97
Coordinates from ORCA-job orca E -6531.680020483659
  N      -4.638728      3.599312      5.119316
  Mo     -3.956368      1.810935      4.680588
  N      -4.489662      0.931504      6.344889
  C      -3.605303      1.069143      7.487190
  C      -3.012992      2.484055      7.483944
  N      -2.475424      2.797070      6.148700
  C      -2.473082      4.246038      5.908935
  C      -3.915206      4.721017      5.657494
  C      -1.126465      2.236958      5.969538
  C      -1.085589      1.587778      4.573774
  N      -2.290432      0.795913      4.463017
  H      -3.910940      5.563334      4.947102
  H      -4.379133      5.081912      6.588582
  H      -1.879690      4.434100      5.009715
  H      -2.021671      4.783462      6.752270
  H      -0.174969      0.992414      4.457307
  H      -1.089594      2.368849      3.803603
  H      -0.955953      1.457155      6.715819
  H      -0.353354      3.002401      6.080389
  H      -4.142281      0.916261      8.431608
  H      -2.802646      0.317944      7.437638
  H      -3.823786      3.183326      7.700849
  H      -2.238340      2.589825      8.251754
  C      -5.729830      3.856586      4.244856
  C      -7.032482      4.272914      4.950313
  C      -7.604621      3.062088      5.692735
  O      -7.660695      1.955017      4.790409
  C      -8.730322      1.957469      3.944903
  N      -9.907345      2.273386      4.471678
  C     -10.944164      2.331325      3.652544
  N     -10.934481      2.168540      2.359383
  C      -9.740129      1.901460      1.787959
  C      -9.652144      1.807458      0.395308
  C      -8.403827      1.575502     -0.158853
  C      -7.299918      1.484801      0.672966
  N      -7.335207      1.592579      2.002165
  C      -8.558233      1.772770      2.559407
  C      -2.054322     -0.615237      4.663857
  C      -1.470180     -1.294011      3.394395
  C      -2.454967     -2.229664      2.677048
  O      -2.350508     -2.159232      1.252208
  C      -2.882678     -1.109158      0.648884
  N      -3.378880     -0.112517      1.346043
  C      -4.002499      0.872026      0.683960
  N      -4.163505      0.975400     -0.598441
  C      -3.610572     -0.003662     -1.367068
  C      -3.706351      0.031648     -2.772205
  C      -3.133450     -0.986335     -3.491225
  C      -2.477445     -2.023321     -2.804456
  N      -2.376001     -2.083149     -1.500971
  C      -2.926368     -1.095194     -0.783660
  C      -5.731400      0.276412      6.655216
  C      -5.664114     -1.270275      6.755426
  C      -6.832241     -1.916173      6.010252
  O      -6.609857     -1.787843      4.598719
  C      -7.569685     -1.270128      3.791615
  N      -8.710683     -0.843874      4.292466
  C      -9.667242     -0.547039      3.421556
  N      -9.671345     -0.769739      2.136726
  C      -8.486779     -1.136563      1.593890
  C      -8.374867     -1.373168      0.216522
  C      -7.155974     -1.821508     -0.273745
  C      -6.091165     -1.958127      0.598738
  N      -6.147529     -1.703858      1.904399
  C      -7.342187     -1.330689      2.393817
  H      -5.470165      4.621167      3.479906
  H      -5.904782      2.887218      3.748612
  H      -6.859558      5.088178      5.653289
  H      -7.754289      4.608279      4.199511
  H      -8.600308      3.263796      6.095829
  H      -6.926721      2.755329      6.492614
  H     -11.895600      2.568424      4.111638
  H     -10.542501      1.899169     -0.204987
  H      -8.270753      1.484256     -1.225362
  H      -6.319711      1.319980      0.252976
  H      -1.351068     -0.774876      5.494274
  H      -3.006427     -1.092097      4.923871
  H      -0.570143     -1.853502      3.643809
  H      -1.189837     -0.503215      2.695072
  H      -3.492417     -2.001647      2.953227
  H      -2.243621     -3.276845      2.900795
  H      -4.407299      1.656272      1.295793
  H      -4.218377      0.858976     -3.239208
  H      -3.176732     -0.998046     -4.568419
  H      -2.013666     -2.838443     -3.342159
  H      -6.440189      0.520001      5.861403
  H      -6.145452      0.660837      7.601218
  H      -4.734900     -1.625813      6.303016
  H      -5.688461     -1.601436      7.792073
  H      -7.785740     -1.448350      6.267561
  H      -6.883364     -2.989426      6.222958
  H     -10.592875     -0.198171      3.851901
  H      -9.235963     -1.246297     -0.420243
  H      -7.031491     -2.054486     -1.319444
  H      -5.129173     -2.306833      0.242688
  N      -5.288559      1.059993      3.197937
  N      -6.176687      0.559366      2.209504
97
Coordinates from ORCA-job orca E -6531.734475329942
  N      -4.674858      3.705725      5.317655
  Mo     -4.039343      1.927444      4.765149
  N      -4.532636      0.963351      6.394095
  C      -3.607805      1.036517      7.514796
  C      -2.992122      2.440947      7.564905
  N      -2.490243      2.816312      6.225902
  C      -2.471089      4.278206      6.059460
  C      -3.910958      4.787134      5.884094
  C      -1.154930      2.247648      5.969932
  C      -1.172588      1.674445      4.542989
  N      -2.394160      0.903716      4.431527
  H      -3.917522      5.665056      5.217132
  H      -4.334708      5.107884      6.850031
  H      -1.904636      4.501685      5.149545
  H      -1.980449      4.765641      6.913136
  H      -0.274389      1.073168      4.362785
  H      -1.189993      2.496793      3.815221
  H      -0.970739      1.426941      6.669439
  H      -0.365956      2.997224      6.094148
  H      -4.117336      0.840663      8.467731
  H      -2.814890      0.279783      7.401198
  H      -3.784364      3.141402      7.843475
  H      -2.190661      2.495709      8.312669
  C      -5.799225      4.027967      4.496813
  C      -7.066528      4.431447      5.275728
  C      -7.619008      3.197535      5.988116
  O      -7.729499      2.123228      5.052274
  C      -8.838787      2.115526      4.259894
  N     -10.000561      2.375566      4.852922
  C     -11.083480      2.395390      4.086126
  N     -11.134745      2.240156      2.786833
  C      -9.958241      2.028110      2.151070
  C      -9.939684      1.928180      0.754103
  C      -8.712784      1.740703      0.132083
  C      -7.556658      1.706242      0.896261
  N      -7.523876      1.820200      2.237451
  C      -8.730564      1.949862      2.863917
  C      -2.183612     -0.522618      4.552452
  C      -1.621604     -1.208258      3.268093
  C      -2.605248     -2.120695      2.512981
  O      -2.452512     -2.080564      1.080202
  C      -2.902954     -1.082522      0.328462
  N      -3.426266      0.010248      0.838448
  C      -3.949500      0.911237     -0.019024
  N      -3.984504      0.842048     -1.319761
  C      -3.396471     -0.245396     -1.888067
  C      -3.355703     -0.402429     -3.289240
  C      -2.752946     -1.523550     -3.806266
  C      -2.202096     -2.472538     -2.923993
  N      -2.228243     -2.354076     -1.615603
  C      -2.811286     -1.260742     -1.094814
  C      -5.789489      0.305662      6.680070
  C      -5.790993     -1.257266      6.745369
  C      -6.967244     -1.891387      5.987106
  O      -6.704435     -1.819621      4.574546
  C      -7.554226     -1.304691      3.656158
  N      -8.702385     -0.749134      3.991920
  C      -9.529123     -0.433781      2.987180
  N      -9.400261     -0.736716      1.717763
  C      -8.196170     -1.244411      1.344868
  C      -7.930199     -1.565037     -0.000010
  C      -6.711331     -2.153513     -0.306681
  C      -5.780051     -2.343500      0.706054
  N      -5.972289     -2.005274      1.978518
  C      -7.179614     -1.490802      2.295892
  H      -5.555730      4.825250      3.761141
  H      -6.012316      3.090883      3.960136
  H      -6.851315      5.210487      6.011180
  H      -7.813507      4.815113      4.572001
  H      -8.592124      3.384585      6.451580
  H      -6.900743      2.856063      6.738681
  H     -12.022033      2.587461      4.597241
  H     -10.867420      1.973494      0.202506
  H      -8.642115      1.633089     -0.938524
  H      -6.589854      1.574544      0.424941
  H      -1.468131     -0.727390      5.363955
  H      -3.146336     -0.977954      4.814989
  H      -0.740328     -1.793736      3.534872
  H      -1.309091     -0.423529      2.574078
  H      -3.646796     -1.875651      2.760539
  H      -2.415147     -3.171911      2.742545
  H      -4.389458      1.784201      0.431565
  H      -3.791964      0.366168     -3.913330
  H      -2.693782     -1.682073     -4.874054
  H      -1.717652     -3.365964     -3.301547
  H      -6.485581      0.608948      5.894347
  H      -6.194609      0.658015      7.643549
  H      -4.872687     -1.653278      6.300538
  H      -5.839184     -1.579799      7.786612
  H      -7.912346     -1.394019      6.224814
  H      -7.051140     -2.961051      6.213200
  H     -10.462293      0.036258      3.278612
  H      -8.682142     -1.383362     -0.755206
  H      -6.479010     -2.453317     -1.319411
  H      -4.818570     -2.801062      0.492706
  N      -5.416986      1.267350      3.331728
  N      -6.323466      0.817384      2.406201
97
Coordinates from ORCA-job orca E -6531.784817260746
  N      -4.677342      3.757891      5.390115
  Mo     -4.011184      2.001793      4.788824
  N      -4.520546      0.959513      6.371529
  C      -3.606473      1.012908      7.506404
  C      -3.019617      2.423153      7.627968
  N      -2.501598      2.856835      6.311419
  C      -2.497153      4.327307      6.196463
  C      -3.935694      4.826173      6.011142
  C      -1.150763      2.310382      6.057556
  C      -1.132677      1.787404      4.610878
  N      -2.347556      1.007568      4.450035
  H      -3.938749      5.728117      5.375416
  H      -4.381991      5.108970      6.981013
  H      -1.915440      4.588595      5.304413
  H      -2.025572      4.789240      7.077257
  H      -0.222984      1.200187      4.428454
  H      -1.142100      2.634779      3.909431
  H      -0.972020      1.466147      6.732692
  H      -0.371490      3.065047      6.225799
  H      -4.126598      0.767697      8.443915
  H      -2.793493      0.277720      7.374952
  H      -3.827587      3.100797      7.923424
  H      -2.228714      2.460486      8.391206
  C      -5.796766      4.107602      4.556389
  C      -7.086524      4.469372      5.324076
  C      -7.637994      3.201970      5.974240
  O      -7.712653      2.160395      4.992065
  C      -8.801214      2.115491      4.171355
  N      -9.997406      2.269991      4.736094
  C     -11.059011      2.222482      3.929996
  N     -11.061995      2.099544      2.618607
  C      -9.851066      1.992682      2.013934
  C      -9.782435      1.912457      0.612927
  C      -8.525461      1.814584      0.022436
  C      -7.390477      1.849895      0.814040
  N      -7.401614      1.948544      2.177086
  C      -8.641097      1.988853      2.773521
  C      -2.149322     -0.427530      4.534597
  C      -1.575893     -1.133371      3.264413
  C      -2.579491     -2.035074      2.516430
  O      -2.429489     -2.059322      1.077165
  C      -2.841127     -1.093459      0.261524
  N      -3.319580      0.053409      0.693392
  C      -3.798934      0.916694     -0.234524
  N      -3.830649      0.758785     -1.535466
  C      -3.285792     -0.393769     -2.017862
  C      -3.243244     -0.651841     -3.406033
  C      -2.685241     -1.832878     -3.840899
  C      -2.178387     -2.743238     -2.889851
  N      -2.206189     -2.532712     -1.586796
  C      -2.747908     -1.376964     -1.148149
  C      -5.757132      0.246999      6.660605
  C      -5.679111     -1.322157      6.684254
  C      -6.836761     -2.030711      5.961837
  O      -6.659780     -1.916303      4.541386
  C      -7.636062     -1.447134      3.744401
  N      -8.785465     -1.031356      4.242226
  C      -9.751620     -0.713212      3.358221
  N      -9.729222     -0.884377      2.052629
  C      -8.524791     -1.239565      1.515904
  C      -8.367399     -1.379700      0.121847
  C      -7.138117     -1.805536     -0.364511
  C      -6.086987     -2.016252      0.533131
  N      -6.179142     -1.840174      1.848877
  C      -7.391741     -1.483615      2.336443
  H      -5.545423      4.933441      3.856902
  H      -5.997058      3.195912      3.979304
  H      -6.895079      5.222469      6.097055
  H      -7.823593      4.875343      4.619260
  H      -8.622690      3.350720      6.430555
  H      -6.924289      2.842602      6.723081
  H     -12.028357      2.328764      4.416723
  H     -10.698514      1.894850      0.034398
  H      -8.417699      1.710860     -1.049214
  H      -6.403998      1.781382      0.366515
  H      -1.452479     -0.647129      5.360683
  H      -3.123586     -0.874325      4.772727
  H      -0.710756     -1.736737      3.555936
  H      -1.230686     -0.366863      2.562682
  H      -3.615566     -1.753924      2.753668
  H      -2.418890     -3.085897      2.775323
  H      -4.204426      1.842697      0.151694
  H      -3.644154      0.091415     -4.088067
  H      -2.627492     -2.067982     -4.898627
  H      -1.729455     -3.683038     -3.205585
  H      -6.487768      0.541254      5.901657
  H      -6.150722      0.560512      7.643877
  H      -4.749821     -1.646779      6.200520
  H      -5.676418     -1.673710      7.720852
  H      -7.805337     -1.605603      6.249852
  H      -6.832210     -3.107895      6.174309
  H     -10.684866     -0.337409      3.789474
  H      -9.209181     -1.175314     -0.533725
  H      -6.983455     -1.960295     -1.427522
  H      -5.107419     -2.341796      0.178204
  N      -5.321373      1.397931      3.333977
  N      -6.154239      0.995716      2.416663
97
Coordinates from ORCA-job orca E -6531.818779046125
  N      -4.659082      3.772969      5.341971
  Mo     -4.022462      1.990198      4.768530
  N      -4.551136      0.965542      6.355690
  C      -3.635649      1.028045      7.494699
  C      -3.032802      2.429844      7.607709
  N      -2.501450      2.842844      6.284727
  C      -2.470818      4.315220      6.149156
  C      -3.896879      4.835442      5.952085
  C      -1.153961      2.270843      6.036520
  C      -1.140362      1.737166      4.595376
  N      -2.368298      0.970984      4.438053
  H      -3.882749      5.730308      5.304800
  H      -4.340031      5.139944      6.919371
  H      -1.879820      4.552229      5.254129
  H      -1.990068      4.780230      7.026135
  H      -0.237553      1.133321      4.418168
  H      -1.132250      2.579999      3.885731
  H      -0.990675      1.429998      6.722487
  H      -0.363187      3.017900      6.202453
  H      -4.162881      0.795694      8.433594
  H      -2.825807      0.284199      7.375373
  H      -3.832105      3.124720      7.893308
  H      -2.242665      2.464282      8.375441
  C      -5.781865      4.145376      4.504212
  C      -7.059352      4.531628      5.278845
  C      -7.622144      3.277064      5.949042
  O      -7.710162      2.217798      4.982287
  C      -8.799202      2.158089      4.172704
  N      -9.999865      2.306803      4.736858
  C     -11.061568      2.225964      3.924045
  N     -11.056019      2.075623      2.609227
  C      -9.836247      1.973148      2.009635
  C      -9.762081      1.864807      0.608819
  C      -8.499592      1.773455      0.020056
  C      -7.363923      1.837680      0.803475
  N      -7.368409      1.960500      2.182135
  C      -8.624777      2.000878      2.780159
  C      -2.215198     -0.470000      4.536199
  C      -1.655190     -1.191066      3.274521
  C      -2.691443     -2.052281      2.531698
  O      -2.523563     -2.073517      1.094101
  C      -2.899608     -1.069096      0.313946
  N      -3.339813      0.072766      0.799543
  C      -3.795029      0.990572     -0.091030
  N      -3.838142      0.891705     -1.403406
  C      -3.330648     -0.262096     -1.933215
  C      -3.302664     -0.463386     -3.332684
  C      -2.785713     -1.643998     -3.822606
  C      -2.303320     -2.613618     -2.914422
  N      -2.316606     -2.460699     -1.598027
  C      -2.819793     -1.302559     -1.108633
  C      -5.792817      0.262250      6.643302
  C      -5.695498     -1.301208      6.705880
  C      -6.828716     -2.037016      5.988104
  O      -6.613536     -1.966761      4.567405
  C      -7.569793     -1.517115      3.746928
  N      -8.716728     -1.062901      4.216624
  C      -9.670936     -0.745433      3.307513
  N      -9.630464     -0.942017      2.002228
  C      -8.422327     -1.342127      1.496255
  C      -8.242085     -1.507980      0.105291
  C      -7.020440     -1.974590     -0.352947
  C      -5.984629     -2.204130      0.569697
  N      -6.093160     -2.001909      1.879389
  C      -7.304580     -1.601382      2.339730
  H      -5.516119      4.958312      3.797108
  H      -6.012796      3.242855      3.933612
  H      -6.853602      5.289658      6.048250
  H      -7.794044      4.945701      4.572897
  H      -8.603009      3.440032      6.413538
  H      -6.905837      2.917255      6.698048
  H     -12.038722      2.326292      4.405173
  H     -10.680809      1.821628      0.029610
  H      -8.391303      1.645309     -1.054038
  H      -6.379838      1.769311      0.354484
  H      -1.531063     -0.706629      5.370815
  H      -3.205435     -0.885377      4.771161
  H      -0.807875     -1.820942      3.573201
  H      -1.278972     -0.438107      2.569733
  H      -3.717249     -1.727844      2.764648
  H      -2.578563     -3.111378      2.787719
  H      -4.172093      1.916154      0.340500
  H      -3.683721      0.323481     -3.982219
  H      -2.741563     -1.835467     -4.893801
  H      -1.887170     -3.555153     -3.279806
  H      -6.516767      0.541833      5.869713
  H      -6.199718      0.596118      7.615728
  H      -4.751941     -1.630083      6.247348
  H      -5.705553     -1.625777      7.755107
  H      -7.808020     -1.611017      6.244070
  H      -6.820818     -3.108386      6.234215
  H     -10.599105     -0.324170      3.716869
  H      -9.068487     -1.283342     -0.568706
  H      -6.851820     -2.149221     -1.414709
  H      -5.008774     -2.565229      0.231901
  N      -5.307136      1.388438      3.367420
  N      -6.086374      1.003983      2.517432
97
Coordinates from ORCA-job orca E -6531.839323080165
  N      -4.633624      3.780812      5.278161
  Mo     -4.019737      1.970315      4.746855
  N      -4.576800      0.965528      6.333832
  C      -3.668394      1.040679      7.482054
  C      -3.051261      2.435166      7.586653
  N      -2.497151      2.825769      6.262745
  C      -2.441544      4.297453      6.102857
  C      -3.855018      4.837212      5.881359
  C      -1.152439      2.231152      6.028750
  C      -1.135342      1.688790      4.592273
  N      -2.370198      0.933583      4.430597
  H      -3.819176      5.723344      5.221973
  H      -4.301685      5.165322      6.840908
  H      -1.835307      4.506391      5.209823
  H      -1.957616      4.767627      6.976806
  H      -0.238618      1.070923      4.423327
  H      -1.107227      2.526679      3.876307
  H      -1.006861      1.395385      6.726143
  H      -0.354627      2.971995      6.198665
  H      -4.208495      0.823252      8.418557
  H      -2.862189      0.288303      7.383758
  H      -3.843032      3.147550      7.852987
  H      -2.268759      2.469608      8.364053
  C      -5.754259      4.179142      4.434481
  C      -7.021492      4.582938      5.211531
  C      -7.600229      3.339563      5.893794
  O      -7.698811      2.267690      4.935367
  C      -8.794474      2.207351      4.139687
  N      -9.994467      2.342061      4.710993
  C     -11.058067      2.230994      3.898829
  N     -11.054504      2.067071      2.583767
  C      -9.832155      1.976618      1.980897
  C      -9.757675      1.845118      0.582870
  C      -8.492051      1.754940     -0.004728
  C      -7.355659      1.837256      0.771547
  N      -7.357462      1.981126      2.148441
  C      -8.617584      2.028684      2.750790
  C      -2.242676     -0.509405      4.544863
  C      -1.684202     -1.232167      3.288313
  C      -2.741245     -2.073301      2.557482
  O      -2.569245     -2.109167      1.119833
  C      -2.944557     -1.070962      0.387151
  N      -3.357409      0.049865      0.944599
  C      -3.816685      1.020669      0.115450
  N      -3.892226      0.996411     -1.200736
  C      -3.414550     -0.139760     -1.799594
  C      -3.423051     -0.266284     -3.208117
  C      -2.937414     -1.426763     -3.773619
  C      -2.448748     -2.452175     -2.931522
  N      -2.426589     -2.373624     -1.607134
  C      -2.900171     -1.234110     -1.046946
  C      -5.823407      0.271254      6.611052
  C      -5.708032     -1.281487      6.724204
  C      -6.822372     -2.041899      6.017059
  O      -6.578258     -2.026252      4.594408
  C      -7.524182     -1.602869      3.749123
  N      -8.668847     -1.112400      4.186558
  C      -9.604626     -0.797735      3.253197
  N      -9.542729     -1.012169      1.951506
  C      -8.334266     -1.452134      1.480136
  C      -8.123306     -1.624924      0.092508
  C      -6.905676     -2.118008     -0.337341
  C      -5.894155     -2.373814      0.610796
  N      -6.028912     -2.165450      1.916087
  C      -7.238775     -1.731654      2.346651
  H      -5.470606      4.979971      3.722896
  H      -6.017990      3.288763      3.863276
  H      -6.804834      5.341726      5.979456
  H      -7.751084      5.006676      4.504284
  H      -8.578046      3.517780      6.361171
  H      -6.888185      2.973056      6.645114
  H     -12.037464      2.317473      4.381068
  H     -10.678624      1.780097      0.006601
  H      -8.383872      1.601935     -1.078268
  H      -6.367811      1.759316      0.325043
  H      -1.573076     -0.749780      5.391961
  H      -3.239112     -0.911849      4.776935
  H      -0.845557     -1.875545      3.588948
  H      -1.289924     -0.486251      2.584375
  H      -3.760274     -1.726313      2.784840
  H      -2.655293     -3.133432      2.822909
  H      -4.173474      1.927804      0.609589
  H      -3.807757      0.560933     -3.806025
  H      -2.922694     -1.561339     -4.855938
  H      -2.057829     -3.378338     -3.362814
  H      -6.536160      0.530316      5.819200
  H      -6.248309      0.633163      7.566522
  H      -4.750394     -1.616723      6.298006
  H      -5.731370     -1.574090      7.784811
  H      -7.809180     -1.613228      6.238593
  H      -6.814736     -3.103920      6.303757
  H     -10.520729     -0.326339      3.635754
  H      -8.926604     -1.370917     -0.600531
  H      -6.714288     -2.293304     -1.396850
  H      -4.918864     -2.754266      0.290471
  N      -5.274006      1.360661      3.395388
  N      -6.026186      0.982266      2.571193
97
Coordinates from ORCA-job orca E -6531.854897172354
  N      -4.623689      3.782263      5.233829
  Mo     -4.014192      1.953570      4.739762
  N      -4.591530      0.954352      6.318907
  C      -3.691869      1.041750      7.476221
  C      -3.072904      2.434840      7.580495
  N      -2.498200      2.817355      6.260789
  C      -2.433013      4.288401      6.084806
  C      -3.838815      4.835037      5.838618
  C      -1.151345      2.217127      6.039331
  C      -1.124822      1.678665      4.603325
  N      -2.356258      0.920713      4.429890
  H      -3.787344      5.716381      5.173169
  H      -4.293665      5.177228      6.790572
  H      -1.812621      4.479563      5.196813
  H      -1.952198      4.764141      6.958438
  H      -0.227482      1.059000      4.437533
  H      -1.085878      2.517822      3.888673
  H      -1.014607      1.383071      6.741408
  H      -0.355568      2.959060      6.220204
  H      -4.243173      0.829691      8.408488
  H      -2.884417      0.287782      7.395328
  H      -3.863574      3.155243      7.830171
  H      -2.299852      2.472275      8.368403
  C      -5.743069      4.203890      4.388977
  C      -7.004135      4.607658      5.172079
  C      -7.592433      3.368069      5.854290
  O      -7.698738      2.294521      4.892437
  C      -8.803376      2.243105      4.109318
  N      -9.999797      2.361329      4.691092
  C     -11.068274      2.236924      3.882063
  N     -11.072866      2.076524      2.566053
  C      -9.850820      2.001670      1.954593
  C      -9.777803      1.870988      0.557042
  C      -8.511211      1.789253     -0.031458
  C      -7.372111      1.871797      0.743197
  N      -7.375348      2.012776      2.111883
  C      -8.631546      2.061992      2.719032
  C      -2.219942     -0.522497      4.550826
  C      -1.644172     -1.235703      3.298296
  C      -2.694787     -2.090233      2.577579
  O      -2.523591     -2.148603      1.136637
  C      -2.931238     -1.102793      0.427507
  N      -3.350222     -0.003429      1.024969
  C      -3.840695      0.982992      0.234057
  N      -3.945908      0.996214     -1.081350
  C      -3.466151     -0.120174     -1.718418
  C      -3.506867     -0.209675     -3.129338
  C      -3.019461     -1.347924     -3.737802
  C      -2.496316     -2.388837     -2.936419
  N      -2.442049     -2.347719     -1.610351
  C      -2.918204     -1.229307     -1.010325
  C      -5.838820      0.256685      6.581890
  C      -5.704179     -1.286760      6.724671
  C      -6.806011     -2.062373      6.022974
  O      -6.551833     -2.072071      4.597088
  C      -7.504828     -1.660180      3.752239
  N      -8.643553     -1.156613      4.189363
  C      -9.579585     -0.832206      3.257590
  N      -9.518616     -1.032873      1.954258
  C      -8.316320     -1.488957      1.484034
  C      -8.100020     -1.637660      0.092614
  C      -6.887537     -2.131605     -0.342961
  C      -5.881682     -2.422090      0.604618
  N      -6.021989     -2.241329      1.912785
  C      -7.225676     -1.797308      2.347103
  H      -5.448003      5.001089      3.679844
  H      -6.032196      3.328049      3.806866
  H      -6.781631      5.361951      5.944284
  H      -7.732474      5.041302      4.468327
  H      -8.568075      3.553424      6.324310
  H      -6.884878      2.990751      6.605357
  H     -12.046846      2.305766      4.370848
  H     -10.700801      1.799303     -0.016955
  H      -8.403672      1.635449     -1.106635
  H      -6.379284      1.791425      0.299059
  H      -1.559504     -0.751021      5.409624
  H      -3.211734     -0.937740      4.780180
  H      -0.799129     -1.871289      3.602359
  H      -1.250569     -0.486875      2.597096
  H      -3.717104     -1.751987      2.795723
  H      -2.601864     -3.146097      2.860624
  H      -4.203592      1.869861      0.765262
  H      -3.918282      0.627891     -3.696062
  H      -3.029833     -1.454117     -4.824336
  H      -2.104582     -3.296753     -3.406659
  H      -6.543075      0.498895      5.776951
  H      -6.280269      0.636349      7.523965
  H      -4.735227     -1.618029      6.320053
  H      -5.734221     -1.565455      7.790388
  H      -7.798182     -1.636761      6.225821
  H      -6.795628     -3.119292      6.329938
  H     -10.482848     -0.338614      3.641833
  H      -8.895940     -1.352255     -0.597848
  H      -6.690128     -2.281275     -1.406377
  H      -4.907964     -2.800256      0.275879
  N      -5.242728      1.327024      3.425162
  N      -5.985572      0.945870      2.600624
97
Coordinates from ORCA-job orca E -6531.868947535715
  N      -4.626255      3.777574      5.208322
  Mo     -4.012852      1.936131      4.746041
  N      -4.600809      0.937563      6.317600
  C      -3.707471      1.036084      7.480408
  C      -3.092326      2.430341      7.585003
  N      -2.503343      2.810688      6.270428
  C      -2.436812      4.280827      6.082398
  C      -3.838162      4.828010      5.816256
  C      -1.153115      2.211492      6.056878
  C      -1.118104      1.680638      4.619197
  N      -2.342597      0.914835      4.433110
  H      -3.776155      5.706537      5.147554
  H      -4.300321      5.179259      6.762077
  H      -1.805939      4.459972      5.199144
  H      -1.960294      4.762736      6.955430
  H      -0.217853      1.064782      4.451750
  H      -1.074722      2.524191      3.909732
  H      -1.019488      1.377916      6.760468
  H      -0.362491      2.956942      6.248427
  H      -4.265724      0.825773      8.409680
  H      -2.897482      0.283522      7.411935
  H      -3.884043      3.154107      7.822047
  H      -2.327006      2.471942      8.380762
  C      -5.744850      4.220966      4.368737
  C      -7.000986      4.619244      5.162064
  C      -7.597663      3.382019      5.839227
  O      -7.715076      2.313768      4.868529
  C      -8.828608      2.273416      4.097087
  N     -10.020533      2.371326      4.686943
  C     -11.094002      2.239060      3.879990
  N     -11.108234      2.090103      2.563510
  C      -9.887047      2.035711      1.944625
  C      -9.812460      1.914384      0.546571
  C      -8.546069      1.845103     -0.038899
  C      -7.405344      1.926007      0.743298
  N      -7.416001      2.057723      2.097370
  C      -8.664349      2.100790      2.702558
  C      -2.190907     -0.528113      4.549316
  C      -1.603123     -1.225078      3.292553
  C      -2.643980     -2.089285      2.570356
  O      -2.469010     -2.157462      1.123904
  C      -2.898099     -1.116113      0.410318
  N      -3.334180     -0.021481      1.005945
  C      -3.839759      0.956722      0.214042
  N      -3.948032      0.967408     -1.101840
  C      -3.454849     -0.145654     -1.734438
  C      -3.499365     -0.240534     -3.145050
  C      -2.998544     -1.373920     -3.752035
  C      -2.457934     -2.404886     -2.949965
  N      -2.398774     -2.360119     -1.623854
  C      -2.888714     -1.246044     -1.026454
  C      -5.846024      0.232327      6.572478
  C      -5.694936     -1.304415      6.733382
  C      -6.792525     -2.090256      6.041245
  O      -6.545163     -2.104781      4.610093
  C      -7.510493     -1.695810      3.776489
  N      -8.645827     -1.194871      4.224297
  C      -9.587353     -0.857923      3.301796
  N      -9.531095     -1.032126      1.995134
  C      -8.333075     -1.487567      1.514948
  C      -8.117882     -1.601077      0.118891
  C      -6.906673     -2.081210     -0.331061
  C      -5.899935     -2.401836      0.608113
  N      -6.040830     -2.259188      1.920125
  C      -7.241409     -1.820863      2.366915
  H      -5.443295      5.019023      3.664433
  H      -6.055831      3.359502      3.772207
  H      -6.772589      5.366112      5.940439
  H      -7.730397      5.063752      4.465565
  H      -8.570341      3.572554      6.313211
  H      -6.893972      2.990944      6.587029
  H     -12.070191      2.287461      4.376244
  H     -10.735151      1.839556     -0.028325
  H      -8.435614      1.699249     -1.115602
  H      -6.406446      1.849004      0.304992
  H      -1.535410     -0.750578      5.414115
  H      -3.176922     -0.957940      4.776296
  H      -0.751471     -1.853866      3.594533
  H      -1.213713     -0.467565      2.599236
  H      -3.671178     -1.763928      2.780432
  H      -2.540859     -3.142827      2.860912
  H      -4.217157      1.837713      0.745747
  H      -3.925178      0.589146     -3.713189
  H      -3.011842     -1.484522     -4.838306
  H      -2.056413     -3.307773     -3.422226
  H      -6.546314      0.462014      5.760543
  H      -6.297360      0.623699      7.505853
  H      -4.720036     -1.628530      6.337118
  H      -5.722062     -1.577662      7.801221
  H      -7.786899     -1.669562      6.241232
  H      -6.776811     -3.145474      6.354450
  H     -10.483578     -0.361322      3.697841
  H      -8.913534     -1.291029     -0.561732
  H      -6.706972     -2.198058     -1.398431
  H      -4.927062     -2.768378      0.264763
  N      -5.228517      1.286430      3.456326
  N      -5.958442      0.904909      2.636583
97
Coordinates from ORCA-job orca E -6531.881886951452
  N      -4.618975      3.768032      5.174770
  Mo     -3.996542      1.916098      4.749344
  N      -4.601585      0.921015      6.313220
