4.597011
  H      -2.903077      6.731628      4.136920
  H      -6.285029      3.368581      2.238252
  H      -2.935614      4.060977     -0.785750
  H      -0.511474      4.672336     -0.670779
  H       0.506696      5.295876      1.520709
  H      -0.887496      5.291497      3.581297
  H      -7.694623      1.888536      5.648679
  H      -7.027625      3.015660      4.453034
  H      -6.247206      1.192695      3.040404
  H      -6.738143     -0.029236      4.220842
  H      -9.918019      2.603106      0.820379
  H     -12.390728     -1.019724      2.204297
  H     -12.062846     -2.806911      3.924932
  H     -10.031777     -2.806779      5.357989
  H      -8.278317     -1.096075      5.041550
86
Coordinates from ORCA-job orca E -6030.486890384593
  N      -2.313850      1.607588      4.429984
  Mo     -3.825405      2.852985      4.971916
  N      -5.552579      1.868688      5.451858
  C      -5.629817      0.994360      6.643690
  C      -4.268331      0.468888      7.089780
  N      -3.259499      1.544539      7.067367
  C      -1.878225      1.083227      6.838211
  C      -1.704880      0.652019      5.386039
  C      -3.397834      2.537066      8.151475
  C      -2.875159      3.899913      7.701186
  N      -3.286740      4.219809      6.320531
  H      -0.622488      0.561846      5.177639
  H      -2.126598     -0.363494      5.249398
  H      -1.213237      1.933074      7.044771
  H      -1.612335      0.261617      7.529829
  H      -3.262541      4.666142      8.398041
  H      -1.769702      3.942180      7.781717
  H      -4.469537      2.619484      8.377136
  H      -2.879613      2.197853      9.067308
  H      -6.266321      0.115551      6.426730
  H      -6.128921      1.533031      7.475632
  H      -3.931474     -0.300472      6.380881
  H      -4.335317      0.007380      8.093087
  C      -1.715856      1.419133      3.103456
  C      -1.975789      0.020058      2.493874
  C      -3.351632     -0.158399      1.911784
  N      -3.601206      0.552879      0.819920
  C      -4.806384      0.392481      0.218206
  N      -5.766288     -0.448827      0.556624
  C      -5.545034     -1.180982      1.688021
  C      -6.558495     -2.062715      2.139949
  C      -6.398367     -2.759417      3.319384
  C      -5.218251     -2.608827      4.086391
  C      -4.205277     -1.774138      3.656551
  C      -4.337429     -1.046103      2.447083
  C      -3.124545      5.652401      6.036767
  C      -3.618433      5.929007      4.621249
  C      -3.541297      4.689959      3.703533
  N      -4.752942      3.996602      3.470895
  C      -5.179122      3.812006      2.173256
  N      -4.538742      4.153693      1.089128
  C      -3.221601      4.585343      1.250401
  C      -2.431629      4.775526      0.102403
  C      -1.109039      5.192921      0.209067
  C      -0.551322      5.443181      1.470774
  C      -1.325145      5.269794      2.616632
  C      -2.657522      4.835089      2.529131
  C      -6.867570      1.962796      4.824312
  C      -6.991190      0.892526      3.718067
  C      -8.325516      0.881319      3.052576
  N      -8.534816      1.839597      2.155884
  C      -9.730827      1.851231      1.519189
  N     -10.727186      0.995730      1.654660
  C     -10.542170      0.006471      2.581311
  C     -11.564081     -0.955350      2.780119
  C     -11.404506     -1.949950      3.722684
  C     -10.230053     -2.018513      4.508741
  C      -9.215349     -1.101572      4.327955
  C      -9.340526     -0.079637      3.353241
  H      -2.087644      2.185812      2.412629
  H      -0.618084      1.546086      3.178811
  H      -1.741204     -0.759845      3.229090
  H      -1.266224     -0.101926      1.660559
  H      -4.989901      1.033199     -0.647731
  H      -7.468265     -2.143459      1.543610
  H      -7.195177     -3.416779      3.673318
  H      -5.109322     -3.159246      5.022543
  H      -3.300398     -1.669407      4.256300
  H      -3.702023      6.234797      6.781017
  H      -2.063358      5.952451      6.155447
  H      -4.660613      6.284238      4.634272
  H      -3.007790      6.723914      4.171468
  H      -6.181058      3.377936      2.048734
  H      -2.887716      4.577635     -0.869017
  H      -0.506851      5.328432     -0.691248
  H       0.483604      5.779327      1.556485
  H      -0.891502      5.461509      3.601578
  H      -7.668501      1.830695      5.575405
  H      -7.001349      2.957535      4.382298
  H      -6.240479      1.135367      2.955920
  H      -6.733425     -0.090675      4.130416
  H      -9.865413      2.664786      0.801489
  H     -12.466285     -0.877728      2.171751
  H     -12.188503     -2.694444      3.869218
  H     -10.129299     -2.804600      5.258966
  H      -8.310569     -1.164839      4.932646
86
Coordinates from ORCA-job orca E -6030.491259071342
  N      -2.305892      1.596404      4.505344
  Mo     -3.801682      2.857164      5.025885
  N      -5.553452      1.914713      5.481161
  C      -5.658788      1.062303      6.682255
  C      -4.308576      0.522852      7.147349
  N      -3.280309      1.582777      7.121747
  C      -1.902545      1.100098      6.913418
  C      -1.715899      0.645393      5.470821
  C      -3.412833      2.591861      8.192088
  C      -2.867475      3.942592      7.730918
  N      -3.269708      4.244497      6.347994
  H      -0.632043      0.542521      5.275922
  H      -2.144532     -0.367054      5.342023
  H      -1.231268      1.945675      7.116963
  H      -1.652548      0.285076      7.618699
  H      -3.250659      4.721387      8.416263
  H      -1.762058      3.976080      7.817037
  H      -4.485133      2.691521      8.408100
  H      -2.907543      2.257300      9.117132
  H      -6.306797      0.190324      6.472086
  H      -6.157333      1.621250      7.500879
  H      -3.978033     -0.261678      6.452608
  H      -4.393890      0.075117      8.155487
  C      -1.696335      1.422579      3.181052
  C      -1.946726      0.050208      2.507746
  C      -3.309096     -0.099943      1.888746
  N      -3.544062      0.678162      0.839585
  C      -4.735853      0.549867      0.205032
  N      -5.692504     -0.321985      0.464347
  C      -5.484168     -1.130389      1.545387
  C      -6.492138     -2.058305      1.907255
  C      -6.346131     -2.839261      3.034263
  C      -5.185422     -2.730526      3.836104
  C      -4.177116     -1.851322      3.492874
  C      -4.295266     -1.033818      2.340210
  C      -3.099988      5.673892      6.040330
  C      -3.608391      5.948080      4.621403
  C      -3.581089      4.693438      3.721622
  N      -4.808833      4.012907      3.538828
  C      -5.261461      3.775641      2.262183
  N      -4.633948      4.055838      1.153840
  C      -3.305623      4.473742      1.273783
  C      -2.531484      4.594635      0.106001
  C      -1.197783      4.986848      0.173615
  C      -0.613361      5.278219      1.413709
  C      -1.371462      5.171811      2.578764
  C      -2.713342      4.767754      2.529902
  C      -6.854517      2.020768      4.825908
  C      -6.981708      0.937803      3.732067
  C      -8.317730      0.915398      3.066174
  N      -8.538279      1.851299      2.146648
  C      -9.738426      1.834956      1.513333
  N     -10.724352      0.971225      1.670687
  C     -10.526669      0.006171      2.618745
  C     -11.536167     -0.964366      2.838552
  C     -11.363568     -1.936603      3.802006
  C     -10.188741     -1.971159      4.589700
  C      -9.186090     -1.045101      4.388088
  C      -9.323509     -0.047666      3.390271
  H      -2.053726      2.208616      2.505004
  H      -0.599802      1.546802      3.275014
  H      -1.719079     -0.769197      3.199739
  H      -1.226749     -0.023758      1.677078
  H      -4.906592      1.246962     -0.620093
  H      -7.387304     -2.107634      1.285854
  H      -7.139975     -3.532499      3.319668
  H      -5.086339     -3.349384      4.729668
  H      -3.285269     -1.783675      4.115891
  H      -3.650217      6.276751      6.787412
  H      -2.029972      5.951701      6.136356
  H      -4.648026      6.309395      4.656137
  H      -3.005284      6.736800      4.150732
  H      -6.264519      3.338358      2.182127
  H      -3.006655      4.362673     -0.848674
  H      -0.607730      5.069132     -0.740977
  H       0.430282      5.593597      1.466967
  H      -0.919062      5.396695      3.547971
  H      -7.668901      1.908546      5.566099
  H      -6.968342      3.011396      4.367396
  H      -6.224896      1.164366      2.970770
  H      -6.732215     -0.038928      4.164759
  H      -9.889293      2.627669      0.774586
  H     -12.438909     -0.912295      2.228274
  H     -12.136505     -2.689241      3.964079
  H     -10.077130     -2.739035      5.356998
  H      -8.280352     -1.083423      4.993625
86
Coordinates from ORCA-job orca E -6030.490449996605
  N      -2.305485      1.647408      4.499718
  Mo     -3.837343      2.862517      5.019129
  N      -5.563509      1.872536      5.484584
  C      -5.646090      1.027590      6.693878
  C      -4.286436      0.516200      7.162162
  N      -3.278340      1.591529      7.134969
  C      -1.894779      1.135791      6.907251
  C      -1.706693      0.693306      5.458115
  C      -3.427670      2.608278      8.195438
  C      -2.915122      3.970148      7.723298
  N      -3.331594      4.266360      6.340427
  H      -0.621620      0.607957      5.263458
  H      -2.121790     -0.322652      5.317770
  H      -1.237736      1.992034      7.110694
  H      -1.620814      0.320501      7.603004
  H      -3.307339      4.742599      8.410260
  H      -1.810406      4.024564      7.801781
  H      -4.500614      2.686714      8.415248
  H      -2.911398      2.294963      9.121813
  H      -6.278202      0.142872      6.492937
  H      -6.152469      1.584652      7.508526
  H      -3.941385     -0.264420      6.470347
  H      -4.366030      0.069314      8.171307
  C      -1.673063      1.532705      3.181622
  C      -1.915953      0.198505      2.435438
  C      -3.283153      0.082680      1.812999
  N      -3.510310      0.895463      0.787770
  C      -4.708660      0.809243      0.157545
  N      -5.683065     -0.047003      0.401507
  C      -5.485994     -0.884091      1.462143
  C      -6.512163     -1.797067      1.808916
  C      -6.376795     -2.605135      2.918046
  C      -5.210425     -2.537939      3.716378
  C      -4.184227     -1.675303      3.385532
  C      -4.289068     -0.834632      2.249742
  C      -3.156484      5.697966      6.010860
  C      -3.646801      5.953873      4.580214
  C      -3.611072      4.666303      3.729740
  N      -4.843081      3.995316      3.540859
  C      -5.253821      3.683656      2.270484
  N      -4.568847      3.850687      1.171575
  C      -3.240420      4.255440      1.315049
  C      -2.416258      4.270092      0.174286
  C      -1.081244      4.651603      0.267007
  C      -0.542869      5.035565      1.503175
  C      -1.347613      5.028928      2.641670
  C      -2.693432      4.640583      2.568478
  C      -6.870680      1.947212      4.830222
  C      -6.993727      0.849789      3.746326
  C      -8.334810      0.819555      3.084021
  N      -8.564484      1.746487      2.155160
  C      -9.775551      1.731083      1.539187
  N     -10.764764      0.877015      1.724407
  C     -10.558445     -0.077742      2.680554
  C     -11.576401     -1.030866      2.934215
  C     -11.400480     -1.987874      3.912006
  C     -10.211908     -2.025710      4.678551
  C      -9.201133     -1.116150      4.444441
  C      -9.343175     -0.132677      3.433431
  H      -2.026980      2.347914      2.536465
  H      -0.578589      1.657290      3.297030
  H      -1.681275     -0.658963      3.079101
  H      -1.197904      0.181102      1.600764
  H      -4.869170      1.529718     -0.649037
  H      -7.411256     -1.813821      1.191711
  H      -7.182861     -3.287833      3.192156
  H      -5.120289     -3.177842      4.595898
  H      -3.286545     -1.641658      4.003751
  H      -3.709782      6.317555      6.743254
  H      -2.085718      5.969344      6.109853
  H      -4.690333      6.304949      4.601981
  H      -3.043482      6.735660      4.096021
  H      -6.244318      3.219441      2.189289
  H      -2.854907      3.968033     -0.778327
  H      -0.453514      4.653786     -0.626037
  H       0.502618      5.341332      1.573942
  H      -0.930713      5.324319      3.608933
  H      -7.677640      1.831304      5.575870
  H      -7.004279      2.931237      4.361057
  H      -6.238194      1.068959      2.980238
  H      -6.741041     -0.121601      4.189228
  H      -9.935878      2.516889      0.792209
  H     -12.490008     -0.975513      2.340617
  H     -12.182457     -2.724638      4.103241
  H     -10.097632     -2.781172      5.458074
  H      -8.287507     -1.154752      5.036440
86
Coordinates from ORCA-job orca E -6030.491792200937
  N      -2.330568      1.613665      4.490279
  Mo     -3.833852      2.864695      5.015369
  N      -5.577587      1.913093      5.489946
  C      -5.673759      1.069885      6.699366
  C      -4.322887      0.526649      7.159159
  N      -3.290921      1.580314      7.128915
  C      -1.918886      1.094473      6.897448
  C      -1.747505      0.648484      5.447992
  C      -3.412188      2.599619      8.190649
  C      -2.870180      3.948615      7.715104
  N      -3.292319      4.254181      6.336692
  H      -0.665779      0.537368      5.247165
  H      -2.187249     -0.358268      5.311318
  H      -1.242064      1.936487      7.097006
  H      -1.660660      0.274369      7.593783
  H      -3.237025      4.731151      8.404594
  H      -1.763413      3.974931      7.782881
  H      -4.482270      2.702946      8.415070
  H      -2.899320      2.273595      9.114597
  H      -6.327960      0.200093      6.501766
  H      -6.162248      1.637984      7.517606
  H      -3.999116     -0.258584      6.462010
  H      -4.405973      0.078102      8.167229
  C      -1.696350      1.482895      3.173877
  C      -1.920969      0.132501      2.450233
  C      -3.288560     -0.024093      1.841038
  N      -3.537124      0.760220      0.798464
  C      -4.732451      0.626149      0.170773
  N      -5.678731     -0.257460      0.427814
  C      -5.456050     -1.071657      1.501160
  C      -6.449990     -2.016669      1.857271
  C      -6.290912     -2.802911      2.978643
  C      -5.130362     -2.683067      3.779809
  C      -4.134207     -1.788952      3.439959
  C      -4.265675     -0.966480      2.292830
  C      -3.104217      5.682531      6.012953
  C      -3.654809      5.954887      4.609855
  C      -3.607776      4.689021      3.726298
  N      -4.834386      4.009592      3.522956
  C      -5.252887      3.738484      2.242295
  N      -4.586651      3.972005      1.145866
  C      -3.259908      4.386485      1.293232
  C      -2.449218      4.459327      0.146220
  C      -1.116260      4.847752      0.240625
  C      -0.567925      5.181402      1.486815
  C      -1.360932      5.119391      2.631646
  C      -2.704022      4.722656      2.556167
  C      -6.883537      2.015436      4.842151
  C      -7.013614      0.927900      3.753137
  C      -8.351773      0.901326      3.090414
  N      -8.577690      1.832336      2.165965
  C      -9.782364      1.811786      1.539559
  N     -10.767769      0.949803      1.709406
  C     -10.563705     -0.010672      2.660701
  C     -11.571910     -0.979723      2.892394
  C     -11.391401     -1.949400      3.856930
  C     -10.209710     -1.982865      4.634188
  C      -9.208959     -1.057275      4.422117
  C      -9.354838     -0.061668      3.423484
  H      -2.052085      2.286470      2.516570
  H      -0.602720      1.614756      3.289814
  H      -1.662567     -0.708869      3.105432
  H      -1.209345      0.116289      1.609993
  H      -4.915422      1.327089     -0.648358
  H      -7.345868     -2.073982      1.237724
  H      -7.074956     -3.508318      3.261257
  H      -5.021192     -3.306688      4.668825
  H      -3.240538     -1.714261      4.060192
  H      -3.624065      6.300269      6.770349
  H      -2.027927      5.943351      6.076184
  H      -4.702981      6.286685      4.668463
  H      -3.080210      6.756437      4.123808
  H      -6.251544      3.294521      2.147990
  H      -2.896375      4.194526     -0.813511
  H      -0.498219      4.893162     -0.657941
  H       0.475667      5.492707      1.560982
  H      -0.935335      5.373725      3.606170
  H      -7.692612      1.904433      5.587444
  H      -7.001304      3.004311      4.379488
  H      -6.259646      1.150491      2.987926
  H      -6.761787     -0.046647      4.189308
  H      -9.938236      2.598656      0.794150
  H     -12.479585     -0.929137      2.289340
  H     -12.163197     -2.701257      4.027445
  H     -10.091328     -2.749631      5.401751
  H      -8.298145     -1.094570      5.019412
86
Coordinates from ORCA-job orca E -6030.491448350715
  N      -2.290831      1.584201      4.510459
  Mo     -3.794449      2.828910      5.028266
  N      -5.544309      1.879216      5.469563
  C      -5.654721      1.043410      6.679570
  C      -4.306783      0.501880      7.147231
  N      -3.272959      1.557292      7.119784
  C      -1.897626      1.070012      6.910132
  C      -1.710321      0.621808      5.466984
  C      -3.397873      2.570063      8.187436
  C      -2.851091      3.917926      7.720963
  N      -3.276586      4.222055      6.347334
  H      -0.626606      0.512482      5.274567
  H      -2.146179     -0.386878      5.329445
  H      -1.223489      1.911795      7.119992
  H      -1.650261      0.249864      7.610659
  H      -3.218611      4.697341      8.414334
  H      -1.744130      3.945618      7.789616
  H      -4.468780      2.673041      8.409187
  H      -2.888875      2.237567      9.111357
  H      -6.309178      0.173167      6.482450
  H      -6.146427      1.616029      7.493002
  H      -3.978969     -0.287806      6.456670
  H      -4.396922      0.058104      8.156713
  C      -1.659381      1.429944      3.195051
  C      -1.888880      0.059849      2.512404
  C      -3.246334     -0.100542      1.888319
  N      -3.473152      0.651405      0.818880
  C      -4.669499      0.524766      0.193267
  N      -5.642424     -0.318147      0.485590
  C      -5.440946     -1.102126      1.586106
  C      -6.463687     -1.999534      1.982050
  C      -6.319089     -2.758409      3.124388
  C      -5.147052     -2.655857      3.910007
  C      -4.127199     -1.802711      3.536925
  C      -4.242686     -1.009320      2.367234
  C      -3.089117      5.647598      6.033000
  C      -3.654451      5.931244      4.637038
  C      -3.623321      4.692066      3.716929
  N      -4.837062      3.983825      3.555659
  C      -5.290813      3.708896      2.287687
  N      -4.679951      3.988199      1.170288
  C      -3.362429      4.444259      1.273356
  C      -2.599462      4.563022      0.098499
  C      -1.275528      4.991534      0.150015
  C      -0.690707      5.320740      1.379953
  C      -1.437405      5.213311      2.552791
  C      -2.767220      4.772809      2.519697
  C      -6.839585      1.984705      4.806034
  C      -6.970387      0.899954      3.713668
  C      -8.302268      0.901086      3.039871
  N      -8.503865      1.851408      2.131065
  C      -9.704367      1.867937      1.498978
  N     -10.712872      1.030814      1.656151
  C     -10.535804      0.052189      2.594287
  C     -11.575893     -0.884321      2.818624
  C     -11.427580     -1.868501      3.773840
  C     -10.242252     -1.953952      4.542069
  C      -9.209925     -1.061709      4.335433
  C      -9.327257     -0.046000      3.353242
  H      -2.010624      2.217423      2.517492
  H      -0.565588      1.561105      3.309685
  H      -1.656339     -0.761918      3.200541
  H      -1.164947      0.000478      1.683771
  H      -4.831633      1.202237     -0.649666
  H      -7.365706     -2.047396      1.370366
  H      -7.119666     -3.433864      3.431860
  H      -5.048534     -3.257337      4.815409
  H      -3.226418     -1.739069      4.147368
  H      -3.581869      6.266538      6.805914
  H      -2.007448      5.893309      6.072558
  H      -4.708915      6.234580      4.729823
  H      -3.114482      6.760370      4.159868
  H      -6.279144      3.235990      2.227039
  H      -3.073509      4.301329     -0.848964
  H      -0.694467      5.074003     -0.770251
  H       0.344257      5.665460      1.418997
  H      -0.986730      5.469637      3.514773
  H      -7.660615      1.882927      5.540881
  H      -6.943936      2.972742      4.339721
  H      -6.204451      1.117450      2.959479
  H      -6.738212     -0.080001      4.149129
  H      -9.839208      2.669600      0.766939
  H     -12.484071     -0.794194      2.220977
  H     -12.228780     -2.589491      3.944866
  H     -10.147323     -2.732194      5.301013
  H      -8.298710     -1.137880      4.929700
86
Coordinates from ORCA-job orca E -6030.492578071648
  N      -2.305670      1.601485      4.517443
  Mo     -3.824259      2.831711      5.031251
  N      -5.559005      1.865314      5.500845
  C      -5.651218      1.043620      6.723252
  C      -4.295274      0.520427      7.189505
  N      -3.273253      1.584848      7.142928
  C      -1.895048      1.109024      6.923799
  C      -1.712158      0.651501      5.481207
  C      -3.402577      2.611646      8.197110
  C      -2.872545      3.959350      7.708999
  N      -3.309044      4.246486      6.332825
  H      -0.628447      0.552697      5.284581
  H      -2.138130     -0.362036      5.352602
  H      -1.227243      1.958658      7.121120
  H      -1.633923      0.297146      7.628648
  H      -3.240819      4.744076      8.395444
  H      -1.765577      3.995393      7.769635
  H      -4.473175      2.707196      8.422869
  H      -2.885228      2.297366      9.122587
  H      -6.299328      0.165800      6.542014
  H      -6.141672      1.622564      7.532691
  H      -3.963741     -0.273822      6.506313
  H      -4.374385      0.088327      8.204954
  C      -1.662778      1.467266      3.205336
  C      -1.884397      0.112066      2.490973
  C      -3.232538     -0.030211      1.839276
  N      -3.445512      0.758049      0.792662
  C      -4.633275      0.651447      0.146138
  N      -5.608707     -0.202335      0.395298
  C      -5.420776     -1.023411      1.470595
  C      -6.444148     -1.940338      1.816884
  C      -6.311669     -2.740675      2.932069
  C      -5.152021     -2.661413      3.738556
  C      -4.131443     -1.790698      3.412284
  C      -4.234307     -0.955268      2.271752
  C      -3.126303      5.669008      5.990724
  C      -3.703098      5.923675      4.594473
  C      -3.637073      4.668898      3.698590
  N      -4.844401      3.957612      3.505971
  C      -5.250844      3.655132      2.228907
  N      -4.593746      3.897708      1.128327
  C      -3.282596      4.358168      1.270548
  C      -2.474676      4.447489      0.122973
  C      -1.156002      4.884368      0.213594
  C      -0.620217      5.251468      1.455534
  C      -1.410211      5.171894      2.601693
  C      -2.736945      4.723854      2.530189
  C      -6.860844      1.949609      4.843090
  C      -6.997653      0.849187      3.765959
  C      -8.333881      0.850711      3.097671
  N      -8.532314      1.793485      2.179338
  C      -9.736670      1.816831      1.554199
  N     -10.752634      0.992103      1.726523
  C     -10.579654      0.021457      2.673766
  C     -11.629111     -0.900165      2.914946
  C     -11.486551     -1.875165      3.880110
  C     -10.298059     -1.965314      4.643062
  C      -9.256977     -1.086844      4.421236
  C      -9.367667     -0.081691      3.427431
  H      -2.013311      2.266097      2.540034
  H      -0.570234      1.600281      3.329364
  H      -1.665551     -0.725240      3.165499
  H      -1.145712      0.070958      1.674951
  H      -4.784403      1.354958     -0.677204
  H      -7.336670     -1.970231      1.190474
  H      -7.112384     -3.431076      3.202476
  H      -5.062860     -3.297122      4.621225
  H      -3.238254     -1.747857      4.035679
  H      -3.621002      6.299645      6.753765
  H      -2.046467      5.922763      6.020872
  H      -4.764082      6.205377      4.682050
  H      -3.177928      6.755652      4.104469
  H      -6.231407      3.169784      2.142963
  H      -2.910875      4.157653     -0.834479
  H      -0.540397      4.944214     -0.685778
  H       0.411134      5.602178      1.524844
  H      -0.996450      5.455702      3.573019
  H      -7.674787      1.852911      5.585327
  H      -6.974771      2.930898      4.363876
  H      -6.234440      1.052340      3.004184
  H      -6.767177     -0.125896      4.212870
  H      -9.866398      2.611865      0.812708
  H     -12.539737     -0.806091      2.321629
  H     -12.295365     -2.584834      4.063379
  H     -10.207823     -2.736149      5.410315
  H      -8.344126     -1.166156      5.011585
86
Coordinates from ORCA-job orca E -6030.492092246964
  N      -2.324112      1.623134      4.485189
  Mo     -3.841097      2.856637      5.010572
  N      -5.575579      1.891720      5.488612
  C      -5.670816      1.064242      6.710816
  C      -4.319274      0.519351      7.167943
  N      -3.284270      1.571752      7.129124
  C      -1.914884      1.080062      6.890830
  C      -1.748860      0.643006      5.436747
  C      -3.395854      2.595323      8.189921
  C      -2.854396      3.942180      7.704854
  N      -3.301000      4.250779      6.332692
  H      -0.668061      0.523476      5.235998
  H      -2.197258     -0.359029      5.291824
  H      -1.233694      1.918382      7.091679
  H      -1.657812      0.256034      7.583190
  H      -3.202347      4.727236      8.401438
  H      -1.746055      3.959751      7.752869
  H      -4.464235      2.702123      8.421330
  H      -2.877391      2.270785      9.111371
  H      -6.330736      0.195452      6.528076
  H      -6.151150      1.644732      7.525558
  H      -4.000540     -0.267583      6.470169
  H      -4.398163      0.072903      8.177299
  C      -1.666352      1.521618      3.176463
  C      -1.848168      0.178388      2.429525
  C      -3.206321      0.005747      1.806737
  N      -3.437190      0.768018      0.743697
  C      -4.628219      0.631621      0.109080
  N      -5.585999     -0.235748      0.378142
  C      -5.379245     -1.031186      1.468690
  C      -6.383971     -1.961400      1.833905
  C      -6.239195     -2.730044      2.969125
  C      -5.083542     -2.606297      3.777005
  C      -4.078084     -1.725448      3.430076
  C      -4.194350     -0.921191      2.268130
  C      -3.114842      5.680998      6.006498
  C      -3.716828      5.950116      4.626308
  C      -3.666034      4.682232      3.749324
  N      -4.885858      3.987882      3.572228
  C      -5.307552      3.674485      2.301565
  N      -4.652407      3.893501      1.195783
  C      -3.325285      4.315359      1.326980
  C      -2.518630      4.357596      0.176049
  C      -1.184572      4.746333      0.256267
  C      -0.632041      5.112183      1.491420
  C      -1.422370      5.084399      2.639586
  C      -2.766203      4.688548      2.578006
  C      -6.880744      1.986230      4.838911
  C      -7.010900      0.881423      3.768470
  C      -8.339298      0.872717      3.088028
  N      -8.531965      1.799091      2.151617
  C      -9.730964      1.804102      1.514961
  N     -10.745865      0.978889      1.694061
  C     -10.577006      0.025420      2.659452
  C     -11.620507     -0.901916      2.905213
  C     -11.472943     -1.868689      3.878292
  C     -10.288029     -1.942366      4.647881
  C      -9.254427     -1.056468      4.424056
  C      -9.369401     -0.060877      3.421233
  H      -2.025929      2.327143      2.522696
  H      -0.577668      1.673038      3.314232
  H      -1.573531     -0.667404      3.072008
  H      -1.130923      0.197984      1.594319
  H      -4.796986      1.315881     -0.727230
  H      -7.275675     -2.022690      1.208667
  H      -7.029781     -3.426068      3.257230
  H      -4.985877     -3.215872      4.677013
  H      -3.188726     -1.646488      4.055702
  H      -3.590462      6.310679      6.782772
  H      -2.032163      5.923583      6.018188
  H      -4.775002      6.237039      4.728119
  H      -3.190840      6.775596      4.124893
  H      -6.317951      3.252961      2.225085
  H      -2.968640      4.066528     -0.774702
  H      -0.568631      4.764695     -0.644681
  H       0.412482      5.422916      1.554258
  H      -0.992967      5.361002      3.606092
  H      -7.692490      1.888999      5.583787
  H      -6.992440      2.966921      4.357651
  H      -6.243016      1.078853      3.010724
  H      -6.782469     -0.090133      4.223519
  H      -9.854294      2.579744      0.752313
  H     -12.527663     -0.822910      2.304456
  H     -12.273475     -2.586941      4.060304
  H     -10.193105     -2.708905      5.418842
  H      -8.341776     -1.124503      5.016272
86
Coordinates from ORCA-job orca E -6030.493077503108
  N      -2.307915      1.598061      4.520506
  Mo     -3.833589      2.822759      5.028649
  N      -5.566206      1.853986      5.501296
  C      -5.663544      1.048060      6.734266
  C      -4.311270      0.518450      7.203498
  N      -3.282218      1.575340      7.150964
  C      -1.909221      1.087458      6.927570
  C      -1.732253      0.632865      5.482249
  C      -3.401481      2.608765      8.200239
  C      -2.866387      3.951640      7.703172
  N      -3.315899      4.239725      6.330662
  H      -0.649785      0.518092      5.288160
  H      -2.174055     -0.373207      5.347272
  H      -1.232839      1.930425      7.124604
  H      -1.653998      0.271983      7.630523
  H      -3.220102      4.741166      8.391721
  H      -1.758357      3.977367      7.751747
  H      -4.470790      2.711786      8.428973
  H      -2.882862      2.296628      9.125791
  H      -6.319511      0.173968      6.564057
  H      -6.147624      1.640543      7.537878
  H      -3.985469     -0.280330      6.522733
  H      -4.392183      0.090733      8.220709
  C      -1.635670      1.492775      3.220384
  C      -1.827467      0.150927      2.473210
  C      -3.167469      0.008157      1.805581
  N      -3.358043      0.786875      0.747216
  C      -4.537528      0.683863      0.085187
  N      -5.522298     -0.161139      0.326875
  C      -5.355982     -0.974373      1.411486
  C      -6.388567     -1.885238      1.746554
  C      -6.278423     -2.677343      2.869840
  C      -5.133104     -2.595226      3.696671
  C      -4.103669     -1.730793      3.381678
  C      -4.182986     -0.904748      2.232258
  C      -3.131647      5.660403      5.980491
  C      -3.738320      5.905407      4.596852
  C      -3.660024      4.647646      3.707557
  N      -4.863349      3.928944      3.519413
  C      -5.269732      3.615032      2.244524
  N      -4.613612      3.851369      1.142373
  C      -3.303419      4.316857      1.281743
  C      -2.495345      4.398491      0.133776
  C      -1.178299      4.840332      0.220735
  C      -0.644595      5.221577      1.459363
  C      -1.435158      5.151515      2.605569
  C      -2.760413      4.697522      2.538163
  C      -6.866279      1.930705      4.839250
  C      -7.005002      0.804092      3.790439
  C      -8.334045      0.809159      3.108163
  N      -8.507484      1.727789      2.160220
  C      -9.707625      1.756007      1.526384
  N     -10.743968      0.962301      1.722049
  C     -10.596399      0.017696      2.699357
  C     -11.668946     -0.869198      2.967774
  C     -11.549344     -1.821244      3.958725
  C     -10.360978     -1.922916      4.720278
  C      -9.298643     -1.077144      4.473832
  C      -9.387130     -0.094055      3.455975
  H      -1.978106      2.301919      2.562924
  H      -0.547219      1.631732      3.371279
  H      -1.600444     -0.698138      3.129983
  H      -1.080980      0.143882      1.663653
  H      -4.671203      1.379414     -0.747874
  H      -7.270308     -1.916907      1.105131
  H      -7.086123     -3.363098      3.131838
  H      -5.062345     -3.223820      4.586065
  H      -3.221627     -1.685533      4.020699
  H      -3.602219      6.301701      6.749868
  H      -2.048938      5.903912      5.980473
  H      -4.804939      6.157140      4.705869
  H      -3.244349      6.751000      4.097069
  H      -6.254461      3.138033      2.163111
  H      -2.930308      4.097764     -0.820879
  H      -0.561994      4.892031     -0.678672
  H       0.385586      5.576224      1.526120
  H      -1.021650      5.443710      3.574412
  H      -7.682504      1.854034      5.581520
  H      -6.973055      2.900725      4.336079
  H      -6.230797      0.974897      3.032111
  H      -6.794178     -0.162166      4.265106
  H      -9.814774      2.526387      0.755745
  H     -12.577680     -0.768239      2.372706
  H     -12.376194     -2.503849      4.162431
  H     -10.287538     -2.676938      5.505785
  H      -8.386027     -1.164747      5.063660
86
Coordinates from ORCA-job orca E -6030.493320603981
  N      -2.297531      1.591863      4.524630
  Mo     -3.834497      2.804471      5.027229
  N      -5.557074      1.824054      5.510144
  C      -5.646549      1.031793      6.752884
  C      -4.289632      0.515186      7.223821
  N      -3.266940      1.578443      7.156654
  C      -1.891840      1.095606      6.933467
  C      -1.717313      0.632860      5.490785
  C      -3.387258      2.619545      8.198497
  C      -2.862519      3.961299      7.687590
  N      -3.327039      4.237844      6.317637
  H      -0.635208      0.519152      5.294757
  H      -2.157439     -0.374855      5.362937
  H      -1.218439      1.942595      7.123315
  H      -1.631948      0.285777      7.641195
  H      -3.213475      4.753567      8.374390
  H      -1.754227      3.992286      7.726153
  H      -4.456135      2.718347      8.431378
  H      -2.862515      2.317341      9.123870
  H      -6.299424      0.153214      6.595252
  H      -6.129770      1.631624      7.551510
  H      -3.961018     -0.289227      6.551064
  H      -4.364347      0.098433      8.246002
  C      -1.618338      1.485104      3.227834
  C      -1.801344      0.138660      2.485245
  C      -3.125074     -0.001579      1.785795
  N      -3.281424      0.762359      0.711407
  C      -4.448308      0.666329      0.026401
  N      -5.451413     -0.158530      0.261635
  C      -5.319101     -0.958532      1.360779
  C      -6.370740     -1.850817      1.687065
  C      -6.290950     -2.633827      2.819299
  C      -5.159183     -2.559825      3.665164
  C      -4.113491     -1.711287      3.361351
  C      -4.160860     -0.895797      2.202715
  C      -3.163198      5.658859      5.956616
  C      -3.804771      5.884101      4.586087
  C      -3.696633      4.629690      3.696345
  N      -4.882919      3.885720      3.499370
  C      -5.261793      3.545398      2.222654
  N      -4.597196      3.789615      1.126999
  C      -3.301976      4.292253      1.278547
  C      -2.482418      4.388593      0.139948
  C      -1.177896      4.863682      0.240242
  C      -0.668416      5.263608      1.483088
  C      -1.470595      5.179386      2.620331
  C      -2.783664      4.693488      2.538911
  C      -6.859759      1.893731      4.852561
  C      -7.004251      0.763366      3.808817
  C      -8.332662      0.784197      3.125873
  N      -8.490807      1.706442      2.179224
  C      -9.691587      1.760646      1.549601
  N     -10.745893      0.992853      1.752563
  C     -10.614679      0.044866      2.729149
  C     -11.708868     -0.811796      3.008029
  C     -11.606584     -1.767133      3.997746
  C     -10.412703     -1.904559      4.745049
  C      -9.329770     -1.087917      4.489059
  C      -9.402301     -0.098662      3.475785
  H      -1.958449      2.291113      2.565388
  H      -0.531291      1.627280      3.385299
  H      -1.597677     -0.706042      3.155421
  H      -1.034975      0.119283      1.694819
  H      -4.553391      1.349171     -0.820985
  H      -7.240781     -1.877730      1.029595
  H      -7.111050     -3.307713      3.072961
  H      -5.112502     -3.181128      4.561253
  H      -3.242227     -1.672135      4.015370
  H      -3.622260      6.301463      6.731604
  H      -2.083101      5.912808      5.928578
  H      -4.878322      6.092563      4.718043
  H      -3.354192      6.749383      4.078859
  H      -6.230680      3.036995      2.133728
  H      -2.897625      4.071382     -0.818151
  H      -0.552260      4.925987     -0.652018