  C      -3.722584      1.030587      7.485856
  C      -3.110880      2.426029      7.589501
  N      -2.502619      2.801196      6.283155
  C      -2.435128      4.269317      6.082561
  C      -3.831336      4.816528      5.789661
  C      -1.148950      2.202311      6.084689
  C      -1.097076      1.674924      4.645665
  N      -2.314118      0.902567      4.443971
  H      -3.755218      5.691662      5.117658
  H      -4.305429      5.177019      6.726377
  H      -1.790571      4.437345      5.207280
  H      -1.968366      4.758707      6.956773
  H      -0.193191      1.062775      4.483541
  H      -1.046187      2.520980      3.939700
  H      -1.022184      1.370127      6.791105
  H      -0.364067      2.950618      6.288531
  H      -4.291797      0.824853      8.409996
  H      -2.910957      0.278673      7.434771
  H      -3.904589      3.153014      7.809035
  H      -2.357368      2.472966      8.396280
  C      -5.728602      4.230475      4.335247
  C      -6.986027      4.627071      5.128734
  C      -7.597229      3.392608      5.795174
  O      -7.724715      2.332974      4.812178
  C      -8.844837      2.307449      4.049025
  N     -10.030614      2.390026      4.644372
  C     -11.110805      2.254309      3.841827
  N     -11.138125      2.114495      2.527206
  C      -9.920265      2.074778      1.900807
  C      -9.847088      1.956630      0.501693
  C      -8.585629      1.893232     -0.082191
  C      -7.441764      1.975715      0.710245
  N      -7.457651      2.102968      2.046023
  C      -8.693158      2.143013      2.647237
  C      -2.152673     -0.539844      4.559064
  C      -1.561987     -1.225061      3.297502
  C      -2.606539     -2.091296      2.584693
  O      -2.446558     -2.161598      1.133430
  C      -2.904915     -1.119260      0.433974
  N      -3.351169     -0.039640      1.047901
  C      -3.886492      0.938316      0.277431
  N      -4.016946      0.962108     -1.036049
  C      -3.516899     -0.136213     -1.688063
  C      -3.585651     -0.217944     -3.098633
  C      -3.077782     -1.336655     -3.726016
  C      -2.505991     -2.366217     -2.944676
  N      -2.423199     -2.334127     -1.620162
  C      -2.920019     -1.234531     -1.002849
  C      -5.844659      0.208442      6.558010
  C      -5.679813     -1.321583      6.743527
  C      -6.770512     -2.118706      6.056080
  O      -6.515977     -2.147629      4.624300
  C      -7.481712     -1.738676      3.790947
  N      -8.610044     -1.222914      4.239048
  C      -9.545271     -0.868632      3.318311
  N      -9.486518     -1.027537      2.010916
  C      -8.296228     -1.501952      1.530628
  C      -8.075549     -1.594709      0.134156
  C      -6.869176     -2.084865     -0.317975
  C      -5.874111     -2.442010      0.620977
  N      -6.021067     -2.321679      1.933874
  C      -7.214940     -1.867238      2.381126
  H      -5.417018      5.029503      3.636529
  H      -6.054645      3.380990      3.724331
  H      -6.755185      5.366929      5.913092
  H      -7.712360      5.082136      4.435573
  H      -8.569377      3.589387      6.267290
  H      -6.902385      2.986292      6.542787
  H     -12.082214      2.287843      4.347662
  H     -10.770031      1.878374     -0.072459
  H      -8.473626      1.748503     -1.159010
  H      -6.440918      1.899101      0.274050
  H      -1.501829     -0.758757      5.428309
  H      -3.135189     -0.979296      4.783284
  H      -0.704952     -1.851211      3.589349
  H      -1.179320     -0.460707      2.608648
  H      -3.633659     -1.769820      2.800645
  H      -2.498275     -3.143971      2.876829
  H      -4.271907      1.803790      0.827227
  H      -4.035750      0.609491     -3.650438
  H      -3.109383     -1.437519     -4.812467
  H      -2.099430     -3.256780     -3.434910
  H      -6.536989      0.421040      5.734731
  H      -6.310702      0.614460      7.478292
  H      -4.697199     -1.640612      6.363118
  H      -5.711966     -1.585517      7.813459
  H      -7.767200     -1.698090      6.241946
  H      -6.756591     -3.170007      6.381549
  H     -10.431609     -0.356057      3.716975
  H      -8.861197     -1.253798     -0.542991
  H      -6.662255     -2.182557     -1.385547
  H      -4.905737     -2.816647      0.273910
  N      -5.207789      1.238006      3.459644
  N      -5.929318      0.853451      2.631512
97
Coordinates from ORCA-job orca E -6531.892312192286
  N      -4.633596      3.760941      5.179119
  Mo     -3.993429      1.905982      4.772000
  N      -4.594844      0.902621      6.329093
  C      -3.718908      1.015270      7.503295
  C      -3.116924      2.414874      7.608087
  N      -2.506422      2.798401      6.305886
  C      -2.450407      4.266240      6.103676
  C      -3.847320      4.806859      5.802878
  C      -1.148404      2.210720      6.105406
  C      -1.089669      1.699392      4.660926
  N      -2.294938      0.913439      4.446848
  H      -3.768528      5.685054      5.134802
  H      -4.326691      5.165432      6.737931
  H      -1.802477      4.435369      5.231281
  H      -1.988865      4.760188      6.978240
  H      -0.178535      1.099829      4.491405
  H      -1.044827      2.554807      3.965787
  H      -1.015980      1.374424      6.805761
  H      -0.372021      2.965106      6.319648
  H      -4.287645      0.806265      8.427450
  H      -2.903500      0.267271      7.454868
  H      -3.915065      3.138063      7.823992
  H      -2.367033      2.466074      8.418250
  C      -5.744567      4.240977      4.356670
  C      -6.999138      4.628442      5.163594
  C      -7.618463      3.394232      5.818573
  O      -7.766147      2.349212      4.821678
  C      -8.893452      2.335099      4.072664
  N     -10.072676      2.400622      4.674334
  C     -11.161647      2.265936      3.877621
  N     -11.202034      2.139972      2.563339
  C      -9.987982      2.118529      1.928863
  C      -9.916801      2.015756      0.525262
  C      -8.662585      1.967152     -0.062523
  C      -7.512739      2.045525      0.738771
  N      -7.532846      2.158314      2.062089
  C      -8.756741      2.187268      2.661529
  C      -2.108876     -0.526516      4.545935
  C      -1.511467     -1.192130      3.274536
  C      -2.537855     -2.074917      2.555348
  O      -2.368874     -2.147322      1.101989
  C      -2.845329     -1.132026      0.371027
  N      -3.331106     -0.046512      0.941780
  C      -3.877087      0.893371      0.129724
  N      -3.982834      0.871302     -1.186401
  C      -3.445152     -0.233642     -1.793089
  C      -3.487499     -0.363537     -3.201425
  C      -2.941527     -1.488975     -3.782960
  C      -2.358148     -2.477386     -2.958287
  N      -2.299425     -2.399128     -1.634577
  C      -2.833634     -1.292714     -1.061582
  C      -5.835284      0.181304      6.567431
  C      -5.668754     -1.349232      6.744736
  C      -6.767789     -2.142063      6.062793
  O      -6.539272     -2.151767      4.624039
  C      -7.515392     -1.734148      3.807338
  N      -8.643176     -1.231469      4.272234
  C      -9.584999     -0.862872      3.364132
  N      -9.532550     -0.990369      2.053232
  C      -8.344935     -1.454702      1.555772
  C      -8.132129     -1.514643      0.156375
  C      -6.923626     -1.983140     -0.312889
  C      -5.923350     -2.360366      0.613013
  N      -6.066567     -2.279115      1.928871
  C      -7.259682     -1.838457      2.392702
  H      -5.435460      5.049717      3.667489
  H      -6.081489      3.405844      3.729110
  H      -6.760946      5.358070      5.955414
  H      -7.729165      5.096010      4.482439
  H      -8.586434      3.595043      6.297492
  H      -6.925733      2.970069      6.557866
  H     -12.127174      2.282824      4.394972
  H     -10.841256      1.940135     -0.047468
  H      -8.552529      1.840555     -1.141409
  H      -6.510265      1.978693      0.299191
  H      -1.453898     -0.742572      5.412758
  H      -3.082745     -0.985024      4.770640
  H      -0.643901     -1.806491      3.559907
  H      -1.142717     -0.414679      2.592969
  H      -3.572328     -1.773902      2.764600
  H      -2.411048     -3.125022      2.849061
  H      -4.297705      1.764495      0.642179
  H      -3.948818      0.433221     -3.787680
  H      -2.952063     -1.626904     -4.865549
  H      -1.921723     -3.372864     -3.412245
  H      -6.525925      0.396030      5.742755
  H      -6.304741      0.585277      7.487240
  H      -4.688135     -1.663411      6.355758
  H      -5.691135     -1.622323      7.812565
  H      -7.761453     -1.723431      6.266728
  H      -6.750697     -3.197515      6.373710
  H     -10.472330     -0.366292      3.779478
  H      -8.923878     -1.161783     -0.507310
  H      -6.718085     -2.049984     -1.382889
  H      -4.954305     -2.717783      0.250806
  N      -5.212420      1.199784      3.485288
  N      -5.923961      0.815111      2.668655
97
Coordinates from ORCA-job orca E -6531.900914289394
  N      -4.619324      3.750612      5.142296
  Mo     -3.970209      1.885778      4.778950
  N      -4.590655      0.892704      6.333954
  C      -3.733184      1.012593      7.519483
  C      -3.130190      2.411537      7.616597
  N      -2.501437      2.783810      6.321210
  C      -2.444249      4.248815      6.106749
  C      -3.834642      4.791401      5.779278
  C      -1.142891      2.192497      6.138097
  C      -1.063666      1.685655      4.692304
  N      -2.262467      0.896934      4.457538
  H      -3.737622      5.667946      5.111145
  H      -4.328054      5.157673      6.704029
  H      -1.782703      4.409054      5.243228
  H      -1.994705      4.750986      6.982842
  H      -0.148150      1.090320      4.531852
  H      -1.009510      2.544742      4.002343
  H      -1.021659      1.355266      6.838996
  H      -0.369659      2.946030      6.366019
  H      -4.313191      0.815428      8.439436
  H      -2.920195      0.261114      7.490756
  H      -3.929148      3.139236      7.812885
  H      -2.392744      2.469349      8.437717
  C      -5.718188      4.248635      4.322002
  C      -6.974209      4.644844      5.125473
  C      -7.613802      3.417675      5.771932
  O      -7.778922      2.381518      4.767689
  C      -8.909600      2.376177      4.029778
  N     -10.084159      2.437453      4.633908
  C     -11.179682      2.296533      3.844222
  N     -11.229461      2.163756      2.532463
  C     -10.019163      2.146579      1.893163
  C      -9.950281      2.028911      0.487346
  C      -8.704046      1.977065     -0.105647
  C      -7.548340      2.067480      0.698872
  N      -7.569888      2.194318      2.014754
  C      -8.785845      2.226035      2.612249
  C      -2.074513     -0.542795      4.548175
  C      -1.488601     -1.201373      3.267743
  C      -2.529382     -2.073586      2.558201
  O      -2.378836     -2.137097      1.104387
  C      -2.875843     -1.118791      0.396331
  N      -3.364756     -0.050477      0.993115
  C      -3.935691      0.896469      0.208750
  N      -4.062684      0.895002     -1.105215
  C      -3.524563     -0.192981     -1.741437
  C      -3.591732     -0.300006     -3.150777
  C      -3.045075     -1.409602     -3.760698
  C      -2.436352     -2.405136     -2.963043
  N      -2.354372     -2.347542     -1.640287
  C      -2.888848     -1.256980     -1.038635
  C      -5.833223      0.171913      6.559847
  C      -5.668387     -1.354717      6.763406
  C      -6.763287     -2.156559      6.085290
  O      -6.521692     -2.188874      4.649589
  C      -7.482605     -1.770428      3.817557
  N      -8.605852     -1.240694      4.264239
  C      -9.525996     -0.858506      3.341054
  N      -9.455189     -0.988896      2.031781
  C      -8.273545     -1.488264      1.553040
  C      -8.041292     -1.555238      0.158300
  C      -6.835094     -2.050867     -0.291031
  C      -5.861979     -2.455422      0.651434
  N      -6.025830     -2.373858      1.964568
  C      -7.213535     -1.899109      2.408044
  H      -5.398743      5.060876      3.640623
  H      -6.060884      3.424560      3.680859
  H      -6.731835      5.369298      5.920537
  H      -7.697971      5.124173      4.445861
  H      -8.580567      3.631095      6.247807
  H      -6.931571      2.977508      6.511205
  H     -12.139681      2.308538      4.370817
  H     -10.876716      1.945191     -0.081313
  H      -8.597345      1.840642     -1.183225
  H      -6.550616      1.997573      0.250750
  H      -1.418980     -0.766492      5.412410
  H      -3.048494     -1.002456      4.771822
  H      -0.619701     -1.820923      3.535930
  H      -1.126242     -0.418502      2.588961
  H      -3.558433     -1.761960      2.780747
  H      -2.410669     -3.126191      2.845272
  H      -4.358121      1.751372      0.744354
  H      -4.072572      0.500735     -3.714788
  H      -3.074467     -1.530262     -4.844582
  H      -1.999284     -3.288292     -3.439019
  H      -6.508769      0.372163      5.718812
  H      -6.321085      0.591513      7.462947
  H      -4.683159     -1.673773      6.390886
  H      -5.700779     -1.613233      7.834190
  H      -7.757299     -1.730440      6.271520
  H      -6.754502     -3.206872      6.412122
  H     -10.410805     -0.345089      3.741484
  H      -8.813417     -1.181862     -0.516626
  H      -6.611305     -2.120140     -1.356763
  H      -4.895951     -2.836517      0.305174
  N      -5.191591      1.153581      3.479113
  N      -5.898480      0.761521      2.657897
97
Coordinates from ORCA-job orca E -6531.910900018269
  N      -4.607546      3.738497      5.109062
  Mo     -3.938083      1.858024      4.811131
  N      -4.579951      0.874437      6.360757
  C      -3.742216      1.004693      7.560006
  C      -3.140753      2.403865      7.646956
  N      -2.492863      2.766116      6.357737
  C      -2.440914      4.229744      6.128809
  C      -3.825694      4.771038      5.770291
  C      -1.130828      2.174971      6.190787
  C      -1.028575      1.679275      4.741853
  N      -2.216701      0.881651      4.476742
  H      -3.707755      5.650296      5.105857
  H      -4.337828      5.141518      6.684745
  H      -1.763141      4.383159      5.274981
  H      -2.006552      4.742621      7.007432
  H      -0.105046      1.094295      4.587422
  H      -0.967238      2.547569      4.062663
  H      -1.019173      1.334497      6.890227
  H      -0.362603      2.929615      6.437359
  H      -4.334623      0.820731      8.475859
  H      -2.929518      0.251003      7.554532
  H      -3.943112      3.135312      7.820671
  H      -2.416425      2.472103      8.480569
  C      -5.700185      4.271754      4.301017
  C      -6.950726      4.668125      5.115372
  C      -7.619528      3.442804      5.735463
  O      -7.818295      2.430579      4.709610
  C      -8.959484      2.433959      3.997485
  N     -10.126451      2.473961      4.608700
  C     -11.233606      2.321231      3.826947
  N     -11.299708      2.186474      2.516951
  C     -10.094500      2.188498      1.869617
  C     -10.030458      2.056677      0.460005
  C      -8.793491      2.017994     -0.139670
  C      -7.624786      2.135386      0.669511
  N      -7.648296      2.276598      1.973498
  C      -8.854977      2.293331      2.570177
  C      -2.015175     -0.557535      4.544102
  C      -1.448246     -1.189063      3.240915
  C      -2.499813     -2.054983      2.536883
  O      -2.365779     -2.102836      1.082836
  C      -2.889828     -1.094628      0.381496
  N      -3.396732     -0.032477      0.974351
  C      -3.994252      0.896538      0.187704
  N      -4.130435      0.880221     -1.123897
  C      -3.578178     -0.201488     -1.754570
  C      -3.657869     -0.323797     -3.159874
  C      -3.096847     -1.428791     -3.764737
  C      -2.461043     -2.404854     -2.965348
  N      -2.366782     -2.331742     -1.645903
  C      -2.915082     -1.245783     -1.049653
  C      -5.827415      0.154598      6.565918
  C      -5.669130     -1.370092      6.789307
  C      -6.762355     -2.176211      6.111706
  O      -6.515828     -2.225633      4.671348
  C      -7.461336     -1.803166      3.825366
  N      -8.586776     -1.255176      4.255564
  C      -9.485743     -0.853640      3.316673
  N      -9.393088     -0.970474      2.008351
  C      -8.211316     -1.499130      1.546199
  C      -7.958689     -1.560317      0.157602
  C      -6.751520     -2.075805     -0.270723
  C      -5.801377     -2.516719      0.685016
  N      -5.987169     -2.449067      1.992346
  C      -7.174142     -1.944808      2.417054
  H      -5.363556      5.106898      3.651688
  H      -6.051927      3.478015      3.621854
  H      -6.694135      5.369345      5.929459
  H      -7.667110      5.181794      4.449828
  H      -8.579478      3.670453      6.219694
  H      -6.946880      2.966159      6.463063
  H     -12.185008      2.316042      4.366603
  H     -10.962119      1.954527     -0.104894
  H      -8.695090      1.875082     -1.218346
  H      -6.627663      2.080639      0.211893
  H      -1.349751     -0.794054      5.398369
  H      -2.983692     -1.029696      4.772052
  H      -0.570224     -1.810698      3.478789
  H      -1.104117     -0.387674      2.572605
  H      -3.527218     -1.745606      2.775318
  H      -2.378256     -3.111927      2.810809
  H      -4.430713      1.749198      0.716077
  H      -4.160338      0.461458     -3.725403
  H      -3.135315     -1.561749     -4.845540
  H      -2.012022     -3.285315     -3.438005
  H      -6.482943      0.346266      5.704332
  H      -6.338603      0.588742      7.452444
  H      -4.679983     -1.697698      6.430205
  H      -5.710459     -1.617860      7.864151
  H      -7.755559     -1.738983      6.287241
  H      -6.761458     -3.225506      6.446988
  H     -10.376520     -0.336003      3.706162
  H      -8.715969     -1.162824     -0.525139
  H      -6.508237     -2.136976     -1.329275
  H      -4.837944     -2.918467      0.353458
  N      -5.149737      1.087471      3.507576
  N      -5.829029      0.682790      2.684192
97
Coordinates from ORCA-job orca E -6531.916556633077
  N      -4.604679      3.730554      5.094154
  Mo     -3.915306      1.845657      4.845046
  N      -4.565662      0.860169      6.390314
  C      -3.741988      0.993722      7.598055
  C      -3.148442      2.397080      7.681608
  N      -2.494018      2.759023      6.394440
  C      -2.454099      4.222674      6.162767
  C      -3.835444      4.755485      5.786553
  C      -1.129306      2.174820      6.234361
  C      -1.006534      1.696704      4.779994
  N      -2.182050      0.888844      4.486461
  H      -3.706380      5.642480      5.134620
  H      -4.364454      5.117198      6.694618
  H      -1.768063      4.381689      5.317832
  H      -2.034970      4.741528      7.045445
  H      -0.074049      1.124638      4.628504
  H      -0.944734      2.575515      4.113198
  H      -1.023033      1.326458      6.925787
  H      -0.367553      2.930856      6.498462
  H      -4.340380      0.813001      8.511344
  H      -2.927880      0.241985      7.602459
  H      -3.955695      3.124585      7.844855
  H      -2.432680      2.475058      8.520933
  C      -5.699104      4.284923      4.299166
  C      -6.943177      4.669481      5.129126
  C      -7.620306      3.436692      5.723258
  O      -7.839585      2.452081      4.673778
  C      -8.993002      2.463491      3.988638
  N     -10.151808      2.491881      4.621334
  C     -11.269487      2.344769      3.856908
  N     -11.352506      2.214850      2.546435
  C     -10.156547      2.225272      1.878649
  C     -10.107321      2.092139      0.467705
  C      -8.879744      2.060708     -0.155060
  C      -7.697256      2.187171      0.632767
  N      -7.708304      2.336434      1.938888
  C      -8.910587      2.339754      2.555529
  C      -1.964118     -0.548424      4.529172
  C      -1.399165     -1.159672      3.214818
  C      -2.437066     -2.037098      2.512411
  O      -2.292817     -2.093945      1.057712
  C      -2.847731     -1.109942      0.338274
  N      -3.394889     -0.054796      0.918603
  C      -4.028099      0.846113      0.115537
  N      -4.163457      0.807113     -1.202445
  C      -3.570334     -0.269041     -1.823001
  C      -3.648891     -0.417277     -3.233935
  C      -3.050138     -1.517352     -3.825002
  C      -2.378179     -2.463230     -3.007093
  N      -2.283382     -2.365769     -1.682613
  C      -2.868257     -1.283979     -1.099043
  C      -5.816610      0.138846      6.572259
  C      -5.674492     -1.385182      6.785924
  C      -6.779862     -2.179837      6.118938
  O      -6.550862     -2.217682      4.680429
  C      -7.492912     -1.790813      3.841558
  N      -8.612407     -1.248908      4.264808
  C      -9.495159     -0.840468      3.321262
  N      -9.387642     -0.940274      2.015017
  C      -8.215385     -1.471307      1.562864
  C      -7.945987     -1.521117      0.177607
  C      -6.744771     -2.029311     -0.242633
  C      -5.821387     -2.485638      0.719041
  N      -6.025798     -2.439249      2.025353
  C      -7.202993     -1.930805      2.440681
  H      -5.356160      5.145541      3.687133
  H      -6.041741      3.519392      3.585131
  H      -6.680433      5.347476      5.961426
  H      -7.655446      5.209641      4.480338
  H      -8.574261      3.664306      6.220791
  H      -6.948581      2.933620      6.433665
  H     -12.212182      2.332151      4.414906
  H     -11.044946      1.987790     -0.080786
  H      -8.798283      1.919708     -1.233098
  H      -6.709867      2.142917      0.153192
  H      -1.290070     -0.789241      5.373892
  H      -2.924196     -1.035724      4.759969
  H      -0.511245     -1.769229      3.440864
  H      -1.073313     -0.349292      2.549527
  H      -3.467167     -1.734796      2.746390
  H      -2.305986     -3.089735      2.795848
  H      -4.506101      1.687899      0.637315
  H      -4.182035      0.344852     -3.813875
  H      -3.087189     -1.669700     -4.909254
  H      -1.900106     -3.338245     -3.467729
  H      -6.455018      0.339486      5.702455
  H      -6.341832      0.565472      7.451864
  H      -4.693825     -1.720251      6.419049
  H      -5.710667     -1.635502      7.858392
  H      -7.767305     -1.743948      6.311859
  H      -6.780644     -3.229217      6.440383
  H     -10.384228     -0.340675      3.702639
  H      -8.683423     -1.118752     -0.508504
  H      -6.484417     -2.074015     -1.300725
  H      -4.862469     -2.885706      0.393604
  N      -5.112866      1.054892      3.536139
  N      -5.779707      0.617942      2.707181
97
Coordinates from ORCA-job orca E -6531.920877000196
  N      -4.602460      3.693361      5.047262
  Mo     -3.897552      1.804479      4.873572
  N      -4.556214      0.844200      6.430050
  C      -3.747858      1.000404      7.642883
  C      -3.158630      2.403310      7.700152
  N      -2.499658      2.738833      6.411423
  C      -2.468590      4.196165      6.155002
  C      -3.845883      4.717449      5.753989
  C      -1.133519      2.154543      6.267802
  C      -0.992165      1.675986      4.817545
  N      -2.158692      0.862518      4.503263
  H      -3.704860      5.599861      5.102894
  H      -4.392213      5.084500      6.647708
  H      -1.774622      4.347339      5.317218
  H      -2.064000      4.732206      7.032544
  H      -0.052139      1.113503      4.677169
  H      -0.929140      2.554946      4.154598
  H      -1.035474      1.308924      6.960834
  H      -0.374977      2.909466      6.537443
  H      -4.353160      0.840483      8.552988
  H      -2.933974      0.250442      7.670676
  H      -3.969367      3.130030      7.841913
  H      -2.449645      2.503449      8.541338
  C      -5.696023      4.257363      4.254678
  C      -6.938065      4.650466      5.080971
  C      -7.642838      3.430934      5.659718
  O      -7.882220      2.471127      4.595313
  C      -9.030213      2.493490      3.908839
  N     -10.187947      2.539511      4.527282
  C     -11.291481      2.404764      3.748620
  N     -11.361804      2.261790      2.437247
  C     -10.167384      2.253896      1.784000
  C     -10.098260      2.107365      0.373304
  C      -8.867077      2.062609     -0.238442
  C      -7.699226      2.186242      0.555695
  N      -7.730561      2.355412      1.872033
  C      -8.940200      2.367289      2.477644
  C      -1.933760     -0.573722      4.518567
  C      -1.384050     -1.165199      3.186067
  C      -2.433886     -2.028719      2.479181
  O      -2.309766     -2.071095      1.024016
  C      -2.881082     -1.088920      0.329132
  N      -3.411826     -0.053902      0.935430
  C      -4.062887      0.850954      0.169068
  N      -4.229192      0.835119     -1.136816
  C      -3.651965     -0.219210     -1.785246
  C      -3.763901     -0.338554     -3.185136
  C      -3.180152     -1.415178     -3.807152
  C      -2.490363     -2.367214     -3.029845
  N      -2.364725     -2.297129     -1.714908
  C      -2.934681     -1.237624     -1.101506
  C      -5.805994      0.121690      6.613724
  C      -5.661954     -1.400595      6.855250
  C      -6.757010     -2.211547      6.184665
  O      -6.502243     -2.272067      4.753121
  C      -7.428252     -1.828034      3.904029
  N      -8.538813     -1.248157      4.328822
  C      -9.410618     -0.801014      3.381477
  N      -9.298587     -0.889657      2.070095
  C      -8.137046     -1.467364      1.615601
  C      -7.866404     -1.517181      0.226574
  C      -6.670750     -2.063240     -0.197149
  C      -5.759278     -2.565919      0.766411
  N      -5.971367     -2.530508      2.078177
  C      -7.138426     -1.977068      2.497375
  H      -5.340587      5.128452      3.672052
  H      -6.027883      3.511644      3.524225
  H      -6.669708      5.314788      5.917492
  H      -7.636215      5.208592      4.437327
  H      -8.593381      3.673130      6.154500
  H      -6.984758      2.907244      6.364238
  H     -12.233522      2.408253      4.294460
  H     -11.023913      2.008933     -0.185163
  H      -8.773042      1.918452     -1.314688
  H      -6.713329      2.135881      0.082369
  H      -1.249556     -0.826831      5.350870
  H      -2.890567     -1.068405      4.749658
  H      -0.493211     -1.778283      3.388100
  H      -1.068447     -0.342742      2.530835
  H      -3.457288     -1.717744      2.728573
  H      -2.309230     -3.084938      2.750288
  H      -4.527732      1.674364      0.712685
  H      -4.309680      0.426764     -3.732477
  H      -3.242481     -1.544534     -4.885184
  H      -2.023496     -3.224031     -3.514674
  H      -6.432032      0.297564      5.730725
  H      -6.347151      0.563831      7.472947
  H      -4.676015     -1.739292      6.502269
  H      -5.708923     -1.633286      7.931337
  H      -7.747645     -1.769310      6.351939
  H      -6.761393     -3.256452      6.523135
  H     -10.300209     -0.278651      3.766474
  H      -8.599078     -1.083292     -0.459732
  H      -6.407202     -2.102160     -1.259021
  H      -4.802635     -2.995943      0.440709
  N      -5.078901      0.982292      3.575203
  N      -5.728354      0.497494      2.757749
97
Coordinates from ORCA-job orca E -6531.924871664041
  N      -4.546916      3.708106      5.003342
  Mo     -3.871490      1.803229      4.892669
  N      -4.575476      0.867317      6.448197
  C      -3.795833      1.024420      7.680549
  C      -3.182536      2.417935      7.732096
  N      -2.493776      2.724664      6.448922
  C      -2.432644      4.179783      6.176729
  C      -3.794937      4.719798      5.738859
  C      -1.137778      2.110270      6.338694
  C      -0.970032      1.636171      4.888641
  N      -2.144012      0.845157      4.532202
  H      -3.622032      5.606378      5.095277
  H      -4.362948      5.090511      6.618406
  H      -1.714833      4.314171      5.352636
  H      -2.040419      4.718942      7.058720
  H      -0.036793      1.059085      4.771852
  H      -0.872902      2.518970      4.230943
  H      -1.079859      1.256992      7.030553
  H      -0.365877      2.845352      6.633229
  H      -4.425969      0.885728      8.578462
  H      -2.994959      0.261349      7.737608
  H      -3.985515      3.159976      7.847185
  H      -2.487673      2.518874      8.587207
  C      -5.626166      4.283026      4.200502
  C      -6.865509      4.693411      5.016192
  C      -7.577846      3.484286      5.605409
  O      -7.813399      2.521347      4.549747
  C      -8.976878      2.518401      3.888452
  N     -10.131610      2.555565      4.529987
  C     -11.257781      2.375020      3.778608
  N     -11.353721      2.186683      2.474807
  C     -10.165206      2.191447      1.796715
  C     -10.130061      1.994957      0.392362
  C      -8.905057      1.963130     -0.242071
  C      -7.717027      2.146958      0.519770
  N      -7.713871      2.363215      1.829958
  C      -8.915043      2.362419      2.461409
  C      -1.945417     -0.595669      4.523747
  C      -1.415810     -1.166486      3.176656
  C      -2.491099     -1.995479      2.464262
  O      -2.358233     -2.029704      1.012458
  C      -2.920921     -1.033003      0.329663
  N      -3.433520      0.008036      0.952695
  C      -4.079343      0.932603      0.201236
  N      -4.253676      0.934480     -1.105954
  C      -3.694240     -0.124738     -1.772567
  C      -3.817000     -0.227398     -3.176493
  C      -3.253776     -1.311316     -3.816484
  C      -2.573280     -2.285972     -3.053149
  N      -2.437316     -2.231043     -1.735221
  C      -2.986740     -1.165672     -1.104643
  C      -5.835100      0.157511      6.602700
  C      -5.689501     -1.360778      6.867238
  C      -6.773667     -2.185511      6.193260
  O      -6.503828     -2.270043      4.761877
  C      -7.427328     -1.851132      3.889292
  N      -8.552103     -1.283038      4.292452
  C      -9.417474     -0.867936      3.329362
  N      -9.285107     -0.974187      2.023141
  C      -8.113802     -1.544989      1.589855
  C      -7.827819     -1.626459      0.208887
  C      -6.621480     -2.168247     -0.192265
  C      -5.719115     -2.638344      0.784422
  N      -5.948220     -2.576699      2.088765
  C      -7.122898     -2.026406      2.486895
  H      -5.249593      5.154706      3.630675
  H      -5.956803      3.542135      3.463183
  H      -6.594629      5.360814      5.847280
  H      -7.554758      5.252531      4.366812
  H      -8.527849      3.733021      6.097265
  H      -6.923077      2.964122      6.312737
  H     -12.196514      2.369942      4.342380
  H     -11.074690      1.849016     -0.144920
  H      -8.834231      1.785630     -1.317735
  H      -6.739452      2.109320      0.026113
  H      -1.261354     -0.879631      5.348290
  H      -2.910734     -1.078249      4.748806
  H      -0.533289     -1.799401      3.358553
  H      -1.092090     -0.334599      2.535235
  H      -3.506352     -1.653553      2.713693
  H      -2.400754     -3.058694      2.730517
  H      -4.527497      1.760041      0.759234
  H      -4.355130      0.554640     -3.712478
  H      -3.325717     -1.428893     -4.897818
  H      -2.122824     -3.149867     -3.551705
  H      -6.433640      0.320161      5.695158
  H      -6.405565      0.611913      7.440280
  H      -4.697534     -1.705065      6.529391
  H      -5.745965     -1.576411      7.947775
  H      -7.770943     -1.746770      6.343068
  H      -6.771964     -3.227339      6.551536
  H     -10.322938     -0.369468      3.697880
  H      -8.557589     -1.224038     -0.489847
  H      -6.346173     -2.231511     -1.244621
  H      -4.755710     -3.065446      0.477050
  N      -5.031712      0.982715      3.578724
  N      -5.655364      0.472185      2.765990
97
Coordinates from ORCA-job orca E -6531.927823706894
  N      -4.550716      3.709999      4.997129
  Mo     -3.879407      1.807549      4.914101
  N      -4.587380      0.860775      6.466859
  C      -3.820802      1.017374      7.707571
  C      -3.211381      2.414424      7.764881
  N      -2.520996      2.723123      6.481391
  C      -2.462512      4.179635      6.214684
  C      -3.822172      4.713192      5.769552