  H       0.351846      5.643940      1.560015
  H      -1.076550      5.487414      3.592307
  H      -7.673709      1.820748      5.597912
  H      -6.967961      2.860592      4.344272
  H      -6.226896      0.924610      3.051580
  H      -6.804037     -0.203792      4.285928
  H      -9.783271      2.532093      0.778234
  H     -12.620360     -0.684599      2.422271
  H     -12.451853     -2.424026      4.211107
  H     -10.351718     -2.662145      5.528161
  H      -8.413900     -1.202057      5.069400
86
Coordinates from ORCA-job orca E -6030.493555336987
  N      -2.304171      1.587085      4.534925
  Mo     -3.840858      2.799941      5.035289
  N      -5.561068      1.820824      5.530235
  C      -5.651519      1.050724      6.787076
  C      -4.295828      0.532838      7.259987
  N      -3.266947      1.589004      7.170937
  C      -1.896634      1.091542      6.944959
  C      -1.733405      0.621669      5.502796
  C      -3.371397      2.639466      8.206044
  C      -2.840207      3.971803      7.678790
  N      -3.324638      4.244123      6.314802
  H      -0.653975      0.491970      5.303309
  H      -2.188612     -0.380044      5.380246
  H      -1.213247      1.931904      7.128492
  H      -1.643665      0.282134      7.655605
  H      -3.170430      4.772621      8.365869
  H      -1.731130      3.988826      7.699792
  H      -4.437752      2.749005      8.446222
  H      -2.841800      2.339617      9.129374
  H      -6.311513      0.174804      6.646279
  H      -6.126456      1.667480      7.577736
  H      -3.975061     -0.284101      6.598547
  H      -4.366883      0.133101      8.289070
  C      -1.617494      1.481426      3.241087
  C      -1.796215      0.134369      2.495181
  C      -3.097679      0.010261      1.752510
  N      -3.205027      0.767115      0.667200
  C      -4.355575      0.693993     -0.048084
  N      -5.385263     -0.102677      0.167337
  C      -5.299817     -0.901238      1.272130
  C      -6.376257     -1.774268      1.569739
  C      -6.337172     -2.565563      2.698236
  C      -5.224558     -2.516774      3.571009
  C      -4.158660     -1.682681      3.299350
  C      -4.162498     -0.861640      2.143431
  C      -3.155099      5.659715      5.937109
  C      -3.837884      5.867295      4.585493
  C      -3.709146      4.618181      3.693793
  N      -4.883855      3.858797      3.493976
  C      -5.242415      3.496139      2.217363
  N      -4.573360      3.744140      1.125022
  C      -3.290788      4.276494      1.282251
  C      -2.466913      4.387876      0.148444
  C      -1.173845      4.891980      0.254432
  C      -0.680517      5.306902      1.498736
  C      -1.487402      5.209287      2.631545
  C      -2.789181      4.693620      2.544377
  C      -6.860557      1.866358      4.863777
  C      -6.996271      0.696936      3.862863
  C      -8.310216      0.709266      3.152357
  N      -8.434585      1.593177      2.164796
  C      -9.624344      1.645453      1.514043
  N     -10.700953      0.915337      1.738585
  C     -10.603536      0.006003      2.755072
  C     -11.722706     -0.808936      3.058659
  C     -11.652535     -1.729988      4.083191
  C     -10.465731     -1.875357      4.839979
  C      -9.359866     -1.097232      4.562578
  C      -9.401355     -0.139800      3.517466
  H      -1.951370      2.289982      2.578506
  H      -0.531442      1.621775      3.405587
  H      -1.630763     -0.709294      3.177072
  H      -1.002742      0.097830      1.733032
  H      -4.419742      1.368537     -0.905961
  H      -7.229873     -1.782800      0.890541
  H      -7.174253     -3.226994      2.928914
  H      -5.210438     -3.143905      4.464165
  H      -3.303374     -1.662514      3.975070
  H      -3.582536      6.317635      6.716788
  H      -2.073938      5.902189      5.868916
  H      -4.915222      6.030229      4.749692
  H      -3.437094      6.752840      4.071041
  H      -6.200434      2.968897      2.125530
  H      -2.869173      4.058358     -0.811047
  H      -0.544579      4.965085     -0.634443
  H       0.330395      5.710496      1.580112
  H      -1.106232      5.531152      3.603815
  H      -7.679571      1.818603      5.606089
  H      -6.965440      2.813075      4.318715
  H      -6.200238      0.817691      3.117707
  H      -6.820213     -0.253159      4.380843
  H      -9.685885      2.381245      0.705746
  H     -12.626501     -0.678960      2.461671
  H     -12.517937     -2.353246      4.315390
  H     -10.428147     -2.608445      5.647429
  H      -8.449678     -1.217243      5.151062
86
Coordinates from ORCA-job orca E -6030.493703917464
  N      -2.306772      1.580918      4.522555
  Mo     -3.845681      2.789364      5.029756
  N      -5.565440      1.811574      5.526898
  C      -5.656996      1.045354      6.785612
  C      -4.303517      0.519383      7.254681
  N      -3.268902      1.569233      7.162436
  C      -1.903910      1.061459      6.928691
  C      -1.749917      0.599497      5.482668
  C      -3.361540      2.620208      8.198585
  C      -2.823658      3.949369      7.669850
  N      -3.322326      4.230357      6.313402
  H      -0.673275      0.454143      5.280212
  H      -2.222241     -0.393438      5.353723
  H      -1.211542      1.893957      7.114498
  H      -1.656765      0.245593      7.633748
  H      -3.136174      4.752176      8.362605
  H      -1.714267      3.952248      7.676828
  H      -4.426151      2.737304      8.443067
  H      -2.830176      2.315642      9.119254
  H      -6.325270      0.175262      6.648998
  H      -6.123157      1.668207      7.576649
  H      -3.989715     -0.299259      6.591809
  H      -4.372849      0.120129      8.283989
  C      -1.604769      1.498080      3.236220
  C      -1.753506      0.151980      2.480869
  C      -3.060064      0.002974      1.752696
  N      -3.183341      0.741415      0.655933
  C      -4.342176      0.650277     -0.043942
  N      -5.365405     -0.147224      0.197702
  C      -5.261303     -0.929747      1.312158
  C      -6.326977     -1.808229      1.633468
  C      -6.266334     -2.588073      2.768859
  C      -5.142403     -2.520739      3.626381
  C      -4.088924     -1.677835      3.334283
  C      -4.114298     -0.869882      2.169159
  C      -3.142376      5.641782      5.927509
  C      -3.864253      5.854320      4.597355
  C      -3.730782      4.615499      3.691917
  N      -4.900539      3.847585      3.491038
  C      -5.256296      3.481314      2.213643
  N      -4.587337      3.730916      1.122232
  C      -3.310934      4.279191      1.278875
  C      -2.490827      4.401264      0.143705
  C      -1.204455      4.921969      0.246499
  C      -0.714275      5.342898      1.490104
  C      -1.517492      5.235032      2.624279
  C      -2.813107      4.701993      2.540836
  C      -6.869680      1.869605      4.869656
  C      -7.018904      0.699231      3.872060
  C      -8.326689      0.727917      3.151227
  N      -8.434455      1.612761      2.162398
  C      -9.619839      1.678331      1.504582
  N     -10.707702      0.963661      1.725503
  C     -10.625623      0.051314      2.740767
  C     -11.753830     -0.753755      3.036787
  C     -11.694753     -1.683549      4.054272
  C     -10.511793     -1.846637      4.812836
  C      -9.398521     -1.076396      4.544853
  C      -9.428228     -0.110703      3.506945
  H      -1.946966      2.306666      2.577864
  H      -0.522823      1.656157      3.411011
  H      -1.561535     -0.690130      3.157899
  H      -0.965555      0.139323      1.712865
  H      -4.421295      1.309333     -0.912592
  H      -7.189180     -1.830414      0.965568
  H      -7.095518     -3.253224      3.018485
  H      -5.111919     -3.138175      4.525877
  H      -3.227333     -1.639701      4.001464
  H      -3.540197      6.307730      6.716154
  H      -2.061163      5.871190      5.828049
  H      -4.940020      5.992019      4.791100
  H      -3.493971      6.754159      4.083577
  H      -6.205489      2.938466      2.122181
  H      -2.891772      4.067340     -0.814857
  H      -0.578116      5.003453     -0.643700
  H       0.291203      5.760042      1.570205
  H      -1.137201      5.561861      3.595023
  H      -7.684005      1.829236      5.617290
  H      -6.969440      2.816485      4.323866
  H      -6.215144      0.801980      3.132448
  H      -6.863787     -0.251511      4.394850
  H      -9.666474      2.412313      0.693611
  H     -12.654098     -0.611991      2.437120
  H     -12.565871     -2.301150      4.278051
  H     -10.482487     -2.588295      5.612776
  H      -8.490304     -1.211024      5.133037
86
Coordinates from ORCA-job orca E -6030.493759617242
  N      -2.297556      1.575554      4.531052
  Mo     -3.850558      2.771397      5.032293
  N      -5.561829      1.783478      5.533484
  C      -5.648991      1.025429      6.797563
  C      -4.292067      0.510754      7.269461
  N      -3.265078      1.567836      7.170066
  C      -1.896985      1.066883      6.939800
  C      -1.738138      0.600529      5.495698
  C      -3.365329      2.623650      8.201273
  C      -2.837776      3.954539      7.666400
  N      -3.339886      4.225228      6.309422
  H      -0.660437      0.460079      5.295545
  H      -2.205713     -0.394782      5.369150
  H      -1.209459      1.904095      7.122603
  H      -1.646993      0.255869      7.649195
  H      -3.155101      4.758592      8.355315
  H      -1.728299      3.964271      7.671815
  H      -4.431031      2.734044      8.443980
  H      -2.832494      2.326665      9.123432
  H      -6.312792      0.151126      6.666691
  H      -6.118156      1.650973      7.584709
  H      -3.973307     -0.309626      6.611102
  H      -4.356845      0.117950      8.301458
  C      -1.576872      1.509802      3.254996
  C      -1.708785      0.171190      2.485110
  C      -3.005373      0.029612      1.738714
  N      -3.111373      0.776409      0.645360
  C      -4.261218      0.693926     -0.070163
  N      -5.292292     -0.098256      0.155437
  C      -5.205856     -0.888055      1.266219
  C      -6.280758     -1.761522      1.570193
  C      -6.237754     -2.548604      2.701292
  C      -5.123152     -2.493714      3.571877
  C      -4.060970     -1.656617      3.296527
  C      -4.068604     -0.840823      2.136596
  C      -3.173092      5.635351      5.913295
  C      -3.893039      5.833466      4.580226
  C      -3.746074      4.587726      3.686881
  N      -4.907047      3.804675      3.490952
  C      -5.254063      3.416615      2.216633
  N      -4.589336      3.666845      1.123221
  C      -3.320224      4.233479      1.275563
  C      -2.501485      4.354621      0.139430
  C      -1.221753      4.891652      0.237244
  C      -0.737367      5.330171      1.477347
  C      -1.539582      5.223920      2.612030
  C      -2.829115      4.674940      2.533938
  C      -6.869596      1.839214      4.881705
  C      -7.034659      0.661031      3.895811
  C      -8.341168      0.703210      3.172765
  N      -8.432357      1.583268      2.178340
  C      -9.615551      1.666512      1.519611
  N     -10.716734      0.974045      1.744112
  C     -10.653164      0.067789      2.766294
  C     -11.797518     -0.711710      3.068581
  C     -11.758299     -1.632383      4.095086
  C     -10.579994     -1.811504      4.857413
  C      -9.451295     -1.065949      4.583912
  C      -9.459848     -0.110495      3.535793
  H      -1.916092      2.322698      2.600937
  H      -0.498204      1.672967      3.445619
  H      -1.524460     -0.676013      3.158089
  H      -0.910080      0.166888      1.728309
  H      -4.327635      1.359535     -0.935077
  H      -7.135393     -1.774079      0.892408
  H      -7.073053     -3.210577      2.937038
  H      -5.106274     -3.118296      4.466770
  H      -3.206871     -1.628077      3.973594
  H      -3.583022      6.302054      6.695712
  H      -2.094464      5.876942      5.818746
  H      -4.969947      5.969919      4.766617
  H      -3.522277      6.729254      4.059260
  H      -6.202618      2.871301      2.127332
  H      -2.898900      4.006673     -0.815614
  H      -0.596039      4.972111     -0.653475
  H       0.263066      5.759801      1.554624
  H      -1.161995      5.563532      3.579463
  H      -7.678891      1.809410      5.634839
  H      -6.967318      2.782540      4.329078
  H      -6.228915      0.742213      3.155506
  H      -6.895601     -0.286860      4.429310
  H      -9.646676      2.395268      0.703247
  H     -12.694438     -0.557188      2.467034
  H     -12.642427     -2.229914      4.323756
  H     -10.566952     -2.545231      5.665091
  H      -8.547224     -1.211880      5.175334
86
Coordinates from ORCA-job orca E -6030.493806650991
  N      -2.295924      1.564449      4.532199
  Mo     -3.846982      2.764347      5.027504
  N      -5.557657      1.779122      5.538236
  C      -5.642817      1.030505      6.808785
  C      -4.285441      0.517581      7.281723
  N      -3.256824      1.572293      7.174068
  C      -1.889004      1.071300      6.942905
  C      -1.734786      0.595422      5.501934
  C      -3.354747      2.634153      8.198020
  C      -2.826833      3.960857      7.654437
  N      -3.334771      4.224655      6.299143
  H      -0.657991      0.451223      5.299794
  H      -2.204711     -0.399220      5.384708
  H      -1.201731      1.910137      7.118679
  H      -1.635624      0.264263      7.655806
  H      -3.140363      4.768560      8.341260
  H      -1.717319      3.969410      7.655500
  H      -4.420061      2.746662      8.441487
  H      -2.820656      2.343265      9.121489
  H      -6.307059      0.155464      6.685445
  H      -6.110392      1.662104      7.592143
  H      -3.969429     -0.308192      6.628758
  H      -4.349780      0.131633      8.316433
  C      -1.575377      1.493396      3.256527
  C      -1.717870      0.158684      2.480312
  C      -3.012635      0.031076      1.727497
  N      -3.103531      0.774841      0.631088
  C      -4.248829      0.702107     -0.092358
  N      -5.288377     -0.080864      0.125941
  C      -5.216675     -0.869940      1.238056
  C      -6.298232     -1.738588      1.531239
  C      -6.268734     -2.527910      2.661182
  C      -5.161566     -2.479882      3.541227
  C      -4.092174     -1.649041      3.275512
  C      -4.086157     -0.829926      2.117955
  C      -3.174819      5.635006      5.900243
  C      -3.916204      5.825519      4.579088
  C      -3.748529      4.583177      3.684886
  N      -4.899194      3.788803      3.477039
  C      -5.231675      3.403529      2.198830
  N      -4.563863      3.671777      1.111507
  C      -3.301901      4.250653      1.275409
  C      -2.477663      4.389806      0.145066
  C      -1.202556      4.936184      0.256243
  C      -0.729347      5.365429      1.503514
  C      -1.538121      5.242246      2.632332
  C      -2.822713      4.685571      2.540215
  C      -6.865494      1.825946      4.884763
  C      -7.032771      0.628086      3.922368
  C      -8.332489      0.664609      3.185988
  N      -8.404849      1.519895      2.168806
  C      -9.579702      1.597399      1.494746
  N     -10.688944      0.919473      1.722863
  C     -10.645106      0.038280      2.767493
  C     -11.799640     -0.724422      3.073770
  C     -11.781977     -1.618141      4.124307
  C     -10.616100     -1.785400      4.908072
  C      -9.477446     -1.056439      4.630529
  C      -9.462905     -0.130043      3.556563
  H      -1.906046      2.310606      2.603359
  H      -0.495625      1.647431      3.448757
  H      -1.541200     -0.693802      3.148563
  H      -0.917820      0.153299      1.724795
  H      -4.301466      1.365520     -0.959849
  H      -7.146444     -1.746351      0.845352
  H      -7.108364     -3.187507      2.887439
  H      -5.154378     -3.107756      4.433963
  H      -3.242251     -1.629917      3.957583
  H      -3.574810      6.301809      6.688181
  H      -2.098549      5.879176      5.789337
  H      -4.993003      5.938303      4.780804
  H      -3.570411      6.730106      4.056441
  H      -6.173031      2.847058      2.099754
  H      -2.866191      4.047809     -0.815664
  H      -0.571971      5.030821     -0.629634
  H       0.267357      5.801754      1.591193
  H      -1.169777      5.576632      3.605188
  H      -7.675027      1.812631      5.637901
  H      -6.961248      2.758371      4.314097
  H      -6.218784      0.685221      3.188576
  H      -6.907659     -0.308468      4.479098
  H      -9.595753      2.306525      0.661044
  H     -12.687260     -0.578558      2.456504
  H     -12.673875     -2.203074      4.356203
  H     -10.620613     -2.496557      5.735784
  H      -8.583624     -1.192610      5.239349
86
Coordinates from ORCA-job orca E -6030.493858071111
  N      -2.292104      1.581156      4.521230
  Mo     -3.842821      2.777383      5.022110
  N      -5.554104      1.786232      5.526707
  C      -5.636025      1.023438      6.789604
  C      -4.277316      0.511146      7.259817
  N      -3.252123      1.569605      7.163567
  C      -1.881311      1.077810      6.930148
  C      -1.723438      0.611312      5.486382
  C      -3.356212      2.623818      8.194567
  C      -2.830854      3.955934      7.661139
  N      -3.334411      4.227022      6.305203
  H      -0.645709      0.475092      5.283649
  H      -2.186659     -0.386042      5.364694
  H      -1.199258      1.919389      7.112635
  H      -1.623013      0.266890      7.637169
  H      -3.149591      4.757905      8.352449
  H      -1.721444      3.968762      7.666578
  H      -4.422306      2.731161      8.436942
  H      -2.822900      2.329137      9.117456
  H      -6.296064      0.146426      6.657254
  H      -6.107247      1.644922      7.578849
  H      -3.957321     -0.308301      6.600926
  H      -4.343453      0.115968      8.291020
  C      -1.587982      1.502801      3.236161
  C      -1.734081      0.160895      2.472782
  C      -3.038277      0.016030      1.738909
  N      -3.154444      0.753280      0.640750
  C      -4.307760      0.660965     -0.067483
  N      -5.332406     -0.136995      0.166761
  C      -5.235266     -0.919088      1.281924
  C      -6.300022     -1.801915      1.593021
  C      -6.244224     -2.585853      2.725802
  C      -5.126261     -2.518417      3.590606
  C      -4.072530     -1.673330      3.307311
  C      -4.093968     -0.858605      2.146875
  C      -3.172285      5.638959      5.914723
  C      -3.906545      5.834680      4.589357
  C      -3.745732      4.592937      3.691551
  N      -4.901675      3.806953      3.482346
  C      -5.240164      3.433118      2.203344
  N      -4.569332      3.698008      1.116594
  C      -3.302956      4.265652      1.281769
  C      -2.478315      4.402765      0.151376
  C      -1.199017      4.939816      0.263779
  C      -0.721863      5.361231      1.511896
  C      -1.530713      5.239341      2.641157
  C      -2.819044      4.691794      2.548064
  C      -6.865055      1.841274      4.880490
  C      -7.034757      0.657488      3.900720
  C      -8.338376      0.699565      3.171335
  N      -8.419420      1.568210      2.166102
  C      -9.595983      1.646158      1.494703
  N     -10.698386      0.954141      1.713578
  C     -10.645827      0.059640      2.746348
  C     -11.793213     -0.717841      3.042121
  C     -11.768230     -1.623025      4.082643
  C     -10.601905     -1.787356      4.866348
  C      -9.469469     -1.045591      4.597509
  C      -9.462109     -0.108083      3.533394
  H      -1.931104      2.312795      2.579756
  H      -0.506650      1.663817      3.412743
  H      -1.542428     -0.685326      3.144845
  H      -0.944690      0.154401      1.705988
  H      -4.379593      1.317939     -0.938335
  H      -7.156714     -1.824961      0.918090
  H      -7.071322     -3.256730      2.965296
  H      -5.097936     -3.142385      4.485648
  H      -3.213542     -1.640285      3.977467
  H      -3.574244      6.302876      6.704019
  H      -2.094903      5.881825      5.809664
  H      -4.983401      5.952866      4.788794
  H      -3.554678      6.738697      4.070551
  H      -6.179877      2.874634      2.103980
  H      -2.869706      4.067596     -0.810596
  H      -0.568522      5.033592     -0.622264
  H       0.277973      5.790230      1.600051
  H      -1.159796      5.568520      3.614793
  H      -7.671096      1.816699      5.637436
  H      -6.966121      2.781496      4.323815
  H      -6.225224      0.730624      3.163612
  H      -6.902397     -0.286978      4.442347
  H      -9.620497      2.369349      0.673170
  H     -12.681780     -0.573066      2.425994
  H     -12.654459     -2.219185      4.307183
  H     -10.601219     -2.506282      5.687292
  H      -8.575691     -1.179166      5.207298
86
Coordinates from ORCA-job orca E -6030.493888265330
  N      -2.278422      1.577168      4.525854
  Mo     -3.844255      2.757191      5.017675
  N      -5.552537      1.755066      5.507964
  C      -5.637967      0.991361      6.769034
  C      -4.279021      0.487317      7.246517
  N      -3.261080      1.553416      7.159175
  C      -1.885578      1.070566      6.935844
  C      -1.712742      0.607887      5.492363
  C      -3.380803      2.605872      8.190906
  C      -2.862016      3.942741      7.662884
  N      -3.357865      4.210879      6.303883
  H      -0.632519      0.478861      5.298433
  H      -2.168998     -0.392435      5.363569
  H      -1.210529      1.916364      7.125155
  H      -1.627824      0.260442      7.643972
  H      -3.191371      4.741860      8.352246
  H      -1.752714      3.963475      7.675986
  H      -4.449430      2.704939      8.425511
  H      -2.852334      2.313837      9.117442
  H      -6.292088      0.110515      6.632257
  H      -6.117489      1.609457      7.555915
  H      -3.948885     -0.328300      6.587937
  H      -4.348867      0.089634      8.276461
  C      -1.557765      1.514380      3.249428
  C      -1.686097      0.176889      2.477305
  C      -2.983834      0.030495      1.734002
  N      -3.091997      0.765817      0.633570
  C      -4.240928      0.672470     -0.081690
  N      -5.268669     -0.122634      0.149501
  C      -5.180287     -0.900585      1.268466
  C      -6.249655     -1.778425      1.578255
  C      -6.202621     -2.556317      2.715585
  C      -5.090309     -2.486619      3.587545
  C      -4.032931     -1.645512      3.306349
  C      -4.044127     -0.839441      2.139711
  C      -3.190567      5.621392      5.910395
  C      -3.919356      5.820939      4.582327
  C      -3.753076      4.581094      3.682522
  N      -4.904074      3.787306      3.474835
  C      -5.242283      3.409187      2.196519
  N      -4.574865      3.677049      1.108755
  C      -3.311323      4.252634      1.272186
  C      -2.488575      4.391390      0.140937
  C      -1.212324      4.935848      0.250510
  C      -0.736466      5.363401      1.497132
  C      -1.543451      5.239851      2.627303
  C      -2.828777      4.684433      2.537254
  C      -6.863589      1.814847      4.863420
  C      -7.048457      0.631563      3.886196
  C      -8.358116      0.686146      3.168482
  N      -8.437437      1.549749      2.158562
  C      -9.619787      1.639689      1.498755
  N     -10.729862      0.965672      1.734290
  C     -10.680223      0.079669      2.774488
  C     -11.837774     -0.673790      3.092230
  C     -11.817125     -1.567306      4.142873
  C     -10.644204     -1.744841      4.914021
  C      -9.501544     -1.027313      4.623054
  C      -9.490225     -0.101077      3.549145
  H      -1.899153      2.326263      2.594512
  H      -0.479798      1.681469      3.440250
  H      -1.495411     -0.671589      3.146791
  H      -0.890584      0.179155      1.716856
  H      -4.307036      1.327481     -0.954565
  H      -7.102338     -1.802922      0.898280
  H      -7.032420     -3.224361      2.953249
  H      -5.070017     -3.104585      4.486952
  H      -3.178656     -1.609103      3.982698
  H      -3.594799      6.286338      6.697335
  H      -2.112209      5.862915      5.811298
  H      -4.996997      5.941206      4.775473
  H      -3.562517      6.724827      4.066387
  H      -6.180007      2.847651      2.099046
  H      -2.879178      4.051094     -0.819609
  H      -0.583120      5.030481     -0.636349
  H       0.260980      5.798223      1.583595
  H      -1.172662      5.572800      3.599581
  H      -7.667337      1.795687      5.623360
  H      -6.960515      2.755480      4.306322
  H      -6.245013      0.697144      3.142194
  H      -6.920344     -0.313817      4.427622
  H      -9.642531      2.356964      0.671998
  H     -12.731121     -0.518847      2.485560
  H     -12.712082     -2.143304      4.385481
  H     -10.646861     -2.453910      5.743443
  H      -8.603131     -1.169541      5.224436
86
Coordinates from ORCA-job orca E -6030.493915877655
  N      -2.278472      1.576872      4.528635
  Mo     -3.844790      2.755801      5.021224
  N      -5.550833      1.753600      5.518746
  C      -5.631340      0.990114      6.780482
  C      -4.269989      0.490239      7.255753
  N      -3.254659      1.558637      7.164168
  C      -1.878511      1.078125      6.939172
  C      -1.708056      0.611752      5.496538
  C      -3.374739      2.613258      8.193806
  C      -2.859521      3.950073      7.661788
  N      -3.358023      4.214015      6.302806
  H      -0.628088      0.484636      5.300075
  H      -2.162353     -0.389908      5.371909
  H      -1.204977      1.925934      7.124674
  H      -1.617471      0.270530      7.648865
  H      -3.189355      4.750145      8.349795
  H      -1.750227      3.973033      7.673259
  H      -4.443163      2.710746      8.429743
  H      -2.844330      2.324227      9.120101
  H      -6.283124      0.107233      6.645753
  H      -6.111110      1.607402      7.567820
  H      -3.939126     -0.325643      6.597888
  H      -4.336555      0.094195      8.286548
  C      -1.561464      1.511392      3.250335
  C      -1.694003      0.173615      2.478597
  C      -2.990221      0.031452      1.731174
  N      -3.094057      0.770677      0.632956
  C      -4.240580      0.680854     -0.086679
  N      -5.269633     -0.114332      0.137813
  C      -5.185276     -0.897328      1.253496
  C      -6.255369     -1.777452      1.554459
  C      -6.212678     -2.560868      2.688103
  C      -5.103720     -2.495115      3.564652
  C      -4.045687     -1.651896      3.292068
  C      -4.052625     -0.839595      2.129688
  C      -3.193435      5.623957      5.904725
  C      -3.928885      5.818077      4.579806
  C      -3.756139      4.577471      3.682302
  N      -4.903752      3.779345      3.473077
  C      -5.237281      3.396675      2.194940
  N      -4.569604      3.666970      1.107928
  C      -3.308975      4.248433      1.272863
  C      -2.485214      4.389640      0.142689
  C      -1.211103      4.938795      0.253742
  C      -0.738517      5.368503      1.500845
  C      -1.546670      5.242885      2.629993
  C      -2.830114      4.683413      2.538445
  C      -6.863247      1.812069      4.877695
  C      -7.047841      0.625980      3.904159
  C      -8.353014      0.681746      3.179194
  N      -8.422554      1.538361      2.162801
  C      -9.599987      1.627205      1.494342
  N     -10.712972      0.956271      1.725388
  C     -10.673010      0.077214      2.771955
  C     -11.833209     -0.674430      3.084163
  C     -11.821393     -1.562109      4.139942
  C     -10.655505     -1.734498      4.922744
  C      -9.510483     -1.018655      4.637369
  C      -9.489722     -0.099480      3.557639
  H      -1.902637      2.323708      2.595905
  H      -0.482843      1.676876      3.438610
  H      -1.508174     -0.675383      3.148826
  H      -0.896629      0.172207      1.720180
  H      -4.303566      1.339898     -0.956740
  H      -7.105373     -1.798550      0.871043
  H      -7.043797     -3.229682      2.919645
  H      -5.086821     -3.117438      4.461119
  H      -3.194274     -1.618742      3.972113
  H      -3.595556      6.290441      6.691667
  H      -2.116122      5.867363      5.800615
  H      -5.006347      5.933009      4.776461
  H      -3.578020      6.722801      4.060952
  H      -6.172731      2.830919      2.096382
  H      -2.873178      4.047195     -0.818157
  H      -0.580967      5.035192     -0.632268
  H       0.257346      5.806661      1.588656
  H      -1.178013      5.577591      3.602524
  H      -7.665825      1.795365      5.638949
  H      -6.960681      2.750829      4.317607
  H      -6.240762      0.686372      3.163822
  H      -6.925582     -0.317827      4.449498
  H      -9.614594      2.338691      0.662485
  H     -12.721108     -0.523724      2.468486
  H     -12.717652     -2.137974      4.377232
  H     -10.665189     -2.438916      5.756091
  H      -8.617042     -1.157779      5.246739
86
Coordinates from ORCA-job orca E -6030.493932636035
  N      -2.272015      1.578418      4.525982
  Mo     -3.841867      2.753933      5.014368
  N      -5.548271      1.748306      5.506534
  C      -5.628880      0.978504      6.764847
  C      -4.267040      0.482162      7.242856
  N      -3.255333      1.554552      7.158676
  C      -1.876033      1.080945      6.937898
  C      -1.698744      0.616362      5.495537
  C      -3.384246      2.606585      8.189578
  C      -2.871968      3.946537      7.662466
  N      -3.363631      4.210677      6.300838
  H      -0.617548      0.495191      5.301946
  H      -2.146887     -0.387756      5.369551
  H      -1.207441      1.932011      7.126252
  H      -1.612933      0.273962      7.647550
  H      -3.209748      4.743793      8.349985
  H      -1.762875      3.975085      7.680792
  H      -4.454111      2.699266      8.420783
  H      -2.856988      2.318121      9.117816
  H      -6.276023      0.093001      6.624432
  H      -6.114319      1.590176      7.553124
  H      -3.930588     -0.330006      6.583293
  H      -4.336127      0.081947      8.271923
  C      -1.557374      1.509168      3.246356
  C      -1.693878      0.170175      2.476992
  C      -2.991280      0.028275      1.731179
  N      -3.097258      0.767432      0.633266
  C      -4.244645      0.676637     -0.084972
  N      -5.271893     -0.120776      0.139647
  C      -5.185321     -0.903960      1.255015
  C      -6.253119     -1.786876      1.555900
  C      -6.208168     -2.570671      2.689221
  C      -5.099139     -2.502589      3.565389
  C      -4.043005     -1.657059      3.292499
  C      -4.052270     -0.844160      2.130596
  C      -3.202056      5.622117      5.906512
  C      -3.935783      5.814999      4.580699
  C      -3.754842      4.576425      3.681724
  N      -4.898263      3.774298      3.466069
  C      -5.225897      3.394435      2.185983
  N      -4.556456      3.672604      1.101847
  C      -3.298676      4.258174      1.272834
  C      -2.472020      4.406998      0.145698
  C      -1.199911      4.959662      0.263004
  C      -0.732328      5.385228      1.513317
  C      -1.543496      5.252188      2.639579
  C      -2.824942      4.689506      2.541665
  C      -6.860830      1.808823      4.865862
  C      -7.048226      0.621612      3.893730
  C      -8.355222      0.676278      3.171811
  N      -8.424005      1.522010      2.146295
  C      -9.603176      1.608678      1.480434
  N     -10.717950      0.944179      1.721365
  C     -10.678864      0.077052      2.777795
  C     -11.841237     -0.666318      3.101501
  C     -11.830800     -1.540558      4.168469
  C     -10.664232     -1.707020      4.951572
  C      -9.516994     -0.999338      4.654881
  C      -9.494587     -0.094642      3.563064
  H      -1.898094      2.320885      2.591047
  H      -0.478173      1.673244      3.432419
  H      -1.508782     -0.678319      3.148002
  H      -0.897598      0.166119      1.717411
  H      -4.309375      1.336118     -0.954570
  H      -7.103254     -1.809632      0.872714
  H      -7.037480     -3.241766      2.920458
  H      -5.080389     -3.125213      4.461607
  H      -3.191310     -1.622692      3.972007
  H      -3.608233      6.285439      6.694233
  H      -2.125512      5.869622      5.805260
  H      -5.013913      5.925787      4.775461
  H      -3.586891      6.721480      4.063655
  H      -6.158603      2.825116      2.082499
  H      -2.855879      4.067420     -0.817789
  H      -0.567470      5.061964     -0.620708
  H       0.261932      5.826012      1.606038
  H      -1.178710      5.583949      3.614611
  H      -7.663077      1.794447      5.627573
  H      -6.957201      2.747062      4.304799
  H      -6.242846      0.680741      3.151381
  H      -6.925482     -0.321346      4.440259
  H      -9.617983      2.312110      0.641775
  H     -12.729840     -0.519927      2.485793
  H     -12.728681     -2.110152      4.414751
  H     -10.675193     -2.400210      5.794274
  H      -8.623099     -1.133655      5.264613
86
Coordinates from ORCA-job orca E -6030.493945690667
  N      -2.261986      1.582633      4.527634
  Mo     -3.840347      2.747936      5.009729
  N      -5.545516      1.734892      5.495114
  C      -5.623915      0.954318      6.746793
  C      -4.260295      0.466394      7.227889
  N      -3.257058      1.547066      7.155770
  C      -1.872446      1.086819      6.941200
  C      -1.683021      0.625964      5.499081
  C      -3.401912      2.595583      8.187803
  C      -2.897043      3.941202      7.667456
  N      -3.378067      4.203759      6.301557
  H      -0.599578      0.517076      5.310538
  H      -2.118919     -0.383121      5.369592
  H      -1.213176      1.944059      7.134328
  H      -1.604575      0.281112      7.650551
  H      -3.248578      4.734104      8.353177
  H      -1.788477      3.980224      7.696469
  H      -4.474021      2.678749      8.411960
  H      -2.878755      2.309897      9.119204
  H      -6.262103      0.063613      6.597408
  H      -6.118862      1.555685      7.537099
  H      -3.913232     -0.338389      6.564871
  H      -4.332174      0.058516      8.253809
  C      -1.548948      1.511822      3.246851
  C      -1.686406      0.172116      2.478890
  C      -2.982237      0.030986      1.729658
  N      -3.081873      0.764659      0.627639
  C      -4.224420      0.669270     -0.097820
  N      -5.251366     -0.129516      0.122799
  C      -5.171835     -0.906483      1.243037
  C      -6.240673     -1.789149      1.540811
  C      -6.204252     -2.564944      2.679933
  C      -5.102785     -2.489021      3.564938
  C      -4.045158     -1.644361      3.294612
  C      -4.045672     -0.839633      2.127052
  C      -3.213448      5.614761      5.907092
  C      -3.944393      5.806947      4.579580
  C      -3.755093      4.569899      3.679409
  N      -4.894944      3.764224      3.458530
  C      -5.220354      3.388994      2.176974
  N      -4.548901      3.671304      1.095072
  C      -3.292804      4.258671      1.270743
  C      -2.464070      4.412091      0.145726
  C      -1.193790      4.968210      0.266813
  C      -0.730131      5.392775      1.518815
  C      -1.543198      5.254807      2.643212
  C      -2.822598      4.688158      2.541810
  C      -6.859265      1.799527      4.858547
  C      -7.049893      0.616231      3.881947
  C      -8.359909      0.672807      3.166037
  N      -8.429512      1.508030      2.131901
  C      -9.612399      1.594284      1.472196
  N     -10.729104      0.937629      1.726038
  C     -10.688959      0.082337      2.792024
  C     -11.853211     -0.651475      3.130537
  C     -11.841711     -1.512280      4.208463
  C     -10.672254     -1.674160      4.988228
  C      -9.522987     -0.976200      4.676759
  C      -9.501619     -0.086011      3.573142
  H      -1.889927      2.323013      2.590839
  H      -0.469634      1.675916      3.432022
  H      -1.504093     -0.676231      3.150751
  H      -0.888572      0.165945      1.720910
  H      -4.284165      1.325002     -0.970541
  H      -7.085172     -1.817359      0.850886
  H      -7.034638     -3.235611      2.908596
  H      -5.090848     -3.104904      4.465907
  H      -3.199382     -1.604053      3.981194
  H      -3.619635      6.279131      6.693966
  H      -2.136467      5.860613      5.807312
  H      -5.023347      5.913198      4.771931
  H      -3.597417      6.715338      4.064565
  H      -6.149529      2.814711      2.070209
  H      -2.844906      4.073688     -0.819387
  H      -0.559977      5.074403     -0.615468
  H       0.262465      5.836648      1.614511
  H      -1.181273      5.585992      3.619534
  H      -7.659832      1.783609      5.622156