  C      -1.165814      2.111553      6.372892
  C      -0.979040      1.664215      4.914694
  N      -2.145113      0.874232      4.527207
  H      -3.646625      5.616096      5.148281
  H      -4.407287      5.060649      6.647573
  H      -1.738802      4.322949      5.398041
  H      -2.082280      4.718464      7.102996
  H      -0.041689      1.092521      4.801485
  H      -0.876813      2.558126      4.271552
  H      -1.118421      1.243097      7.047587
  H      -0.395596      2.839887      6.690821
  H      -4.459240      0.875200      8.600356
  H      -3.018325      0.255944      7.770327
  H      -4.018022      3.152609      7.878273
  H      -2.520116      2.519688      8.622136
  C      -5.632013      4.287202      4.204666
  C      -6.869066      4.679831      5.033784
  C      -7.574722      3.455391      5.606557
  O      -7.811252      2.519513      4.525290
  C      -8.980157      2.535705      3.877552
  N     -10.125025      2.592846      4.535789
  C     -11.255836      2.442720      3.797861
  N     -11.364105      2.261808      2.494447
  C     -10.184608      2.249302      1.799942
  C     -10.163801      2.063340      0.398328
  C      -8.945423      2.022191     -0.244688
  C      -7.755224      2.194566      0.504064
  N      -7.735558      2.401976      1.809229
  C      -8.929710      2.399247      2.450019
  C      -1.931251     -0.563652      4.493490
  C      -1.397935     -1.116301      3.141773
  C      -2.453619     -1.970691      2.441587
  O      -2.308303     -2.027166      0.990759
  C      -2.895788     -1.052047      0.290668
  N      -3.418723     -0.001217      0.902112
  C      -4.093234      0.900468      0.141230
  N      -4.283082      0.875150     -1.169284
  C      -3.711088     -0.192022     -1.827712
  C      -3.847777     -0.324630     -3.236044
  C      -3.272762     -1.417448     -3.865195
  C      -2.567398     -2.370601     -3.087448
  N      -2.417886     -2.287243     -1.766002
  C      -2.977357     -1.213440     -1.146023
  C      -5.840169      0.135087      6.604742
  C      -5.674581     -1.381111      6.870896
  C      -6.755880     -2.218649      6.206438
  O      -6.492518     -2.306517      4.774841
  C      -7.407999     -1.876602      3.900490
  N      -8.522876     -1.288718      4.296668
  C      -9.367982     -0.844168      3.330222
  N      -9.224261     -0.926168      2.024496
  C      -8.065664     -1.522096      1.599648
  C      -7.770164     -1.582773      0.217807
  C      -6.576478     -2.148766     -0.176117
  C      -5.699633     -2.668597      0.809957
  N      -5.937912     -2.628709      2.114707
  C      -7.097878     -2.050107      2.503690
  H      -5.258534      5.177643      3.657789
  H      -5.951325      3.556350      3.446922
  H      -6.596590      5.337371      5.877214
  H      -7.562882      5.250862      4.393779
  H      -8.522715      3.695660      6.108711
  H      -6.915421      2.917155      6.302799
  H     -12.186075      2.460548      4.372027
  H     -11.109788      1.936401     -0.129750
  H      -8.881537      1.855587     -1.321139
  H      -6.783088      2.162200      0.000711
  H      -1.237038     -0.846031      5.307207
  H      -2.886071     -1.062689      4.723427
  H      -0.501506     -1.727398      3.316895
  H      -1.099594     -0.279561      2.497811
  H      -3.470640     -1.634976      2.680511
  H      -2.353158     -3.025761      2.729095
  H      -4.550648      1.731136      0.696075
  H      -4.405729      0.441654     -3.783774
  H      -3.355158     -1.557592     -4.948753
  H      -2.107724     -3.241139     -3.576061
  H      -6.428533      0.287850      5.689011
  H      -6.429250      0.579359      7.434802
  H      -4.682428     -1.715897      6.526103
  H      -5.719803     -1.593389      7.951930
  H      -7.756249     -1.791310      6.361533
  H      -6.740194     -3.258861      6.569285
  H     -10.267959     -0.331527      3.691848
  H      -8.483362     -1.144809     -0.492561
  H      -6.293478     -2.194979     -1.228829
  H      -4.747468     -3.113251      0.507797
  N      -5.030965      0.989948      3.581881
  N      -5.644471      0.470623      2.765496
97
Coordinates from ORCA-job orca E -6531.930713873958
  N      -4.514691      3.714771      4.971169
  Mo     -3.871235      1.808447      4.937199
  N      -4.597812      0.870346      6.490099
  C      -3.845012      1.027031      7.738814
  C      -3.225006      2.420058      7.793609
  N      -2.527463      2.714663      6.510425
  C      -2.454303      4.168750      6.235869
  C      -3.802827      4.706997      5.772525
  C      -1.178077      2.092172      6.412183
  C      -0.973417      1.662889      4.953143
  N      -2.138279      0.885762      4.535902
  H      -3.613942      5.617392      5.168055
  H      -4.405262      5.044150      6.641637
  H      -1.720066      4.304865      5.429231
  H      -2.083107      4.710800      7.125774
  H      -0.037403      1.086805      4.849500
  H      -0.856395      2.561793      4.321921
  H      -1.150668      1.213756      7.073081
  H      -0.403971      2.805958      6.750700
  H      -4.495004      0.894053      8.623784
  H      -3.049077      0.260477      7.815332
  H      -4.028108      3.162576      7.898171
  H      -2.537244      2.528810      8.652247
  C      -5.592946      4.299057      4.180209
  C      -6.828892      4.694625      5.010781
  C      -7.538169      3.472437      5.583817
  O      -7.782452      2.546434      4.495934
  C      -8.962637      2.553804      3.866482
  N     -10.096707      2.625951      4.541889
  C     -11.239584      2.465219      3.824506
  N     -11.369236      2.256086      2.526981
  C     -10.201106      2.232031      1.813020
  C     -10.204594      2.021381      0.416691
  C      -8.995052      1.980630     -0.242751
  C      -7.795767      2.182874      0.480710
  N      -7.752434      2.409395      1.781488
  C      -8.935342      2.400438      2.441523
  C      -1.922698     -0.552581      4.470770
  C      -1.383527     -1.090260      3.113747
  C      -2.423076     -1.953684      2.404920
  O      -2.262256     -2.009953      0.954372
  C      -2.868517     -1.050996      0.250606
  N      -3.412028     -0.017686      0.860297
  C      -4.106994      0.864993      0.104766
  N      -4.293955      0.842396     -1.201672
  C      -3.695440     -0.202114     -1.858294
  C      -3.821153     -0.325744     -3.261954
  C      -3.219288     -1.394376     -3.891983
  C      -2.500009     -2.333776     -3.119301
  N      -2.360034     -2.259320     -1.801535
  C      -2.944476     -1.207280     -1.180969
  C      -5.851009      0.138771      6.610409
  C      -5.688571     -1.377225      6.869149
  C      -6.773483     -2.215842      6.214324
  O      -6.524550     -2.295271      4.783672
  C      -7.445379     -1.870705      3.915220
  N      -8.562566     -1.299639      4.311208
  C      -9.412642     -0.871266      3.346130
  N      -9.267293     -0.955597      2.042048
  C      -8.108928     -1.538591      1.618366
  C      -7.814531     -1.613368      0.239411
  C      -6.619647     -2.164890     -0.153390
  C      -5.741341     -2.658947      0.830442
  N      -5.980400     -2.613097      2.132276
  C      -7.140283     -2.046740      2.521176
  H      -5.213056      5.195202      3.647541
  H      -5.909141      3.574887      3.414010
  H      -6.550695      5.353084      5.853131
  H      -7.522980      5.269385      4.372228
  H      -8.483069      3.715879      6.090561
  H      -6.877261      2.928946      6.276008
  H     -12.161961      2.501461      4.410386
  H     -11.157717      1.879250     -0.094078
  H      -8.947208      1.796680     -1.316923
  H      -6.830843      2.159405     -0.038290
  H      -1.223017     -0.842116      5.276058
  H      -2.874575     -1.059184      4.698326
  H      -0.478638     -1.690190      3.285246
  H      -1.097551     -0.245443      2.474781
  H      -3.441838     -1.619101      2.630657
  H      -2.321519     -3.005507      2.698765
  H      -4.584252      1.674808      0.663556
  H      -4.391293      0.429138     -3.806070
  H      -3.291858     -1.525451     -4.972438
  H      -2.019828     -3.185090     -3.608317
  H      -6.424030      0.292546      5.688136
  H      -6.453414      0.573268      7.432777
  H      -4.703597     -1.709809      6.511008
  H      -5.723106     -1.590454      7.949033
  H      -7.772765     -1.799888      6.385307
  H      -6.746336     -3.254602      6.569201
  H     -10.315838     -0.373306      3.707574
  H      -8.529376     -1.204312     -0.470397
  H      -6.337775     -2.219727     -1.204032
  H      -4.786666     -3.088880      0.528762
  N      -5.017937      0.990221      3.600918
  N      -5.628123      0.447388      2.796128
97
Coordinates from ORCA-job orca E -6531.933548026791
  N      -4.476175      3.716587      4.941521
  Mo     -3.866121      1.805203      4.959510
  N      -4.621447      0.878890      6.510078
  C      -3.891899      1.039096      7.772059
  C      -3.257979      2.425331      7.824921
  N      -2.543322      2.701313      6.547382
  C      -2.449582      4.152442      6.262550
  C      -3.784533      4.699271      5.771278
  C      -1.199962      2.062155      6.468823
  C      -0.970107      1.647603      5.010164
  N      -2.135120      0.888460      4.558424
  H      -3.579169      5.615608      5.182199
  H      -4.408498      5.028378      6.628004
  H      -1.699352      4.276367      5.468806
  H      -2.090292      4.697750      7.155020
  H      -0.038279      1.062408      4.921990
  H      -0.830329      2.550212      4.390539
  H      -1.198442      1.174746      7.117238
  H      -0.422255      2.758736      6.832383
  H      -4.560167      0.919926      8.644560
  H      -3.104858      0.265792      7.871660
  H      -4.056037      3.175767      7.913273
  H      -2.578623      2.536264      8.689940
  C      -5.546370      4.305909      4.143474
  C      -6.788496      4.705706      4.962397
  C      -7.505368      3.490947      5.540044
  O      -7.751985      2.566789      4.452469
  C      -8.941321      2.566784      3.838704
  N     -10.066859      2.653245      4.526578
  C     -11.220258      2.484114      3.825940
  N     -11.367336      2.250167      2.534575
  C     -10.208555      2.216539      1.805054
  C     -10.232551      1.990529      0.410088
  C      -9.030972      1.956400     -0.268095
  C      -7.823204      2.180944      0.434187
  N      -7.760964      2.414037      1.735972
  C      -8.933759      2.397843      2.415088
  C      -1.931404     -0.551021      4.467326
  C      -1.403168     -1.065374      3.097819
  C      -2.457260     -1.914762      2.388559
  O      -2.290285     -1.978682      0.939041
  C      -2.895295     -1.020459      0.232613
  N      -3.429183      0.018561      0.839715
  C      -4.123418      0.902859      0.086708
  N      -4.316945      0.877583     -1.217806
  C      -3.727788     -0.172364     -1.872518
  C      -3.860535     -0.299610     -3.273980
  C      -3.271092     -1.375566     -3.902742
  C      -2.556667     -2.318641     -3.131065
  N      -2.409108     -2.240444     -1.815493
  C      -2.980860     -1.181099     -1.196008
  C      -5.867668      0.133350      6.611548
  C      -5.680015     -1.377389      6.887545
  C      -6.746535     -2.237790      6.230751
  O      -6.479057     -2.327417      4.804454
  C      -7.395931     -1.898230      3.932380
  N      -8.512949     -1.319660      4.333722
  C      -9.364823     -0.879796      3.371725
  N      -9.219260     -0.957951      2.064888
  C      -8.062558     -1.551707      1.634735
  C      -7.773443     -1.628844      0.253016
  C      -6.581502     -2.198051     -0.146182
  C      -5.701655     -2.707263      0.833961
  N      -5.937563     -2.660704      2.138450
  C      -7.093266     -2.075930      2.534257
  H      -5.158662      5.201787      3.618600
  H      -5.857025      3.585605      3.376097
  H      -6.513220      5.370635      5.796789
  H      -7.478161      5.273669      4.317544
  H      -8.450073      3.741206      6.041223
  H      -6.850391      2.949317      6.235320
  H     -12.137931      2.533152      4.421839
  H     -11.192957      1.836671     -0.085239
  H      -8.997030      1.766271     -1.342384
  H      -6.866332      2.169205     -0.101135
  H      -1.230851     -0.861148      5.265940
  H      -2.887078     -1.055348      4.687684
  H      -0.495933     -1.669391      3.250104
  H      -1.123673     -0.208668      2.470078
  H      -3.471200     -1.556142      2.608435
  H      -2.379237     -2.968785      2.688925
  H      -4.594033      1.714178      0.648201
  H      -4.426855      0.457833     -3.817811
  H      -3.350335     -1.509654     -4.981816
  H      -2.087036     -3.176808     -3.618921
  H      -6.420590      0.264699      5.672866
  H      -6.497561      0.567389      7.413925
  H      -4.686746     -1.696283      6.534948
  H      -5.714784     -1.582070      7.969251
  H      -7.754877     -1.833372      6.385925
  H      -6.706642     -3.272418      6.597557
  H     -10.272220     -0.387061      3.739229
  H      -8.491748     -1.216032     -0.453763
  H      -6.305568     -2.256769     -1.199491
  H      -4.750393     -3.156276      0.527928
  N      -5.001969      0.986916      3.606587
  N      -5.603739      0.435220      2.794760
97
Coordinates from ORCA-job orca E -6531.936048457201
  N      -4.427913      3.715150      4.913481
  Mo     -3.859757      1.799608      4.982858
  N      -4.643700      0.886515      6.530930
  C      -3.935885      1.050472      7.805048
  C      -3.287597      2.429678      7.855973
  N      -2.556704      2.689189      6.583737
  C      -2.442557      4.138371      6.290357
  C      -3.762786      4.690908      5.771091
  C      -1.218679      2.036156      6.522813
  C      -0.963029      1.638575      5.065392
  N      -2.126897      0.896096      4.582946
  H      -3.544295      5.614509      5.198842
  H      -4.409740      5.008724      6.615371
  H      -1.676191      4.250225      5.510027
  H      -2.096465      4.687160      7.185569
  H      -0.035901      1.044574      4.990478
  H      -0.802018      2.545045      4.457991
  H      -1.241329      1.138590      7.156105
  H      -0.440021      2.716381      6.913425
  H      -4.622798      0.946235      8.664834
  H      -3.159390      0.269346      7.928514
  H      -4.079863      3.188346      7.929793
  H      -2.616021      2.541920      8.726422
  C      -5.490562      4.304201      4.105600
  C      -6.741079      4.703841      4.911928
  C      -7.464421      3.493001      5.490895
  O      -7.715069      2.570225      4.402414
  C      -8.908720      2.569928      3.800174
  N     -10.025334      2.683023      4.494858
  C     -11.184169      2.515852      3.805908
  N     -11.343292      2.257288      2.521369
  C     -10.192990      2.198950      1.783561
  C     -10.232379      1.954106      0.391900
  C      -9.039615      1.909929     -0.298330
  C      -7.826492      2.150671      0.385914
  N      -7.748200      2.397026      1.687006
  C      -8.913153      2.382213      2.379678
  C      -1.931859     -0.543366      4.464138
  C      -1.418423     -1.029501      3.079795
  C      -2.483914     -1.870314      2.377111
  O      -2.330071     -1.930669      0.927695
  C      -2.940823     -0.969929      0.229518
  N      -3.452459      0.079015      0.840731
  C      -4.149340      0.968634      0.096676
  N      -4.364249      0.939421     -1.204926
  C      -3.798221     -0.120956     -1.864121
  C      -3.953883     -0.253610     -3.263054
  C      -3.387721     -1.340042     -3.897448
  C      -2.673077     -2.288972     -3.134005
  N      -2.503688     -2.205951     -1.821023
  C      -3.052402     -1.135970     -1.195980
  C      -5.883436      0.128355      6.610372
  C      -5.682553     -1.377936      6.901256
  C      -6.739796     -2.256491      6.253202
  O      -6.466941     -2.357864      4.826606
  C      -7.372566     -1.930406      3.942179
  N      -8.491699     -1.341506      4.326591
  C      -9.328376     -0.897888      3.351698
  N      -9.164919     -0.979587      2.046914
  C      -8.006236     -1.585342      1.634131
  C      -7.699347     -1.669425      0.255772
  C      -6.507499     -2.250785     -0.125631
  C      -5.643587     -2.765858      0.867860
  N      -5.896508     -2.713805      2.169174
  C      -7.052621     -2.116188      2.548198
  H      -5.098464      5.200383      3.585379
  H      -5.793554      3.584442      3.337209
  H      -6.471796      5.376110      5.741361
  H      -7.426550      5.265267      4.258431
  H      -8.408928      3.749558      5.987140
  H      -6.814928      2.950031      6.189306
  H     -12.095422      2.594796      4.404423
  H     -11.196682      1.796335     -0.091404
  H      -9.017588      1.706908     -1.370453
  H      -6.877770      2.141322     -0.160975
  H      -1.227714     -0.872363      5.252123
  H      -2.888717     -1.047007      4.680817
  H      -0.503694     -1.628651      3.205925
  H      -1.158614     -0.159168      2.463095
  H      -3.490568     -1.500456      2.604951
  H      -2.416021     -2.924678      2.674198
  H      -4.598402      1.788887      0.664653
  H      -4.518893      0.508359     -3.800917
  H      -3.485467     -1.477634     -4.975111
  H      -2.221767     -3.156159     -3.626763
  H      -6.414138      0.248048      5.657196
  H      -6.538306      0.558299      7.395737
  H      -4.687694     -1.691578      6.547493
  H      -5.711229     -1.570303      7.986666
  H      -7.753101     -1.862867      6.405245
  H      -6.687324     -3.287975      6.630549
  H     -10.239079     -0.397856      3.705541
  H      -8.405368     -1.253461     -0.465005
  H      -6.219813     -2.314612     -1.176701
  H      -4.693262     -3.225932      0.575088
  N      -4.980583      0.980111      3.615975
  N      -5.571966      0.426136      2.805941
97
Coordinates from ORCA-job orca E -6531.938378276619
  N      -4.378556      3.727171      4.902277
  Mo     -3.860318      1.807390      5.007257
  N      -4.672734      0.897227      6.546587
  C      -3.986341      1.056506      7.832889
  C      -3.323282      2.428191      7.891573
  N      -2.575010      2.680799      6.628586
  C      -2.437987      4.129812      6.338506
  C      -3.741031      4.691787      5.792561
  C      -1.243663      2.013625      6.583872
  C      -0.959847      1.643153      5.125435
  N      -2.121520      0.921520      4.606765
  H      -3.509634      5.625777      5.242880
  H      -4.410741      4.993505      6.625024
  H      -1.654945      4.233626      5.574462
  H      -2.105666      4.675336      7.240986
  H      -0.038715      1.038752      5.060376
  H      -0.775042      2.557917      4.536961
  H      -1.292912      1.101024      7.194229
  H      -0.466110      2.674395      7.009942
  H      -4.692026      0.963646      8.678959
  H      -3.222764      0.265782      7.976201
  H      -4.108536      3.195040      7.955851
  H      -2.660204      2.534563      8.769162
  C      -5.434935      4.321235      4.087853
  C      -6.693877      4.715433      4.886495
  C      -7.418192      3.503063      5.460421
  O      -7.674954      2.586322      4.365288
  C      -8.878332      2.580500      3.782574
  N      -9.987152      2.701578      4.494513
  C     -11.158799      2.527430      3.826950
  N     -11.336153      2.251110      2.548600
  C     -10.194784      2.186072      1.792042
  C     -10.257139      1.929716      0.402348
  C      -9.077253      1.891219     -0.311091
  C      -7.853647      2.146432      0.349562
  N      -7.753063      2.396733      1.648840
  C      -8.904390      2.378003      2.362768
  C      -1.931113     -0.517095      4.456925
  C      -1.417116     -0.973085      3.062413
  C      -2.476669     -1.819128      2.361844
  O      -2.321719     -1.889958      0.912326
  C      -2.945082     -0.942699      0.205719
  N      -3.455697      0.113327      0.805433
  C      -4.167100      0.986558      0.054814
  N      -4.395870      0.934144     -1.244964
  C      -3.831016     -0.133459     -1.893294
  C      -4.000680     -0.290363     -3.289327
  C      -3.435851     -1.383859     -3.912467
  C      -2.708830     -2.317190     -3.140538
  N      -2.526061     -2.211652     -1.830230
  C      -3.072667     -1.133577     -1.216051
  C      -5.901902      0.120861      6.603927
  C      -5.680414     -1.380844      6.895808
  C      -6.722264     -2.277499      6.248774
  O      -6.446362     -2.379323      4.822509
  C      -7.349993     -1.947859      3.939419
  N      -8.467635     -1.358171      4.326666
  C      -9.305332     -0.910647      3.354196
  N      -9.143410     -0.987499      2.048795
  C      -7.986671     -1.594751      1.632797
  C      -7.684204     -1.678580      0.253285
  C      -6.496758     -2.265727     -0.132420
  C      -5.631555     -2.786581      0.858448
  N      -5.880180     -2.734831      2.160960
  C      -7.032476     -2.131321      2.544105
  H      -5.041138      5.221960      3.575464
  H      -5.731587      3.604048      3.311609
  H      -6.430603      5.391410      5.716839
  H      -7.379323      5.273837      4.227569
  H      -8.362148      3.761274      5.957202
  H      -6.770077      2.953845      6.157483
  H     -12.064784      2.616244      4.439857
  H     -11.229924      1.761421     -0.061591
  H      -9.073579      1.682755     -1.382202
  H      -6.916651      2.145727     -0.216474
  H      -1.229313     -0.862316      5.239441
  H      -2.888324     -1.024568      4.662834
  H      -0.492046     -1.558608      3.171772
  H      -1.179199     -0.089149      2.456572
  H      -3.482403     -1.445272      2.584536
  H      -2.410950     -2.870639      2.667792
  H      -4.614412      1.813012      0.616301
  H      -4.574957      0.459990     -3.834158
  H      -3.543999     -1.538962     -4.987540
  H      -2.258793     -3.189739     -3.624386
  H      -6.415041      0.233724      5.640763
  H      -6.578728      0.537646      7.377114
  H      -4.680967     -1.677949      6.538237
  H      -5.702751     -1.571818      7.981183
  H      -7.742990     -1.901132      6.398770
  H      -6.652632     -3.307014      6.627746
  H     -10.215625     -0.413299      3.711303
  H      -8.391247     -1.259814     -0.467177
  H      -6.213471     -2.329922     -1.185375
  H      -4.684108     -3.249274      0.560427
  N      -4.973161      0.996462      3.621380
  N      -5.564820      0.454917      2.803746
97
Coordinates from ORCA-job orca E -6531.940463257867
  N      -4.324362      3.728414      4.884085
  Mo     -3.859643      1.801942      5.030238
  N      -4.700431      0.906926      6.564314
  C      -4.034566      1.068145      7.860839
  C      -3.355605      2.431081      7.919114
  N      -2.587872      2.669465      6.666221
  C      -2.426632      4.116810      6.373472
  C      -3.711610      4.687725      5.797238
  C      -1.264976      1.984906      6.643872
  C      -0.953289      1.629943      5.188569
  N      -2.113017      0.929636      4.638226
  H      -3.466990      5.626822      5.262457
  H      -4.402684      4.980750      6.615277
  H      -1.626639      4.207041      5.625665
  H      -2.107601      4.662432      7.280375
  H      -0.040092      1.012854      5.135466
  H      -0.742476      2.548754      4.614982
  H      -1.343447      1.062949      7.237031
  H      -0.490087      2.627340      7.101705
  H      -4.758183      0.994656      8.694026
  H      -3.286610      0.266894      8.028792
  H      -4.132035      3.208362      7.969392
  H      -2.702412      2.533716      8.804449
  C      -5.372247      4.323663      4.057779
  C      -6.642493      4.718423      4.839028
  C      -7.374904      3.510631      5.408753
  O      -7.635901      2.595655      4.311130
  C      -8.842837      2.587766      3.739923
  N      -9.941906      2.735356      4.455706
  C     -11.120533      2.561586      3.801370
  N     -11.312796      2.260676      2.531553
  C     -10.180490      2.168542      1.769518
  C     -10.259614      1.887903      0.384658
  C      -9.092543      1.833285     -0.342710
  C      -7.860115      2.093746      0.301371
  N      -7.743718      2.360379      1.595530
  C      -8.884175      2.359684      2.322211
  C      -1.931628     -0.508361      4.455592
  C      -1.428102     -0.930004      3.045736
  C      -2.492217     -1.769716      2.346007
  O      -2.344494     -1.840257      0.895975
  C      -2.975375     -0.893209      0.195511
  N      -3.471426      0.167683      0.799304
  C      -4.191336      1.042032      0.056284
  N      -4.440499      0.985202     -1.239958
  C      -3.890981     -0.087762     -1.893311
  C      -4.083653     -0.249479     -3.286084
  C      -3.535225     -1.349568     -3.913413
  C      -2.801135     -2.285112     -3.148448
  N      -2.596544     -2.174733     -1.841800
  C      -3.126802     -1.090141     -1.223572
  C      -5.918553      0.114220      6.603745
  C      -5.677444     -1.381026      6.906990
  C      -6.705145     -2.296359      6.265177
  O      -6.425578     -2.403005      4.838480
  C      -7.323361     -1.970425      3.951022
  N      -8.440672     -1.377577      4.331078
  C      -9.272706     -0.933809      3.353386
  N      -9.106641     -1.017700      2.050353
  C      -7.949636     -1.627252      1.641893
  C      -7.643397     -1.721361      0.265816
  C      -6.457213     -2.312143     -0.112243
  C      -5.595281     -2.824216      0.882647
  N      -5.847368     -2.762620      2.182541
  C      -6.999731     -2.157612      2.558008
  H      -4.974105      5.224019      3.548140
  H      -5.660982      3.605753      3.278587
  H      -6.390671      5.400133      5.668451
  H      -7.321515      5.271398      4.168410
  H      -8.320352      3.775204      5.899429
  H      -6.735046      2.955221      6.109047
  H     -12.015946      2.681041      4.417175
  H     -11.237906      1.716596     -0.065328
  H      -9.103794      1.607689     -1.410545
  H      -6.933216      2.083525     -0.277977
  H      -1.231652     -0.876327      5.228738
  H      -2.891147     -1.015326      4.652013
  H      -0.495571     -1.508426      3.129168
  H      -1.210129     -0.028951      2.456852
  H      -3.495697     -1.388499      2.571789
  H      -2.432515     -2.822506      2.652268
  H      -4.626959      1.872449      0.621929
  H      -4.662583      0.502611     -3.825370
  H      -3.661142     -1.508606     -4.985946
  H      -2.364619     -3.163277     -3.635981
  H      -6.415253      0.215232      5.630075
  H      -6.616518      0.523770      7.362799
  H      -4.674393     -1.665336      6.548430
  H      -5.693934     -1.565202      7.993816
  H      -7.731519     -1.934248      6.410521
  H      -6.621226     -3.323287      6.649076
  H     -10.180840     -0.428778      3.704906
  H      -8.347224     -1.309742     -0.457441
  H      -6.171814     -2.386623     -1.162044
  H      -4.648254     -3.287757      0.589287
  N      -4.965949      0.990164      3.633707
  N      -5.564484      0.456918      2.813094
97
Coordinates from ORCA-job orca E -6531.942313102555
  N      -4.270663      3.738277      4.881075
  Mo     -3.852460      1.806399      5.059243
  N      -4.724002      0.913985      6.579582
  C      -4.083089      1.073550      7.888756
  C      -3.392955      2.430434      7.956774
  N      -2.602491      2.664985      6.717563
  C      -2.423681      4.112375      6.432440
  C      -3.690764      4.688736      5.825630
  C      -1.286207      1.968676      6.717148
  C      -0.940377      1.636622      5.264184
  N      -2.092422      0.956497      4.674315
  H      -3.435750      5.636637      5.312546
  H      -4.406988      4.964194      6.627171
  H      -1.605612      4.198195      5.704769
  H      -2.123703      4.653584      7.348078
  H      -0.033127      1.010482      5.222083
  H      -0.705132      2.562618      4.711704
  H      -1.392460      1.035565      7.287715
  H      -0.519547      2.593951      7.211522
  H      -4.826289      1.013737      8.706548
  H      -3.349762      0.264019      8.078597
  H      -4.162821      3.214339      7.995484
  H      -2.753703      2.526836      8.853266
  C      -5.308668      4.338417      4.043185
  C      -6.592823      4.723915      4.806100
  C      -7.332060      3.515048      5.359496
  O      -7.592911      2.612346      4.251012
  C      -8.804638      2.591881      3.693035
  N      -9.900153      2.742290      4.417673
  C     -11.086114      2.559694      3.777686
  N     -11.289166      2.242498      2.513186
  C     -10.160906      2.147105      1.741335
  C     -10.251050      1.856099      0.359599
  C      -9.091408      1.808699     -0.383919
  C      -7.851548      2.076947      0.244192
  N      -7.725078      2.348904      1.536057
  C      -8.858913      2.348940      2.276331
  C      -1.913699     -0.477700      4.454357
  C      -1.421647     -0.864970      3.029496
  C      -2.482082     -1.712654      2.337089
  O      -2.348779     -1.790283      0.885239
  C      -2.995679     -0.854092      0.185993
  N      -3.472278      0.217066      0.784979
  C      -4.212327      1.077682      0.047621
  N      -4.499395      0.997127     -1.238193
  C      -3.972030     -0.088013     -1.888036
  C      -4.209858     -0.276660     -3.269503
  C      -3.685904     -1.390175     -3.891984
  C      -2.930636     -2.311847     -3.132917
  N      -2.683380     -2.175829     -1.836794
  C      -3.189330     -1.077805     -1.224008
  C      -5.928561      0.097260      6.594058
  C      -5.666015     -1.393869      6.895912
  C      -6.680040     -2.326687      6.257560
  O      -6.403483     -2.428743      4.830242
  C      -7.298275     -1.989420      3.943769
  N      -8.414808     -1.396315      4.321546
  C      -9.241993     -0.946418      3.341792
  N      -9.072126     -1.023535      2.038176
  C      -7.915890     -1.633381      1.631943
  C      -7.605914     -1.722489      0.254795
  C      -6.422477     -2.317985     -0.121288
  C      -5.566547     -2.839209      0.877409
  N      -5.821596     -2.779573      2.178296
  C      -6.971513     -2.170728      2.551146
  H      -4.906228      5.245309      3.548951
  H      -5.580611      3.627532      3.251899
  H      -6.358350      5.403107      5.642338
  H      -7.261908      5.277235      4.126263
  H      -8.279571      3.778155      5.846470
  H      -6.700202      2.948124      6.057636
  H     -11.977401      2.681667      4.404079
  H     -11.234102      1.676183     -0.077000
  H      -9.113950      1.581677     -1.450328
  H      -6.931417      2.072544     -0.348943
  H      -1.212664     -0.866256      5.214840
  H      -2.873400     -0.987518      4.642872
  H      -0.476910     -1.425516      3.085901
  H      -1.235630      0.051224      2.454670
  H      -3.484999     -1.334796      2.568371
  H      -2.415273     -2.763532      2.648357
  H      -4.629167      1.919629      0.607902
  H      -4.803972      0.465481     -3.804056
  H      -3.846967     -1.570758     -4.955867
  H      -2.513950     -3.200519     -3.616927
  H      -6.409404      0.192013      5.612358
  H      -6.648515      0.490036      7.341022
  H      -4.660759     -1.660812      6.532052
  H      -5.674284     -1.578298      7.982057
  H      -7.711454     -1.983254      6.404903
  H      -6.577751     -3.352243      6.637677
  H     -10.150596     -0.447684      3.691780
  H      -8.306119     -1.304399     -0.470597
  H      -6.133975     -2.390763     -1.171794
  H      -4.622684     -3.308614      0.585647
  N      -4.942469      1.003173      3.648612
  N      -5.544246      0.483022      2.824411
97
Coordinates from ORCA-job orca E -6531.943948805318
  N      -4.233195      3.744520      4.883625
  Mo     -3.848229      1.806309      5.087127
  N      -4.739709      0.918946      6.599329
  C      -4.117913      1.079142      7.917355
  C      -3.419250      2.431351      7.989886
  N      -2.613558      2.660588      6.760148
  C      -2.424431      4.107574      6.480542
  C      -3.680470      4.686521      5.854494
  C      -1.303527      1.953724      6.776205
  C      -0.932838      1.635009      5.326165
  N      -2.077723      0.972284      4.705017
  H      -3.421239      5.642719      5.359995
  H      -4.415783      4.944279      6.643729
  H      -1.594624      4.192497      5.766898
  H      -2.138705      4.645595      7.402325
  H      -0.030793      1.000910      5.293519
  H      -0.678630      2.565172      4.789487
  H      -1.431020      1.013974      7.331098
  H      -0.543453      2.565715      7.295339
  H      -4.874639      1.032689      8.723860
  H      -3.396640      0.263389      8.124194
  H      -4.183769      3.220645      8.020055
  H      -2.790251      2.523693      8.894040
  C      -5.263283      4.351045      4.039536
  C      -6.558517      4.728882      4.787178
  C      -7.309980      3.516924      5.315233
  O      -7.571312      2.638318      4.186623
  C      -8.784445      2.615724      3.635194
  N      -9.876465      2.774129      4.362164
  C     -11.064756      2.589065      3.729297
  N     -11.274264      2.257427      2.469367
  C     -10.149879      2.150856      1.694948
  C     -10.246367      1.841452      0.317925
  C      -9.092021      1.782543     -0.430299
  C      -7.848016      2.056507      0.188563
  N      -7.715287      2.345278      1.475908
  C      -8.846090      2.357385      2.221072
  C      -1.901015     -0.456525      4.448919
  C      -1.419610     -0.807478      3.011093
  C      -2.470359     -1.668270      2.323478
  O      -2.337026     -1.753544      0.871819
  C      -2.998533     -0.827286      0.172863
  N      -3.465854      0.249318      0.770910
  C      -4.222412      1.101294      0.039322
  N      -4.534176      1.007888     -1.239968
  C      -4.016644     -0.082390     -1.890569
  C      -4.284386     -0.285222     -3.264958
  C      -3.773001     -1.405656     -3.886170
  C      -3.000528     -2.319039     -3.132596
  N      -2.724838     -2.168939     -1.843132
  C      -3.218246     -1.064759     -1.232059
  C      -5.927535      0.077349      6.597086
  C      -5.633996     -1.407837      6.894422
  C      -6.632958     -2.356059      6.256217
  O      -6.360711     -2.450146      4.828255
  C      -7.261542     -2.000389      3.951787
  N      -8.371549     -1.403336      4.346552
  C      -9.212118     -0.952313      3.379091
  N      -9.062781     -1.034015      2.074044
  C      -7.914399     -1.648649      1.649893
  C      -7.630120     -1.749625      0.270350
  C      -6.453780     -2.351978     -0.124035
  C      -5.579578     -2.863682      0.859292
  N      -5.811608     -2.794067      2.162716
  C      -6.955124     -2.182531      2.553587
  H      -4.855367      5.265791      3.564778
  H      -5.517686      3.649751      3.233457
  H      -6.338786      5.398379      5.635842
  H      -7.215164      5.291693      4.101964
  H      -8.258633      3.778894      5.801444
  H      -6.687758      2.928996      6.006775
  H     -11.950882      2.718187      4.360038
  H     -11.231665      1.655954     -0.111576
  H      -9.120620      1.540920     -1.494171
  H      -6.932739      2.041928     -0.410718
  H      -1.197039     -0.865429      5.195266
  H      -2.860128     -0.971100      4.629763
  H      -0.461940     -1.345953      3.042436
  H      -1.266793      0.122722      2.450574
  H      -3.476209     -1.297825      2.551957
  H      -2.394243     -2.716010      2.642691
  H      -4.632422      1.947890      0.598125
  H      -4.891305      0.451015     -3.794723
  H      -3.957052     -1.598407     -4.944553
  H      -2.594248     -3.213156     -3.615403
  H      -6.399199      0.161940      5.610285
  H      -6.665186      0.452667      7.335090
  H      -4.625315     -1.652275      6.523859
  H      -5.632451     -1.597054      7.979029
  H      -7.670435     -2.031644      6.405919
  H      -6.510745     -3.380622      6.631790
  H     -10.115513     -0.450045      3.743901
  H      -8.344510     -1.334938     -0.440858
  H      -6.183660     -2.434635     -1.176590
  H      -4.638719     -3.332635      0.552917
  N      -4.932008      1.007994      3.670688
  N      -5.540709      0.491492      2.850062
97
Coordinates from ORCA-job orca E -6531.945413347445
  N      -4.190736      3.748433      4.882602
  Mo     -3.841834      1.801903      5.115412
  N      -4.756029      0.926319      6.620177
  C      -4.154393      1.088594      7.946972
  C      -3.443174      2.434315      8.021718
  N      -2.621127      2.652831      6.801022
  C      -2.418026      4.097919      6.522073
  C      -3.662426      4.681231      5.877302
  C      -1.319608      1.931904      6.835222
  C      -0.925742      1.618756      5.391223
  N      -2.064420      0.976113      4.740803
  H      -3.397903      5.644347      5.399694
  H      -4.415571      4.923890      6.653511
  H      -1.576492      4.178484      5.821604
  H      -2.144780      4.635048      7.447798
  H      -0.031515      0.973549      5.371742
  H      -0.649530      2.549678      4.867266
  H      -1.469895      0.988962      7.378720
  H      -0.564072      2.530561      7.374621
  H      -4.924782      1.058585      8.741151
  H      -3.447267      0.265817      8.172235
  H      -4.200139      3.231201      8.040965
  H      -2.824695      2.522944      8.933208
  C      -5.210971      4.363919      4.032924
  C      -6.518292      4.735455      4.760829
  C      -7.285399      3.522095      5.260221
  O      -7.546436      2.669640      4.112702
  C      -8.764281      2.638206      3.573279
  N      -9.851092      2.803583      4.308342
  C     -11.045803      2.610524      3.689697
  N     -11.266546      2.265518      2.434991
  C     -10.148079      2.149217      1.651666
  C     -10.256850      1.821032      0.280587
  C      -9.108690      1.749359     -0.475910
  C      -7.857781      2.024150      0.129026
  N      -7.713532      2.329825      1.410048
  C      -8.839036      2.360121      2.163788
  C      -1.896334     -0.446212      4.445130
  C      -1.438807     -0.761858      2.991757
  C      -2.487245     -1.631896      2.311673
  O      -2.360902     -1.714440      0.859694
  C      -3.034840     -0.793167      0.164814
  N      -3.493869      0.287655      0.762643
  C      -4.266027      1.131973      0.037958
  N      -4.602066      1.027645     -1.233615
  C      -4.095187     -0.067378     -1.884264
  C      -4.392984     -0.283543     -3.249475
  C      -3.894873     -1.410830     -3.868703
  C      -3.106117     -2.316361     -3.122347
  N      -2.801819     -2.152907     -1.841513
  C      -3.281877     -1.042520     -1.232810
  C      -5.927877      0.062653      6.596716
  C      -5.611563     -1.416686      6.899954
  C      -6.599680     -2.381178      6.266850
  O      -6.328866     -2.478512      4.836684
  C      -7.221713     -2.019841      3.955380
  N      -8.330109     -1.416079      4.343528
  C      -9.160069     -0.957483      3.370641
  N      -9.001128     -1.033513      2.066046
  C      -7.853888     -1.654481      1.648763
  C      -7.560602     -1.751758      0.269247
  C      -6.386913     -2.363093     -0.117263
  C      -5.524943     -2.886824      0.873531
  N      -5.764322     -2.817599      2.176785
  C      -6.905844     -2.198729      2.559617
  H      -4.794339      5.285294      3.579977
  H      -5.445994      3.674157      3.211375
  H      -6.314884      5.392927      5.622251
  H      -7.158582      5.309501      4.070192
  H      -8.234588      3.783003      5.746143
  H      -6.674183      2.912955      5.942994
  H     -11.924597      2.747189      4.328082
  H     -11.246716      1.631728     -0.137688
  H      -9.146900      1.494596     -1.536541
  H      -6.947790      1.995311     -0.477742
  H      -1.184658     -0.880443      5.169787
  H      -2.856368     -0.961030      4.624535
  H      -0.468623     -1.280040      2.991034
  H      -1.321285      0.182752      2.445980
  H      -3.495350     -1.269641      2.544681
  H      -2.401173     -2.678842      2.631786
  H      -4.668894      1.982770      0.594925
  H      -5.012090      0.447113     -3.773286
  H      -4.102185     -1.615248     -4.919742
  H      -2.711139     -3.216022     -3.603009
  H      -6.384402      0.136454      5.601910
  H      -6.685351      0.424636      7.321516
  H      -4.601549     -1.649294      6.525959
  H      -5.602157     -1.601338      7.986502
  H      -7.641150     -2.069531      6.417482
  H      -6.461707     -3.403807      6.646075
  H     -10.063122     -0.449183      3.729049
  H      -8.267530     -1.328275     -0.446348
  H      -6.109691     -2.445629     -1.169149
  H      -4.588955     -3.368008      0.575205
  N      -4.919952      1.008345      3.695293
  N      -5.541312      0.489914      2.879528
97
Coordinates from ORCA-job orca E -6531.946754339970
  N      -4.163917      3.762400      4.895457
  Mo     -3.833631      1.807379      5.138161
  N      -4.762394      0.931825      6.634455
  C      -4.176480      1.091974      7.968343
  C      -3.459859      2.434652      8.051842
  N      -2.626306      2.652299      6.838783
  C      -2.416438      4.097127      6.565101
  C      -3.655157      4.682684      5.912372
  C      -1.330277      1.923060      6.884354
  C      -0.917233      1.616712      5.445135
  N      -2.049382      0.989638      4.769948
  H      -3.391581      5.654695      5.452550
  H      -4.420521      4.906650      6.681988
  H      -1.567671      4.179230      5.873074
  H      -2.152324      4.631521      7.495179
  H      -0.028952      0.963109      5.437197
  H      -0.623452      2.549208      4.932378
  H      -1.496320      0.976774      7.418071
  H      -0.578291      2.512330      7.439783
  H      -4.957463      1.068223      8.752653
  H      -3.477367      0.265133      8.202970
  H      -4.213147      3.234818      8.066648
  H      -2.849269      2.518144      8.969141
  C      -5.177732      4.388664      4.046695
  C      -6.496621      4.744384      4.759493
  C      -7.273129      3.523826      5.222835
  O      -7.533366      2.705907      4.052047
  C      -8.758288      2.661374      3.529710
  N      -9.835191      2.833118      4.276107
  C     -11.036287      2.635291      3.673080
  N     -11.273304      2.279092      2.424415
  C     -10.164981      2.154984      1.628897
  C     -10.290530      1.816579      0.261911
  C      -9.149269      1.742725     -0.507716
  C      -7.890248      2.023221      0.079729
  N      -7.730387      2.337727      1.356273
  C      -8.849062      2.372346      2.123839
  C      -1.884023     -0.424302      4.437920
  C      -1.444901     -0.705993      2.972672
  C      -2.474825     -1.604909      2.302540
  O      -2.342791     -1.694108      0.850758
  C      -3.031877     -0.789258      0.147880
  N      -3.505205      0.291371      0.735999
  C      -4.286193      1.120202      0.002037
  N      -4.619415      1.001180     -1.269542
  C      -4.099280     -0.094138     -1.909085
  C      -4.396661     -0.327476     -3.271490
  C      -3.887003     -1.456436     -3.878107
  C      -3.086814     -2.344990     -3.122924
  N      -2.782096     -2.164597     -1.844248
  C      -3.274615     -1.053286     -1.247463
  C      -5.915017      0.042298      6.594133
  C      -5.569862     -1.432745      6.884889
  C      -6.551714     -2.409951      6.259846
  O      -6.301128     -2.500859      4.825799
  C      -7.203313     -2.027814      3.961553
  N      -8.299378     -1.416823      4.372630
  C      -9.142852     -0.946319      3.416981
  N      -9.008486     -1.018602      2.109430
  C      -7.874371     -1.648113      1.668706
  C      -7.610059     -1.746212      0.283405
  C      -6.449778     -2.367937     -0.127227
  C      -5.571787     -2.899342      0.845893
  N      -5.783670     -2.830102      2.154314
  C      -6.913320     -2.203269      2.560352
  H      -4.756831      5.319829      3.618862
  H      -5.393008      3.715299      3.207190
  H      -6.310206      5.384216      5.636326
  H      -7.123671      5.331654      4.069962
  H      -8.221764      3.775929      5.713560
  H      -6.668369      2.893257      5.890201
  H     -11.905343      2.776169      4.321134
  H     -11.285534      1.625375     -0.142829
  H      -9.198886      1.483290     -1.566562
  H      -6.985850      1.990215     -0.537439
  H      -1.162889     -0.877232      5.141834
  H      -2.841676     -0.944461      4.616534
  H      -0.456712     -1.188453      2.945249
  H      -1.374657      0.248319      2.436096
  H      -3.491189     -1.262463      2.531050
  H      -2.367034     -2.647163      2.632098
  H      -4.699233      1.973122      0.548460
  H      -5.024862      0.390724     -3.802163
  H      -4.094479     -1.674934     -4.926164
  H      -2.683171     -3.246178     -3.592945
  H      -6.366977      0.113798      5.597740
  H      -6.684187      0.381928      7.316778
  H      -4.561565     -1.646414      6.495761
  H      -5.542308     -1.623904      7.970022
  H      -7.595540     -2.114709      6.426023
  H      -6.392079     -3.431582      6.633013
  H     -10.037355     -0.438498      3.793616
  H      -8.329204     -1.315719     -0.415766
  H      -6.194733     -2.452509     -1.184602
  H      -4.644781     -3.386668      0.529094
  N      -4.910313      1.022930      3.715503
  N      -5.543963      0.507923      2.907227
97
Coordinates from ORCA-job orca E -6531.947998673820
  N      -4.138005      3.773757      4.916468
  Mo     -3.823872      1.811910      5.167746
  N      -4.767668      0.935910      6.655588
  C      -4.198122      1.092377      7.996643
  C      -3.476155      2.431749      8.089946
  N      -2.631691      2.648417      6.883964
  C      -2.413437      4.092338      6.613374
  C      -3.645885      4.681057      5.952861
  C      -1.340830      1.911041      6.939621
  C      -0.909218      1.610675      5.504955
  N      -2.036557      0.999421      4.807662
  H      -3.381644      5.660622      5.509527
  H      -4.421490      4.890773      6.716779
  H      -1.558694      4.172851      5.928364
  H      -2.156154      4.625841      7.546166
  H      -0.027934      0.947373      5.508965
  H      -0.597160      2.543527      5.002298
  H      -1.521122      0.962213      7.464586
  H      -0.591022      2.491073      7.509075
  H      -4.990351      1.072177      8.770031
  H      -3.506313      0.261623      8.239751
  H      -4.225734      3.235132      8.100722
  H      -2.872394      2.510310      9.012102
  C      -5.143760      4.412550      4.068037
  C      -6.475433      4.751049      4.763693
  C      -7.266148      3.521129      5.177439
  O      -7.523866      2.748375      3.975838
  C      -8.751905      2.695460      3.464740
  N      -9.823641      2.865563      4.220202
  C     -11.027468      2.661292      3.627179
  N     -11.271898      2.299948      2.382125
  C     -10.169652      2.173010      1.578396
  C     -10.305931      1.820950      0.215715
  C      -9.170281      1.733271     -0.558201
  C      -7.908468      2.018737      0.017481
  N      -7.737988      2.349777      1.289352
  C      -8.851336      2.394765      2.063106
  C      -1.875472     -0.404195      4.433384
  C      -1.467647     -0.644963      2.952226
  C      -2.479393     -1.575220      2.297415
  O      -2.358338     -1.666898      0.845019
  C      -3.065784     -0.776616      0.142307
  N      -3.543198      0.305648      0.724244
  C      -4.334208      1.121558     -0.011508
  N      -4.678194      0.985403     -1.279127
  C      -4.159132     -0.115250     -1.910610
  C      -4.470977     -0.369937     -3.266405
  C      -3.961650     -1.504270     -3.864127
  C      -3.146593     -2.376432     -3.107909
  N      -2.827663     -2.175662     -1.835400
  C      -3.320803     -1.059052     -1.246794
  C      -5.900459      0.022437      6.595064
  C      -5.527253     -1.447471      6.872153
  C      -6.497808     -2.436671      6.248853
  O      -6.254208     -2.520939      4.813759
  C      -7.154172     -2.031026      3.957650
  N      -8.241120     -1.410626      4.379111
  C      -9.086924     -0.928166      3.431225
  N      -8.962606     -0.998556      2.122357
  C      -7.838178     -1.639746      1.671498
  C      -7.588100     -1.743649      0.284458
  C      -6.440438     -2.382673     -0.135694
  C      -5.558025     -2.921810      0.828451
  N      -5.755359     -2.846169      2.137936
  C      -6.875205     -2.205775      2.554159
  H      -4.717915      5.353738      3.666711
  H      -5.340912      3.756944      3.209556
  H      -6.305035      5.367781      5.660920
  H      -7.087191      5.358749      4.077329
  H      -8.215004      3.763930      5.670455
  H      -6.671378      2.862963      5.828415
  H     -11.893926      2.797622      4.282980
  H     -11.302957      1.627039     -0.180130
  H      -9.226457      1.459427     -1.612991
  H      -7.007973      1.974127     -0.603146
  H      -1.139199     -0.875598      5.108748
  H      -2.828249     -0.931394      4.616432
  H      -0.461057     -1.083341      2.887043
  H      -1.456567      0.318747      2.429339
  H      -3.501776     -1.259236      2.534618
  H      -2.341644     -2.612443      2.629869
  H      -4.744612      1.980368      0.527342
  H      -5.109807      0.336337     -3.798418
  H      -4.181175     -1.739196     -4.906697
  H      -2.742434     -3.281980     -3.570517
  H      -6.344143      0.095418      5.595687
  H      -6.683162      0.337214      7.314428
  H      -4.518487     -1.642653      6.472334
  H      -5.486857     -1.644937      7.955424
  H      -7.545238     -2.157822      6.423723
  H      -6.318796     -3.456189      6.615871
  H      -9.974928     -0.414498      3.815619
  H      -8.309320     -1.305782     -0.407012
  H      -6.198769     -2.474869     -1.194493
  H      -4.640990     -3.424445      0.504700
  N      -4.898704      1.033748      3.741839
  N      -5.541834      0.518293      2.943446
97
Coordinates from ORCA-job orca E -6531.949223372830
  N      -4.112296      3.778539      4.919438
  Mo     -3.817152      1.809863      5.185959
  N      -4.774264      0.949315      6.674828
  C      -4.214587      1.106818      8.019323
  C      -3.479693      2.438201      8.110955
  N      -2.628728      2.639633      6.907724
  C      -2.392533      4.078836      6.626632
  C      -3.618111      4.677196      5.961233
  C      -1.347844      1.885672      6.974217
  C      -0.907906      1.574708      5.545974
  N      -2.038103      0.982549      4.837581
  H      -3.346525      5.657452      5.523192
  H      -4.395014      4.890168      6.724065
  H      -1.535805      4.143673      5.942012
  H      -2.130801      4.617851      7.555105
  H      -0.039406      0.894728      5.564607
  H      -0.572761      2.499735      5.043773
  H      -1.544653      0.941351      7.501121
  H      -0.592621      2.455771      7.546370
  H      -5.014516      1.097351      8.784243
  H      -3.532995      0.270146      8.272982
  H      -4.220635      3.250017      8.115160
  H      -2.877645      2.514062      9.033990
  C      -5.111438      4.429362      4.074387
  C      -6.450541      4.760964      4.758206
  C      -7.254681      3.528732      5.135251
  O      -7.519522      2.793791      3.912270
  C      -8.757619      2.723310      3.426870
  N      -9.817100      2.898754      4.199364
  C     -11.030716      2.684324      3.628394
  N     -11.295143      2.311390      2.391522
  C     -10.206379      2.174534      1.571170
  C     -10.367982      1.805248      0.215187
  C      -9.244877      1.702972     -0.575252
  C      -7.974263      1.991896     -0.023563
  N      -7.779619      2.340675      1.241002
  C      -8.879292      2.401463      2.031657
  C      -1.889687     -0.411287      4.424292
  C      -1.505965     -0.607291      2.931219
  C      -2.491691     -1.565555      2.277910
  O      -2.361236     -1.652163      0.826955
  C      -3.080725     -0.774485      0.121218
  N      -3.593990      0.291069      0.703124
  C      -4.384443      1.098680     -0.042556
  N      -4.699160      0.967053     -1.319399
  C      -4.147498     -0.118596     -1.947534
  C      -4.426778     -0.368613     -3.311543
  C      -3.883115     -1.487465     -3.906793
  C      -3.065956     -2.349804     -3.140784
  N      -2.776560     -2.153265     -1.860893
  C      -3.304624     -1.051424     -1.273631
  C      -5.895262      0.024830      6.605756
  C      -5.506401     -1.440792      6.880277
  C      -6.474838     -2.441822      6.272583
  O      -6.245507     -2.538228      4.834347
  C      -7.146974     -2.041592      3.982696
  N      -8.225711     -1.412206      4.411033
  C      -9.071716     -0.920428      3.468678
  N      -8.953784     -0.988571      2.158693
  C      -7.838080     -1.640030      1.701311
  C      -7.594973     -1.742901      0.311307
  C      -6.456333     -2.390685     -0.116705
  C      -5.573816     -2.938902      0.841905
  N      -5.763741     -2.864336      2.154052
  C      -6.876434     -2.216611      2.577767
  H      -4.678651      5.373194      3.688487
  H      -5.302876      3.786337      3.204979
  H      -6.287055      5.359633      5.668571
  H      -7.051432      5.384763      4.076915
  H      -8.200650      3.768608      5.635399
  H      -6.666301      2.849009      5.770089
  H     -11.887634      2.827740      4.294542
  H     -11.372424      1.609056     -0.161436
  H      -9.318346      1.414548     -1.625331
  H      -7.082870      1.933374     -0.655183
  H      -1.143142     -0.903372      5.073979
  H      -2.840903     -0.941839      4.607021
  H      -0.482344     -0.999206      2.835107
  H      -1.549969      0.366374      2.426768
  H      -3.523981     -1.277832      2.512623
  H      -2.326559     -2.598798      2.610752
  H      -4.820039      1.946534      0.494758
  H      -5.068324      0.329737     -3.851455
  H      -4.077478     -1.717543     -4.955325
  H      -2.633864     -3.243407     -3.601146
  H      -6.335244      0.098831      5.604848
  H      -6.684483      0.326638      7.324430
  H      -4.501131     -1.630628      6.468655
  H      -5.450340     -1.634638      7.964303
  H      -7.522072     -2.169678      6.457983
  H      -6.281778     -3.457031      6.645978
  H      -9.952267     -0.397504      3.858147
  H      -8.313194     -1.294420     -0.377521
  H      -6.221096     -2.480595     -1.179764
  H      -4.662871     -3.447143      0.511295
  N      -4.902886      1.033660      3.764163
  N      -5.563661      0.519351      2.980549
97
Coordinates from ORCA-job orca E -6531.950389003769
  N      -4.087052      3.795056      4.944465
  Mo     -3.800832      1.823057      5.211341
  N      -4.776170      0.960159      6.690859
  C      -4.231457      1.110561      8.042092
  C      -3.489981      2.437248      8.146043
  N      -2.628293      2.636737      6.949976
  C      -2.379508      4.073990      6.670785
  C      -3.597335      4.680703      5.999341
  C      -1.353934      1.872517      7.025659
  C      -0.898156      1.561120      5.601579
  N      -2.028578      0.988016      4.876704
  H      -3.318863      5.665331      5.574432
  H      -4.377911      4.890397      6.760124
  H      -1.519516      4.130850      5.989936
  H      -2.117998      4.612664      7.600021
  H      -0.041804      0.865962      5.632643
  H      -0.539009      2.481444      5.106244
  H      -1.564537      0.928457      7.547733
  H      -0.598048      2.433497      7.607455
  H      -5.042316      1.100588      8.795768
  H      -3.557037      0.269626      8.301897
  H      -4.225296      3.253769      8.147055
  H      -2.893193      2.506745      9.073263
  C      -5.076765      4.459400      4.100208
  C      -6.427499      4.769204      4.771307
  C      -7.237975      3.526293      5.095038
  O      -7.503880      2.841663      3.842880
  C      -8.749228      2.749950      3.381711
  N      -9.795500      2.924914      4.171314
  C     -11.017733      2.702100      3.622410
  N     -11.302674      2.320662      2.393587
  C     -10.227864      2.179196      1.556026
  C     -10.414458      1.797715      0.206425
  C      -9.305249      1.692907     -0.605641
  C      -8.026296      1.991083     -0.080603
  N      -7.809001      2.349823      1.178260
  C      -8.892826      2.414876      1.989534
  C      -1.886638     -0.392634      4.420404
  C      -1.537576     -0.544408      2.914681
  C      -2.494131     -1.540127      2.275134
  O      -2.376317     -1.630811      0.823361
  C      -3.116919     -0.775679      0.112480
  N      -3.659904      0.280702      0.684493
  C      -4.456743      1.069328     -0.073565
  N      -4.756560      0.922754     -1.352755
  C      -4.181431     -0.157694     -1.968312
  C      -4.443534     -0.423712     -3.333514
  C      -3.873020     -1.534983     -3.917459
  C      -3.045104     -2.375028     -3.139287
  N      -2.770761     -2.163459     -1.858695
  C      -3.326045     -1.068219     -1.281891
  C      -5.884508      0.020908      6.602960
  C      -5.477625     -1.441849      6.860390
  C      -6.438075     -2.454388      6.258640
  O      -6.220493     -2.552710      4.819652
  C      -7.122028     -2.044987      3.974973
  N      -8.192355     -1.407794      4.410646
  C      -9.037485     -0.903002      3.474591
  N      -8.926080     -0.965947      2.163320
  C      -7.820825     -1.628128      1.698650
  C      -7.587232     -1.732959      0.307198
  C      -6.462280     -2.398435     -0.128500
  C      -5.580801     -2.959226      0.823594
  N      -5.760065     -2.880143      2.136337
  C      -6.861663     -2.218889      2.567893
  H      -4.641667      5.411805      3.737114
  H      -5.258006      3.834644      3.214855
  H      -6.276939      5.341113      5.701470
  H      -7.018956      5.412873      4.099897
  H      -8.184056      3.752051      5.600895
  H      -6.655147      2.821746      5.708785
  H     -11.863726      2.850993      4.299147
  H     -11.426101      1.595541     -0.148636
  H      -9.397152      1.394664     -1.651209
  H      -7.144518      1.930486     -0.726938
  H      -1.125713     -0.899991      5.040072
  H      -2.832471     -0.930365      4.608202
  H      -0.498219     -0.880894      2.780709
  H      -1.648442      0.433998      2.428914
  H      -3.533262     -1.288875      2.522388
  H      -2.288647     -2.566257      2.609302
  H      -4.908626      1.914857      0.453847
  H      -5.093489      0.258074     -3.883705
  H      -4.053728     -1.775623     -4.966513
  H      -2.590395     -3.262156     -3.590828
  H      -6.321043      0.104871      5.601437
  H      -6.681571      0.299439      7.322678
  H      -4.473562     -1.618064      6.438589
  H      -5.408801     -1.640782      7.942177
  H      -7.487053     -2.196083      6.453366
  H      -6.228091     -3.465938      6.630208
  H      -9.910263     -0.373854      3.870423
  H      -8.301661     -1.274707     -0.377786
  H      -6.238713     -2.494275     -1.192387
  H      -4.680653     -3.482246      0.486386
  N      -4.886249      1.053082      3.783296
  N      -5.557746      0.542493      3.005964
97
Coordinates from ORCA-job orca E -6531.951478635499
  N      -4.064671      3.800049      4.954468
  Mo     -3.796491      1.826661      5.229250
  N      -4.786786      0.976776      6.709036
  C      -4.248733      1.127675      8.062559
  C      -3.492616      2.445352      8.163862
  N      -2.623894      2.626426      6.970599
  C      -2.353073      4.058127      6.681894
  C      -3.562054      4.679904      6.008230
  C      -1.361933      1.842792      7.056434
  C      -0.901737      1.516605      5.637315
  N      -2.039803      0.968044      4.905646
  H      -3.270147      5.661119      5.584663
  H      -4.338232      4.902248      6.769935
  H      -1.494085      4.094333      5.998552
  H      -2.080697      4.600042      7.605908
  H      -0.063619      0.799882      5.678971
  H      -0.514273      2.425352      5.142157
  H      -1.589986      0.904882      7.581713
  H      -0.600166      2.393421      7.639217
  H      -5.065254      1.128146      8.809762
  H      -3.585098      0.280894      8.331855
  H      -4.216533      3.272224      8.157702
  H      -2.897285      2.511528      9.092058
  C      -5.047030      4.475064      4.110296
  C      -6.403657      4.776469      4.775021
  C      -7.225460      3.531724      5.058285
  O      -7.504131      2.890123      3.784685
  C      -8.757856      2.776941      3.352141
  N      -9.790702      2.950308      4.160817
  C     -11.023557      2.720685      3.637835
  N     -11.331178      2.331606      2.416923
  C     -10.270355      2.183881      1.560626
  C     -10.483144      1.787142      0.219795
  C      -9.391718      1.666447     -0.613217
  C      -8.103287      1.965891     -0.116453
  N      -7.861177      2.339944      1.133957
  C      -8.927104      2.422543      1.964909
  C      -1.910992     -0.399670      4.405762
  C      -1.580805     -0.504750      2.893136
  C      -2.499515     -1.532170      2.251233
  O      -2.374735     -1.622675      0.800679
  C      -3.129119     -0.784538      0.085367
  N      -3.715069      0.248359      0.657545
  C      -4.517889      1.023394     -0.108848
  N      -4.788123      0.882089     -1.394994
  C      -4.173108     -0.176122     -2.009158
  C      -4.401361     -0.434606     -3.382065
  C      -3.790121     -1.523205     -3.966117
  C      -2.954612     -2.349219     -3.179401
  N      -2.710784     -2.144152     -1.892049
  C      -3.306332     -1.070701     -1.315255
  C      -5.889616      0.031547      6.615464
  C      -5.471880     -1.428652      6.870580
  C      -6.427140     -2.452152      6.279978
  O      -6.214085     -2.561153      4.841312
  C      -7.110236     -2.044494      3.996698
  N      -8.177689     -1.402157      4.430765
  C      -9.015420     -0.886843      3.493976
  N      -8.900173     -0.944849      2.182627
  C      -7.799725     -1.614217      1.719282
  C      -7.563364     -1.718804      0.328207
  C      -6.445932     -2.397622     -0.106328
  C      -5.573059     -2.970139      0.847260
  N      -5.753624     -2.888503      2.159551
  C      -6.848758     -2.216625      2.589269
  H      -4.608405      5.429611      3.758691
  H      -5.228096      3.860829      3.217316
  H      -6.257671      5.325435      5.719833
  H      -6.986431      5.438958      4.113638
  H      -8.168311      3.753085      5.572721
  H      -6.649074      2.801993      5.650010
  H     -11.859401      2.869510      4.331872
  H     -11.501688      1.583464     -0.112411
  H      -9.505343      1.353191     -1.652389
  H      -7.233737      1.891860     -0.777075
  H      -1.145473     -0.927925      5.002196
  H      -2.857353     -0.938887      4.588141
  H      -0.528742     -0.786979      2.734512
  H      -1.747388      0.476819      2.428740
  H      -3.547861     -1.315503      2.496079
  H      -2.259943     -2.550549      2.588161
  H      -5.002027      1.850912      0.418737
  H      -5.058799      0.235509     -3.938600
  H      -3.943630     -1.756795     -5.021016
  H      -2.467566     -3.218686     -3.631474
  H      -6.326234      0.117657      5.613629
  H      -6.690548      0.300193      7.335382
  H      -4.469473     -1.599578      6.443061
  H      -5.393404     -1.624064      7.952725
  H      -7.477393     -2.200943      6.476872
  H      -6.207262     -3.459128      6.658538
  H      -9.885087     -0.355375      3.889443
  H      -8.268543     -1.251511     -0.359538
  H      -6.223172     -2.496376     -1.169856
  H      -4.680300     -3.505933      0.510808
  N      -4.892936      1.061453      3.805059
  N      -5.582550      0.558508      3.039724
97
Coordinates from ORCA-job orca E -6531.952553764610
  N      -4.039432      3.804716      4.970075
  Mo     -3.788248      1.832655      5.250511
  N      -4.795565      0.992292      6.727749
  C      -4.264465      1.143377      8.083771
  C      -3.494803      2.453035      8.183632
  N      -2.617115      2.617740      6.994340
  C      -2.326648      4.044488      6.699491
  C      -3.526613      4.680904      6.022701
  C      -1.366645      1.817222      7.090453
  C      -0.900929      1.477932      5.675623
  N      -2.045137      0.953265      4.936098
  H      -3.220647      5.657808      5.599781
  H      -4.300643      4.914915      6.782895
  H      -1.468226      4.062996      6.014541
  H      -2.045048      4.587032      7.620193
  H      -0.080706      0.741259      5.725285