  H      -6.956153      2.739722      4.300828
  H      -6.248005      0.679791      3.136438
  H      -6.924455     -0.329021      4.423816
  H      -9.629089      2.290094      0.627211
  H     -12.744228     -0.508386      2.517534
  H     -12.740926     -2.074582      4.466393
  H     -10.682592     -2.356019      5.840137
  H      -8.626866     -1.106685      5.284120
86
Coordinates from ORCA-job orca E -6030.493955681505
  N      -2.255087      1.586165      4.524232
  Mo     -3.841507      2.741560      5.003144
  N      -5.544494      1.721532      5.481277
  C      -5.621727      0.932626      6.727565
  C      -4.256352      0.451411      7.210563
  N      -3.260276      1.539484      7.147647
  C      -1.871313      1.089623      6.938746
  C      -1.671385      0.633170      5.496520
  C      -3.417790      2.583966      8.182034
  C      -2.919217      3.934570      7.668258
  N      -3.392253      4.197186      6.299408
  H      -0.586151      0.534978      5.312178
  H      -2.096758     -0.380068      5.362845
  H      -1.219409      1.951545      7.136278
  H      -1.600721      0.284855      7.648123
  H      -3.281740      4.723245      8.353079
  H      -1.811195      3.981990      7.705508
  H      -4.491611      2.659265      8.400729
  H      -2.897734      2.298926      9.115359
  H      -6.253011      0.038121      6.570781
  H      -6.124008      1.525626      7.519570
  H      -3.900945     -0.346776      6.544085
  H      -4.328942      0.037144      8.233844
  C      -1.542153      1.516024      3.243126
  C      -1.675424      0.174347      2.478364
  C      -2.971202      0.027903      1.730512
  N      -3.076932      0.763712      0.630499
  C      -4.221490      0.665411     -0.091558
  N      -5.244519     -0.137911      0.130673
  C      -5.158749     -0.916708      1.249282
  C      -6.223318     -1.803998      1.548845
  C      -6.179986     -2.582265      2.686055
  C      -5.075804     -2.504158      3.567493
  C      -4.022646     -1.654422      3.295700
  C      -4.030003     -0.847610      2.129614
  C      -3.228498      5.609626      5.908038
  C      -3.956510      5.803938      4.579439
  C      -3.759599      4.569966      3.677020
  N      -4.894957      3.759405      3.451554
  C      -5.214306      3.383188      2.168656
  N      -4.540939      3.670016      1.089201
  C      -3.287725      4.262444      1.269889
  C      -2.455483      4.419507      0.148065
  C      -1.187747      4.980260      0.273883
  C      -0.730078      5.405868      1.527777
  C      -1.546659      5.264300      2.649111
  C      -2.823729      4.693257      2.542821
  C      -6.858271      1.789048      4.845774
  C      -7.051640      0.609922      3.864629
  C      -8.364510      0.670334      3.154790
  N      -8.433119      1.496385      2.113229
  C      -9.619799      1.587313      1.460933
  N     -10.741090      0.944196      1.728977
  C     -10.701933      0.099154      2.803223
  C     -11.871249     -0.618594      3.158305
  C     -11.860518     -1.468307      4.245016
  C     -10.686450     -1.635475      5.016786
  C      -9.532159     -0.953287      4.689123
  C      -9.510473     -0.073837      3.576876
  H      -1.886326      2.325043      2.586123
  H      -0.463353      1.684077      3.427617
  H      -1.491014     -0.672030      3.152171
  H      -0.877820      0.168204      1.720141
  H      -4.286846      1.323232     -0.962339
  H      -7.070066     -1.833952      0.861744
  H      -7.006779     -3.256868      2.915963
  H      -5.058457     -3.121870      4.467125
  H      -3.174615     -1.612167      3.979485
  H      -3.637725      6.271433      6.695300
  H      -2.151678      5.857636      5.811506
  H      -5.036425      5.906677      4.768216
  H      -3.610050      6.714340      4.067587
  H      -6.141990      2.807310      2.058129
  H      -2.831507      4.079896     -0.818529
  H      -0.551163      5.088968     -0.606089
  H       0.260516      5.853315      1.627401
  H      -1.189219      5.595852      3.626915
  H      -7.658650      1.771410      5.609734
  H      -6.953900      2.731319      4.291265
  H      -6.252941      0.676904      3.116281
  H      -6.924498     -0.337936      4.401603
  H      -9.635612      2.274498      0.608929
  H     -12.765592     -0.471848      2.551021
  H     -12.764015     -2.017426      4.516217
  H     -10.697300     -2.308581      5.875599
  H      -8.632574     -1.087172      5.290789
86
Coordinates from ORCA-job orca E -6030.493960838664
  N      -2.253988      1.584774      4.524805
  Mo     -3.843326      2.737320      5.002123
  N      -5.545411      1.715916      5.479876
  C      -5.622906      0.927165      6.726055
  C      -4.257424      0.447252      7.209812
  N      -3.262427      1.536275      7.147541
  C      -1.873104      1.087438      6.939698
  C      -1.671081      0.631677      5.497533
  C      -3.421501      2.581018      8.181379
  C      -2.924104      3.932002      7.667599
  N      -3.396648      4.193840      6.298495
  H      -0.585460      0.534808      5.314725
  H      -2.095234     -0.381896      5.362313
  H      -1.221803      1.949727      7.137756
  H      -1.602767      0.282857      7.649364
  H      -3.288154      4.720432      8.351873
  H      -1.816159      3.980611      7.705502
  H      -4.495487      2.655317      8.399572
  H      -2.901546      2.296852      9.115038
  H      -6.253441      0.032202      6.568856
  H      -6.126257      1.519767      7.517682
  H      -3.900740     -0.350133      6.543041
  H      -4.329859      0.032523      8.232910
  C      -1.536574      1.518415      3.246071
  C      -1.664876      0.177877      2.478729
  C      -2.958848      0.030784      1.728028
  N      -3.062151      0.766568      0.627696
  C      -4.205553      0.668809     -0.096293
  N      -5.229577     -0.133614      0.124580
  C      -5.146211     -0.912183      1.243520
  C      -6.211934     -1.798576      1.541637
  C      -6.170930     -2.576604      2.679100
  C      -5.068120     -2.498948      3.562358
  C      -4.013944     -1.650096      3.292013
  C      -4.018845     -0.843810      2.125577
  C      -3.234976      5.606050      5.906109
  C      -3.964137      5.798059      4.577843
  C      -3.763920      4.564906      3.675186
  N      -4.897322      3.751536      3.448890
  C      -5.214374      3.373999      2.165608
  N      -4.540366      3.661195      1.086742
  C      -3.288940      4.257117      1.268375
  C      -2.455883      4.415550      0.147311
  C      -1.190137      4.980413      0.273843
  C      -0.735291      5.408997      1.527836
  C      -1.552611      5.265944      2.648338
  C      -2.827693      4.690313      2.541402
  C      -6.858962      1.782649      4.843428
  C      -7.052570      0.603128      3.862569
  C      -8.365698      0.664900      3.153285
  N      -8.432320      1.486158      2.107771
  C      -9.620354      1.580700      1.458316
  N     -10.745128      0.946945      1.733630
  C     -10.707759      0.106200      2.811356
  C     -11.880560     -0.602033      3.173865
  C     -11.871051     -1.448296      4.263247
  C     -10.694787     -1.621582      5.030265
  C      -9.537287     -0.948139      4.695831
  C      -9.514539     -0.071778      3.581092
  H      -1.880312      2.328068      2.589653
  H      -0.458662      1.688053      3.434380
  H      -1.480435     -0.669047      3.151878
  H      -0.865391      0.174504      1.722526
  H      -4.269095      1.326271     -0.967480
  H      -7.057652     -1.828179      0.853254
  H      -6.998348     -3.250780      2.907957
  H      -5.052556     -3.116615      4.462057
  H      -3.166764     -1.608286      3.976916
  H      -3.644508      6.268175      6.692917
  H      -2.158521      5.854989      5.808061
  H      -5.044422      5.896352      4.767051
  H      -3.621616      6.710000      4.066073
  H      -6.140934      2.796548      2.054217
  H      -2.829899      4.073818     -0.819313
  H      -0.552948      5.090138     -0.605561
  H       0.253640      5.859964      1.628100
  H      -1.197372      5.599710      3.626181
  H      -7.659761      1.765526      5.606855
  H      -6.953763      2.724758      4.288440
  H      -6.253699      0.668645      3.114263
  H      -6.926564     -0.344851      4.399822
  H      -9.634170      2.262862      0.602205
  H     -12.776356     -0.451195      2.569731
  H     -12.777326     -1.989997      4.540024
  H     -10.706454     -2.292577      5.890722
  H      -8.635952     -1.086789      5.293768
86
Coordinates from ORCA-job orca E -6030.493962986036
  N      -2.253422      1.584829      4.524689
  Mo     -3.845087      2.734997      5.000989
  N      -5.546693      1.712665      5.477873
  C      -5.624105      0.921598      6.722377
  C      -4.258284      0.443073      7.206223
  N      -3.265011      1.533725      7.146346
  C      -1.874855      1.087347      6.939935
  C      -1.669962      0.632624      5.497925
  C      -3.426909      2.577649      8.180418
  C      -2.930426      3.929495      7.668197
  N      -3.400859      4.191326      6.298507
  H      -0.583812      0.538454      5.316720
  H      -2.091520     -0.381796      5.361352
  H      -1.225115      1.950618      7.138929
  H      -1.604110      0.283021      7.649735
  H      -3.296992      4.717122      8.352069
  H      -1.822624      3.979574      7.708069
  H      -4.501230      2.650448      8.397410
  H      -2.907640      2.293732      9.114562
  H      -6.253109      0.025916      6.563016
  H      -6.129210      1.511879      7.514634
  H      -3.899808     -0.352287      6.537963
  H      -4.330494      0.026255      8.228487
  C      -1.533951      1.519987      3.247066
  C      -1.659315      0.179654      2.478919
  C      -2.952302      0.031536      1.726737
  N      -3.053338      0.765410      0.624863
  C      -4.194945      0.665888     -0.101656
  N      -5.219268     -0.136377      0.118353
  C      -5.138238     -0.912893      1.238859
  C      -6.204499     -1.798895      1.536105
  C      -6.166128     -2.574730      2.675135
  C      -5.065283     -2.495389      3.560735
  C      -4.010428     -1.647162      3.291129
  C      -4.012886     -0.842744      2.123362
  C      -3.238427      5.603460      5.906390
  C      -3.967455      5.796330      4.578188
  C      -3.765960      4.563910      3.674995
  N      -4.898837      3.749701      3.448137
  C      -5.214796      3.372113      2.164480
  N      -4.540141      3.659222      1.086116
  C      -3.289125      4.255837      1.268456
  C      -2.455287      4.414261      0.147936
  C      -1.190175      4.980327      0.275062
  C      -0.736812      5.410190      1.529206
  C      -1.554896      5.267017      2.649071
  C      -2.829336      4.689921      2.541581
  C      -6.860064      1.779277      4.840916
  C      -7.052392      0.601564      3.857486
  C      -8.366345      0.663186      3.149891
  N      -8.433367      1.479779      2.100785
  C      -9.623277      1.575284      1.454750
  N     -10.749641      0.947685      1.737275
  C     -10.711507      0.110946      2.818156
  C     -11.885383     -0.591882      3.187548
  C     -11.874290     -1.435205      4.279198
  C     -10.695612     -1.610500      5.041960
  C      -9.537226     -0.941795      4.701205
  C      -9.516077     -0.068588      3.583946
  H      -1.877799      2.329556      2.590609
  H      -0.456554      1.690946      3.437211
  H      -1.474323     -0.667144      3.152037
  H      -0.858946      0.177620      1.723639
  H      -4.256732      1.321711     -0.974216
  H      -7.048729     -1.829782      0.845962
  H      -6.993977     -3.248614      2.903446
  H      -5.051617     -3.111605      4.461462
  H      -3.164527     -1.604334      3.977501
  H      -3.647692      6.265709      6.693195
  H      -2.161819      5.851599      5.808246
  H      -5.047980      5.893193      4.766951
  H      -3.625827      6.709111      4.067347
  H      -6.141439      2.794958      2.052202
  H      -2.828369      4.071697     -0.818754
  H      -0.552385      5.090061     -0.603899
  H       0.251536      5.862317      1.630004
  H      -1.200874      5.601770      3.626999
  H      -7.661149      1.760150      5.603925
  H      -6.955050      2.722433      4.287689
  H      -6.254103      0.669435      3.108858
  H      -6.925036     -0.347597      4.392648
  H      -9.637210      2.252755      0.594929
  H     -12.782974     -0.439942      2.586367
  H     -12.781207     -1.973237      4.560854
  H     -10.706013     -2.279623      5.903890
  H      -8.633817     -1.082368      5.295526
86
Coordinates from ORCA-job orca E -6030.493964335798
  N      -2.252358      1.585092      4.524341
  Mo     -3.845953      2.733082      4.999663
  N      -5.546942      1.709356      5.475725
  C      -5.624113      0.917051      6.719461
  C      -4.257926      0.440013      7.203771
  N      -3.266084      1.532011      7.145286
  C      -1.875105      1.087769      6.939885
  C      -1.668221      0.633620      5.497982
  C      -3.430281      2.575410      8.179479
  C      -2.935050      3.928063      7.668089
  N      -3.404369      4.189554      6.297961
  H      -0.581728      0.541340      5.317869
  H      -2.087945     -0.381465      5.360754
  H      -1.226803      1.951947      7.139567
  H      -1.603679      0.283682      7.649730
  H      -3.303553      4.714955      8.351786
  H      -1.827370      3.979735      7.709236
  H      -4.504846      2.646749      8.395699
  H      -2.911349      2.292013      9.113991
  H      -6.251733      0.020602      6.558912
  H      -6.130648      1.505881      7.511889
  H      -3.897986     -0.354273      6.535016
  H      -4.330111      0.022233      8.225651
  C      -1.532058      1.521129      3.247170
  C      -1.655771      0.180864      2.478540
  C      -2.947990      0.031863      1.725166
  N      -3.048519      0.765586      0.623144
  C      -4.189481      0.665484     -0.104261
  N      -5.213651     -0.137208      0.114978
  C      -5.133154     -0.913528      1.235641
  C      -6.199144     -1.800117      1.532044
  C      -6.161182     -2.576024      2.671038
  C      -5.061083     -2.496096      3.557497
  C      -4.006541     -1.647206      3.288798
  C      -4.008501     -0.842789      2.121021
  C      -3.243263      5.601934      5.906240
  C      -3.972153      5.794071      4.577817
  C      -3.768157      4.562273      3.674295
  N      -4.899912      3.746851      3.445931
  C      -5.213685      3.369279      2.161764
  N      -4.537876      3.657133      1.084333
  C      -3.287852      4.255250      1.268326
  C      -2.452779      4.414924      0.148889
  C      -1.188590      4.982702      0.277759
  C      -0.737492      5.413070      1.532544
  C      -1.556842      5.268653      2.651327
  C      -2.830344      4.689773      2.542099
  C      -6.860206      1.775656      4.838502
  C      -7.052216      0.598400      3.854429
  C      -8.366641      0.660307      3.147805
  N      -8.432911      1.472583      2.095345
  C      -9.623696      1.569070      1.450946
  N     -10.751655      0.946708      1.738481
  C     -10.714216      0.114267      2.822736
  C     -11.889809     -0.582837      3.197436
  C     -11.879339     -1.421852      4.292421
  C     -10.699620     -1.598400      5.053261
  C      -9.539605     -0.935114      4.707409
  C      -9.517848     -0.066299      3.586769
  H      -1.876200      2.330518      2.590592
  H      -0.454967      1.693062      3.438091
  H      -1.470559     -0.665948      3.151604
  H      -0.854820      0.179720      1.723884
  H      -4.250705      1.320976     -0.977108
  H      -7.042808     -1.831494      0.841234
  H      -6.988726     -3.250501      2.898663
  H      -5.047749     -3.112378      4.458186
  H      -3.161028     -1.604122      3.975639
  H      -3.653442      6.263668      6.693016
  H      -2.166882      5.851148      5.808341
  H      -5.052925      5.888699      4.766343
  H      -3.632207      6.707801      4.067571
  H      -6.139205      2.790579      2.048173
  H      -2.824139      4.071967     -0.818322
  H      -0.549775      5.093398     -0.600335
  H       0.250105      5.866545      1.634645
  H      -1.204672      5.603884      3.629762
  H      -7.661376      1.755871      5.601416
  H      -6.955387      2.719102      4.285789
  H      -6.254196      0.666676      3.105606
  H      -6.924657     -0.351000      4.389168
  H      -9.636951      2.242740      0.588127
  H     -12.788160     -0.430097      2.597600
  H     -12.787577     -1.955515      4.578167
  H     -10.710537     -2.264122      5.917815
  H      -8.635411     -1.076591      5.300345
86
Coordinates from ORCA-job orca E -6030.493965564742
  N      -2.250815      1.585123      4.523665
  Mo     -3.847313      2.729854      4.997733
  N      -5.547314      1.703962      5.472347
  C      -5.624256      0.910120      6.715151
  C      -4.257555      0.435185      7.200211
  N      -3.267722      1.529076      7.143485
  C      -1.875581      1.087761      6.939543
  C      -1.666006      0.634443      5.497770
  C      -3.435063      2.571567      8.178071
  C      -2.941725      3.925440      7.667917
  N      -3.409792      4.186525      6.297304
  H      -0.579077      0.544384      5.319209
  H      -2.083620     -0.381373      5.359699
  H      -1.229268      1.953153      7.140317
  H      -1.603281      0.283926      7.649370
  H      -3.312743      4.711199      8.351570
  H      -1.834217      3.979316      7.710596
  H      -4.509938      2.640795      8.393335
  H      -2.916499      2.288748      9.112984
  H      -6.249932      0.012594      6.553022
  H      -6.132795      1.497047      7.507698
  H      -3.895675     -0.357777      6.530924
  H      -4.329652      0.016293      8.221644
  C      -1.528948      1.523065      3.247374
  C      -1.649830      0.183174      2.477432
  C      -2.940816      0.032721      1.722219
  N      -3.040519      0.765938      0.619768
  C      -4.180305      0.664475     -0.109198
  N      -5.204169     -0.138975      0.108909
  C      -5.124471     -0.914812      1.229940
  C      -6.189832     -1.802583      1.525021
  C      -6.152388     -2.578525      2.664004
  C      -5.053521     -2.497394      3.551856
  C      -3.999673     -1.647218      3.284587
  C      -4.001024     -0.842778      2.116801
  C      -3.251547      5.599514      5.906653
  C      -3.979422      5.790678      4.577456