  H      -0.485822      2.376059      5.183114
  H      -1.611142      0.884507      7.617213
  H      -0.601797      2.359334      7.676436
  H      -5.086083      1.154737      8.825448
  H      -3.611527      0.291243      8.362474
  H      -4.207987      3.288979      8.169816
  H      -2.903264      2.516002      9.114562
  C      -5.012628      4.487365      4.121637
  C      -6.375703      4.778173      4.778591
  C      -7.207702      3.531569      5.017778
  O      -7.496688      2.937546      3.722078
  C      -8.755578      2.801269      3.315089
  N      -9.775818      2.970975      4.139136
  C     -11.017859      2.733022      3.641187
  N     -11.346738      2.334406      2.429145
  C     -10.298785      2.180506      1.557772
  C     -10.534569      1.766735      0.226706
  C      -9.460280      1.637729     -0.626892
  C      -8.162754      1.942709     -0.157186
  N      -7.899252      2.331091      1.084483
  C      -8.948568      2.427346      1.933626
  C      -1.923364     -0.398066      4.390883
  C      -1.614376     -0.454061      2.873020
  C      -2.489473     -1.516434      2.229423
  O      -2.364547     -1.604318      0.779651
  C      -3.141563     -0.789038      0.063347
  N      -3.772114      0.216094      0.637715
  C      -4.591648      0.970703     -0.132189
  N      -4.840323      0.832508     -1.422254
  C      -4.182686     -0.198388     -2.038244
  C      -4.385085     -0.450662     -3.416376
  C      -3.729574     -1.511147     -4.003557
  C      -2.875392     -2.315553     -3.213413
  N      -2.654600     -2.114954     -1.921379
  C      -3.293405     -1.069219     -1.342115
  C      -5.894824      0.042527      6.628549
  C      -5.469890     -1.416526      6.878075
  C      -6.422743     -2.447391      6.297170
  O      -6.215784     -2.567407      4.858418
  C      -7.109358     -2.046497      4.013298
  N      -8.174193     -1.398710      4.446674
  C      -9.007088     -0.876931      3.509526
  N      -8.890074     -0.932165      2.198660
  C      -7.794736     -1.609598      1.735318
  C      -7.556829     -1.712694      0.344667
  C      -6.443902     -2.398698     -0.090952
  C      -5.577793     -2.980267      0.862957
  N      -5.760021     -2.900288      2.175801
  C      -6.849480     -2.220472      2.605145
  H      -4.572182      5.445807      3.783535
  H      -5.188819      3.882991      3.221081
  H      -6.237330      5.300566      5.739406
  H      -6.948327      5.460828      4.128767
  H      -8.148336      3.744840      5.539210
  H      -6.639347      2.774765      5.583310
  H     -11.840189      2.887327      4.348273
  H     -11.559454      1.556471     -0.083299
  H      -9.594577      1.311316     -1.659600
  H      -7.305736      1.859752     -0.832871
  H      -1.151898     -0.945351      4.961310
  H      -2.868493     -0.940935      4.567983
  H      -0.552140     -0.675347      2.689480
  H      -1.841826      0.526014      2.433445
  H      -3.544694     -1.341493      2.476453
  H      -2.208470     -2.523659      2.566662
  H      -5.108465      1.777512      0.396407
  H      -5.058403      0.201832     -3.975030
  H      -3.861363     -1.739250     -5.062558
  H      -2.353660     -3.162846     -3.668656
  H      -6.332658      0.131077      5.627528
  H      -6.698034      0.303136      7.348722
  H      -4.469767     -1.582084      6.444370
  H      -5.382025     -1.610874      7.959666
  H      -7.473713     -2.201773      6.496137
  H      -6.196143     -3.450463      6.682036
  H      -9.873552     -0.338658      3.906049
  H      -8.254561     -1.236403     -0.345096
  H      -6.219148     -2.494330     -1.155751
  H      -4.689006     -3.521378      0.525177
  N      -4.890509      1.074484      3.826849
  N      -5.595520      0.580219      3.069245
97
Coordinates from ORCA-job orca E -6531.953583097514
  N      -4.018129      3.802098      4.981714
  Mo     -3.785944      1.833167      5.270354
  N      -4.806676      1.006857      6.748818
  C      -4.276958      1.161810      8.104633
  C      -3.491861      2.462952      8.196904
  N      -2.608317      2.607198      7.008774
  C      -2.298372      4.027994      6.704353
  C      -3.490438      4.679496      6.026708
  C      -1.369678      1.789730      7.113421
  C      -0.904872      1.431700      5.702732
  N      -2.056959      0.929084      4.960835
  H      -3.169274      5.648289      5.597455
  H      -4.260811      4.929808      6.785055
  H      -1.443011      4.027856      6.015131
  H      -2.004212      4.571445      7.620402
  H      -0.102804      0.675798      5.758791
  H      -0.464121      2.317408      5.209453
  H      -1.629059      0.864408      7.645718
  H      -0.600318      2.325873      7.698009
  H      -5.099539      1.188508      8.845000
  H      -3.634670      0.304639      8.392516
  H      -4.193574      3.308118      8.175218
  H      -2.902554      2.524567      9.129287
  C      -4.982613      4.488562      4.125744
  C      -6.350290      4.774979      4.774892
  C      -7.195957      3.531454      4.974989
  O      -7.496604      2.981787      3.661185
  C      -8.759615      2.821352      3.278469
  N      -9.767780      2.985073      4.117803
  C     -11.017578      2.742302      3.643721
  N     -11.366380      2.338522      2.438818
  C     -10.330644      2.179481      1.552831
  C     -10.586541      1.751173      0.230957
  C      -9.527738      1.612842     -0.640194
  C      -8.221817      1.918352     -0.194151
  N      -7.939513      2.319227      1.038842
  C      -8.974738      2.431343      1.903423
  C      -1.942167     -0.404872      4.373048
  C      -1.654000     -0.415558      2.852081
  C      -2.480997     -1.512698      2.203506
  O      -2.351680     -1.592508      0.754308
  C      -3.150159     -0.797988      0.038488
  N      -3.825983      0.174130      0.618682
  C      -4.663096      0.910215     -0.151827
  N      -4.888508      0.782998     -1.446513
  C      -4.183924     -0.213100     -2.068643
  C      -4.356529     -0.448836     -3.453158
  C      -3.651717     -1.473272     -4.047596
  C      -2.778883     -2.258064     -3.257259
  N      -2.585266     -2.071540     -1.958926
  C      -3.272101     -1.061694     -1.373232
  C      -5.903748      0.054248      6.650345
  C      -5.473603     -1.403959      6.900178
  C      -6.425129     -2.440199      6.326657
  O      -6.219884     -2.568417      4.888383
  C      -7.109162     -2.043166      4.041977
  N      -8.173469     -1.393019      4.473635
  C      -9.000860     -0.865080      3.534945
  N      -8.879311     -0.915629      2.224780
  C      -7.786158     -1.597547      1.762476
  C      -7.545318     -1.699410      0.373321
  C      -6.436877     -2.395609     -0.059991
  C      -5.577974     -2.985339      0.895107
  N      -5.762068     -2.904581      2.206911
  C      -6.846985     -2.216579      2.633986
  H      -4.539884      5.449057      3.797707
  H      -5.152503      3.889537      3.220530
  H      -6.218044      5.271041      5.749873
  H      -6.910613      5.478122      4.136841
  H      -8.133747      3.739333      5.503221
  H      -6.637783      2.748793      5.513627
  H     -11.826245      2.897297      4.366185
  H     -11.616229      1.537366     -0.059436
  H      -9.680666      1.274691     -1.666336
  H      -7.376640      1.823874     -0.883399
  H      -1.165080     -0.970887      4.916424
  H      -2.886846     -0.949622      4.545665
  H      -0.584491     -0.574691      2.648220
  H      -1.941427      0.559003      2.437668
  H      -3.542523     -1.381924      2.449792
  H      -2.157409     -2.506963      2.540059
  H      -5.216268      1.689812      0.380685
  H      -5.045889      0.187210     -4.011438
  H      -3.758043     -1.688053     -5.111799
  H      -2.218936     -3.076681     -3.719135
  H      -6.343505      0.139032      5.649829
  H      -6.707715      0.313519      7.369900
  H      -4.474646     -1.566206      6.462817
  H      -5.379278     -1.595453      7.981944
  H      -7.477180     -2.197973      6.524571
  H      -6.195558     -3.440438      6.717335
  H      -9.867796     -0.327510      3.931086
  H      -8.237420     -1.217113     -0.317824
  H      -6.210920     -2.493564     -1.122506
  H      -4.693800     -3.535575      0.559294
  N      -4.895355      1.084184      3.850183
  N      -5.616670      0.601986      3.099548
97
Coordinates from ORCA-job orca E -6531.954510779999
  N      -3.993485      3.791562      4.988885
  Mo     -3.781785      1.826662      5.292372
  N      -4.814131      1.019868      6.774859
  C      -4.283168      1.182079      8.129051
  C      -3.482428      2.474853      8.209727
  N      -2.595256      2.597313      7.021233
  C      -2.268550      4.011621      6.704182
  C      -3.453639      4.674617      6.023367
  C      -1.366882      1.765379      7.134734
  C      -0.904954      1.385239      5.728906
  N      -2.064018      0.899251      4.986976
  H      -3.118192      5.633309      5.582957
  H      -4.222438      4.942172      6.777285
  H      -1.416410      3.994319      6.010789
  H      -1.963169      4.557695      7.614949
  H      -0.119210      0.613143      5.793231
  H      -0.441854      2.257933      5.231772
  H      -1.638721      0.848784      7.675832
  H      -0.592783      2.298805      7.715211
  H      -5.104694      1.227485      8.870090
  H      -3.651279      0.320380      8.426817
  H      -4.173707      3.328199      8.179855
  H      -2.894539      2.537372      9.142978
  C      -4.947247      4.477196      4.119683
  C      -6.320380      4.765489      4.754527
  C      -7.184106      3.529124      4.917838
  O      -7.490059      3.019345      3.588504
  C      -8.753265      2.831497      3.221840
  N      -9.754941      2.985565      4.069366
  C     -11.007760      2.733159      3.609656
  N     -11.366363      2.324174      2.409696
  C     -10.337073      2.164420      1.516875
  C     -10.602254      1.722307      0.201480
  C      -9.551273      1.578356     -0.676978
  C      -8.241151      1.887922     -0.243339
  N      -7.950152      2.302104      0.982799
  C      -8.979349      2.426009      1.853612
  C      -1.955736     -0.416120      4.359172
  C      -1.689787     -0.380753      2.836214
  C      -2.465809     -1.509047      2.177418
  O      -2.337457     -1.566875      0.728327
  C      -3.160018     -0.786738      0.024504
  N      -3.870005      0.150537      0.621263
  C      -4.729375      0.873471     -0.137625
  N      -4.946217      0.763235     -1.435055
  C      -4.205453     -0.195924     -2.074313
  C      -4.364831     -0.409641     -3.463512
  C      -3.621131     -1.396369     -4.075546
  C      -2.723736     -2.165149     -3.298005
  N      -2.542246     -1.998186     -1.995025
  C      -3.266976     -1.025870     -1.392391
  C      -5.910059      0.066107      6.681517
  C      -5.478412     -1.391703      6.932884
  C      -6.432790     -2.429927      6.367830
  O      -6.231342     -2.567000      4.929223
  C      -7.121668     -2.045746      4.081084
  N      -8.187063     -1.395908      4.511781
  C      -9.014763     -0.870922      3.571564
  N      -8.891832     -0.923224      2.262264
  C      -7.798421     -1.606450      1.800531
  C      -7.555829     -1.708491      0.412163
  C      -6.445988     -2.403517     -0.020242
  C      -5.589395     -2.993171      0.935505
  N      -5.775479     -2.913583      2.247467
  C      -6.859899     -2.224066      2.673471
  H      -4.500007      5.437796      3.798644
  H      -5.105892      3.878493      3.212929
  H      -6.196080      5.237663      5.741819
  H      -6.863981      5.488618      4.125288
  H      -8.120700      3.734379      5.448041
  H      -6.639918      2.723688      5.434888
  H     -11.808315      2.883187      4.341638
  H     -11.633529      1.502366     -0.078274
  H      -9.713130      1.229716     -1.698194
  H      -7.402628      1.783856     -0.939149
  H      -1.172059     -1.000346      4.873568
  H      -2.900068     -0.963066      4.527393
  H      -0.616332     -0.475106      2.613906
  H      -2.038394      0.584860      2.448842
  H      -3.531308     -1.427988      2.426306
  H      -2.096428     -2.489850      2.504214
  H      -5.311757      1.622810      0.406878
  H      -5.074190      0.212433     -4.011566
  H      -3.715134     -1.593879     -5.144224
  H      -2.133195     -2.953755     -3.774617
  H      -6.352064      0.144898      5.681488
  H      -6.713075      0.328090      7.400809
  H      -4.481926     -1.553421      6.489907
  H      -5.376651     -1.580510      8.014437
  H      -7.484570     -2.187322      6.566451
  H      -6.203179     -3.428181      6.763924
  H      -9.883581     -0.334877      3.967414
  H      -8.246773     -1.225013     -0.279248
  H      -6.215123     -2.497471     -1.083147
  H      -4.702484     -3.539525      0.600182
  N      -4.897690      1.083219      3.877166
  N      -5.632082      0.609944      3.133612
97
Coordinates from ORCA-job orca E -6531.955298757974
  N      -3.973675      3.778427      4.991261
  Mo     -3.783682      1.817156      5.311271
  N      -4.822217      1.033119      6.802053
  C      -4.285025      1.202737      8.152567
  C      -3.468138      2.486863      8.219115
  N      -2.582723      2.587759      7.027004
  C      -2.240064      3.994757      6.694880
  C      -3.419518      4.667814      6.012833
  C      -1.363947      1.742296      7.145953
  C      -0.909736      1.338012      5.744622
  N      -2.076872      0.865328      5.007163
  H      -3.071112      5.615175      5.558246
  H      -4.184253      4.954110      6.763764
  H      -1.393184      3.960548      5.995715
  H      -1.921514      4.544563      7.598986
  H      -0.139824      0.550850      5.819153
  H      -0.427095      2.195990      5.239024
  H      -1.645411      0.835738      7.699201
  H      -0.582013      2.274002      7.717656
  H      -5.102701      1.266907      8.896745
  H      -3.662575      0.336543      8.457453
  H      -4.149649      3.347790      8.183897
  H      -2.877879      2.550685      9.150785
  C      -4.918090      4.463142      4.109835
  C      -6.294519      4.760473      4.732343
  C      -7.178642      3.535309      4.865692
  O      -7.488273      3.060242      3.524050
  C      -8.751472      2.840987      3.173075
  N      -9.747188      2.982065      4.031150
  C     -11.001581      2.716554      3.583841
  N     -11.367141      2.307005      2.386103
  C     -10.344007      2.151528      1.485030
  C     -10.616838      1.700993      0.173587
  C      -9.570409      1.555875     -0.710579
  C      -8.257760      1.868440     -0.285931
  N      -7.959765      2.291519      0.935257
  C      -8.985332      2.422824      1.811129
  C      -1.976905     -0.432439      4.345004
  C      -1.730151     -0.357926      2.821768
  C      -2.448134     -1.517112      2.150642
  O      -2.317697     -1.549026      0.701004
  C      -3.166319     -0.785000      0.009532
  N      -3.914799      0.109975      0.623639
  C      -4.796063      0.819130     -0.123361
  N      -4.999717      0.732325     -1.425441
  C      -4.218665     -0.182506     -2.082269
  C      -4.358807     -0.366308     -3.477711
  C      -3.570730     -1.306085     -4.107809
  C      -2.649475     -2.058343     -3.342860
  N      -2.485594     -1.919092     -2.034068
  C      -3.254183     -0.992765     -1.413209
  C      -5.917236      0.078473      6.717823
  C      -5.484104     -1.378681      6.970915
  C      -6.441252     -2.417545      6.411641
  O      -6.241909     -2.558349      4.973132
  C      -7.135090     -2.043231      4.124180
  N      -8.203858     -1.398028      4.553836
  C      -9.034863     -0.879979      3.611931
  N      -8.910254     -0.933262      2.302673
  C      -7.813445     -1.612979      1.842183
  C      -7.570351     -1.718084      0.454329
  C      -6.458214     -2.411890      0.024759
  C      -5.600180     -2.996149      0.981479
  N      -5.786027     -2.912834      2.292697
  C      -6.872683     -2.224848      2.717255
  H      -4.464270      5.421246      3.791215
  H      -5.067385      3.861406      3.202928
  H      -6.173858      5.211785      5.730039
  H      -6.821063      5.503358      4.111594
  H      -8.113542      3.742397      5.398040
  H      -6.649011      2.710286      5.366408
  H     -11.795673      2.859967      4.323068
  H     -11.649262      1.474741     -0.097575
  H      -9.737378      1.200398     -1.728559
  H      -7.423161      1.756892     -0.985719
  H      -1.187333     -1.032087      4.832895
  H      -2.921039     -0.981244      4.509468
  H      -0.655479     -0.385303      2.587087
  H      -2.139260      0.592021      2.455163
  H      -3.516618     -1.490847      2.399454
  H      -2.030480     -2.481684      2.466667
  H      -5.410651      1.532650      0.434492
  H      -5.087666      0.241570     -4.016110
  H      -3.647721     -1.479072     -5.182134
  H      -2.023145     -2.809062     -3.834118
  H      -6.362634      0.151057      5.718817
  H      -6.717530      0.343705      7.438610
  H      -4.489916     -1.540249      6.521795
  H      -5.375619     -1.565763      8.051932
  H      -7.492714     -2.173884      6.611522
  H      -6.211770     -3.414758      6.809996
  H      -9.907725     -0.348724      4.006635
  H      -8.264138     -1.238802     -0.237015
  H      -6.226109     -2.508981     -1.036291
  H      -4.711419     -3.542607      0.649222
  N      -4.911581      1.080277      3.902843
  N      -5.658950      0.617127      3.165415
97
Coordinates from ORCA-job orca E -6531.955972968284
  N      -3.954649      3.763697      4.987979
  Mo     -3.787342      1.806515      5.325265
  N      -4.831362      1.049037      6.825783
  C      -4.286184      1.226761      8.171935
  C      -3.453697      2.502091      8.223041
  N      -2.571005      2.581254      7.027208
  C      -2.212097      3.980089      6.678173
  C      -3.385260      4.661744      5.992559
  C      -1.360986      1.723718      7.152209
  C      -0.915650      1.291771      5.756929
  N      -2.090894      0.828582      5.027059
  H      -3.023771      5.595194      5.519682
  H      -4.144417      4.970326      6.740235
  H      -1.370095      3.927695      5.974037
  H      -1.880841      4.534905      7.574714
  H      -0.161454      0.490772      5.845956
  H      -0.414755      2.132197      5.238634
  H      -1.649698      0.829322      7.721343
  H      -0.569865      2.255437      7.711708
  H      -5.099352      1.309497      8.919533
  H      -3.672356      0.356512      8.483246
  H      -4.126635      3.369697      8.182300
  H      -2.860213      2.568416      9.152630
  C      -4.888633      4.443790      4.091683
  C      -6.266355      4.757595      4.702070
  C      -7.171755      3.547005      4.816639
  O      -7.483861      3.095387      3.467959
  C      -8.746208      2.839130      3.135286
  N      -9.733552      2.965284      4.005972
  C     -10.989367      2.684857      3.571349
  N     -11.363609      2.276943      2.375982
  C     -10.348880      2.130268      1.464501
  C     -10.632111      1.679417      0.154479
  C      -9.591369      1.537574     -0.736935
  C      -8.275752      1.851471     -0.320954
  N      -7.968521      2.277109      0.896724
  C      -8.988975      2.410166      1.779520
  C      -1.997780     -0.452535      4.335511
  C      -1.766196     -0.342697      2.813741
  C      -2.421852     -1.530945      2.128602
  O      -2.291727     -1.532399      0.677691
  C      -3.161854     -0.781096     -0.002421
  N      -3.945399      0.073724      0.624775
  C      -4.839994      0.774516     -0.113866
  N      -5.025519      0.713737     -1.420787
  C      -4.208797     -0.160275     -2.090551
  C      -4.324842     -0.311953     -3.492125
  C      -3.497221     -1.208192     -4.135671
  C      -2.560931     -1.949376     -3.379342
  N      -2.418843     -1.839926     -2.065246
  C      -3.227272     -0.956298     -1.430142
  C      -5.925600      0.092644      6.753582
  C      -5.489108     -1.363785      7.006113
  C      -6.449116     -2.403111      6.450509
  O      -6.255579     -2.544050      5.011557
  C      -7.159671     -2.041721      4.166310
  N      -8.232079     -1.406190      4.600820
  C      -9.075943     -0.902180      3.662226
  N      -8.958947     -0.959842      2.352339
  C      -7.857562     -1.628936      1.887110
  C      -7.621985     -1.735873      0.497636
  C      -6.504496     -2.417388      0.063301
  C      -5.635400     -2.990172      1.016381
  N      -5.813554     -2.904721      2.328618
  C      -6.904604     -2.226504      2.758637
  H      -4.426408      5.395341      3.766256
  H      -5.031232      3.832254      3.190590
  H      -6.145547      5.194775      5.705854
  H      -6.775591      5.516212      4.086719
  H      -8.104713      3.762022      5.348971
  H      -6.657673      2.708098      5.310202
  H     -11.778354      2.812822      4.321115
  H     -11.665939      1.449491     -0.107954
  H      -9.763899      1.181833     -1.753924
  H      -7.444577      1.735519     -1.024419
  H      -1.204052     -1.065950      4.800259
  H      -2.942279     -1.002703      4.494455
  H      -0.693138     -0.300692      2.571874
  H      -2.236404      0.585382      2.464514
  H      -3.490561     -1.563656      2.379124
  H      -1.953443     -2.477447      2.429363
  H      -5.483353      1.454171      0.454113
  H      -5.066250      0.285943     -4.024057
  H      -3.554434     -1.354960     -5.215190
  H      -1.902036     -2.665215     -3.881063
  H      -6.376768      0.159980      5.756495
  H      -6.721097      0.360192      7.478787
  H      -4.497286     -1.523525      6.549621
  H      -5.373398     -1.551385      8.085924
  H      -7.499960     -2.158406      6.654073
  H      -6.218877     -3.400408      6.848457
  H      -9.953060     -0.381441      4.060402
  H      -8.326018     -1.265375     -0.189551
  H      -6.275002     -2.512360     -0.999226
  H      -4.742320     -3.528252      0.681301
  N      -4.929978      1.075887      3.922721
  N      -5.687582      0.625553      3.187868
97
Coordinates from ORCA-job orca E -6531.956530640125
  N      -3.938465      3.747287      4.975255
  Mo     -3.799368      1.792535      5.336189
  N      -4.846320      1.064606      6.849128
  C      -4.293035      1.249455      8.190889
  C      -3.445325      2.515209      8.225176
  N      -2.567285      2.570584      7.024815
  C      -2.189492      3.959930      6.657687
  C      -3.354720      4.650412      5.966503
  C      -1.368192      1.698032      7.155191
  C      -0.931921      1.241968      5.764595
  N      -2.115278      0.789847      5.040428
  H      -2.980177      5.571412      5.478906
  H      -4.106800      4.981385      6.711932
  H      -1.351315      3.886848      5.950624
  H      -1.846125      4.520647      7.546095
  H      -0.193734      0.427290      5.868247
  H      -0.413423      2.065056      5.234445
  H      -1.665799      0.815332      7.738387
  H      -0.566032      2.225595      7.703618
  H      -5.102300      1.349335      8.940703
  H      -3.687907      0.375041      8.508095
  H      -4.109029      3.390031      8.178392
  H      -2.846609      2.584517      9.151268
  C      -4.862724      4.427485      4.068133
  C      -6.238093      4.766702      4.670431
  C      -7.167863      3.574302      4.777664
  O      -7.483402      3.135983      3.425375
  C      -8.742338      2.842399      3.107210
  N      -9.725528      2.952613      3.986399
  C     -10.979583      2.649949      3.558406
  N     -11.355036      2.241336      2.363738
  C     -10.343917      2.107180      1.446299
  C     -10.630614      1.656739      0.136312
  C      -9.591043      1.522813     -0.758754
  C      -8.275946      1.843392     -0.346732
  N      -7.965697      2.272297      0.869847
  C      -8.985005      2.400765      1.755919
  C      -2.030706     -0.475413      4.318623
  C      -1.803526     -0.329139      2.800693
  C      -2.387728     -1.541851      2.095545
  O      -2.250640     -1.514089      0.644870
  C      -3.151146     -0.787052     -0.021904
  N      -3.980000      0.008612      0.622645
  C      -4.897285      0.692338     -0.102799
  N      -5.067257      0.665006     -1.414209
  C      -4.207761     -0.151415     -2.101263
  C      -4.303676     -0.264121     -3.509023
  C      -3.430593     -1.100388     -4.170520
  C      -2.468456     -1.821601     -3.426973
  N      -2.343307     -1.747882     -2.108483
  C      -3.197519     -0.922602     -1.454693
  C      -5.939391      0.106228      6.789124
  C      -5.496063     -1.347421      7.045674
  C      -6.455193     -2.391053      6.496654
  O      -6.264446     -2.531587      5.057717
  C      -7.176043     -2.038732      4.216048
  N      -8.250742     -1.409588      4.653742
  C      -9.104758     -0.916580      3.718022
  N      -8.994502     -0.977813      2.407402
  C      -7.889146     -1.638231      1.939410
  C      -7.660696     -1.747853      0.548430
  C      -6.540070     -2.420647      0.110642
  C      -5.660439     -2.983669      1.061144
  N      -5.831267     -2.895107      2.374097
  C      -6.926066     -2.224800      2.807950
  H      -4.387512      5.368833      3.731700
  H      -5.007479      3.805451      3.173861
  H      -6.111649      5.198023      5.676602
  H      -6.729544      5.538384      4.056132
  H      -8.097306      3.806803      5.308911
  H      -6.671750      2.724628      5.273858
  H     -11.767630      2.766701      4.310196
  H     -11.664325      1.420107     -0.121627
  H      -9.763376      1.168414     -1.776331
  H      -7.443835      1.729091     -1.049647
  H      -1.236585     -1.102278      4.766744
  H      -2.976606     -1.027468      4.464980
  H      -0.735086     -0.217237      2.561414
  H      -2.330808      0.572605      2.464515
  H      -3.454262     -1.637985      2.338938
  H      -1.869047     -2.465024      2.383693
  H      -5.572167      1.327339      0.481018
  H      -5.066440      0.316226     -4.030773
  H      -3.471669     -1.214886     -5.255179
  H      -1.772119     -2.489705     -3.942342
  H      -6.395998      0.168927      5.793970
  H      -6.730772      0.374511      7.518732
  H      -4.506811     -1.505923      6.582775
  H      -5.373359     -1.531667      8.125417
  H      -7.505515     -2.146933      6.703622
  H      -6.221081     -3.387152      6.895788
  H      -9.984769     -0.402154      4.118180
  H      -8.373904     -1.286246     -0.135516
  H      -6.315995     -2.517126     -0.952751
  H      -4.765732     -3.517747      0.724130
  N      -4.960770      1.070851      3.941035
  N      -5.726864      0.632161      3.207987
97
Coordinates from ORCA-job orca E -6531.957071452522
  N      -3.918995      3.718406      4.947441
  Mo     -3.811048      1.770892      5.340945
  N      -4.861294      1.084974      6.869856
  C      -4.295880      1.283287      8.204541
  C      -3.432119      2.538004      8.212460
  N      -2.559852      2.561087      7.007644
  C      -2.161693      3.937671      6.614974
  C      -3.316849      4.634905      5.913325
  C      -1.371693      1.674192      7.147229
  C      -0.949066      1.180606      5.766139
  N      -2.141901      0.735443      5.055616
  H      -2.926266      5.534892      5.400329
  H      -4.058772      5.000047      6.652735
  H      -1.327822      3.838225      5.906317
  H      -1.805352      4.507745      7.491911
  H      -0.228036      0.352979      5.890572
  H      -0.414058      1.979425      5.216157
  H      -1.675089      0.809759      7.753532
  H      -0.557295      2.201893      7.676255
  H      -5.098140      1.405728      8.958166
  H      -3.699615      0.406036      8.530480
  H      -4.086308      3.419589      8.154580
  H      -2.827794      2.615767      9.134006
  C      -4.829650      4.387264      4.018311
  C      -6.198992      4.768629      4.609746
  C      -7.160677      3.603199      4.729530
  O      -7.478202      3.153267      3.382182
  C      -8.733366      2.818702      3.086980
  N      -9.704628      2.909641      3.982540
  C     -10.959693      2.586453      3.570321
  N     -11.346443      2.181555      2.378044
  C     -10.346644      2.062499      1.446610
  C     -10.647368      1.618873      0.137124
  C      -9.616361      1.494194     -0.769540
  C      -8.297550      1.813749     -0.369047
  N      -7.974898      2.240651      0.845737
  C      -8.986304      2.365558      1.741942
  C      -2.064778     -0.516423      4.312689
  C      -1.829712     -0.341823      2.800900
  C      -2.356042     -1.566819      2.068864
  O      -2.214747     -1.497774      0.618008
  C      -3.129499     -0.779104     -0.039919
  N      -3.999632     -0.035517      0.612692
  C      -4.919939      0.649288     -0.108597
  N      -5.057623      0.667492     -1.423732
  C      -4.158378     -0.097609     -2.118607
  C      -4.216713     -0.158191     -3.531563
  C      -3.302374     -0.941656     -4.202011
  C      -2.335676     -1.662007     -3.462959
  N      -2.243902     -1.635854     -2.140586
  C      -3.140208     -0.863152     -1.477047
  C      -5.956444      0.127099      6.832224
  C      -5.510732     -1.325312      7.094986
  C      -6.472679     -2.369856      6.550273
  O      -6.288196     -2.505933      5.110721
  C      -7.217078     -2.032498      4.277245
  N      -8.297152     -1.420083      4.724592
  C      -9.172937     -0.949508      3.797686
  N      -9.078569     -1.016586      2.485979
  C      -7.965774     -1.656120      2.008026
  C      -7.753515     -1.768066      0.614599
  C      -6.625397     -2.420558      0.166248
  C      -5.722305     -2.960048      1.107919
  N      -5.877347     -2.867902      2.421871
  C      -6.980088     -2.218532      2.867082
  H      -4.337855      5.309735      3.654798
  H      -4.979748      3.740179      3.143071
  H      -6.062599      5.206456      5.611540
  H      -6.667456      5.547421      3.987133
  H      -8.086984      3.869935      5.250284
  H      -6.691547      2.750624      5.247505
  H     -11.740404      2.685149      4.332867
  H     -11.683506      1.379290     -0.110033
  H      -9.797190      1.146715     -1.788060
  H      -7.469744      1.699462     -1.077072
  H      -1.278187     -1.160295      4.750685
  H      -3.017224     -1.060868      4.442852
  H      -0.764111     -0.176286      2.575157
  H      -2.397322      0.539782      2.472878
  H      -3.419656     -1.716071      2.306367
  H      -1.796033     -2.473934      2.335971
  H      -5.623698      1.244714      0.482636
  H      -4.984516      0.419189     -4.049424
  H      -3.314225     -1.014459     -5.290575
  H      -1.605581     -2.288334     -3.984664
  H      -6.423298      0.182303      5.841463
  H      -6.738135      0.402522      7.568935
  H      -4.524236     -1.484401      6.627147
  H      -5.383378     -1.507068      8.174384
  H      -7.521323     -2.123358      6.761432
  H      -6.238508     -3.366925      6.947768
  H     -10.057972     -0.450862      4.205474
  H      -8.485832     -1.323282     -0.061256
  H      -6.412691     -2.518085     -0.898284
  H      -4.821601     -3.478624      0.762743
  N      -4.989708      1.056162      3.953304
  N      -5.757212      0.629861      3.215118
97
Coordinates from ORCA-job orca E -6531.957626617542
  N      -3.895414      3.683898      4.903026
  Mo     -3.827671      1.744012      5.342748
  N      -4.882882      1.109423      6.889470
  C      -4.308051      1.323735      8.217753
  C      -3.424876      2.563973      8.194932
  N      -2.557859      2.545646      6.986548
  C      -2.132849      3.905198      6.563286
  C      -3.273371      4.610341      5.845129
  C      -1.386439      1.638138      7.139681
  C      -0.976921      1.106718      5.768600
  N      -2.179717      0.674051      5.068216
  H      -2.863373      5.488424      5.309684
  H      -4.003414      5.013521      6.576769
  H      -1.301164      3.772053      5.857420
  H      -1.764249      4.487256      7.426964
  H      -0.276088      0.264712      5.914181
  H      -0.422531      1.879818      5.201122
  H      -1.702325      0.793561      7.767049
  H      -0.558450      2.160082      7.652765
  H      -5.105339      1.472364      8.971640
  H      -3.724040      0.443390      8.557432