  C      -3.771541      4.559827      3.673432
  N      -4.901406      3.742290      3.442945
  C      -5.211732      3.364453      2.158046
  N      -4.534554      3.653964      1.081938
  C      -3.286231      4.254852      1.268254
  C      -2.449576      4.416868      0.150344
  C      -1.186898      4.987502      0.281760
  C      -0.739092      5.418412      1.537525
  C      -1.560101      5.271703      2.654798
  C      -2.832089      4.689931      2.543029
  C      -6.860395      1.769629      4.834646
  C      -7.052216      0.592429      3.850441
  C      -8.367092      0.654880      3.144811
  N      -8.431385      1.459292      2.086306
  C      -9.623154      1.557136      1.443747
  N     -10.753807      0.943371      1.738870
  C     -10.718330      0.119027      2.829419
  C     -11.896909     -0.568474      3.212337
  C     -11.888348     -1.399203      4.313680
  C     -10.707688     -1.576690      5.072807
  C      -9.544833     -0.922596      4.718981
  C      -9.521105     -0.062404      3.591824
  H      -1.873424      2.332340      2.590782
  H      -0.452387      1.696541      3.439762
  H      -1.464058     -0.663854      3.150101
  H      -0.848022      0.183859      1.723694
  H      -4.240743      1.319387     -0.982536
  H      -7.032546     -1.834955      0.833103
  H      -6.979303     -3.254150      2.890483
  H      -5.040640     -3.113717      4.452528
  H      -3.154907     -1.603360      3.972297
  H      -3.664340      6.259775      6.693332
  H      -2.175676      5.851465      5.810301
  H      -5.060585      5.882700      4.764948
  H      -3.641097      6.705594      4.068265
  H      -6.135512      2.783343      2.042503
  H      -2.818429      4.073423     -0.817644
  H      -0.546706      5.100027     -0.595095
  H       0.247304      5.874072      1.641504
  H      -1.210595      5.607489      3.633999
  H      -7.661651      1.749408      5.597497
  H      -6.955805      2.713234      4.282231
  H      -6.254385      0.660235      3.101458
  H      -6.925117     -0.356929      4.385471
  H      -9.634677      2.224047      0.575671
  H     -12.795940     -0.415225      2.613661
  H     -12.798820     -1.925621      4.605731
  H     -10.720159     -2.235780      5.942404
  H      -8.639886     -1.064828      5.310620
86
Coordinates from ORCA-job orca E -6030.493967811254
  N      -2.247764      1.584794      4.523021
  Mo     -3.849432      2.723564      4.994737
  N      -5.547490      1.693418      5.466746
  C      -5.623959      0.897985      6.708607
  C      -4.256477      0.426760      7.195232
  N      -3.270008      1.523776      7.140856
  C      -1.876013      1.087076      6.939345
  C      -1.662200      0.635132      5.497747
  C      -3.442439      2.564971      8.175932
  C      -2.952625      3.920785      7.667349
  N      -3.419344      4.180992      6.296122
  H      -0.574648      0.548199      5.321571
  H      -2.076848     -0.381691      5.358366
  H      -1.232895      1.954411      7.141927
  H      -1.602404      0.283638      7.649140
  H      -3.327311      4.704842      8.350955
  H      -1.845379      3.978208      7.711930
  H      -4.517814      2.630630      8.389721
  H      -2.924337      2.283271      9.111442
  H      -6.246550     -0.001349      6.544633
  H      -6.135595      1.482508      7.500916
  H      -3.891334     -0.364477      6.525680
  H      -4.328587      0.006733      8.216190
  C      -1.522499      1.526836      3.248618
  C      -1.637569      0.187827      2.475975
  C      -2.925985      0.034803      1.716976
  N      -3.023651      0.766965      0.613611
  C      -4.161295      0.663414     -0.118299
  N      -5.184870     -0.141027      0.097726
  C      -5.107101     -0.915950      1.219500
  C      -6.171649     -1.805532      1.512070
  C      -6.135430     -2.581671      2.650946
  C      -5.038848     -2.498758      3.541424
  C      -3.986069     -1.646440      3.276936
  C      -3.985987     -0.841912      2.109184
  C      -3.265829      5.594851      5.906780
  C      -3.992284      5.784170      4.576489
  C      -3.777792      4.555033      3.671640
  N      -4.904135      3.733536      3.437991
  C      -5.209015      3.354711      2.152113
  N      -4.530180      3.647338      1.077914
  C      -3.284949      4.253486      1.267636
  C      -2.446225      4.419789      0.151946
  C      -1.186328      4.995781      0.287005
  C      -0.743634      5.427817      1.544168
  C      -1.566807      5.276914      2.659288
  C      -2.836017      4.689719      2.543903
  C      -6.860592      1.758362      4.828979
  C      -7.053907      0.580228      3.846001
  C      -8.369266      0.644899      3.141575
  N      -8.429107      1.436137      2.073053
  C      -9.621964      1.537046      1.432731
  N     -10.757550      0.938329      1.739431
  C     -10.726585      0.127877      2.840557
  C     -11.910715     -0.542510      3.236406
  C     -11.906657     -1.358815      4.348573
  C     -10.725102     -1.538546      5.105752
  C      -9.556938     -0.900984      4.739340
  C      -9.528639     -0.055643      3.601220
  H      -1.867444      2.336101      2.592213
  H      -0.446975      1.703139      3.444108
  H      -1.451151     -0.659738      3.147840
  H      -0.833818      0.192104      1.724338
  H      -4.220032      1.317248     -0.992562
  H      -7.012558     -1.839384      0.818041
  H      -6.961338     -3.259291      2.875074
  H      -5.026984     -3.115309      4.441952
  H      -3.142867     -1.601291      3.966476
  H      -3.682649      6.252926      6.693208
  H      -2.190825      5.851299      5.812699
  H      -5.074058      5.871605      4.762541
  H      -3.656921      6.701071      4.068882
  H      -6.129786      2.769385      2.033798
  H      -2.811139      4.075341     -0.817172
  H      -0.544327      5.111670     -0.588086
  H       0.240556      5.887606      1.650843
  H      -1.221349      5.613747      3.639563
  H      -7.661603      1.739123      5.592189
  H      -6.955882      2.701629      4.275959
  H      -6.256346      0.645317      3.096629
  H      -6.929042     -0.368679      4.382559
  H      -9.629686      2.192689      0.556077
  H     -12.810317     -0.387946      2.638932
  H     -12.821358     -1.872107      4.650644
  H     -10.741123     -2.186152      5.983873
  H      -8.651246     -1.044997      5.329455
86
Coordinates from ORCA-job orca E -6030.493974777856
  N      -2.240816      1.583731      4.522032
  Mo     -3.853730      2.709236      4.988539
  N      -5.547364      1.669338      5.454627
  C      -5.622607      0.870842      6.694677
  C      -4.253505      0.407804      7.184825
  N      -3.274416      1.511616      7.135422
  C      -1.876505      1.084854      6.939149
  C      -1.653735      0.636077      5.497875
  C      -3.457872      2.549950      8.171547
  C      -2.976251      3.910038      7.666237
  N      -3.440368      4.168274      6.293770
  H      -0.564945      0.555645      5.326582
  H      -2.062179     -0.382824      5.355694
  H      -1.240315      1.956367      7.145626
  H      -1.600105      0.282262      7.648835
  H      -3.358857      4.690356      8.349721
  H      -1.869619      3.975389      7.714645
  H      -4.534295      2.607615      8.382207
  H      -2.940639      2.270698      9.108253
  H      -6.238489     -0.032447      6.527097
  H      -6.140861      1.450449      7.486257
  H      -3.881149     -0.379801      6.514975
  H      -4.325825     -0.014451      8.204829
  C      -1.507880      1.535377      3.251941
  C      -1.609969      0.198745      2.472854
  C      -2.892678      0.040470      1.705511
  N      -2.985496      0.770315      0.600128
  C      -4.118367      0.662358     -0.138396
  N      -5.141268     -0.144288      0.072821
  C      -5.068056     -0.917252      1.196207
  C      -6.130832     -1.810864      1.482929
  C      -6.097646     -2.587381      2.621608
  C      -5.006464     -2.500399      3.518253
  C      -3.956037     -1.643341      3.260159
  C      -3.952439     -0.838753      2.092414
  C      -3.298039      5.584082      5.907355
  C      -4.020460      5.769174      4.574178
  C      -3.791500      4.543747      3.667858
  N      -4.909782      3.713213      3.427749
  C      -5.203514      3.332161      2.139992
  N      -4.521818      3.631916      1.069615
  C      -3.283526      4.249898      1.266172
  C      -2.441048      4.425910      0.154891
  C      -1.187433      5.013888      0.297129
  C      -0.755229      5.448269      1.557073
  C      -1.582355      5.287876      2.667938
  C      -2.845320      4.688656      2.545412
  C      -6.860717      1.733080      4.817345
  C      -7.058682      0.551756      3.838591
  C      -8.374723      0.621736      3.136144
  N      -8.424119      1.382520      2.045446
  C      -9.618642      1.490050      1.408844
  N     -10.764791      0.925248      1.739466
  C     -10.744385      0.147013      2.863975
  C     -11.940260     -0.484919      3.286713
  C     -11.946639     -1.267669      4.422864
  C     -10.764194     -1.451123      5.177720
  C      -9.584807     -0.850770      4.785170
  C      -9.545820     -0.040269      3.622515
  H      -1.853670      2.345033      2.596404
  H      -0.434677      1.717595      3.454499
  H      -1.422258     -0.650313      3.142564
  H      -0.801914      0.211282      1.725980
  H      -4.173268      1.313957     -1.014583
  H      -6.967553     -1.847901      0.784038
  H      -6.921403     -3.269361      2.840282
  H      -4.997090     -3.117415      4.418488
  H      -3.116675     -1.595117      3.954151
  H      -3.724539      6.236994      6.692961
  H      -2.225110      5.851045      5.818999
  H      -5.103596      5.847158      4.756264
  H      -3.690793      6.689981      4.069871
  H      -6.117598      2.737517      2.016198
  H      -2.797798      4.079296     -0.816477
  H      -0.542142      5.137357     -0.574495
  H       0.223987      5.917306      1.669121
  H      -1.245121      5.626823      3.650342
  H      -7.660964      1.717889      5.581611
  H      -6.955077      2.674897      4.261700
  H      -6.261703      0.609362      3.088253
  H      -6.939712     -0.395671      4.379571
  H      -9.617592      2.119904      0.513472
  H     -12.840329     -0.328361      2.690473
  H     -12.870243     -1.751534      4.745698
  H     -10.788436     -2.071990      6.074749
  H      -8.678234     -0.997821      5.373257
86
Coordinates from ORCA-job orca E -6030.494000072172
  N      -2.235438      1.580543      4.522287
  Mo     -3.857564      2.694469      4.984811
  N      -5.547475      1.645969      5.445580
  C      -5.621601      0.845670      6.684548
  C      -4.251413      0.389236      7.177777
  N      -3.277919      1.498177      7.131909
  C      -1.877257      1.078497      6.939441
  C      -1.648243      0.632939      5.498039
  C      -3.469438      2.533995      8.169261
  C      -2.995460      3.897662      7.666349
  N      -3.459220      4.154554      6.293507
  H      -0.558753      0.556088      5.329946
  H      -2.053350     -0.386952      5.353282
  H      -1.246031      1.952885      7.149193
  H      -1.599109      0.276117      7.648647
  H      -3.383606      4.674883      8.350193
  H      -1.889309      3.969439      7.716324
  H      -4.546520      2.584994      8.378266
  H      -2.952101      2.256367      9.106337
  H      -6.231981     -0.060952      6.514679
  H      -6.145272      1.421844      7.475046
  H      -3.873331     -0.395917      6.508262
  H      -4.324343     -0.034264      8.197197
  C      -1.494794      1.542780      3.256552
  C      -1.584514      0.209729      2.469209
  C      -2.860113      0.049249      1.690721
  N      -2.943664      0.777005      0.583162
  C      -4.070234      0.667007     -0.164772
  N      -5.094110     -0.140258      0.038756
  C      -5.029752     -0.911839      1.163616
  C      -6.093075     -1.807621      1.441401
  C      -6.067327     -2.584959      2.579668
  C      -4.983840     -2.496035      3.485423
  C      -3.933780     -1.635780      3.236912
  C      -3.922282     -0.830726      2.069527
  C      -3.328643      5.572301      5.910093
  C      -4.047591      5.753491      4.574432
  C      -3.804635      4.532408      3.666163
  N      -4.914253      3.692434      3.419664
  C      -5.197711      3.309282      2.130295
  N      -4.514701      3.617864      1.063319
  C      -3.283939      4.248710      1.266092
  C      -2.439377      4.436766      0.158444
  C      -1.192524      5.037469      0.306876
  C      -0.769316      5.472379      1.569639
  C      -1.598715      5.300139      2.677043
  C      -2.855084      4.688560      2.548233
  C      -6.860633      1.707215      4.808247
  C      -7.062796      0.517439      3.839823
  C      -8.376861      0.588872      3.134030
  N      -8.410728      1.302866      2.011708
  C      -9.603653      1.407893      1.371203
  N     -10.760861      0.880836      1.725032
  C     -10.755985      0.151912      2.882375
  C     -11.963558     -0.438184      3.331408
  C     -11.984682     -1.169822      4.501076
  C     -10.806391     -1.340814      5.265268
  C      -9.615975     -0.780652      4.847552
  C      -9.561425     -0.025268      3.649207
  H      -1.840257      2.354495      2.603379
  H      -0.423765      1.729203      3.466676
  H      -1.398446     -0.642026      3.136023
  H      -0.770586      0.230094      1.728982
  H      -4.118176      1.316942     -1.042624
  H      -6.923931     -1.845590      0.735628
  H      -6.891479     -3.268891      2.790960
  H      -4.980579     -3.113597      4.385320
  H      -3.100666     -1.585337      3.938245
  H      -3.764499      6.219657      6.695152
  H      -2.257979      5.849973      5.826978
  H      -5.131985      5.822398      4.752650
  H      -3.723415      6.677977      4.073299
  H      -6.104370      2.704432      2.001665
  H      -2.788905      4.089190     -0.815195
  H      -0.545427      5.170298     -0.562027
  H       0.204547      5.951259      1.686581
  H      -1.268453      5.639804      3.661554
  H      -7.660863      1.701304      5.572827
  H      -6.952461      2.644422      4.244568
  H      -6.264280      0.562797      3.090370
  H      -6.952442     -0.425584      4.390922
  H      -9.590150      1.998814      0.449792
  H     -12.860467     -0.291663      2.727885
  H     -12.916817     -1.622514      4.843663
  H     -10.842547     -1.920168      6.189249
  H      -8.712237     -0.917221      5.442591
86
Coordinates from ORCA-job orca E -6030.494000696072
  N      -2.234906      1.581741      4.522118
  Mo     -3.858506      2.693825      4.983603
  N      -5.547824      1.643532      5.442718
  C      -5.621789      0.840696      6.679818
  C      -4.251350      0.385745      7.173428
  N      -3.279770      1.496461      7.130970
  C      -1.878127      1.079974      6.939831
  C      -1.645722      0.635907      5.498559
  C      -3.474991      2.531356      8.168330
  C      -3.002264      3.896160      7.667524
  N      -3.462516      4.153251      6.293504
  H      -0.555650      0.563658      5.331897
  H      -2.046066     -0.385601      5.352111
  H      -1.249025      1.955712      7.150340
  H      -1.599063      0.278144      7.649305
  H      -3.394428      4.672146      8.350509
  H      -1.896431      3.970472      7.720830
  H      -4.552538      2.580290      8.375441
  H      -2.958830      2.254180      9.106229
  H      -6.230583     -0.066644      6.507614
  H      -6.147366      1.414270      7.470992
  H      -3.870846     -0.396872      6.502330
  H      -4.324560     -0.040402      8.191744
  C      -1.494297      1.543111      3.256122
  C      -1.584154      0.209610      2.469977
  C      -2.859527      0.049518      1.690875
  N      -2.942307      0.777501      0.583456
  C      -4.068577      0.667855     -0.165106
  N      -5.092878     -0.138883      0.038129
  C      -5.029685     -0.909976      1.163430
  C      -6.094567     -1.803649      1.441939
  C      -6.070815     -2.579041      2.581619
  C      -4.987372     -2.490822      3.487497
  C      -3.935456     -1.633149      3.237874
  C      -3.922350     -0.829647      2.069499
  C      -3.331200      5.571153      5.910672
  C      -4.049309      5.752679      4.574728
  C      -3.805404      4.531404      3.667102
  N      -4.914809      3.691267      3.419784
  C      -5.197949      3.308650      2.130191
  N      -4.514101      3.616517      1.063580
  C      -3.283155      4.246624      1.267214
  C      -2.437367      4.433617      0.160199
  C      -1.190484      5.033961      0.309277
  C      -0.768320      5.469804      1.572170
  C      -1.598896      5.298552      2.678801
  C      -2.855261      4.687057      2.549278
  C      -6.860318      1.703961      4.804064
  C      -7.058871      0.518282      3.829976
  C      -8.374508      0.587321      3.127130
  N      -8.412031      1.299827      2.003877
  C      -9.607180      1.404048      1.367386
  N     -10.763339      0.878055      1.725995
  C     -10.754890      0.151166      2.884629
  C     -11.961445     -0.436268      3.339831
  C     -11.979021     -1.164267      4.511748
  C     -10.798104     -1.334447      5.272148
  C      -9.608399     -0.777145      4.848400
  C      -9.557719     -0.025207      3.647521
  H      -1.840211      2.354497      2.602812
  H      -0.423260      1.729687      3.466159
  H      -1.399066     -0.641620      3.137711
  H      -0.769678      0.228682      1.730307
  H      -4.115863      1.317829     -1.042951
  H      -6.925425     -1.841127      0.736166
  H      -6.896631     -3.260459      2.794294
  H      -4.985528     -3.106971      4.388374
  H      -3.102250     -1.583353      3.939115
  H      -3.766720      6.218689      6.695713
  H      -2.260275      5.847487      5.827002
  H      -5.134001      5.820211      4.751867
  H      -3.725884      6.677476      4.073708
  H      -6.105081      2.704649      2.000990
  H      -2.786111      4.085504     -0.813537
  H      -0.542634      5.165811     -0.559207
  H       0.205505      5.948578      1.689823
  H      -1.269591      5.638734      3.663472
  H      -7.661542      1.693001      5.567476
  H      -6.953158      2.643304      4.244005
  H      -6.261749      0.570606      3.079664
  H      -6.943427     -0.427312      4.375577
  H      -9.597027      1.994020      0.445285