  H      -4.065359      3.454637      8.120376
  H      -2.814636      2.651889      9.111681
  C      -4.791116      4.344942      3.955060
  C      -6.149644      4.778781      4.535978
  C      -7.144753      3.645533      4.683619
  O      -7.463823      3.170757      3.345908
  C      -8.712295      2.797820      3.071136
  N      -9.674811      2.874187      3.976233
  C     -10.927372      2.528938      3.574228
  N     -11.319140      2.118979      2.385133
  C     -10.325997      2.011820      1.446126
  C     -10.632635      1.568756      0.138106
  C      -9.606948      1.451918     -0.775418
  C      -8.287712      1.777728     -0.382549
  N      -7.960467      2.209039      0.830065
  C      -8.967192      2.328941      1.731139
  C      -2.114286     -0.564122      4.302164
  C      -1.857226     -0.356573      2.799565
  C      -2.324485     -1.582858      2.032062
  O      -2.173233     -1.466484      0.584927
  C      -3.112029     -0.766122     -0.058159
  N      -4.031758     -0.099687      0.609828
  C      -4.969220      0.576950     -0.096988
  N      -5.083699      0.651696     -1.412261
  C      -4.138067     -0.037185     -2.123204
  C      -4.169989     -0.034348     -3.538872
  C      -3.209540     -0.742065     -4.227074
  C      -2.221577     -1.449859     -3.502806
  N      -2.152297     -1.480835     -2.179263
  C      -3.095065     -0.783563     -1.498014
  C      -5.982835      0.155987      6.873446
  C      -5.537029     -1.293690      7.150563
  C      -6.499551     -2.343233      6.616936
  O      -6.318733     -2.484302      5.176535
  C      -7.259408     -2.033043      4.343768
  N      -8.347563     -1.434706      4.791061
  C      -9.237187     -0.989181      3.866079
  N      -9.150500     -1.068364      2.554602
  C      -8.027564     -1.689475      2.076377
  C      -7.820820     -1.807550      0.682242
  C      -6.680403     -2.435632      0.231848
  C      -5.760229     -2.947115      1.172722
  N      -5.911052     -2.851017      2.487090
  C      -7.025687     -2.223977      2.933566
  H      -4.277132      5.241960      3.559957
  H      -4.957771      3.672982      3.102051
  H      -6.000214      5.235636      5.526812
  H      -6.594203      5.556610      3.895751
  H      -8.066284      3.957349      5.188579
  H      -6.707400      2.796355      5.235220
  H     -11.704396      2.608723      4.345126
  H     -11.668717      1.323665     -0.102654
  H      -9.791903      1.106723     -1.794220
  H      -7.460860      1.665449     -1.091421
  H      -1.342838     -1.229223      4.736257
  H      -3.076587     -1.095836      4.407509
  H      -0.794438     -0.146645      2.598588
  H      -2.451434      0.510436      2.476774
  H      -3.382933     -1.783515      2.254386
  H      -1.728112     -2.472241      2.278555
  H      -5.708761      1.110475      0.509493
  H      -4.955869      0.529780     -4.044278
  H      -3.201146     -0.764176     -5.317927
  H      -1.454307     -2.016738     -4.038146
  H      -6.457511      0.203753      5.885760
  H      -6.757103      0.441530      7.614415
  H      -4.552393     -1.458158      6.681153
  H      -5.407035     -1.464886      8.231576
  H      -7.547174     -2.095000      6.830153
  H      -6.263220     -3.338032      7.019617
  H     -10.128774     -0.503625      4.273866
  H      -8.566089     -1.384269      0.007415
  H      -6.470647     -2.533478     -0.834343
  H      -4.849822     -3.445479      0.824966
  N      -5.025186      1.035425      3.964580
  N      -5.792418      0.619207      3.219864
97
Coordinates from ORCA-job orca E -6531.958240984504
  N      -3.875267      3.636207      4.833946
  Mo     -3.853169      1.707060      5.330153
  N      -4.912972      1.134045      6.897189
  C      -4.328478      1.370663      8.217805
  C      -3.424442      2.594141      8.156787
  N      -2.562547      2.524596      6.946415
  C      -2.106306      3.862361      6.486737
  C      -3.228242      4.573662      5.746107
  C      -1.412357      1.593472      7.119539
  C      -1.017353      1.018319      5.761358
  N      -2.230382      0.599099      5.071170
  H      -2.795805      5.424399      5.184500
  H      -3.942299      5.022837      6.466956
  H      -1.275269      3.689277      5.788788
  H      -1.726549      4.459504      7.335127
  H      -0.338472      0.162051      5.930015
  H      -0.442353      1.762970      5.175453
  H      -1.745162      0.773295      7.770384
  H      -0.570151      2.108635      7.616551
  H      -5.120555      1.550459      8.970306
  H      -3.758230      0.488871      8.576389
  H      -4.048598      3.493964      8.058003
  H      -2.808619      2.697064      9.068593
  C      -4.754321      4.288182      3.864689
  C      -6.091517      4.792249      4.440350
  C      -7.125768      3.703595      4.642202
  O      -7.457508      3.181127      3.325358
  C      -8.702459      2.774318      3.089441
  N      -9.639848      2.837603      4.019271
  C     -10.896068      2.465579      3.652634
  N     -11.314175      2.045959      2.475756
  C     -10.344256      1.948354      1.512698
  C     -10.679441      1.499705      0.214498
  C      -9.676644      1.390257     -0.724862
  C      -8.349909      1.725690     -0.365668
  N      -7.997121      2.167870      0.836662
  C      -8.982043      2.283915      1.760409
  C      -2.172825     -0.628108      4.287321
  C      -1.866297     -0.394593      2.798086
  C      -2.274698     -1.613098      1.988990
  O      -2.097238     -1.444595      0.549376
  C      -3.044685     -0.754452     -0.089948
  N      -4.012730     -0.159697      0.579273
  C      -4.953134      0.517044     -0.124087
  N      -5.031041      0.651134     -1.436333
  C      -4.038925      0.033161     -2.149286
  C      -4.030567      0.102425     -3.563812
  C      -3.023615     -0.533667     -4.255870
  C      -2.027940     -1.235254     -3.535313
  N      -1.994753     -1.325775     -2.213076
  C      -2.984031     -0.700572     -1.528767
  C      -6.021828      0.189853      6.908540
  C      -5.581744     -1.256937      7.207154
  C      -6.546463     -2.308424      6.684634
  O      -6.367593     -2.451616      5.243361
  C      -7.322512     -2.023876      4.413724
  N      -8.425007     -1.454468      4.864102
  C      -9.331946     -1.037511      3.943585
  N      -9.251671     -1.120282      2.630772
  C      -8.112062     -1.707265      2.148725
  C      -7.909134     -1.824217      0.752690
  C      -6.748913     -2.411435      0.296660
  C      -5.806273     -2.886203      1.235322
  N      -5.955397     -2.794840      2.551404
  C      -7.089028     -2.206626      3.001942
  H      -4.213231      5.149511      3.427111
  H      -4.950794      3.587092      3.040952
  H      -5.917264      5.281292      5.412007
  H      -6.511840      5.561352      3.773164
  H      -8.036312      4.077756      5.126848
  H      -6.725585      2.867270      5.242433
  H     -11.652249      2.534019      4.442615
  H     -11.719880      1.245165     -0.000099
  H      -9.886005      1.043979     -1.739098
  H      -7.536738      1.613311     -1.089569
  H      -1.428285     -1.317360      4.730316
  H      -3.148911     -1.138400      4.356589
  H      -0.802186     -0.158093      2.641888
  H      -2.465408      0.466742      2.468545
  H      -3.329337     -1.855321      2.182613
  H      -1.651935     -2.488206      2.219732
  H      -5.725394      0.998493      0.485061
  H      -4.824145      0.658793     -4.065328
  H      -2.984358     -0.503210     -5.345898
  H      -1.223805     -1.745833     -4.073679
  H      -6.505400      0.227508      5.924358
  H      -6.786703      0.493276      7.652451
  H      -4.597332     -1.431115      6.741190
  H      -5.454395     -1.414220      8.290705
  H      -7.593085     -2.056994      6.898301
  H      -6.310597     -3.301490      7.091214
  H     -10.233796     -0.574429      4.353973
  H      -8.671554     -1.432578      0.080523
  H      -6.541764     -2.505004     -0.771988
  H      -4.881526     -3.353036      0.881656
  N      -5.068933      1.003367      3.965649
  N      -5.829180      0.594283      3.210299
97
Coordinates from ORCA-job orca E -6531.958800661280
  N      -3.844514      3.594954      4.763304
  Mo     -3.867868      1.676606      5.313493
  N      -4.938757      1.164255      6.895183
  C      -4.351856      1.427082      8.210123
  C      -3.424928      2.631108      8.113704
  N      -2.562150      2.507184      6.907610
  C      -2.073400      3.821742      6.414821
  C      -3.176115      4.537904      5.652367
  C      -1.437307      1.551151      7.107253
  C      -1.051874      0.933651      5.765070
  N      -2.272907      0.533656      5.078895
  H      -2.723451      5.366129      5.073273
  H      -3.877209      5.023418      6.362670
  H      -1.241311      3.610457      5.728915
  H      -1.686247      4.432955      7.249616
  H      -0.398320      0.062209      5.954906
  H      -0.452515      1.649023      5.167284
  H      -1.795116      0.756184      7.775531
  H      -0.585013      2.056392      7.596229
  H      -5.142176      1.641193      8.955326
  H      -3.798317      0.545678      8.594675
  H      -4.029037      3.540300      7.983439
  H      -2.808582      2.749573      9.023245
  C      -4.705285      4.241702      3.775776
  C      -6.024344      4.802186      4.340527
  C      -7.086987      3.750202      4.585494
  O      -7.430819      3.189334      3.287191
  C      -8.667221      2.747917      3.081927
  N      -9.585703      2.783872      4.031731
  C     -10.839656      2.378951      3.694417
  N     -11.272063      1.953581      2.524537
  C     -10.317784      1.877889      1.541632
  C     -10.664922      1.424247      0.249308
  C      -9.679269      1.332172     -0.709918
  C      -8.351887      1.686527     -0.374513
  N      -7.990170      2.139018      0.820873
  C      -8.959492      2.241092      1.760181
  C      -2.224357     -0.683775      4.280938
  C      -1.875224     -0.429991      2.804555
  C      -2.251367     -1.632661      1.958653
  O      -2.064355     -1.409939      0.529165
  C      -3.023130     -0.728048     -0.099201
  N      -4.032414     -0.208787      0.573392
  C      -4.981424      0.466778     -0.121197
  N      -5.031776      0.665116     -1.424822
  C      -3.996930      0.126748     -2.141106
  C      -3.955828      0.271643     -3.548040
  C      -2.904842     -0.283220     -4.244630
  C      -1.898257     -0.979284     -3.534057
  N      -1.895450     -1.138049     -2.218421
  C      -2.927298     -0.594028     -1.531197
  C      -6.052764      0.225750      6.928111
  C      -5.617297     -1.217409      7.250613
  C      -6.584397     -2.276225      6.750838
  O      -6.417562     -2.434924      5.307969
  C      -7.384221     -2.029531      4.481008
  N      -8.494428     -1.477097      4.934058
  C      -9.415067     -1.085960      4.017559
  N      -9.345431     -1.181579      2.705836
  C      -8.197707     -1.751200      2.220825
  C      -8.005765     -1.882211      0.826848
  C      -6.836693     -2.449584      0.368014
  C      -5.873094     -2.889102      1.303121
  N      -6.012415     -2.786411      2.616980
  C      -7.156254     -2.219415      3.069241
  H      -4.140035      5.070623      3.306145
  H      -4.929693      3.522385      2.975808
  H      -5.834911      5.321493      5.293845
  H      -6.425577      5.557537      3.646050
  H      -7.987410      4.172020      5.051145
  H      -6.716955      2.926761      5.222351
  H     -11.576944      2.428282      4.501644
  H     -11.703263      1.152253      0.052420
  H      -9.904305      0.985381     -1.720018
  H      -7.548224      1.586751     -1.111360
  H      -1.507984     -1.397177      4.730219
  H      -3.213969     -1.168211      4.320704
  H      -0.807958     -0.187010      2.683508
  H      -2.465200      0.437345      2.475568
  H      -3.302236     -1.900416      2.135111
  H      -1.611893     -2.500921      2.167083
  H      -5.785691      0.889113      0.489381
  H      -4.759688      0.820559     -4.041185
  H      -2.838990     -0.192946     -5.329260
  H      -1.060107     -1.425492     -4.077143
  H      -6.542355      0.251776      5.945943
  H      -6.812202      0.545815      7.671061
  H      -4.633724     -1.402572      6.788033
  H      -5.489190     -1.354046      8.337193
  H      -7.629807     -2.025147      6.969008
  H      -6.343649     -3.264371      7.166862
  H     -10.322355     -0.635540      4.431146
  H      -8.782040     -1.514510      0.155029
  H      -6.639522     -2.552985     -0.699821
  H      -4.941282     -3.336036      0.943767
  N      -5.092023      0.972130      3.959741
  N      -5.845126      0.567439      3.194287
97
Coordinates from ORCA-job orca E -6531.959292965934
  N      -3.815057      3.554460      4.706861
  Mo     -3.885612      1.650374      5.301828
  N      -4.968585      1.193920      6.894866
  C      -4.377355      1.480089      8.202884
  C      -3.424086      2.660870      8.076543
  N      -2.561528      2.484455      6.876099
  C      -2.039954      3.775527      6.355956
  C      -3.125710      4.500125      5.576916
  C      -1.464447      1.502205      7.101398
  C      -1.089819      0.846038      5.774456
  N      -2.318874      0.469930      5.087012
  H      -2.653369      5.306380      4.982236
  H      -3.817803      5.014385      6.276078
  H      -1.209721      3.531446      5.679057
  H      -1.642921      4.395118      7.180187
  H      -0.465185     -0.042126      5.983215
  H      -0.463101      1.531425      5.168801
  H      -1.850708      0.731879      7.782776
  H      -0.602050      1.994506      7.586221
  H      -5.162866      1.730790      8.941864
  H      -3.841858      0.598400      8.611733
  H      -4.006026      3.579421      7.917128
  H      -2.807922      2.790972      8.984644
  C      -4.654931      4.199636      3.698530
  C      -5.958543      4.808338      4.246982
  C      -7.049220      3.790546      4.513470
  O      -7.403200      3.209010      3.227131
  C      -8.627958      2.722273      3.058688
  N      -9.520268      2.737620      4.031300
  C     -10.771528      2.296744      3.731878
  N     -11.225627      1.852114      2.577903
  C     -10.295713      1.792270      1.571535
  C     -10.663280      1.316260      0.292790
  C      -9.700406      1.240039     -0.690579
  C      -8.372570      1.630075     -0.392635
  N      -7.993521      2.106098      0.788316
  C      -8.941502      2.194146      1.750742
  C      -2.277993     -0.729888      4.261581
  C      -1.887449     -0.451955      2.800869
  C      -2.225274     -1.644826      1.923521
  O      -2.024700     -1.378009      0.503807
  C      -2.992460     -0.703126     -0.118478
  N      -4.033470     -0.249563      0.552942
  C      -4.990963      0.423085     -0.134294
  N      -5.020071      0.676831     -1.428984
  C      -3.948088      0.209150     -2.143781
  C      -3.878000      0.420817     -3.540595
  C      -2.787727     -0.060488     -4.234115
  C      -1.772659     -0.750637     -3.530612
  N      -1.797228     -0.971214     -2.223745
  C      -2.866787     -0.499411     -1.540025
  C      -6.085080      0.259212      6.950354
  C      -5.652109     -1.180139      7.294975
  C      -6.620708     -2.245122      6.813169
  O      -6.464265     -2.412330      5.371318
  C      -7.444850     -2.026309      4.552813
  N      -8.561843     -1.496134      5.015158
  C      -9.497662     -1.123572      4.105388
  N      -9.436878     -1.220376      2.793121
  C      -8.281492     -1.766456      2.299174
  C      -8.097743     -1.894917      0.903507
  C      -6.919164     -2.434515      0.435741
  C      -5.937237     -2.848070      1.364002
  N      -6.069184     -2.750124      2.679172
  C      -7.222895     -2.210337      3.140069
  H      -4.066352      5.001006      3.209604
  H      -4.900208      3.468406      2.915499
  H      -5.758211      5.344337      5.188990
  H      -6.339775      5.556974      3.533994
  H      -7.941025      4.245183      4.963380
  H      -6.705838      2.974415      5.171641
  H     -11.483843      2.325580      4.562769
  H     -11.699284      1.013736      0.124126
  H      -9.945721      0.877793     -1.690673
  H      -7.585682      1.541106     -1.149504
  H      -1.589738     -1.472211      4.710315
  H      -3.280935     -1.188047      4.266528
  H      -0.818620     -0.196972      2.715140
  H      -2.474503      0.417035      2.470414
  H      -3.272910     -1.938916      2.080488
  H      -1.567966     -2.502788      2.119561
  H      -5.822116      0.792628      0.474365
  H      -4.690411      0.962193     -4.029037
  H      -2.697398      0.082887     -5.311563
  H      -0.904213     -1.137289     -4.072437
  H      -6.580530      0.269041      5.970864
  H      -6.838495      0.596341      7.691057
  H      -4.667475     -1.372274      6.836163
  H      -5.524594     -1.299334      8.383297
  H      -7.666300     -1.997934      7.036042
  H      -6.374170     -3.229331      7.233627
  H     -10.409960     -0.687804      4.526031
  H      -8.888080     -1.549595      0.236539
  H      -6.729094     -2.536294     -0.633404
  H      -4.997160     -3.270772      0.995682
  N      -5.114153      0.947272      3.957856
  N      -5.863065      0.545671      3.187197
97
Coordinates from ORCA-job orca E -6531.959647165745
  N      -3.796445      3.536422      4.660830
  Mo     -3.906911      1.638676      5.276947
  N      -5.003186      1.223531      6.876627
  C      -4.414005      1.527872      8.180654
  C      -3.432952      2.685037      8.037219
  N      -2.566577      2.466178      6.845210
  C      -2.014590      3.737674      6.309144
  C      -3.088251      4.474975      5.524085
  C      -1.498159      1.459765      7.092788
  C      -1.129747      0.778300      5.778074
  N      -2.363670      0.429097      5.083792
  H      -2.603340      5.270638      4.924827
  H      -3.776481      4.998200      6.220494
  H      -1.187100      3.470353      5.637817
  H      -1.609163      4.359377      7.128041
  H      -0.533402     -0.126149      5.997095
  H      -0.478040      1.439336      5.171799
  H      -1.916480      0.707785      7.775899
  H      -0.630025      1.935836      7.582860
  H      -5.196857      1.812089      8.910696
  H      -3.898417      0.645311      8.612952
  H      -3.990776      3.612969      7.851984
  H      -2.821074      2.820188      8.947333
  C      -4.618262      4.196067      3.647057
  C      -5.910800      4.832228      4.188140
  C      -7.015766      3.833070      4.466126
  O      -7.382755      3.249342      3.185956
  C      -8.598039      2.725943      3.057406
  N      -9.457093      2.724998      4.059910
  C     -10.707109      2.259201      3.806684
  N     -11.190203      1.804571      2.669216
  C     -10.294217      1.757511      1.631534
  C     -10.689885      1.267684      0.365666
  C      -9.757852      1.210251     -0.649765
  C      -8.430824      1.627354     -0.394752
  N      -8.027766      2.113697      0.770928
  C      -8.945118      2.187149      1.763960
  C      -2.324567     -0.759456      4.242231
  C      -1.890971     -0.471581      2.796328
  C      -2.208802     -1.656025      1.899793
  O      -1.999156     -1.358016      0.489980
  C      -2.965762     -0.678016     -0.129628
  N      -4.021998     -0.255622      0.537040
  C      -4.977821      0.418098     -0.150708
  N      -4.988669      0.702962     -1.439477
  C      -3.895585      0.272078     -2.147977
  C      -3.800893      0.522844     -3.536244
  C      -2.686339      0.080943     -4.219732
  C      -1.674731     -0.610214     -3.515713
  N      -1.724298     -0.868858     -2.215946
  C      -2.815973     -0.434087     -1.541783
  C      -6.115159      0.286620      6.945613
  C      -5.678076     -1.145315      7.316144
  C      -6.643950     -2.220236      6.854555
  O      -6.495641     -2.410252      5.413942
  C      -7.481334     -2.042994      4.590896
  N      -8.607770     -1.526687      5.050154
  C      -9.548615     -1.177646      4.135349
  N      -9.485484     -1.290149      2.825962
  C      -8.320669     -1.821821      2.335443
  C      -8.135384     -1.963192      0.941882
  C      -6.946485     -2.487022      0.480372
  C      -5.955938     -2.872622      1.411749
  N      -6.089389     -2.762501      2.725101
  C      -7.253667     -2.236744      3.180268
  H      -4.011995      4.982298      3.155950
  H      -4.883647      3.469380      2.866876
  H      -5.703711      5.378801      5.121555
  H      -6.286197      5.572964      3.464681
  H      -7.901357      4.300010      4.913353
  H      -6.683316      3.017638      5.125819
  H     -11.385881      2.273991      4.666413
  H     -11.721266      0.940159      0.230623
  H     -10.028946      0.840088     -1.639316
  H      -7.669061      1.551750     -1.178570
  H      -1.663101     -1.523296      4.696202
  H      -3.337284     -1.194646      4.216413
  H      -0.819811     -0.221825      2.739762
  H      -2.463327      0.402580      2.458252
  H      -3.253369     -1.961676      2.044215
  H      -1.545443     -2.508344      2.088925
  H      -5.822163      0.769441      0.449601
  H      -4.612027      1.062991     -4.026412
  H      -2.573743      0.255206     -5.291031
  H      -0.787581     -0.963981     -4.050791
  H      -6.609915      0.275045      5.965560
  H      -6.870368      0.636916      7.678185
  H      -4.690250     -1.342642      6.864296
  H      -5.552990     -1.242862      8.406753
  H      -7.690899     -1.978346      7.079740
  H      -6.388384     -3.196959      7.287883
  H     -10.468611     -0.755472      4.552824
  H      -8.933849     -1.645781      0.271959
  H      -6.756261     -2.600719     -0.586974
  H      -5.008923     -3.283840      1.048128
  N      -5.136319      0.929483      3.936957
  N      -5.890170      0.534012      3.166753
97
Coordinates from ORCA-job orca E -6531.959974784837
  N      -3.768373      3.510988      4.625529
  Mo     -3.927649      1.628655      5.268592
  N      -5.033866      1.254787      6.873790
  C      -4.438948      1.567173      8.172546
  C      -3.432350      2.699821      8.014952
  N      -2.569395      2.445178      6.827680
  C      -1.985917      3.695093      6.274115
  C      -3.041985      4.447246      5.477084
  C      -1.525625      1.416639      7.090516
  C      -1.167789      0.711894      5.786285
  N      -2.406692      0.386106      5.088055
  H      -2.539022      5.221945      4.866116
  H      -3.722638      4.992196      6.163385
  H      -1.165284      3.400076      5.605997
  H      -1.565969      4.317843      7.084664
  H      -0.598441     -0.206345      6.020869
  H      -0.494782      1.346090      5.174822
  H      -1.964607      0.681970      7.779256
  H      -0.647908      1.876203      7.578710
  H      -5.215098      1.880404      8.898025
  H      -3.942512      0.680541      8.619360
  H      -3.970507      3.636579      7.815997
  H      -2.819422      2.834848      8.924163
  C      -4.570931      4.172385      3.597325
  C      -5.853199      4.845418      4.117406
  C      -6.979924      3.873100      4.400752
  O      -7.353234      3.283931      3.123977
  C      -8.554732      2.720698      3.020512
  N      -9.394543      2.703056      4.041189
  C     -10.636107      2.197151      3.813123
  N     -11.127569      1.724254      2.686880
  C     -10.249656      1.690455      1.634526
  C     -10.654515      1.170914      0.382104
  C      -9.735382      1.121264     -0.644199
  C      -8.415666      1.579917     -0.416113
  N      -8.004127      2.093493      0.735569
  C      -8.908892      2.157199      1.742438
  C      -2.373507     -0.783898      4.221197
  C      -1.905638     -0.476093      2.792106
  C      -2.184679     -1.656477      1.876011
  O      -1.973591     -1.328288      0.472660
  C      -2.959157     -0.663139     -0.137053
  N      -4.037430     -0.302998      0.529745
  C      -5.008185      0.362369     -0.144955
  N      -5.014092      0.694399     -1.423970
  C      -3.896918      0.329579     -2.132057
  C      -3.791375      0.639879     -3.508017
  C      -2.651183      0.267735     -4.188747
  C      -1.624771     -0.413467     -3.496305
  N      -1.683107     -0.728018     -2.209138
  C      -2.801132     -0.361556     -1.536460
  C      -6.143443      0.315711      6.958788
  C      -5.702825     -1.110766      7.347807
  C      -6.666761     -2.193258      6.899127
  O      -6.524933     -2.393957      5.461032
  C      -7.518798     -2.042744      4.642612
  N      -8.647587     -1.536745      5.105906
  C      -9.598668     -1.205158      4.193753
  N      -9.539747     -1.320780      2.884282
  C      -8.371218     -1.838049      2.390111
  C      -8.191457     -1.978144      0.994656
  C      -7.000537     -2.492653      0.530426
  C      -6.001818     -2.869201      1.459420
  N      -6.128860     -2.756460      2.772899
  C      -7.295862     -2.240082      3.232423
  H      -3.945435      4.937990      3.099660
  H      -4.846232      3.438113      2.827867
  H      -5.640720      5.401503      5.043791
  H      -6.208892      5.583079      3.380596
  H      -7.858367      4.362768      4.839384
  H      -6.664862      3.058560      5.072934
  H     -11.301698      2.203647      4.681468
  H     -11.678810      0.810029      0.268499
  H     -10.011103      0.723660     -1.622735
  H      -7.664523      1.509986     -1.209488
  H      -1.736091     -1.570567      4.672171
  H      -3.393115     -1.198286      4.163069
  H      -0.837436     -0.209387      2.765566
  H      -2.483609      0.391794      2.444832
  H      -3.221558     -1.993056      2.007843
  H      -1.499436     -2.493112      2.057138
  H      -5.871136      0.662112      0.457953
  H      -4.614468      1.169469     -3.990292
  H      -2.528958      0.490059     -5.250209
  H      -0.716682     -0.711593     -4.029158
  H      -6.639534      0.288168      5.979801
  H      -6.897202      0.674890      7.688178
  H      -4.715210     -1.310886      6.897524
  H      -5.578413     -1.195670      8.439268
  H      -7.712944     -1.953739      7.129055
  H      -6.405217     -3.165418      7.339284
  H     -10.520998     -0.790627      4.612591
  H      -8.997996     -1.667811      0.326316
  H      -6.814467     -2.606699     -0.538037
  H      -5.053411     -3.276303      1.095341
  N      -5.163790      0.924691      3.930229
  N      -5.921780      0.535115      3.160716
97
Coordinates from ORCA-job orca E -6531.960304098327
  N      -3.743623      3.476690      4.572086
  Mo     -3.957625      1.614304      5.249399
  N      -5.072447      1.290289      6.861270
  C      -4.472331      1.610583      8.154871
  C      -3.438112      2.714415      7.980420
  N      -2.581391      2.419522      6.798634
  C      -1.962791      3.642675      6.223581
  C      -2.996061      4.409902      5.410209
  C      -1.564626      1.368508      7.078663
  C      -1.218942      0.638678      5.785931
  N      -2.462094      0.336854      5.083238
  H      -2.471692      5.158740      4.785890
  H      -3.664156      4.983719      6.084341
  H      -1.151807      3.312815      5.559953
  H      -1.524828      4.267835      7.022271
  H      -0.677570     -0.292142      6.038363
  H      -0.525615      1.243187      5.167533
  H      -2.022690      0.652975      7.774444
  H      -0.676390      1.809934      7.563842
  H      -5.241762      1.955999      8.872979
  H      -3.999926      0.719590      8.619206
  H      -3.954384      3.660874      7.767833
  H      -2.822683      2.848581      8.887911
  C      -4.524088      4.138842      3.529745
  C      -5.789705      4.858769      4.028222
  C      -6.938075      3.922270      4.341953
  O      -7.329865      3.309151      3.081395
  C      -8.521835      2.718645      3.017587
  N      -9.332249      2.700840      4.061663
  C     -10.570466      2.171393      3.869053
  N     -11.083466      1.678671      2.761107
  C     -10.234767      1.646393      1.687309
  C     -10.664698      1.106622      0.451799
  C      -9.771190      1.063291     -0.597692
  C      -8.455057      1.547328     -0.409220
  N      -8.019358      2.077077      0.726378
  C      -8.899218      2.135657      1.757005
  C      -2.433676     -0.818537      4.196793
  C      -1.914949     -0.495330      2.789417
  C      -2.159062     -1.661969      1.845947
  O      -1.941100     -1.296036      0.452792
  C      -2.936698     -0.635366     -0.148208
  N      -4.036948     -0.330611      0.511426
  C      -5.013133      0.335588     -0.154446
  N      -5.007432      0.714651     -1.420657
  C      -3.869688      0.406249     -2.121204
  C      -3.749418      0.772471     -3.482949
  C      -2.588175      0.458680     -4.155575
  C      -1.554462     -0.219654     -3.470124
  N      -1.624929     -0.585826     -2.197340
  C      -2.765009     -0.277176     -1.532130
  C      -6.185166      0.355873      6.962904
  C      -5.748260     -1.062472      7.385487
  C      -6.708206     -2.153600      6.949525
  O      -6.558280     -2.377200      5.515716
  C      -7.551440     -2.050720      4.686719
  N      -8.691817     -1.558732      5.135582
  C      -9.643445     -1.260352      4.212095
  N      -9.573167     -1.392467      2.904843
  C      -8.391337     -1.891466      2.425852
  C      -8.200001     -2.047526      1.033612
  C      -6.996415     -2.543218      0.584598
  C      -5.998177     -2.890276      1.524996
  N      -6.136272     -2.762011      2.835786
  C      -7.314974     -2.260904      3.280622
  H      -3.875683      4.877499      3.020844
  H      -4.815659      3.394955      2.775397
  H      -5.563284      5.439126      4.936106
  H      -6.127171      5.581296      3.268102
  H      -7.802318      4.447768      4.770256
  H      -6.638683      3.119645      5.038819
  H     -11.214716      2.172744      4.753939
  H     -11.684498      0.726206      0.369447
  H     -10.064314      0.652794     -1.565685
  H      -7.723888      1.485659     -1.221987
  H      -1.828503     -1.627976      4.652173
  H      -3.459507     -1.207314      4.099278
  H      -0.847271     -0.227066      2.805689
  H      -2.481512      0.375905      2.428839
  H      -3.189482     -2.024787      1.958742
  H      -1.457235     -2.487879      2.015359
  H      -5.891871      0.591878      0.445707
  H      -4.578450      1.297095     -3.960577
  H      -2.454077      0.725647     -5.205144
  H      -0.628658     -0.471889     -3.995932
  H      -6.677193      0.309198      5.982434
  H      -6.940855      0.731098      7.682665
  H      -4.758302     -1.272939      6.946725
  H      -5.634407     -1.126609      8.479875
  H      -7.754805     -1.910186      7.172773
  H      -6.446728     -3.117932      7.407696
  H     -10.575839     -0.855291      4.617736
  H      -9.009148     -1.764575      0.357067
  H      -6.800698     -2.668288     -0.481215
  H      -5.042508     -3.290995      1.175618
  N      -5.203281      0.910402      3.914648
  N      -5.964859      0.522651      3.148768
97
Coordinates from ORCA-job orca E -6531.960692054373
  N      -3.716512      3.452105      4.521629
  Mo     -3.992129      1.610616      5.226041
  N      -5.122051      1.327665      6.838721
  C      -4.524212      1.649735      8.132417
  C      -3.459990      2.723287      7.952924
  N      -2.606780      2.394888      6.778531
  C      -1.951862      3.593189      6.193268
  C      -2.957562      4.376987      5.363122
  C      -1.618958      1.320989      7.073078
  C      -1.278162      0.575933      5.787542
  N      -2.520539      0.300469      5.071000
  H      -2.409102      5.106406      4.736794
  H      -3.618349      4.971966      6.025049
  H      -1.149460      3.232346      5.535909
  H      -1.498814      4.215888      6.985511
  H      -0.764021     -0.367359      6.052557
  H      -0.563600      1.155737      5.169424
  H      -2.099025      0.618765      7.767368
  H      -0.723868      1.741581      7.564647
  H      -5.290775      2.025827      8.838733
  H      -4.082755      0.752598      8.614498
  H      -3.950617      3.681596      7.732564
  H      -2.845351      2.848880      8.862248
  C      -4.461463      4.125604      3.461854
  C      -5.707893      4.895431      3.934712