  H     -12.860561     -0.289827      2.739586
  H     -12.910782     -1.614071      4.859420
  H     -10.831834     -1.910441      6.198331
  H      -8.702888     -0.911266      5.441481
86
Coordinates from ORCA-job orca E -6030.494003370954
  N      -2.236614      1.580845      4.521842
  Mo     -3.858783      2.694439      4.984774
  N      -5.548345      1.645238      5.445123
  C      -5.622539      0.844289      6.683510
  C      -4.252340      0.387846      7.176514
  N      -3.279093      1.497048      7.131735
  C      -1.878356      1.078082      6.939030
  C      -1.648627      0.633457      5.497495
  C      -3.471150      2.532616      8.169123
  C      -2.997143      3.896490      7.666966
  N      -3.460249      4.153941      6.293991
  H      -0.558960      0.558297      5.329650
  H      -2.052012     -0.386942      5.351711
  H      -1.247436      1.952662      7.148894
  H      -1.599954      0.275710      7.648150
  H      -3.386103      4.673362      8.350761
  H      -1.891048      3.968626      7.717563
  H      -4.548301      2.583294      8.377871
  H      -2.953968      2.254932      9.106303
  H      -6.232945     -0.062261      6.513042
  H      -6.146382      1.419822      7.474401
  H      -3.873853     -0.396430      6.506192
  H      -4.325204     -0.036720      8.195508
  C      -1.495694      1.543294      3.256083
  C      -1.584734      0.210183      2.469005
  C      -2.860041      0.049554      1.689965
  N      -2.943261      0.777649      0.582633
  C      -4.069730      0.667921     -0.165559
  N      -5.093961     -0.138859      0.037922
  C      -5.030186     -0.910314      1.162921
  C      -6.094592     -1.804596      1.441334
  C      -6.069759     -2.581138      2.580191
  C      -4.985750     -2.493414      3.485441
  C      -3.934526     -1.634793      3.236186
  C      -3.922460     -0.830133      2.068560
  C      -3.329123      5.571763      5.910907
  C      -4.048884      5.753350      4.575804
  C      -3.805972      4.532246      3.667604
  N      -4.915796      3.692568      3.420676
  C      -5.199150      3.309724      2.131178
  N      -4.515558      3.617525      1.064377
  C      -3.284567      4.247733      1.267576
  C      -2.439258      4.434934      0.160269
  C      -1.192231      5.035117      0.309018
  C      -0.769483      5.470494      1.571844
  C      -1.599610      5.299072      2.678804
  C      -2.856147      4.687867      2.549606
  C      -6.860897      1.705284      4.806482
  C      -7.059552      0.518241      3.834108
  C      -8.374061      0.587274      3.129149
  N      -8.409372      1.297975      2.004729
  C      -9.603046      1.400553      1.365228
  N     -10.759649      0.874067      1.721753
  C     -10.753488      0.149174      2.881654
  C     -11.960553     -0.438986      3.334556
  C     -11.980310     -1.165445      4.507418
  C     -10.801177     -1.333287      5.271070
  C      -9.611031     -0.775314      4.849533
  C      -9.558084     -0.025009      3.647795
  H      -1.841713      2.354901      2.603092
  H      -0.424801      1.730248      3.466453
  H      -1.398892     -0.641310      3.136213
  H      -0.770387      0.230386      1.729240
  H      -4.117233      1.317765     -1.043499
  H      -6.925771     -1.841827      0.735921
  H      -6.895094     -3.263270      2.792570
  H      -4.983027     -3.110584      4.385617
  H      -3.100955     -1.585308      3.937019
  H      -3.763728      6.219382      6.696407
  H      -2.258282      5.848156      5.826223
  H      -5.133328      5.820915      4.754412
  H      -3.726055      6.678272      4.074621
  H      -6.106100      2.705350      2.002311
  H      -2.788435      4.087092     -0.813405
  H      -0.544704      5.167164     -0.559678
  H       0.204494      5.949034      1.689203
  H      -1.269832      5.638980      3.663401
  H      -7.662027      1.695397      5.570021
  H      -6.953754      2.643961      4.245312
  H      -6.261357      0.568369      3.084748
  H      -6.945971     -0.426532      4.381601
  H      -9.590906      1.988880      0.442117
  H     -12.858268     -0.294528      2.731742
  H     -12.912316     -1.616119      4.853163
  H     -10.836598     -1.908205      6.197854
  H      -8.706754     -0.908129      5.444746
86
Coordinates from ORCA-job orca E -6030.494004359091
  N      -2.237833      1.580080      4.521801
  Mo     -3.859025      2.694763      4.985420
  N      -5.548835      1.646154      5.445977
  C      -5.623396      0.846033      6.684914
  C      -4.253434      0.388654      7.177783
  N      -3.279292      1.497036      7.132158
  C      -1.879018      1.076771      6.938756
  C      -1.650567      0.631870      5.497107
  C      -3.469893      2.532860      8.169607
  C      -2.995053      3.896305      7.667019
  N      -3.459245      4.154118      6.294462
  H      -0.561097      0.555209      5.328757
  H      -2.055500     -0.387950      5.351603
  H      -1.247153      1.950722      7.148361
  H      -1.601036      0.274097      7.647701
  H      -3.382541      4.673549      8.351214
  H      -1.888842      3.967313      7.716543
  H      -4.546884      2.584439      8.378951
  H      -2.952421      2.254817      9.106520
  H      -6.234727     -0.060013      6.515134
  H      -6.146374      1.422515      7.475681
  H      -3.875891     -0.396402      6.507836
  H      -4.326323     -0.035220      8.197061
  C      -1.496539      1.543092      3.256271
  C      -1.585368      0.210283      2.468593
  C      -2.860426      0.049868      1.689103
  N      -2.943330      0.778346      0.581989
  C      -4.069584      0.668866     -0.166537
  N      -5.094008     -0.137792      0.036474
  C      -5.030584     -0.909611      1.161236
  C      -6.095190     -1.803812      1.439158
  C      -6.070550     -2.580963      2.577598
  C      -4.986524     -2.493981      3.482901
  C      -3.935218     -1.635279      3.234256
  C      -3.922974     -0.829931      2.067085
  C      -3.328422      5.572008      5.911543
  C      -4.048569      5.753716      4.576624
  C      -3.806106      4.532589      3.668220
  N      -4.916172      3.693231      3.421268
  C      -5.199484      3.310382      2.131769
  N      -4.515931      3.618224      1.064942
  C      -3.284912      4.248401      1.268110
  C      -2.439723      4.435754      0.160753
  C      -1.192576      5.035710      0.309520
  C      -0.769605      5.470682      1.572393
  C      -1.599631      5.299144      2.679421
  C      -2.856309      4.688227      2.550205
  C      -6.861266      1.705938      4.807046
  C      -7.059160      0.518758      3.834776
  C      -8.373273      0.586655      3.129010
  N      -8.407991      1.294241      2.002652
  C      -9.601108      1.394210      1.361687
  N     -10.757508      0.867189      1.718156
  C     -10.752003      0.145847      2.880279
  C     -11.958842     -0.442682      3.333313
  C     -11.979158     -1.165434      4.508470
  C     -10.800938     -1.328943      5.274453
  C      -9.610999     -0.770703      4.852738
  C      -9.557427     -0.024495      3.648517
  H      -1.842384      2.354926      2.603473
  H      -0.425737      1.730061      3.467026
  H      -1.399650     -0.641449      3.135536
  H      -0.770842      0.230796      1.729039
  H      -4.116675      1.318793     -1.044448
  H      -6.926307     -1.840534      0.733646
  H      -6.896101     -3.262979      2.789597
  H      -4.983941     -3.111691      4.382704
  H      -3.101710     -1.586286      3.935205
  H      -3.763070      6.219350      6.697265
  H      -2.257682      5.848760      5.826843
  H      -5.132922      5.821599      4.755587
  H      -3.725620      6.678566      4.075377
  H      -6.106297      2.705806      2.002901
  H      -2.789054      4.088178     -0.812958
  H      -0.545135      5.167887     -0.559222
  H       0.204489      5.948977      1.689766
  H      -1.269665      5.638783      3.664043
  H      -7.662505      1.695682      5.570461
  H      -6.954448      2.644650      4.245959
  H      -6.260604      0.568809      3.085777
  H      -6.945670     -0.425874      4.382621
  H      -9.588550      1.980387      0.437226
  H     -12.855930     -0.301522      2.728787
  H     -12.910878     -1.616629      4.854203
  H     -10.836914     -1.900814      6.203098
  H      -8.707302     -0.900324      5.449523
86
Coordinates from ORCA-job orca E -6030.494005858338
  N      -2.239925      1.579207      4.521766
  Mo     -3.859588      2.695231      4.986740
  N      -5.549532      1.647034      5.447601
  C      -5.624355      0.847883      6.687153
  C      -4.254624      0.389298      7.179600
  N      -3.279406      1.496698      7.133024
  C      -1.879729      1.074975      6.938346
  C      -1.653067      0.630009      5.496431
  C      -3.468137      2.532775      8.170591
  C      -2.992337      3.895722      7.667573
  N      -3.457988      4.154201      6.295600
  H      -0.563855      0.551889      5.327181
  H      -2.059535     -0.389222      5.351135
  H      -1.246722      1.948185      7.147581
  H      -1.602013      0.271877      7.646923
  H      -3.377952      4.673368      8.352357
  H      -1.885985      3.965340      7.715685
  H      -4.544923      2.585404      8.380743
  H      -2.950237      2.254271      9.107133
  H      -6.236935     -0.057493      6.518257
  H      -6.146077      1.425495      7.477926
  H      -3.878222     -0.396559      6.509952
  H      -4.327481     -0.033926      8.199150
  C      -1.498518      1.542913      3.256213
  C      -1.587062      0.210395      2.468019
  C      -2.861569      0.050340      1.687554
  N      -2.943649      0.779275      0.580674
  C      -4.069344      0.670021     -0.168738
  N      -5.094124     -0.136370      0.033441
  C      -5.031640     -0.908488      1.158051
  C      -6.096885     -1.802130      1.435316
  C      -6.073060     -2.579736      2.573463
  C      -4.989184     -2.493854      3.479054
  C      -3.937376     -1.635544      3.231179
  C      -3.924400     -0.829578      2.064430
  C      -3.326693      5.572092      5.912805
  C      -4.048207      5.754299      4.578686
  C      -3.806469      4.533316      3.669769
  N      -4.916847      3.694367      3.422869
  C      -5.200418      3.311694      2.133400
  N      -4.517134      3.619694      1.066439
  C      -3.285997      4.249712      1.269447
  C      -2.441144      4.437334      0.161890
  C      -1.193821      5.036987      0.310463
  C      -0.770325      5.471367      1.573341
  C      -1.600025      5.299567      2.680593
  C      -2.856883      4.689005      2.551561
  C      -6.861652      1.705868      4.807964
  C      -7.057438      0.518780      3.835338
  C      -8.370684      0.584329      3.127777
  N      -8.403990      1.285645      1.997502
  C      -9.596071      1.380980      1.353889
  N     -10.752338      0.853712      1.710542
  C     -10.748400      0.139472      2.877052
  C     -11.955200     -0.448525      3.330897
  C     -11.977010     -1.163391      4.510852
  C     -10.800543     -1.319089      5.281152
  C      -9.610593     -0.761516      4.858614
  C      -9.555430     -0.023917      3.649188
  H      -1.844521      2.354941      2.603730
  H      -0.427810      1.730096      3.467170
  H      -1.401928     -0.641557      3.134844
  H      -0.772043      0.230951      1.729004
  H      -4.115612      1.320065     -1.046615
  H      -6.927783     -1.838066      0.729512
  H      -6.899281     -3.261077      2.785081
  H      -4.987228     -3.111978      4.378574
  H      -3.104146     -1.587214      3.932520
  H      -3.760064      6.219525      6.699150
  H      -2.255898      5.848266      5.826958
  H      -5.132378      5.821962      4.758821
  H      -3.725872      6.679310      4.077352
  H      -6.107168      2.707037      2.004608
  H      -2.790851      4.090195     -0.811842
  H      -0.546696      5.169382     -0.558481
  H       0.203906      5.949405      1.690612
  H      -1.269660      5.638849      3.665197
  H      -7.663358      1.694420      5.570845
  H      -6.955525      2.644741      4.247226
  H      -6.258041      0.569337      3.087231
  H      -6.943801     -0.425840      4.383325
  H      -9.582517      1.962539      0.426538
  H     -12.851091     -0.313178      2.723272
  H     -12.908635     -1.614303      4.857166
  H     -10.837981     -1.884323      6.213795
  H      -8.708163     -0.884810      5.458670
86
Coordinates from ORCA-job orca E -6030.494006398822
  N      -2.240681      1.578685      4.521923
  Mo     -3.859659      2.695386      4.987229
  N      -5.549686      1.647232      5.447915
  C      -5.624776      0.848577      6.687756
  C      -4.255236      0.389475      7.180230
  N      -3.279588      1.496494      7.133447
  C      -1.880141      1.074175      6.938411
  C      -1.654068      0.629157      5.496419
  C      -3.467757      2.532680      8.171003
  C      -2.991653      3.895471      7.667901
  N      -3.457559      4.154191      6.296040
  H      -0.564947      0.550487      5.326862
  H      -2.061083     -0.389863      5.351194
  H      -1.246704      1.947109      7.147518
  H      -1.602603      0.270942      7.646899
  H      -3.376798      4.673246      8.352798
  H      -1.885264      3.964700      7.715723
  H      -4.544510      2.585648      8.381273
  H      -2.949840      2.254026      9.107486
  H      -6.237907     -0.056495      6.519218
  H      -6.146014      1.426761      7.478433
  H      -3.879143     -0.396684      6.510770
  H      -4.328295     -0.033490      8.199873
  C      -1.498977      1.542698      3.256493
  C      -1.587552      0.210422      2.467955
  C      -2.861798      0.050994      1.686932
  N      -2.943236      0.780440      0.580337
  C      -4.068613      0.671673     -0.169647
  N      -5.093601     -0.134633      0.031735
  C      -5.031847     -0.907134      1.156127
  C      -6.097558     -1.800428      1.432718
  C      -6.074552     -2.578261      2.570728
  C      -4.991013     -2.493017      3.476795
  C      -3.938755     -1.635082      3.229552
  C      -3.925000     -0.828823      2.063019
  C      -3.326333      5.572134      5.913401
  C      -4.047766      5.754465      4.579278
  C      -3.806251      4.533395      3.670448
  N      -4.916670      3.694494      3.423628
  C      -5.200440      3.311808      2.134207
  N      -4.517319      3.619819      1.067142
  C      -3.286152      4.249832      1.270016
  C      -2.441484      4.437510      0.162329
  C      -1.194137      5.037145      0.310698
  C      -0.770400      5.471438      1.573524
  C      -1.599910      5.299576      2.680911
  C      -2.856798      4.689051      2.552080
  C      -6.861658      1.705775      4.807945
  C      -7.056788      0.518550      3.835407
  C      -8.369797      0.582903      3.127248
  N      -8.402675      1.281113      1.995056
  C      -9.594459      1.374314      1.350562
  N     -10.750619      0.847110      1.707688
  C     -10.747136      0.136216      2.876237
  C     -11.953783     -0.451585      3.330746
  C     -11.975999     -1.162758      4.512921
  C     -10.800189     -1.314674      5.284992
  C      -9.610356     -0.757371      4.861791
  C      -9.554728     -0.023880      3.649891
  H      -1.844798      2.354944      2.604212
  H      -0.428296      1.729719      3.467732
  H      -1.403000     -0.641764      3.134631
  H      -0.772218      0.230870      1.729284
  H      -4.114339      1.322030     -1.047325
  H      -6.928187     -1.835814      0.726571
  H      -6.901273     -3.259135      2.781933
  H      -4.989715     -3.111306      4.376204
  H      -3.105901     -1.587116      3.931354
  H      -3.759713      6.219448      6.699831
  H      -2.255546      5.848354      5.827603
  H      -5.131932      5.822361      4.759364
  H      -3.725181      6.679329      4.077836
  H      -6.107190      2.707162      2.005491
  H      -2.791356      4.090425     -0.811364
  H      -0.547188      5.169568     -0.558375
  H       0.203848      5.949471      1.690682
  H      -1.269315      5.638777      3.665465
  H      -7.663590      1.694178      5.570577
  H      -6.955606      2.644641      4.247189
  H      -6.257226      0.569201      3.087471
  H      -6.942991     -0.425995      4.383564
  H      -9.580718      1.953828      0.421937
  H     -12.849249     -0.319032      2.721879
  H     -12.907470     -1.613584      4.859724
  H     -10.838085     -1.876762      6.219517
  H      -8.708395     -0.877578      5.463198
86
Coordinates from ORCA-job orca E -6030.494007855718
  N      -2.241282      1.578439      4.522185
  Mo     -3.859546      2.695605      4.987937
  N      -5.549464      1.646994      5.448331
  C      -5.624632      0.848945      6.688507
  C      -4.255248      0.389478      7.180947
  N      -3.279297      1.496264      7.134066
  C      -1.880051      1.073550      6.938550
  C      -1.654545      0.628704      5.496404
  C      -3.467041      2.532534      8.171594
  C      -2.990980      3.895256      7.668435
  N      -3.457143      4.154213      6.296675
  H      -0.565516      0.549872      5.326334
  H      -2.061690     -0.390270      5.351150
  H      -1.246309      1.946320      7.147499
  H      -1.602535      0.270210      7.646910
  H      -3.375863      4.673108      8.353386
  H      -1.884563      3.964368      7.715988
  H      -4.543781      2.585627      8.381976
  H      -2.949051      2.253799      9.108001
  H      -6.238280     -0.055882      6.520496
  H      -6.145346      1.427774      7.479072
  H      -3.879230     -0.396824      6.511626
  H      -4.328574     -0.033348      8.200629
  C      -1.499544      1.542623      3.256653
  C      -1.588200      0.210472      2.468052
  C      -2.862167      0.051778      1.686406
  N      -2.942704      0.781553      0.579967
  C      -4.067687      0.673241     -0.170761
  N      -5.092866     -0.132969      0.029779
  C      -5.032079     -0.905680      1.154096
  C      -6.098339     -1.798542      1.429951
  C      -6.076462     -2.576304      2.568035
  C      -4.993510     -2.491444      3.474863
  C      -3.940697     -1.634013      3.228256
  C      -3.925855     -0.827816      2.061721
  C      -3.325514      5.572134      5.914026
  C      -4.047241      5.754693      4.580155
  C      -3.806035      4.533667      3.671318
  N      -4.916346      3.694620      3.424750
  C      -5.200680      3.311889      2.135463
  N      -4.518007      3.620027      1.068154