  C      -6.877304      3.999970      4.286947
  O      -7.292125      3.358072      3.048462
  C      -8.474503      2.746288      3.032487
  N      -9.246394      2.731326      4.105938
  C     -10.478288      2.169887      3.965266
  N     -11.017544      1.643701      2.885518
  C     -10.208100      1.612276      1.782586
  C     -10.667563      1.032302      0.576706
  C      -9.812068      0.989747     -0.502203
  C      -8.506899      1.521914     -0.375257
  N      -8.041917      2.086548      0.732127
  C      -8.883836      2.137339      1.795140
  C      -2.489791     -0.844024      4.170217
  C      -1.919052     -0.513611      2.783277
  C      -2.135480     -1.664355      1.813282
  O      -1.918341     -1.262702      0.428874
  C      -2.924453     -0.609153     -0.163292
  N      -4.041944     -0.353510      0.489769
  C      -5.024199      0.311110     -0.168746
  N      -5.011162      0.730681     -1.421459
  C      -3.857510      0.472984     -2.114511
  C      -3.729044      0.885070     -3.462976
  C      -2.552592      0.620301     -4.129660
  C      -1.510814     -0.053734     -3.451138
  N      -1.587452     -0.460904     -2.191318
  C      -2.743884     -0.201668     -1.532455
  C      -6.239722      0.396997      6.945687
  C      -5.813505     -1.011863      7.406796
  C      -6.767482     -2.111646      6.980594
  O      -6.597294     -2.366150      5.555437
  C      -7.581509     -2.068887      4.704821
  N      -8.737316     -1.587108      5.124559
  C      -9.678647     -1.325082      4.178869
  N      -9.583779     -1.482034      2.875834
  C      -8.384538     -1.966039      2.426748
  C      -8.165622     -2.142756      1.040443
  C      -6.945455     -2.623446      0.621230
  C      -5.959594     -2.937276      1.584642
  N      -6.123807     -2.788166      2.891020
  C      -7.317596     -2.299431      3.306475
  H      -3.783186      4.838333      2.953112
  H      -4.767920      3.380332      2.713413
  H      -5.465207      5.507472      4.817932
  H      -6.025989      5.594838      3.144662
  H      -7.724165      4.564190      4.701043
  H      -6.593597      3.215722      5.011801
  H     -11.093162      2.173206      4.869935
  H     -11.676856      0.617578      0.541923
  H     -10.126169      0.545132     -1.448865
  H      -7.806950      1.469572     -1.215207
  H      -1.914828     -1.669303      4.633999
  H      -3.517800     -1.211867      4.036073
  H      -0.851610     -0.255212      2.841724
  H      -2.462946      0.366106      2.410220
  H      -3.157859     -2.052144      1.912036
  H      -1.417186     -2.479769      1.966137
  H      -5.917037      0.524765      0.425854
  H      -4.564442      1.403934     -3.935827
  H      -2.411853      0.923241     -5.168366
  H      -0.572118     -0.267534     -3.971458
  H      -6.717302      0.330895      5.959503
  H      -7.005166      0.788213      7.646261
  H      -4.817924     -1.234108      6.988702
  H      -5.720599     -1.053431      8.503811
  H      -7.816054     -1.863394      7.187620
  H      -6.511096     -3.064775      7.463160
  H     -10.624934     -0.927672      4.559757
  H      -8.967924     -1.886485      0.344999
  H      -6.727981     -2.762580     -0.439505
  H      -4.992111     -3.328310      1.259620
  N      -5.242250      0.903451      3.894556
  N      -6.008430      0.504887      3.139913
97
Coordinates from ORCA-job orca E -6531.961057548711
  N      -3.694747      3.431808      4.483593
  Mo     -4.025900      1.609360      5.207528
  N      -5.166040      1.363912      6.821443
  C      -4.568555      1.688059      8.115133
  C      -3.477111      2.731988      7.928887
  N      -2.630165      2.370387      6.761215
  C      -1.940769      3.544218      6.167657
  C      -2.918948      4.345703      5.323483
  C      -1.672381      1.274037      7.068353
  C      -1.341253      0.512073      5.789714
  N      -2.583058      0.263006      5.060989
  H      -2.345996      5.052485      4.692918
  H      -3.565979      4.967212      5.974336
  H      -1.148311      3.152353      5.515279
  H      -1.470939      4.161642      6.954327
  H      -0.854399     -0.442087      6.068123
  H      -0.604803      1.066242      5.172280
  H      -2.172273      0.587906      7.765323
  H      -0.768909      1.674576      7.562686
  H      -5.331225      2.092280      8.810625
  H      -4.155783      0.786121      8.612414
  H      -3.941924      3.701820      7.701881
  H      -2.861852      2.848237      8.839425
  C      -4.402779      4.110732      3.404515
  C      -5.627708      4.929722      3.850093
  C      -6.817711      4.078293      4.238804
  O      -7.252107      3.410772      3.022474
  C      -8.415561      2.766379      3.049124
  N      -9.155278      2.740033      4.145180
  C     -10.374412      2.143793      4.043667
  N     -10.928257      1.592350      2.983496
  C     -10.149511      1.575674      1.856911
  C     -10.624369      0.973581      0.668906
  C      -9.800133      0.950035     -0.435715
  C      -8.509795      1.523141     -0.350504
  N      -8.030834      2.106797      0.739836
  C      -8.842525      2.137860      1.826569
  C      -2.549782     -0.866105      4.141701
  C      -1.937324     -0.514227      2.777628
  C      -2.104154     -1.652428      1.783319
  O      -1.894399     -1.214659      0.408232
  C      -2.918858     -0.580920     -0.171195
  N      -4.050428     -0.387106      0.480622
  C      -5.050926      0.262461     -0.164979
  N      -5.043855      0.720120     -1.403001
  C      -3.879588      0.521335     -2.096416
  C      -3.760107      0.973879     -3.433023
  C      -2.573509      0.767078     -4.102658
  C      -1.511422      0.111438     -3.437271
  N      -1.578361     -0.330072     -2.188680
  C      -2.745418     -0.128920     -1.528024
  C      -6.293194      0.443061      6.932433
  C      -5.882647     -0.958054      7.428922
  C      -6.833609     -2.063043      7.008630
  O      -6.638269     -2.347210      5.592599
  C      -7.612096     -2.085012      4.717712
  N      -8.784608     -1.615397      5.104116
  C      -9.713341     -1.395028      4.135952
  N      -9.591646     -1.581347      2.838613
  C      -8.373358     -2.048413      2.422882
  C      -8.122839     -2.249479      1.045111
  C      -6.884938     -2.714754      0.659509
  C      -5.914311     -2.990776      1.648207
  N      -6.107633     -2.816115      2.947917
  C      -7.317745     -2.340951      3.329233
  H      -3.696456      4.792843      2.891371
  H      -4.724574      3.362600      2.665721
  H      -5.367459      5.569941      4.708017
  H      -5.924445      5.605559      3.032043
  H      -7.646349      4.680467      4.635762
  H      -6.553651      3.314011      4.990733
  H     -10.964682      2.136222      4.965121
  H     -11.620134      0.529564      0.667804
  H     -10.124670      0.488774     -1.370070
  H      -7.833082      1.491172     -1.210799
  H      -1.998451     -1.707760      4.604736
  H      -3.578854     -1.216186      3.974073
  H      -0.876064     -0.243742      2.875999
  H      -2.477800      0.364747      2.398387
  H      -3.110995     -2.082152      1.865055
  H      -1.355799     -2.443065      1.921486
  H      -5.953490      0.427794      0.429641
  H      -4.610909      1.476101     -3.895272
  H      -2.439988      1.101697     -5.132520
  H      -0.563882     -0.056654     -3.959024
  H      -6.758415      0.362492      5.941109
  H      -7.065599      0.853417      7.614695
  H      -4.880878     -1.193443      7.032889
  H      -5.811291     -0.979465      8.528193
  H      -7.884354     -1.805522      7.192694
  H      -6.589491     -3.005899      7.517030
  H     -10.674402     -1.009485      4.490066
  H      -8.915146     -2.023789      0.330569
  H      -6.642965     -2.871601     -0.393230
  H      -4.934043     -3.371469      1.349929
  N      -5.286489      0.907332      3.879762
  N      -6.059157      0.503025      3.134386
97
Coordinates from ORCA-job orca E -6531.961471988041
  N      -3.677841      3.430726      4.466353
  Mo     -4.056249      1.618317      5.188449
  N      -5.210414      1.387585      6.796195
  C      -4.623868      1.713275      8.095316
  C      -3.510995      2.734659      7.914543
  N      -2.662254      2.350953      6.756879
  C      -1.942478      3.509474      6.169913
  C      -2.894403      4.329202      5.315592
  C      -1.732884      1.234732      7.074371
  C      -1.400786      0.469839      5.797979
  N      -2.634900      0.243161      5.047291
  H      -2.299680      5.023104      4.690653
  H      -3.534638      4.966322      5.958180
  H      -1.153561      3.098123      5.523986
  H      -1.464929      4.116182      6.960365
  H      -0.932657     -0.492408      6.080457
  H      -0.644314      1.012740      5.193185
  H      -2.255784      0.558280      7.765011
  H      -0.827600      1.616525      7.581566
  H      -5.389170      2.137071      8.776522
  H      -4.236284      0.808050      8.604982
  H      -3.951535      3.714791      7.683680
  H      -2.901546      2.838598      8.830911
  C      -4.341958      4.118545      3.366336
  C      -5.547021      4.979308      3.786021
  C      -6.752188      4.166654      4.209364
  O      -7.211918      3.475228      3.017539
  C      -8.363128      2.816737      3.085221
  N      -9.066422      2.787174      4.203157
  C     -10.269572      2.154510      4.152724
  N     -10.838252      1.562717      3.122465
  C     -10.095991      1.553451      1.970025
  C     -10.585323      0.908542      0.811354
  C      -9.802165      0.898375     -0.323221
  C      -8.534918      1.526826     -0.295599
  N      -8.042389      2.147690      0.767676
  C      -8.813604      2.161817      1.882631
  C      -2.586565     -0.876836      4.116995
  C      -1.945448     -0.505841      2.769880
  C      -2.075733     -1.632517      1.755653
  O      -1.887000     -1.167732      0.385630
  C      -2.925666     -0.554532     -0.185889
  N      -4.062954     -0.395665      0.466688
  C      -5.077299      0.236809     -0.176211
  N      -5.077238      0.709225     -1.407216
  C      -3.908315      0.543384     -2.101807
  C      -3.798655      1.009638     -3.434087
  C      -2.607633      0.834645     -4.106811
  C      -1.531260      0.196824     -3.446798
  N      -1.589210     -0.254917     -2.201585
  C      -2.760301     -0.085434     -1.539205
  C      -6.347971      0.476513      6.895711
  C      -5.963648     -0.918086      7.429829
  C      -6.913108     -2.023629      7.004795
  O      -6.676254     -2.339122      5.602661
  C      -7.629388     -2.106861      4.697335
  N      -8.815532     -1.641265      5.042923
  C      -9.721915     -1.451084      4.048162
  N      -9.566083     -1.662744      2.757778
  C      -8.331259     -2.122808      2.383014
  C      -8.040167     -2.342540      1.016681
  C      -6.788478     -2.806272      0.672819
  C      -5.844792     -3.061188      1.693099
  N      -6.073924     -2.862960      2.983542
  C      -7.297243     -2.390035      3.322431
  H      -3.608676      4.773372      2.856286
  H      -4.674356      3.374089      2.629870
  H      -5.269767      5.645802      4.619136
  H      -5.827093      5.629863      2.941342
  H      -7.564246      4.798683      4.594474
  H      -6.501312      3.419137      4.980447
  H     -10.828731      2.143406      5.094054
  H     -11.560972      0.423963      0.856281
  H     -10.136999      0.403119     -1.235651
  H      -7.890323      1.508657     -1.180336
  H      -2.043586     -1.724172      4.580744
  H      -3.612878     -1.224525      3.925297
  H      -0.888426     -0.228255      2.896962
  H      -2.482032      0.376067      2.392865
  H      -3.064610     -2.103074      1.829882
  H      -1.297359     -2.396503      1.874759
  H      -5.985928      0.373797      0.415688
  H      -4.660844      1.497303     -3.891074
  H      -2.481578      1.179844     -5.134153
  H      -0.580438      0.054146     -3.970575
  H      -6.790275      0.382490      5.894977
  H      -7.133399      0.908890      7.548937
  H      -4.951972     -1.168556      7.068112
  H      -5.925209     -0.920292      8.531100
  H      -7.966946     -1.752156      7.149123
  H      -6.695701     -2.956173      7.543522
  H     -10.694757     -1.067803      4.369641
  H      -8.812158     -2.128644      0.276832
  H      -6.515476     -2.977164     -0.369413
  H      -4.853317     -3.438227      1.426186
  N      -5.318636      0.917534      3.865510
  N      -6.099971      0.492921      3.140498
97
Coordinates from ORCA-job orca E -6531.961805828913
  N      -3.656864      3.419996      4.443174
  Mo     -4.091877      1.622297      5.172772
  N      -5.256098      1.420859      6.777916
  C      -4.676346      1.756557      8.077656
  C      -3.538845      2.749119      7.892253
  N      -2.692134      2.329101      6.746384
  C      -1.935599      3.463949      6.159140
  C      -2.859702      4.302727      5.293351
  C      -1.800302      1.187454      7.078875
  C      -1.474435      0.409317      5.809882
  N      -2.701995      0.212851      5.039851
  H      -2.242549      4.978972      4.670576
  H      -3.489560      4.959557      5.926593
  H      -1.151286      3.028518      5.523723
  H      -1.450022      4.061670      6.951526
  H      -1.035350     -0.563873      6.101552
  H      -0.693296      0.930432      5.217427
  H      -2.352442      0.531333      7.766260
  H      -0.891049      1.545455      7.595398
  H      -5.439801      2.206426      8.743656
  H      -4.312401      0.851285      8.603782
  H      -3.951074      3.737323      7.645768
  H      -2.933902      2.848359      8.812152
  C      -4.277831      4.111575      3.321017
  C      -5.456847      5.019796      3.714021
  C      -6.681220      4.250909      4.160262
  O      -7.157824      3.547140      2.984030
  C      -8.281461      2.847496      3.086807
  N      -8.950823      2.793066      4.224308
  C     -10.125360      2.108227      4.212616
  N     -10.695954      1.486318      3.201053
  C      -9.986769      1.503979      2.026318
  C     -10.476665      0.829215      0.884725
  C      -9.726677      0.848221     -0.271813
  C      -8.490609      1.536277     -0.283221
  N      -8.000266      2.188006      0.761896
  C      -8.738045      2.169724      1.898133
  C      -2.643756     -0.885910      4.086319
  C      -1.974593     -0.485998      2.762366
  C      -2.050767     -1.604566      1.733678
  O      -1.877570     -1.109656      0.371709
  C      -2.938959     -0.529126     -0.190274
  N      -4.082519     -0.432889      0.463464
  C      -5.121194      0.172472     -0.168114
  N      -5.138270      0.673750     -1.387358
  C      -3.961811      0.572724     -2.083154
  C      -3.869061      1.074683     -3.403080
  C      -2.670018      0.965593     -4.076012
  C      -1.569739      0.356861     -3.428227
  N      -1.612236     -0.127024     -2.194536
  C      -2.790287     -0.022094     -1.532210
  C      -6.395117      0.512439      6.879061
  C      -6.020271     -0.873897      7.439884
  C      -6.967084     -1.982784      7.017615
  O      -6.707757     -2.319610      5.625158
  C      -7.655914     -2.125047      4.704888
  N      -8.852566     -1.670388      5.028485
  C      -9.752780     -1.517126      4.022399
  N      -9.581078     -1.756924      2.738708
  C      -8.334343     -2.203714      2.385675
  C      -8.023677     -2.444246      1.027413
  C      -6.760698     -2.893384      0.704791
  C      -5.824369     -3.112229      1.739194
  N      -6.070132     -2.892268      3.023131
  C      -7.305207     -2.433490      3.340173
  H      -3.516241      4.731385      2.808771
  H      -4.627313      3.368193      2.590823
  H      -5.160478      5.702635      4.526849
  H      -5.719280      5.651521      2.849602
  H      -7.477448      4.910990      4.532036
  H      -6.449630      3.515422      4.947335
  H     -10.655868      2.080350      5.169373
  H     -11.425807      0.298769      0.960730
  H     -10.061814      0.330884     -1.171742
  H      -7.869889      1.540317     -1.184722
  H      -2.114307     -1.748007      4.539199
  H      -3.668835     -1.221066      3.866761
  H      -0.927531     -0.184365      2.919813
  H      -2.521865      0.389296      2.384597
  H      -3.018754     -2.120004      1.794434
  H      -1.239222     -2.335225      1.844760
  H      -6.036397      0.257795      0.423367
  H      -4.750322      1.537591     -3.850004
  H      -2.556229      1.340076     -5.094528
  H      -0.613157      0.266724     -3.952676
  H      -6.827309      0.402893      5.876042
  H      -7.185743      0.960006      7.514393
  H      -5.002920     -1.130912      7.098100
  H      -5.997943     -0.859255      8.540954
  H      -8.022776     -1.706622      7.137970
  H      -6.763541     -2.906640      7.575883
  H     -10.733531     -1.139335      4.325786
  H      -8.789251     -2.253493      0.275410
  H      -6.472509     -3.077971     -0.331007
  H      -4.823511     -3.477029      1.487927
  N      -5.360810      0.934446      3.851735
  N      -6.149346      0.504222      3.136479
97
Coordinates from ORCA-job orca E -6531.962111795967
  N      -3.648093      3.441845      4.466946
  Mo     -4.115188      1.639899      5.175584
  N      -5.288001      1.428503      6.770425
  C      -4.729131      1.774881      8.076204
  C      -3.582596      2.757989      7.899920
  N      -2.726788      2.322059      6.766833
  C      -1.943652      3.448803      6.195958
  C      -2.846458      4.306649      5.324722
  C      -1.862701      1.160732      7.106117
  C      -1.527980      0.389767      5.836740
  N      -2.741647      0.214418      5.040140
  H      -2.212758      4.978369      4.713619
  H      -3.473123      4.971348      5.953772
  H      -1.153612      3.007766      5.572487
  H      -1.464211      4.034048      7.001110
  H      -1.102290     -0.589956      6.125535
  H      -0.729298      0.911821      5.270387
  H      -2.441423      0.513705      7.779678
  H      -0.956523      1.498264      7.639903
  H      -5.501745      2.230077      8.726289
  H      -4.371797      0.871860      8.610726
  H      -3.979723      3.748535      7.640464
  H      -2.987944      2.855974      8.826364
  C      -4.230246      4.137913      3.327190
  C      -5.391730      5.078169      3.699123
  C      -6.634559      4.341540      4.148306
  O      -7.123003      3.635319      2.979623
  C      -8.239490      2.925802      3.096267
  N      -8.897178      2.870571      4.239671
  C     -10.049258      2.151395      4.253394
  N     -10.608342      1.494627      3.258421
  C      -9.915043      1.519817      2.072852
  C     -10.396761      0.812392      0.947105
  C      -9.664921      0.844033     -0.220687
  C      -8.456178      1.576806     -0.259471
  N      -7.975649      2.262060      0.769424
  C      -8.693334      2.227371      1.917412
  C      -2.667754     -0.869758      4.071534
  C      -2.002595     -0.446045      2.754065
  C      -2.051275     -1.568932      1.728534
  O      -1.894552     -1.071095      0.364450
  C      -2.970348     -0.517596     -0.196427
  N      -4.109783     -0.438580      0.464890
  C      -5.166017      0.136091     -0.167271
  N      -5.203155      0.624403     -1.392101
  C      -4.028439      0.543132     -2.095286
  C      -3.954784      1.033876     -3.419880
  C      -2.757165      0.943788     -4.098213
  C      -1.641061      0.363539     -3.452041
  N      -1.666769     -0.110508     -2.213813
  C      -2.841756     -0.022670     -1.545065
  C      -6.417662      0.509127      6.857322
  C      -6.037364     -0.872680      7.426210
  C      -6.970787     -1.987791      6.987839
  O      -6.679362     -2.324484      5.602529
  C      -7.623580     -2.158609      4.671806
  N      -8.824058     -1.706592      4.982951
  C      -9.722492     -1.575201      3.973713
  N      -9.544839     -1.836347      2.695002
  C      -8.294466     -2.281334      2.353470
  C      -7.976014     -2.537379      1.000236
  C      -6.710496     -2.986455      0.688223
  C      -5.777036     -3.187064      1.729249
  N      -6.026941     -2.948307      3.008539
  C      -7.265991     -2.489904      3.314816
  H      -3.446558      4.733060      2.819338
  H      -4.587838      3.398563      2.596537
  H      -5.082959      5.764038      4.503732
  H      -5.639753      5.702474      2.825384
  H      -7.420104      5.019095      4.511771
  H      -6.421108      3.606693      4.940098
  H     -10.568278      2.126987      5.215610
  H     -11.324530      0.248404      1.044471
  H      -9.994104      0.305480     -1.110361
  H      -7.847531      1.584308     -1.168493
  H      -2.126918     -1.732432      4.511498
  H      -3.689454     -1.214131      3.846614
  H      -0.962726     -0.117859      2.915115
  H      -2.571936      0.418121      2.380068
  H      -3.006962     -2.110362      1.792833
  H      -1.219131     -2.277864      1.840112
  H      -6.080304      0.203810      0.428014
  H      -4.849259      1.473813     -3.864532
  H      -2.657917      1.310903     -5.121109
  H      -0.686733      0.288407     -3.982169
  H      -6.836412      0.388877      5.850688
  H      -7.219615      0.956711      7.476795
  H      -5.011607     -1.120522      7.101330
  H      -6.028936     -0.855790      8.526749
  H      -8.031078     -1.717557      7.078450
  H      -6.779085     -2.908541      7.555275
  H     -10.703452     -1.193042      4.267907
  H      -8.737934     -2.356871      0.242527
  H      -6.416317     -3.182712     -0.343174
  H      -4.774372     -3.555586      1.486969
  N      -5.380438      0.969768      3.845553
  N      -6.172366      0.531344      3.137979
97
Coordinates from ORCA-job orca E -6531.962368045097
  N      -3.634965      3.415777      4.447449
  Mo     -4.148340      1.632293      5.170151
  N      -5.323835      1.448212      6.765301
  C      -4.771868      1.810916      8.068501
  C      -3.607946      2.770890      7.882309
  N      -2.755415      2.301905      6.759556
  C      -1.941484      3.405511      6.184788
  C      -2.819570      4.274196      5.296902
  C      -1.922789      1.120105      7.111859
  C      -1.591784      0.337868      5.848122
  N      -2.799935      0.185172      5.036938
  H      -2.166869      4.924289      4.682456
  H      -3.434506      4.961028      5.913682
  H      -1.153720      2.943490      5.574556
  H      -1.459167      3.987919      6.990257
  H      -1.189512     -0.649932      6.143823
  H      -0.776018      0.842603      5.291090
  H      -2.524786      0.490466      7.781019
  H      -1.013637      1.436348      7.653395
  H      -5.542615      2.288865      8.703634
  H      -4.430771      0.912502      8.621591
  H      -3.986173      3.763220      7.602333
  H      -3.015663      2.874918      8.809423
  C      -4.182257      4.097542      3.282979
  C      -5.315117      5.083703      3.621148
  C      -6.576789      4.394299      4.093490
  O      -7.081970      3.664715      2.946283
  C      -8.183025      2.936970      3.099130
  N      -8.802894      2.875073      4.262993
  C      -9.930525      2.118360      4.318549
  N     -10.497361      1.432593      3.348586
  C      -9.847076      1.473282      2.140000
  C     -10.344178      0.741233      1.036436
  C      -9.654166      0.793356     -0.156014
  C      -8.475072      1.569137     -0.241767
  N      -7.980240      2.276012      0.766652
  C      -8.655649      2.222250      1.939766
  C      -2.717173     -0.873039      4.040123
  C      -2.029288     -0.419359      2.744397
  C      -2.039070     -1.529942      1.704883
  O      -1.887502     -1.010203      0.348160
  C      -2.973910     -0.477376     -0.214840
  N      -4.122147     -0.435790      0.434927
  C      -5.185315      0.122170     -0.200857
  N      -5.222187      0.627495     -1.419112
  C      -4.037645      0.586953     -2.109401
  C      -3.960743      1.101050     -3.424911
  C      -2.753159      1.051367     -4.089224
  C      -1.630831      0.488576     -3.439246
  N      -1.658983     -0.006474     -2.209186
  C      -2.843776      0.041782     -1.553414
  C      -6.453002      0.530663      6.859470
  C      -6.082591     -0.844676      7.449124
  C      -7.017667     -1.954817      7.008985
  O      -6.709140     -2.296216      5.627612
  C      -7.647510     -2.159264      4.687113
  N      -8.857960     -1.721807      4.978915
  C      -9.748752     -1.619792      3.959120
  N      -9.553308     -1.897207      2.685708
  C      -8.292987     -2.326835      2.364281
  C      -7.956812     -2.600258      1.018433
  C      -6.683337     -3.040101      0.728988
  C      -5.757372     -3.212716      1.783651
  N      -6.022402     -2.952998      3.054272
  C      -7.270817     -2.504430      3.339764
  H      -3.375232      4.652235      2.765277
  H      -4.560531      3.350935      2.571095
  H      -4.985318      5.785592      4.402256
  H      -5.548663      5.685773      2.728822
  H      -7.345887      5.102163      4.434392
  H      -6.381400      3.680194      4.909085
  H     -10.417734      2.083908      5.298121
  H     -11.247332      0.143844      1.168804
  H      -9.996325      0.239136     -1.031732
  H      -7.897863      1.589600     -1.170748
  H      -2.188104     -1.750988      4.464377
  H      -3.736899     -1.203876      3.789746
  H      -1.000295     -0.075437      2.934417
  H      -2.604864      0.439243      2.367309
  H      -2.979416     -2.097248      1.757871
  H      -1.188692     -2.215733      1.813600
  H      -6.106118      0.163175      0.387546
  H      -4.860755      1.525157     -3.873367
  H      -2.651346      1.437865     -5.104724
  H      -0.668562      0.445430     -3.958923
  H      -6.867126      0.396938      5.852594
  H      -7.256587      0.989110      7.468646
  H      -5.056843     -1.101433      7.135862
  H      -6.083542     -0.815751      8.549931
  H      -8.075636     -1.676091      7.085880
  H      -6.841326     -2.874775      7.583737
  H     -10.736754     -1.246985      4.237274
  H      -8.713873     -2.443963      0.249157
  H      -6.376528     -3.251271     -0.294950
  H      -4.749953     -3.579082      1.560949
  N      -5.412856      0.970898      3.834329
  N      -6.199198      0.526973      3.123681
97
Coordinates from ORCA-job orca E -6531.962681699995
  N      -3.636446      3.395694      4.461423
  Mo     -4.156730      1.616670      5.196368
  N      -5.322207      1.437426      6.796227
  C      -4.772641      1.813654      8.094831
  C      -3.609323      2.771773      7.896695
  N      -2.759339      2.295232      6.774981
  C      -1.941017      3.392865      6.195335
  C      -2.813568      4.259095      5.298315
  C      -1.930086      1.109649      7.127409
  C      -1.600968      0.323270      5.865221
  N      -2.809578      0.172373      5.055530
  H      -2.155871      4.897142      4.677104
  H      -3.421260      4.958075      5.908317
  H      -1.151724      2.927011      5.591375
  H      -1.461592      3.979633      6.999315
  H      -1.203256     -0.665825      6.163897
  H      -0.784748      0.824410      5.307035
  H      -2.533266      0.482735      7.796946
  H      -1.018124      1.420908      7.666525
  H      -5.543238      2.297938      8.724656
  H      -4.430037      0.921855      8.658585
  H      -3.990973      3.759432      7.604078
  H      -3.014339      2.888832      8.820027
  C      -4.170116      4.061625      3.281311
  C      -5.291412      5.069346      3.595875
  C      -6.575714      4.409274      4.051040
  O      -7.080710      3.682342      2.900444
  C      -8.181396      2.952265      3.052021
  N      -8.803967      2.894356      4.215397
  C      -9.925562      2.127000      4.269696
  N     -10.483571      1.432421      3.301596
  C      -9.837011      1.478884      2.092882
  C     -10.334944      0.747369      0.989366
  C      -9.643831      0.803546     -0.201747
  C      -8.468837      1.584507     -0.288236
  N      -7.973403      2.292198      0.720364
  C      -8.649464      2.236175      1.894351
  C      -2.717031     -0.866320      4.038687
  C      -2.054035     -0.382543      2.739587
  C      -2.035601     -1.490409      1.696299
  O      -1.881754     -0.971082      0.339903
  C      -2.973722     -0.456134     -0.231324
  N      -4.126739     -0.430036      0.409779
  C      -5.192657      0.112835     -0.231421
  N      -5.230579      0.615451     -1.450989
  C      -4.040869      0.592351     -2.132333
  C      -3.962038      1.108408     -3.446961
  C      -2.749081      1.076067     -4.101316
  C      -1.623231      0.530014     -3.443842
  N      -1.651859      0.034218     -2.214422
  C      -2.842677      0.064841     -1.567527
  C      -6.442978      0.511878      6.901637
  C      -6.059628     -0.863729      7.483433
  C      -6.991332     -1.974763      7.041539
  O      -6.692129     -2.298158      5.651486
  C      -7.643994     -2.170156      4.724173
  N      -8.855329     -1.745979      5.031138
  C      -9.759013     -1.649002      4.021677
  N      -9.575472     -1.920867      2.745150
  C      -8.316931     -2.339082      2.408767
  C      -7.997095     -2.612313      1.057864
  C      -6.724586     -3.039766      0.752627
  C      -5.782546     -3.202230      1.795718
  N      -6.033282     -2.944587      3.069854
  C      -7.281045     -2.506658      3.371988
  H      -3.352052      4.597323      2.759807
  H      -4.554767      3.305683      2.582866
  H      -4.958325      5.765513      4.380678
  H      -5.503561      5.674937      2.700807
  H      -7.334940      5.136278      4.373379
  H      -6.406827      3.697268      4.876013
  H     -10.414876      2.090194      5.249085
  H     -11.236159      0.147967      1.118876
  H      -9.987063      0.250869     -1.078559
  H      -7.892404      1.606696     -1.218309
  H      -2.168207     -1.740138      4.442443
  H      -3.732007     -1.211982      3.793945
  H      -1.037450     -0.004682      2.925723
  H      -2.661484      0.454756      2.364711
  H      -2.966270     -2.072363      1.745243
  H      -1.174430     -2.159770      1.814240
  H      -6.115482      0.142005      0.353544
  H      -4.864694      1.518352     -3.902358
  H      -2.646053      1.465196     -5.115166
  H      -0.656067      0.500381     -3.955955
  H      -6.868169      0.376034      5.898995
  H      -7.243046      0.961976      7.522493
  H      -5.037732     -1.114208      7.156292
  H      -6.048089     -0.840207      8.585135
  H      -8.048899     -1.700426      7.130342
  H      -6.806809     -2.901608      7.604266
  H     -10.746550     -1.286801      4.312980
  H      -8.767529     -2.467881      0.297771
  H      -6.429438     -3.248904     -0.276322
  H      -4.776807     -3.562674      1.562954
  N      -5.418803      0.961462      3.850658
  N      -6.192140      0.524730      3.123108
97
Coordinates from ORCA-job orca E -6531.962947435569
  N      -3.623592      3.377925      4.462784
  Mo     -4.178967      1.613402      5.205023
  N      -5.350870      1.447662      6.801015
  C      -4.811988      1.833800      8.100023
  C      -3.635648      2.777246      7.900885
  N      -2.783286      2.285294      6.787714
  C      -1.945175      3.369569      6.212579
  C      -2.795771      4.240243      5.298776
  C      -1.973921      1.087837      7.147840
  C      -1.640873      0.297686      5.887690
  N      -2.843704      0.161521      5.066188
  H      -2.122053      4.861467      4.677880
  H      -3.398204      4.953981      5.896010
  H      -1.154531      2.891743      5.620563
  H      -1.468965      3.955600      7.019179
  H      -1.258835     -0.696916      6.188697
  H      -0.813817      0.788994      5.336158
  H      -2.593694      0.466830      7.807919
  H      -1.063258      1.384352      7.698033
  H      -5.582906      2.335602      8.715954
  H      -4.486823      0.946456      8.680485
  H      -4.005600      3.765535      7.595369
  H      -3.045166      2.898526      8.826561
  C      -4.118550      4.027944      3.256665
  C      -5.217386      5.071472      3.530030
  C      -6.516966      4.453371      3.996841
  O      -7.037484      3.708183      2.864047
  C      -8.134810      2.976573      3.045574
  N      -8.734454      2.932536      4.222708