  C      -3.286781      4.250065      1.270687
  C      -2.442505      4.437795      0.162701
  C      -1.195142      5.037470      0.310543
  C      -0.770899      5.471733      1.573220
  C      -1.599994      5.299781      2.680907
  C      -2.856902      4.689242      2.552583
  C      -6.861305      1.705139      4.808107
  C      -7.056114      0.517232      3.836330
  C      -8.368628      0.580557      3.127048
  N      -8.400365      1.275529      1.992809
  C      -9.591600      1.366950      1.347044
  N     -10.748035      0.840430      1.704323
  C     -10.745710      0.132905      2.874902
  C     -11.952619     -0.454079      3.329792
  C     -11.975928     -1.161536      4.514157
  C     -10.801054     -1.310253      5.288303
  C      -9.610959     -0.753743      4.864815
  C      -9.554171     -0.024368      3.650454
  H      -1.845375      2.355059      2.604647
  H      -0.428825      1.729459      3.467929
  H      -1.404549     -0.641886      3.134737
  H      -0.772425      0.230506      1.729853
  H      -4.112880      1.324006     -1.048163
  H      -6.928536     -1.833499      0.723283
  H      -6.903775     -3.256601      2.778797
  H      -4.993124     -3.109624      4.374347
  H      -3.108456     -1.586158      3.930789
  H      -3.758134      6.219685      6.700643
  H      -2.254600      5.847729      5.827617
  H      -5.131395      5.822520      4.760436
  H      -3.724740      6.679486      4.078549
  H      -6.107545      2.707399      2.007027
  H      -2.792719      4.090728     -0.810878
  H      -0.548582      5.169891     -0.558820
  H       0.203331      5.949876      1.690077
  H      -1.268938      5.638921      3.665329
  H      -7.663543      1.694305      5.570410
  H      -6.954905      2.643596      4.246618
  H      -6.256248      0.567433      3.088667
  H      -6.942572     -0.427042      4.385060
  H      -9.577058      1.943948      0.416858
  H     -12.847418     -0.323880      2.719433
  H     -12.907603     -1.611714      4.861252
  H     -10.839924     -1.869198      6.224673
  H      -8.709741     -0.871100      5.467920
86
Coordinates from ORCA-job orca E -6030.494007882495
  N      -2.241281      1.578365      4.522509
  Mo     -3.859180      2.695784      4.988295
  N      -5.549004      1.646626      5.448289
  C      -5.624223      0.849208      6.688824
  C      -4.254996      0.389626      7.181398
  N      -3.278891      1.496311      7.134488
  C      -1.879768      1.073339      6.938818
  C      -1.654531      0.628562      5.496606
  C      -3.466469      2.532683      8.171931
  C      -2.990645      3.895386      7.668673
  N      -3.456902      4.154355      6.296927
  H      -0.565563      0.549615      5.326181
  H      -2.061719     -0.390412      5.351369
  H      -1.245865      1.946051      7.147617
  H      -1.602342      0.270003      7.647194
  H      -3.375545      4.673312      8.353526
  H      -1.884222      3.964622      7.716095
  H      -4.543217      2.585745      8.382357
  H      -2.948415      2.253954      9.108287
  H      -6.238174     -0.055512      6.521372
  H      -6.144638      1.428651      7.479149
  H      -3.878859     -0.396781      6.512279
  H      -4.328651     -0.033034      8.201123
  C      -1.499359      1.542672      3.257006
  C      -1.588076      0.210669      2.468253
  C      -2.861966      0.052567      1.686330
  N      -2.941922      0.782552      0.579999
  C      -4.066792      0.674737     -0.171064
  N      -5.092027     -0.131473      0.028917
  C      -5.031810     -0.904403      1.153126
  C      -6.098341     -1.797113      1.428408
  C      -6.077189     -2.574844      2.566528
  C      -4.994708     -2.490102      3.473948
  C      -3.941611     -1.632877      3.227830
  C      -3.926052     -0.826768      2.061271
  C      -3.325298      5.572294      5.914281
  C      -4.046463      5.754880      4.580161
  C      -3.805481      4.533711      3.671637
  N      -4.915678      3.694519      3.425358
  C      -5.200681      3.311706      2.136236
  N      -4.518449      3.619874      1.068659
  C      -3.287125      4.249865      1.270787
  C      -2.443233      4.437514      0.162478
  C      -1.195799      5.037118      0.309742
  C      -0.770989      5.471377      1.572250
  C      -1.599684      5.299500      2.680242
  C      -2.856678      4.689067      2.552473
  C      -6.860889      1.704859      4.808246
  C      -7.056574      0.515808      3.837937
  C      -8.368783      0.579103      3.127980
  N      -8.399631      1.273283      1.993183
  C      -9.590490      1.364511      1.346723
  N     -10.747303      0.838574      1.703663
  C     -10.745826      0.131707      2.874620
  C     -11.953005     -0.455036      3.329104
  C     -11.977045     -1.161947      4.513758
  C     -10.802683     -1.310193      5.288792
  C      -9.612351     -0.753857      4.865804
  C      -9.554778     -0.025209      3.651013
  H      -1.845008      2.355380      2.605280
  H      -0.428595      1.729173      3.468433
  H      -1.405007     -0.641887      3.134829
  H      -0.772048      0.230523      1.730337
  H      -4.111754      1.325870     -1.048202
  H      -6.928224     -1.831826      0.721363
  H      -6.904816     -3.254895      2.776880
  H      -4.994906     -3.108216      4.373475
  H      -3.109852     -1.584978      3.930925
  H      -3.758039      6.219896      6.700760
  H      -2.254322      5.847749      5.828044
  H      -5.130697      5.823128      4.759908
  H      -3.723401      6.679374      4.078376
  H      -6.107668      2.707321      2.008208
  H      -2.793827      4.090435     -0.810962
  H      -0.549609      5.169424     -0.559912
  H       0.203277      5.949527      1.688766
  H      -1.268108      5.638569      3.664520
  H      -7.663158      1.695935      5.570541
  H      -6.953686      2.642560      4.245388
  H      -6.256684      0.564938      3.090210
  H      -6.943641     -0.428013      4.387567
  H      -9.575306      1.940872      0.416143
  H     -12.847407     -0.325183      2.718085
  H     -12.908908     -1.611992      4.860481
  H     -10.842110     -1.868715      6.225392
  H      -8.711518     -0.870713      5.469576
86
Coordinates from ORCA-job orca E -6030.494008176227
  N      -2.240966      1.578544      4.522570
  Mo     -3.858846      2.695895      4.988322
  N      -5.548599      1.646296      5.448048
  C      -5.623709      0.849164      6.688749
  C      -4.254528      0.389671      7.181370
  N      -3.278424      1.496391      7.134524
  C      -1.879342      1.073366      6.938829
  C      -1.654168      0.628699      5.496573
  C      -3.465979      2.532782      8.171961
  C      -2.990425      3.895525      7.668652
  N      -3.456824      4.154462      6.296931
  H      -0.565231      0.549768      5.325930
  H      -2.061283     -0.390315      5.351285
  H      -1.245401      1.946090      7.147530
  H      -1.601978      0.270065      7.647252
  H      -3.375405      4.673468      8.353434
  H      -1.884005      3.964937      7.715924
  H      -4.542719      2.585723      8.382498
  H      -2.947786      2.254040      9.108231
  H      -6.237695     -0.055597      6.521647
  H      -6.144077      1.428855      7.478939
  H      -3.878218     -0.396689      6.512293
  H      -4.328328     -0.032996      8.201081
  C      -1.499037      1.542839      3.257031
  C      -1.587753      0.210845      2.468292
  C      -2.861695      0.052854      1.686400
  N      -2.941403      0.782548      0.579875
  C      -4.066339      0.674833     -0.171183
  N      -5.091619     -0.131240      0.028908
  C      -5.031561     -0.904012      1.153244
  C      -6.098122     -1.796694      1.428485
  C      -6.077148     -2.574240      2.566737
  C      -4.994831     -2.489301      3.474339
  C      -3.941707     -1.632094      3.228248
  C      -3.925971     -0.826234      2.061536
  C      -3.325469      5.572445      5.914307
  C      -4.046221      5.754974      4.579959
  C      -3.805271      4.533762      3.671567
  N      -4.915331      3.694445      3.425275
  C      -5.200599      3.311577      2.136225
  N      -4.518569      3.619909      1.068570
  C      -3.287228      4.249910      1.270609
  C      -2.443440      4.437582      0.162208
  C      -1.195939      5.037048      0.309290
  C      -0.770866      5.471144      1.571786
  C      -1.599452      5.299258      2.679850
  C      -2.856540      4.689015      2.552223
  C      -6.860612      1.704823      4.808418
  C      -7.057411      0.514779      3.839422
  C      -8.369431      0.578580      3.129159
  N      -8.399643      1.273320      1.994624
  C      -9.590242      1.365135      1.347821
  N     -10.747408      0.839532      1.704160
  C     -10.746529      0.131976      2.874688
  C     -11.953966     -0.454742      3.328507
  C     -11.978463     -1.162613      4.512559
  C     -10.804334     -1.311810      5.287765
  C      -9.613787     -0.755411      4.865532
  C      -9.555731     -0.025810      3.651306
  H      -1.844614      2.355716      2.605494
  H      -0.428229      1.729139      3.468460
  H      -1.404842     -0.641729      3.134885
  H      -0.771656      0.230622      1.730461
  H      -4.111306      1.325945     -1.048335
  H      -6.927920     -1.831460      0.721342
  H      -6.904838     -3.254242      2.777042
  H      -4.995155     -3.107271      4.373966
  H      -3.110117     -1.584007      3.931527
  H      -3.758516      6.219974      6.700652
  H      -2.254494      5.847988      5.828251
  H      -5.130537      5.823457      4.759206
  H      -3.722822      6.679314      4.078117
  H      -6.107612      2.707174      2.008400
  H      -2.794183      4.090604     -0.811216
  H      -0.549889      5.169333     -0.560471
  H       0.203447      5.949207      1.688258
  H      -1.267646      5.638163      3.664111
  H      -7.662754      1.697773      5.570879
  H      -6.952662      2.641776      4.244212
  H      -6.257559      0.562980      3.091580
  H      -6.945068     -0.428670      4.389767
  H      -9.574496      1.941575      0.417293
  H     -12.848165     -0.324194      2.717333
  H     -12.910507     -1.612713      4.858684
  H     -10.844051     -1.871209      6.223828
  H      -8.713094     -0.872959      5.469358
86
Coordinates from ORCA-job orca E -6030.494008178399
  N      -2.240695      1.578627      4.522600
  Mo     -3.858733      2.695849      4.988245
  N      -5.548472      1.646140      5.448060
  C      -5.623431      0.849215      6.688904
  C      -4.254227      0.389859      7.181503
  N      -3.278141      1.496585      7.134510
  C      -1.879083      1.073507      6.938835
  C      -1.653967      0.628752      5.496603
  C      -3.465612      2.533050      8.171898
  C      -2.990160      3.895755      7.668408
  N      -3.456815      4.154553      6.296744
  H      -0.565050      0.549707      5.325899
  H      -2.061175     -0.390234      5.351364
  H      -1.245098      1.946232      7.147406
  H      -1.601771      0.270273      7.647348
  H      -3.375048      4.673771      8.353155
  H      -1.883738      3.965176      7.715428
  H      -4.542314      2.585965      8.382622
  H      -2.947234      2.254354      9.108081
  H      -6.237373     -0.055624      6.522075
  H      -6.143812      1.429026      7.479003
  H      -3.877919     -0.396556      6.512485
  H      -4.327969     -0.032714      8.201259
  C      -1.498664      1.543012      3.257136
  C      -1.587196      0.211058      2.468278
  C      -2.861109      0.052902      1.686367
  N      -2.940738      0.782282      0.579641
  C      -4.065767      0.674586     -0.171302
  N      -5.091165     -0.131253      0.029066
  C      -5.031098     -0.903864      1.153517
  C      -6.097655     -1.796509      1.428893
  C      -6.076576     -2.574038      2.567158
  C      -4.994183     -2.489074      3.474657
  C      -3.941105     -1.631827      3.228489
  C      -3.925460     -0.826018      2.061742
  C      -3.325920      5.572586      5.914130
  C      -4.046187      5.754918      4.579482
  C      -3.805184      4.533550      3.671327
  N      -4.915244      3.694252      3.425058
  C      -5.200570      3.311265      2.136069
  N      -4.518608      3.619587      1.068363
  C      -3.287279      4.249616      1.270323
  C      -2.443539      4.437298      0.161874
  C      -1.196003      5.036701      0.308881
  C      -0.770811      5.470736      1.571367
  C      -1.599357      5.298869      2.679462
  C      -2.856491      4.688714      2.551888
  C      -6.860648      1.704855      4.808858
  C      -7.058282      0.514263      3.840607
  C      -8.370212      0.578731      3.130277
  N      -8.400176      1.274818      1.996521
  C      -9.590647      1.367530      1.349654
  N     -10.748005      0.841865      1.705322
  C     -10.747369      0.132898      2.874987
  C     -11.954962     -0.454074      3.328056
  C     -11.979652     -1.163491      4.511171
  C     -10.805582     -1.314041      5.286196
  C      -9.614905     -0.757370      4.864725
  C      -9.556640     -0.026159      3.651465
  H      -1.844167      2.355991      2.605686
  H      -0.427871      1.729288      3.468675
  H      -1.404157     -0.641506      3.134855
  H      -0.771074      0.231020      1.730490
  H      -4.110677      1.325460     -1.048631
  H      -6.927511     -1.831294      0.721817
  H      -6.904235     -3.254061      2.777524
  H      -4.994403     -3.107062      4.374272
  H      -3.109449     -1.583748      3.931693
  H      -3.759574      6.219937      6.700281
  H      -2.255015      5.848523      5.828468
  H      -5.130572      5.823600      4.758272
  H      -3.722526      6.679144      4.077600
  H      -6.107533      2.706732      2.008413
  H      -2.794346      4.090355     -0.811541
  H      -0.550012      5.168981     -0.560924
  H       0.203539      5.948724      1.687815
  H      -1.267487      5.637736      3.663719
  H      -7.662557      1.698871      5.571577
  H      -6.952407      2.641346      4.243852
  H      -6.258417      0.561873      3.092734
  H      -6.946392     -0.428992      4.391340
  H      -9.574694      1.945053      0.419800
  H     -12.849104     -0.322494      2.717017
  H     -12.911811     -1.613824      4.856663
  H     -10.845406     -1.874743      6.221473
  H      -8.714208     -0.875993      5.468315
86
Coordinates from ORCA-job orca E -6030.494008418762
  N      -2.240532      1.578627      4.522541
  Mo     -3.858704      2.695731      4.988142
  N      -5.548487      1.646101      5.448038
  C      -5.623359      0.849082      6.688831
  C      -4.254114      0.389783      7.181365
  N      -3.278064      1.496540      7.134402
  C      -1.878993      1.073489      6.938769
  C      -1.653830      0.628726      5.496548
  C      -3.465564      2.532997      8.171798
  C      -2.990131      3.895713      7.668292
  N      -3.456837      4.154475      6.296636
  H      -0.564906      0.549693      5.325883
  H      -2.061030     -0.390257      5.351266
  H      -1.245014      1.946222      7.147317
  H      -1.601699      0.270280      7.647320
  H      -3.375026      4.673726      8.353036
  H      -1.883711      3.965140      7.715264
  H      -4.542254      2.585876      8.382575
  H      -2.947132      2.254308      9.107958
  H      -6.237222     -0.055810      6.521978
  H      -6.143814      1.428778      7.478969
  H      -3.877808     -0.396568      6.512268
  H      -4.327769     -0.032874      8.201094
  C      -1.498496      1.543027      3.257091
  C      -1.587002      0.211076      2.468212
  C      -2.860902      0.052862      1.686303
  N      -2.940459      0.782036      0.579436
  C      -4.065521      0.674331     -0.171456
  N      -5.091050     -0.131289      0.029116
  C      -5.031016     -0.903766      1.153662
  C      -6.097620     -1.796319      1.429157
  C      -6.076508     -2.573810      2.567449
  C      -4.994051     -2.488870      3.474866
  C      -3.940946     -1.631676      3.228613
  C      -3.925321     -0.825918      2.061827
  C      -3.326230      5.572541      5.914053
  C      -4.046444      5.754770      4.579344
  C      -3.805306      4.533404      3.671177
  N      -4.915315      3.694063      3.424774
  C      -5.200444      3.311012      2.135761
  N      -4.518412      3.619417      1.068121
  C      -3.287170      4.249581      1.270204
  C      -2.443340      4.437379      0.161840
  C      -1.195849      5.036842      0.308990
  C      -0.770784      5.470826      1.571537
  C      -1.599425      5.298857      2.679545
  C      -2.856525      4.688662      2.551814
  C      -6.860707      1.704901      4.808986
  C      -7.058518      0.514238      3.840833
  C      -8.370440      0.578867      3.130560
  N      -8.400363      1.275138      1.996904
  C      -9.590802      1.367989      1.350027
  N     -10.748171      0.842215      1.705532
  C     -10.747585      0.133090      2.875098
  C     -11.955186     -0.453972      3.328038
  C     -11.979901     -1.163544      4.511060
  C     -10.805869     -1.314196      5.286117
  C      -9.615179     -0.757468      4.864761
  C      -9.556888     -0.026080      3.651600
  H      -1.843974      2.356039      2.605669
  H      -0.427709      1.729309      3.468650
  H      -1.403895     -0.641450      3.134823
  H      -0.770881      0.231072      1.730426
  H      -4.110335      1.325005     -1.048940
  H      -6.927519     -1.831099      0.722131
  H      -6.904191     -3.253778      2.777908
  H      -4.994234     -3.106840      4.374493
  H      -3.109225     -1.583647      3.931744
  H      -3.760158      6.219745      6.700172
  H      -2.255388      5.848742      5.828501
  H      -5.130852      5.823390      4.758020
  H      -3.722829      6.679025      4.077488
  H      -6.107325      2.706361      2.008044
  H      -2.794038      4.090459     -0.811623
  H      -0.549795      5.169205     -0.560756
  H       0.203540      5.948837      1.688111
  H      -1.267680      5.637691      3.663854
  H      -7.662525      1.699095      5.571801
  H      -6.952447      2.641287      4.243797
  H      -6.258625      0.561787      3.092987
  H      -6.946694     -0.429007      4.391586
  H      -9.574794      1.945583      0.420220
  H     -12.849305     -0.322314      2.716981
  H     -12.912069     -1.613945      4.856433
  H     -10.845723     -1.875026      6.221315
  H      -8.714477     -0.876162      5.468323