  C      -9.844277      2.150538      4.310766
  N     -10.410431      1.430930      3.365077
  C      -9.795186      1.473117      2.140869
  C     -10.308564      0.721605      1.058391
  C      -9.648470      0.777595     -0.150256
  C      -8.492985      1.582693     -0.276128
  N      -7.982761      2.307024      0.711905
  C      -8.624942      2.247337      1.905977
  C      -2.746310     -0.863856      4.036933
  C      -2.093727     -0.363085      2.737461
  C      -2.070272     -1.463039      1.685208
  O      -1.909661     -0.935085      0.332409
  C      -3.006312     -0.432296     -0.244458
  N      -4.165885     -0.434219      0.386128
  C      -5.237222      0.089588     -0.262305
  N      -5.275558      0.598039     -1.479772
  C      -4.079199      0.605970     -2.149282
  C      -4.000255      1.132603     -3.460455
  C      -2.781019      1.131365     -4.102908
  C      -1.649179      0.605772     -3.437931
  N      -1.677031      0.100958     -2.211743
  C      -2.874552      0.100905     -1.576164
  C      -6.469521      0.518371      6.906455
  C      -6.090030     -0.853954      7.498849
  C      -7.013531     -1.967102      7.045293
  O      -6.693770     -2.288549      5.658723
  C      -7.636086     -2.179803      4.719816
  N      -8.857936     -1.771131      5.006776
  C      -9.748128     -1.693753      3.982632
  N      -9.542743     -1.974490      2.710849
  C      -8.275153     -2.380530      2.396082
  C      -7.933681     -2.668470      1.052341
  C      -6.651024     -3.079439      0.768069
  C      -5.720709     -3.212616      1.824422
  N      -5.994008     -2.945324      3.093579
  C      -7.250891     -2.522223      3.375256
  H      -3.278603      4.531116      2.737102
  H      -4.514641      3.264451      2.571304
  H      -4.874797      5.782028      4.297952
  H      -5.409934      5.656097      2.616725
  H      -7.260394      5.207364      4.296306
  H      -6.366380      3.759866      4.840220
  H     -10.314460      2.126942      5.298464
  H     -11.194572      0.107275      1.215502
  H     -10.004335      0.208433     -1.011442
  H      -7.945909      1.610204     -1.224449
  H      -2.189841     -1.736997      4.428363
  H      -3.759464     -1.214839      3.794189
  H      -1.079241      0.019649      2.923968
  H      -2.707072      0.472145      2.368159
  H      -3.002391     -2.044729      1.727514
  H      -1.208541     -2.133177      1.805321
  H      -6.167478      0.089344      0.311766
  H      -4.907514      1.525395     -3.922660
  H      -2.677551      1.530102     -5.113138
  H      -0.677277      0.601029     -3.940561
  H      -6.888036      0.373554      5.901873
  H      -7.275884      0.969065      7.519236
  H      -5.063234     -1.103172      7.183455
  H      -6.092087     -0.827123      8.599957
  H      -8.073658     -1.694369      7.119936
  H      -6.835479     -2.894972      7.607490
  H     -10.744461     -1.338414      4.257041
  H      -8.696134     -2.548902      0.280397
  H      -6.339087     -3.297849     -0.255208
  H      -4.706436     -3.558387      1.608565
  N      -5.430764      0.964785      3.844052
  N      -6.190665      0.533592      3.099962
97
Coordinates from ORCA-job orca E -6531.963235099221
  N      -3.619038      3.354869      4.454050
  Mo     -4.194806      1.600468      5.210313
  N      -5.369904      1.448177      6.805198
  C      -4.837663      1.845379      8.103368
  C      -3.656486      2.782416      7.900052
  N      -2.801238      2.280526      6.794328
  C      -1.954373      3.356039      6.218638
  C      -2.790486      4.221213      5.287285
  C      -2.002278      1.080622      7.165239
  C      -1.663577      0.283439      5.910783
  N      -2.861357      0.149528      5.079718
  H      -2.106504      4.827513      4.663091
  H      -3.389477      4.948287      5.871774
  H      -1.161305      2.867612      5.637338
  H      -1.482204      3.947879      7.023295
  H      -1.289754     -0.711642      6.219339
  H      -0.829771      0.766495      5.360383
  H      -2.631196      0.463719      7.821225
  H      -1.093738      1.371754      7.722980
  H      -5.609637      2.359766      8.708567
  H      -4.524277      0.963673      8.698352
  H      -4.022286      3.769678      7.585226
  H      -3.068731      2.909955      8.826939
  C      -4.074403      3.986444      3.222886
  C      -5.152948      5.060921      3.452767
  C      -6.466762      4.484167      3.929392
  O      -7.003944      3.724132      2.814328
  C      -8.094923      2.991110      3.023139
  N      -8.669439      2.950220      4.213595
  C      -9.767881      2.155518      4.332151
  N     -10.345192      1.420082      3.404916
  C      -9.761677      1.465819      2.165569
  C     -10.290145      0.701272      1.100053
  C      -9.661606      0.757711     -0.124734
  C      -8.522001      1.579862     -0.283318
  N      -7.998762      2.316622      0.687550
  C      -8.607804      2.252707      1.897875
  C      -2.749284     -0.867994      4.043761
  C      -2.118591     -0.340019      2.742767
  C      -2.075106     -1.426138      1.677248
  O      -1.912609     -0.881776      0.333163
  C      -3.012458     -0.396710     -0.250762
  N      -4.180022     -0.435943      0.363851
  C      -5.254912      0.067510     -0.294064
  N      -5.289415      0.587949     -1.505515
  C      -4.085884      0.632506     -2.159000
  C      -4.004237      1.172745     -3.464648
  C      -2.777951      1.208429     -4.092666
  C      -1.640960      0.706557     -3.417572
  N      -1.670967      0.191121     -2.196050
  C      -2.876007      0.153705     -1.575737
  C      -6.485620      0.513556      6.912817
  C      -6.103801     -0.855760      7.512126
  C      -7.023590     -1.974086      7.059698
  O      -6.702878     -2.299420      5.673099
  C      -7.646981     -2.199253      4.735941
  N      -8.870404     -1.795194      5.023602
  C      -9.761416     -1.724085      4.000071
  N      -9.558634     -2.009938      2.729828
  C      -8.290079     -2.413222      2.414244
  C      -7.952013     -2.709530      1.071556
  C      -6.667662     -3.115046      0.785914
  C      -5.733211     -3.235488      1.841078
  N      -6.005213     -2.962667      3.109637
  C      -7.262833     -2.545444      3.391449
  H      -3.214464      4.457221      2.706148
  H      -4.478901      3.216413      2.550870
  H      -4.804036      5.787208      4.203169
  H      -5.322288      5.621440      2.520217
  H      -7.192800      5.264283      4.204916
  H      -6.334849      3.811155      4.790631
  H     -10.215053      2.133666      5.330907
  H     -11.162139      0.073688      1.281888
  H     -10.029211      0.174682     -0.971076
  H      -8.003549      1.612989     -1.246155
  H      -2.169380     -1.729888      4.425259
  H      -3.755980     -1.242328      3.807534
  H      -1.110365      0.060477      2.926850
  H      -2.749545      0.486253      2.384166
  H      -2.999069     -2.020358      1.706143
  H      -1.205123     -2.085294      1.795796
  H      -6.193395      0.034744      0.264633
  H      -4.915095      1.546635     -3.934883
  H      -2.672215      1.618449     -5.098108
  H      -0.663038      0.731329     -3.907895
  H      -6.901971      0.364025      5.907397
  H      -7.295954      0.962242      7.522936
  H      -5.074299     -1.103385      7.201423
  H      -6.111458     -0.826033      8.612895
  H      -8.084914     -1.702655      7.132360
  H      -6.844039     -2.901383      7.622328
  H     -10.759299     -1.372995      4.276174
  H      -8.717337     -2.601873      0.301036
  H      -6.359285     -3.341730     -0.236365
  H      -4.716377     -3.573241      1.623544
  N      -5.437101      0.946249      3.840895
  N      -6.181787      0.517078      3.080292
97
Coordinates from ORCA-job orca E -6531.963473372953
  N      -3.615632      3.325121      4.442193
  Mo     -4.206958      1.583784      5.215736
  N      -5.381766      1.452857      6.813844
  C      -4.846380      1.859278      8.107974
  C      -3.659824      2.788149      7.895972
  N      -2.807173      2.273804      6.794410
  C      -1.955607      3.339322      6.210961
  C      -2.784168      4.197110      5.267667
  C      -2.016175      1.074497      7.176734
  C      -1.681244      0.262356      5.931521
  N      -2.878499      0.129057      5.097735
  H      -2.094757      4.787606      4.634623
  H      -3.379740      4.936379      5.840107
  H      -1.165292      2.839556      5.634685
  H      -1.480568      3.937669      7.009048
  H      -1.317141     -0.732026      6.252727
  H      -0.841995      0.729980      5.374617
  H      -2.649141      0.465847      7.836880
  H      -1.106772      1.364152      7.734089
  H      -5.613804      2.387893      8.707547
  H      -4.543417      0.981802      8.713997
  H      -4.021164      3.775792      7.576726
  H      -3.071240      2.918859      8.822160
  C      -4.030119      3.933781      3.184938
  C      -5.088412      5.037763      3.367588
  C      -6.417661      4.502367      3.849147
  O      -6.972503      3.736427      2.746820
  C      -8.052742      2.995871      2.979839
  N      -8.604478      2.953799      4.181395
  C      -9.692279      2.149733      4.325862
  N     -10.281333      1.404521      3.413248
  C      -9.723209      1.451980      2.161734
  C     -10.263380      0.680046      1.107800
  C      -9.662249      0.741044     -0.132254
  C      -8.534802      1.574419     -0.314675
  N      -8.001411      2.316772      0.644984
  C      -8.583062      2.248298      1.867627
  C      -2.760145     -0.884647      4.058126
  C      -2.170830     -0.331173      2.750035
  C      -2.099022     -1.406514      1.676022
  O      -1.936395     -0.842147      0.342053
  C      -3.039067     -0.375403     -0.249682
  N      -4.214230     -0.458615      0.346458
  C      -5.292551      0.031095     -0.316940
  N      -5.321173      0.581041     -1.514576
  C      -4.109692      0.672191     -2.147830
  C      -4.023187      1.247219     -3.437906
  C      -2.789149      1.332101     -4.046563
  C      -1.648643      0.844670     -3.366026
  N      -1.683254      0.298182     -2.158645
  C      -2.896219      0.210933     -1.559009
  C      -6.498967      0.519947      6.925532
  C      -6.116833     -0.847483      7.529234
  C      -7.036589     -1.969124      7.083078
  O      -6.717262     -2.301614      5.698289
  C      -7.660857     -2.210090      4.759490
  N      -8.888389     -1.815568      5.044543
  C      -9.777803     -1.757791      4.019290
  N      -9.571904     -2.051078      2.751931
  C      -8.298741     -2.446074      2.438633
  C      -7.957032     -2.753245      1.100173
  C      -6.667270     -3.150265      0.819149
  C      -5.732318     -3.249080      1.874452
  N      -6.009243     -2.967081      3.139136
  C      -7.271490     -2.561464      3.416198
  H      -3.151071      4.370979      2.672150
  H      -4.439587      3.154712      2.526467
  H      -4.734928      5.779501      4.101384
  H      -5.229912      5.573354      2.415522
  H      -7.124290      5.306126      4.106517
  H      -6.304361      3.843787      4.723026
  H     -10.118279      2.127687      5.334448
  H     -11.124071      0.042944      1.308926
  H     -10.039447      0.151585     -0.968666
  H      -8.041562      1.618213     -1.290482
  H      -2.146351     -1.730059      4.424730
  H      -3.760963     -1.288919      3.841667
  H      -1.173647      0.102253      2.921390
  H      -2.832578      0.475473      2.404197
  H      -3.010518     -2.019171      1.689050
  H      -1.217573     -2.049330      1.794165
  H      -6.239398     -0.039128      0.224395
  H      -4.936568      1.609923     -3.912340
  H      -2.679166      1.769732     -5.039715
  H      -0.664226      0.909088     -3.839671
  H      -6.915278      0.369260      5.920471
  H      -7.308911      0.970205      7.534303
  H      -5.086526     -1.096063      7.221259
  H      -6.128563     -0.815060      8.629508
  H      -8.098160     -1.698731      7.156299
  H      -6.853445     -2.893623      7.648423
  H     -10.779781     -1.417514      4.294332
  H      -8.722182     -2.659359      0.327620
  H      -6.357168     -3.386208     -0.199885
  H      -4.708875     -3.571233      1.658864
  N      -5.443993      0.923472      3.845543
  N      -6.178900      0.500896      3.070870
97
Coordinates from ORCA-job orca E -6531.963588961316
  N      -3.617705      3.312044      4.431666
  Mo     -4.208659      1.574840      5.210745
  N      -5.386305      1.451318      6.808792
  C      -4.849228      1.860490      8.101726
  C      -3.663370      2.789477      7.888715
  N      -2.809222      2.272743      6.789199
  C      -1.959243      3.337723      6.201878
  C      -2.790104      4.189704      5.254650
  C      -2.016206      1.077311      7.177348
  C      -1.680176      0.260015      5.936609
  N      -2.876603      0.121869      5.101908
  H      -2.102362      4.779110      4.618358
  H      -3.390387      4.928805      5.822373
  H      -1.167878      2.837271      5.627096
  H      -1.484772      3.939815      6.997574
  H      -1.315409     -0.732187      6.263555
  H      -0.841100      0.724690      5.377040
  H      -2.647422      0.470722      7.841047
  H      -1.107694      1.371297      7.733660
  H      -5.616014      2.390675      8.700872
  H      -4.546157      0.983382      8.708484
  H      -4.025298      3.777234      7.570269
  H      -3.075781      2.920118      8.815770
  C      -4.016963      3.907228      3.163246
  C      -5.069052      5.020770      3.323079
  C      -6.401724      4.501408      3.813658
  O      -6.967707      3.729365      2.721703
  C      -8.045377      2.990588      2.970952
  N      -8.581366      2.952482      4.179180
  C      -9.668994      2.152568      4.341697
  N     -10.273768      1.407296      3.439771
  C      -9.730876      1.447923      2.180895
  C     -10.286978      0.674753      1.136090
  C      -9.702490      0.729180     -0.112014
  C      -8.575926      1.559592     -0.312335
  N      -8.027782      2.304039      0.638161
  C      -8.591945      2.239831      1.868606
  C      -2.753693     -0.894320      4.063725
  C      -2.178119     -0.332142      2.755049
  C      -2.091559     -1.402794      1.678451
  O      -1.925180     -0.827074      0.350131
  C      -3.026278     -0.365566     -0.247297
  N      -4.205565     -0.466237      0.337282
  C      -5.282674      0.020012     -0.330686
  N      -5.305352      0.581440     -1.523277
  C      -4.089160      0.690303     -2.144602
  C      -3.996221      1.279484     -3.427766
  C      -2.757687      1.383415     -4.024393
  C      -1.618946      0.900161     -3.338352
  N      -1.659848      0.340262     -2.137200
  C      -2.877002      0.235031     -1.549345
  C      -6.504000      0.519112      6.919933
  C      -6.121116     -0.846231      7.528251
  C      -7.041555     -1.970163      7.087990
  O      -6.725583     -2.309344      5.705011
  C      -7.671227     -2.216944      4.768329
  N      -8.896762     -1.821011      5.058044
  C      -9.789831     -1.762155      4.036141
  N      -9.589006     -2.054866      2.768021
  C      -8.316483     -2.449277      2.449444
  C      -7.979367     -2.753571      1.109518
  C      -6.690428     -3.149511      0.823425
  C      -5.751523     -3.249160      1.875489
  N      -6.023623     -2.970371      3.141899
  C      -7.285653     -2.566680      3.423331
  H      -3.131207      4.329910      2.650389
  H      -4.426252      3.121907      2.512767
  H      -4.712408      5.773905      4.042724
  H      -5.203804      5.538682      2.360998
  H      -7.100911      5.312737      4.066333
  H      -6.289095      3.850128      4.692843
  H     -10.081531      2.134812      5.355711
  H     -11.147057      0.041686      1.350836
  H     -10.091955      0.138628     -0.942108
  H      -8.096579      1.600046     -1.294606
  H      -2.123848     -1.729919      4.428051
  H      -3.750083     -1.314613      3.854600
  H      -1.186567      0.116044      2.923841
  H      -2.852162      0.466282      2.412412
  H      -2.997669     -2.023630      1.680209
  H      -1.206221     -2.039618      1.798477
  H      -6.233726     -0.063716      0.201395
  H      -4.908583      1.638388     -3.906706
  H      -2.642591      1.831997     -5.012327
  H      -0.630793      0.979812     -3.802101
  H      -6.917702      0.366620      5.913961
  H      -7.314774      0.972115      7.525661
  H      -5.090613     -1.095972      7.223019
  H      -6.134887     -0.809949      8.628830
  H      -8.102907     -1.699942      7.162087
  H      -6.855973     -2.891295      7.658625
  H     -10.790627     -1.422511      4.314997
  H      -8.746656     -2.659488      0.340017
  H      -6.384701     -3.384735     -0.196957
  H      -4.728444     -3.570481      1.656354
  N      -5.440977      0.908648      3.842406
  N      -6.171845      0.485617      3.064108
97
Coordinates from ORCA-job orca E -6531.963677670236
  N      -3.614158      3.293869      4.420719
  Mo     -4.217625      1.567102      5.206838
  N      -5.400252      1.458350      6.804452
  C      -4.862617      1.871026      8.095773
  C      -3.671542      2.792194      7.881642
  N      -2.818274      2.264646      6.786339
  C      -1.961568      3.323379      6.195690
  C      -2.789632      4.174168      5.243707
  C      -2.032452      1.066646      7.181404
  C      -1.695913      0.243934      5.944270
  N      -2.889093      0.109205      5.104505
  H      -2.100214      4.762169      4.607750
  H      -3.394390      4.913478      5.805811
  H      -1.170496      2.819054      5.624364
  H      -1.486176      3.926212      6.990419
  H      -1.337110     -0.748978      6.276381
  H      -0.852296      0.702854      5.387137
  H      -2.668471      0.466376      7.846302
  H      -1.124501      1.358472      7.739437
  H      -5.627477      2.406845      8.691979
  H      -4.562942      0.993850      8.704384
  H      -4.026405      3.781487      7.560578
  H      -3.085476      2.920775      8.809872
  C      -3.987441      3.873124      3.137632
  C      -5.021882      5.007771      3.265393
  C      -6.364150      4.518603      3.763347
  O      -6.941116      3.743145      2.679838
  C      -8.006493      2.992209      2.945286
  N      -8.526085      2.949667      4.159647
  C      -9.601616      2.137721      4.337984
  N     -10.210288      1.384509      3.445659
  C      -9.682528      1.427674      2.179773
  C     -10.242204      0.645770      1.143181
  C      -9.674130      0.706466     -0.112319
  C      -8.561762      1.551597     -0.328490
  N      -8.010245      2.304069      0.614651
  C      -8.556947      2.233082      1.851801
  C      -2.762712     -0.901957      4.060162
  C      -2.202350     -0.326342      2.752648
  C      -2.088452     -1.391318      1.673854
  O      -1.926764     -0.799656      0.351337
  C      -3.035143     -0.356468     -0.246359
  N      -4.214843     -0.496934      0.328644
  C      -5.299974     -0.023280     -0.335221
  N      -5.329870      0.561846     -1.516651
  C      -4.112839      0.713127     -2.127751
  C      -4.026306      1.332738     -3.396692
  C      -2.787159      1.479142     -3.982766
  C      -1.641644      1.006995     -3.300788
  N      -1.676528      0.419000     -2.112946
  C      -2.893749      0.272991     -1.534824
  C      -6.518433      0.527644      6.915063
  C      -6.138015     -0.832791      7.534897
  C      -7.060034     -1.959090      7.105524
  O      -6.745329     -2.310313      5.726640
  C      -7.690524     -2.225099      4.788502
  N      -8.916984     -1.831603      5.075329
  C      -9.810255     -1.782190      4.053021
  N      -9.607003     -2.080177      2.786363
  C      -8.332067     -2.468914      2.470583
  C      -7.991421     -2.774205      1.132028
  C      -6.700648     -3.164672      0.849020
  C      -5.762214     -3.256389      1.902578
  N      -6.036247     -2.975337      3.167724
  C      -7.301499     -2.577754      3.445931
  H      -3.088313      4.269833      2.627096
  H      -4.401331      3.082288      2.496354
  H      -4.654282      5.773487      3.966258
  H      -5.145070      5.502970      2.289660
  H      -7.050322      5.343110      4.007595
  H      -6.260178      3.875151      4.650132
  H     -10.000865      2.114842      5.357927
  H     -11.091878      0.002404      1.370247
  H     -10.066776      0.111612     -0.938456
  H      -8.094984      1.598583     -1.316639
  H      -2.117623     -1.729606      4.416773
  H      -3.754340     -1.335984      3.856798
  H      -1.222772      0.147978      2.921007
  H      -2.896387      0.456099      2.411218
  H      -2.981201     -2.031395      1.664634
  H      -1.191528     -2.011487      1.795217
  H      -6.251206     -0.140273      0.190501
  H      -4.944129      1.680669     -3.873230
  H      -2.676888      1.952127     -4.959733
  H      -0.652977      1.120167     -3.756473
  H      -6.926866      0.369472      5.907948
  H      -7.331124      0.986723      7.513365
  H      -5.108277     -1.087263      7.234223
  H      -6.153950     -0.785967      8.635624
  H      -8.120580     -1.687907      7.178787
  H      -6.873823     -2.873582      7.687181
  H     -10.812294     -1.443386      4.328270
  H      -8.757422     -2.684922      0.360423
  H      -6.393077     -3.400479     -0.170831
  H      -4.737710     -3.573469      1.686422
  N      -5.446236      0.901271      3.838552
  N      -6.175244      0.474804      3.059577
97
Coordinates from ORCA-job orca E -6531.963721583586
  N      -3.618884      3.292964      4.424191
  Mo     -4.204601      1.561389      5.206993
  N      -5.388716      1.447430      6.804232
  C      -4.850272      1.856027      8.096232
  C      -3.665693      2.786003      7.884645
  N      -2.809235      2.268340      6.786882
  C      -1.963750      3.336982      6.195972
  C      -2.803637      4.181114      5.248089
  C      -2.009792      1.077930      7.179399
  C      -1.669082      0.259030      5.940791
  N      -2.863763      0.113552      5.106770
  H      -2.123404      4.781346      4.613877
  H      -3.418853      4.908965      5.813288
  H      -1.168280      2.843028      5.622221
  H      -1.493079      3.942574      6.991421
  H      -1.298928     -0.730524      6.270487
  H      -0.832444      0.727977      5.381909
  H      -2.637268      0.471902      7.847031
  H      -1.103285      1.379940      7.734205
  H      -5.617051      2.382484      8.697899
  H      -4.541139      0.976990      8.697588
  H      -4.027262      3.774020      7.567693
  H      -3.080122      2.914287      8.813078
  C      -3.996489      3.866259      3.139535
  C      -5.034772      4.997976      3.262903
  C      -6.375426      4.505921      3.763942
  O      -6.953109      3.727926      2.681976
  C      -8.025204      2.985880      2.948150
  N      -8.546362      2.951482      4.161749
  C      -9.631038      2.152163      4.340865
  N     -10.248502      1.405350      3.449340
  C      -9.717481      1.438191      2.184156
  C     -10.287255      0.662980      1.148017
  C      -9.717160      0.714954     -0.107018
  C      -8.592617      1.543092     -0.323349
  N      -8.031006      2.288422      0.620098
  C      -8.580652      2.228314      1.856356
  C      -2.740519     -0.905258      4.068538
  C      -2.194932     -0.335518      2.752317
  C      -2.086322     -1.404207      1.676812
  O      -1.921228     -0.814859      0.352805
  C      -3.026714     -0.368655     -0.248803
  N      -4.209624     -0.505876      0.320533
  C      -5.290390     -0.027609     -0.347149
  N      -5.313650      0.559356     -1.528315
  C      -4.093267      0.707877     -2.133624
  C      -3.998613      1.330531     -3.400580
  C      -2.756216      1.473535     -3.980458
  C      -1.615851      0.994415     -3.294947
  N      -1.658335      0.403229     -2.108775
  C      -2.878436      0.261508     -1.535897
  C      -6.509809      0.520593      6.910732
  C      -6.136111     -0.840798      7.531043
  C      -7.063139     -1.963222      7.104713
  O      -6.752133     -2.316745      5.726083
  C      -7.696211     -2.222037      4.787166
  N      -8.921865     -1.826322      5.074570
  C      -9.814457     -1.770013      4.051718
  N      -9.610309     -2.063186      2.783756
  C      -8.335862     -2.453376      2.467633
  C      -7.993816     -2.751897      1.127829
  C      -6.703547     -3.143749      0.844693
  C      -5.766182     -3.242477      1.898540
  N      -6.041023     -2.967063      3.164643
  C      -7.306533     -2.568732      3.443588
  H      -3.098801      4.263109      2.626170
  H      -4.407299      3.070659      2.501526
  H      -4.667402      5.769393      3.957945
  H      -5.162829      5.486762      2.284302
  H      -7.063564      5.327963      4.010350
  H      -6.266736      3.862199      4.650261
  H     -10.032936      2.136879      5.359325
  H     -11.146472      0.031866      1.375568
  H     -10.118345      0.126528     -0.934019
  H      -8.123360      1.582978     -1.311103
  H      -2.085951     -1.724872      4.426446
  H      -3.730647     -1.348316      3.878130
  H      -1.216520      0.144726      2.909449
  H      -2.895657      0.441953      2.413070
  H      -2.981065     -2.041406      1.668468
  H      -1.192209     -2.028070      1.799887
  H      -6.244051     -0.142736      0.174919
  H      -4.912997      1.683089     -3.880511
  H      -2.639707      1.949008     -4.955557
  H      -0.624927      1.104406     -3.746375
  H      -6.915821      0.364772      5.902452
  H      -7.322229      0.982468      7.507253
  H      -5.108273     -1.100516      7.229709
  H      -6.150303     -0.791752      8.631844
  H      -8.122436     -1.688572      7.180631
  H      -6.878468     -2.876548      7.688295
  H     -10.816037     -1.430766      4.327041
  H      -8.758588     -2.655969      0.355221
  H      -6.395037     -3.373661     -0.176355
  H      -4.742318     -3.560997      1.682493
  N      -5.428287      0.890712      3.838923
  N      -6.154650      0.461989      3.058880
97
Coordinates from ORCA-job orca E -6531.963756294172
  N      -3.617862      3.288833      4.421022
  Mo     -4.209711      1.560322      5.204139
  N      -5.396766      1.451807      6.799963
  C      -4.859458      1.858650      8.092679
  C      -3.671322      2.784365      7.882271
  N      -2.815338      2.263801      6.785746
  C      -1.966238      3.330275      6.195663
  C      -2.802345      4.176223      5.245904
  C      -2.019214      1.070891      7.178931
  C      -1.678235      0.251647      5.940492
  N      -2.871567      0.109582      5.104938
  H      -2.120001      4.776230      4.614007
  H      -3.417852      4.904436      5.810192
  H      -1.170876      2.834292      5.623407
  H      -1.495663      3.934699      6.991977
  H      -1.310762     -0.738901      6.269988
  H      -0.839347      0.719765      5.384234
  H      -2.649337      0.466359      7.845404
  H      -1.112713      1.370694      7.734941
  H      -5.625818      2.386700      8.693435
  H      -4.552749      0.979040      8.694419
  H      -4.028734      3.773317      7.563493
  H      -3.086521      2.911325      8.811332
  C      -3.988968      3.857900      3.132862
  C      -5.019470      4.997071      3.247615
  C      -6.362753      4.515571      3.751542
  O      -6.944598      3.736364      2.672614
  C      -8.012311      2.990076      2.945917
  N      -8.526831      2.955534      4.162302
  C      -9.607732      2.151778      4.347115
  N     -10.226684      1.401828      3.459142
  C      -9.702556      1.435629      2.191457
  C     -10.275688      0.657816      1.159084
  C      -9.712004      0.710549     -0.098422
  C      -8.590756      1.541516     -0.321081
  N      -8.026364      2.289130      0.618745
  C      -8.570257      2.229272      1.857604
  C      -2.747646     -0.905005      4.063219
  C      -2.197766     -0.330716      2.750179
  C      -2.080361     -1.396370      1.672610
  O      -1.916662     -0.803814      0.349814
  C      -3.025135     -0.362942     -0.250617
  N      -4.207951     -0.511953      0.316279
  C      -5.291044     -0.038471     -0.350479
  N      -5.317521      0.553796     -1.528911
  C      -4.097721      0.713534     -2.132534
  C      -4.006176      1.341986     -3.397068
  C      -2.764208      1.495232     -3.975286
  C      -1.621291      1.020725     -3.290879
  N      -1.660611      0.424991     -2.106765
  C      -2.880317      0.273231     -1.535260
  C      -6.517589      0.524323      6.906867
  C      -6.145685     -0.834088      7.534832
  C      -7.071182     -1.958841      7.110424
  O      -6.756725     -2.317077      5.733784
  C      -7.699429     -2.225678      4.793204
  N      -8.926322     -1.832194      5.078278
  C      -9.818007     -1.780853      4.054424
  N      -9.611857     -2.077226      2.787483
  C      -8.336303     -2.464057      2.473628
  C      -7.992105     -2.764147      1.134592
  C      -6.700557     -3.152275      0.853253
  C      -5.764021     -3.247010      1.908232
  N      -6.040961     -2.969882      3.173767
  C      -7.307660     -2.574263      3.450994
  H      -3.087046      4.245738      2.619608
  H      -4.404407      3.062013      2.498237
  H      -4.646537      5.772032      3.935809
  H      -5.146615      5.478221      2.264989
  H      -7.046412      5.342764      3.993861
  H      -6.257830      3.875508      4.640723
  H     -10.004808      2.135927      5.367070
  H     -11.131695      0.024748      1.391163
  H     -10.116056      0.120466     -0.922871
  H      -8.125882      1.581230     -1.310836
  H      -2.096804     -1.727928      4.419814
  H      -3.738545     -1.343950      3.868158
  H      -1.222619      0.153951      2.913194
  H      -2.900785      0.443823      2.408705
  H      -2.970707     -2.039477      1.661984
  H      -1.182315     -2.014488      1.796075
  H      -6.244310     -0.164193      0.169813
  H      -4.922457      1.689994     -3.876538
  H      -2.650116      1.975703     -4.948283
  H      -0.630866      1.138477     -3.741462
  H      -6.920458      0.363164      5.897959
  H      -7.332722      0.988313      7.498626
  H      -5.116439     -1.095191      7.236832
  H      -6.161581     -0.779428      8.635104
  H      -8.131380     -1.684233      7.182726
  H      -6.888012     -2.869805      7.697961
  H     -10.820456     -1.443415      4.327779
  H      -8.756653     -2.671871      0.361497
  H      -6.389786     -3.381996     -0.167181
  H      -4.739346     -3.563359      1.693589
  N      -5.433085      0.890573      3.833574
  N      -6.159690      0.460724      3.054601
97
Coordinates from ORCA-job orca E -6531.963781964954
  N      -3.617225      3.289656      4.422667
  Mo     -4.209629      1.560121      5.202959
  N      -5.400395      1.451761      6.796339
  C      -4.865782      1.853806      8.091534
  C      -3.676528      2.779097      7.885338
  N      -2.819565      2.260845      6.788588
  C      -1.971048      3.329752      6.202242
  C      -2.805986      4.176610      5.252680
  C      -2.023126      1.067147      7.179884
  C      -1.678337      0.252024      5.939337
  N      -2.869616      0.110978      5.101446
  H      -2.123546      4.781645      4.626162
  H      -3.425084      4.900826      5.818322
  H      -1.173973      2.835646      5.630582
  H      -1.503097      3.933052      7.000866
  H      -1.309103     -0.738841      6.265539
  H      -0.838827      0.724691      5.387508
  H      -2.654970      0.460374      7.842841
  H      -1.118076      1.366410      7.738751
  H      -5.633279      2.379617      8.692884
  H      -4.559653      0.972811      8.691403
  H      -4.031992      3.768856      7.566897
  H      -3.092994      2.904097      8.815435
  C      -3.982337      3.859042      3.132909
  C      -5.007071      5.003400      3.244108
  C      -6.351907      4.527738      3.749786
  O      -6.935963      3.750135      2.670643
  C      -7.998847      2.997836      2.946718
  N      -8.510170      2.958998      4.164640
  C      -9.586177      2.148090      4.350116
  N     -10.202038      1.395341      3.461964
  C      -9.681501      1.435079      2.192852
  C     -10.252389      0.655530      1.160647
  C      -9.690926      0.712613     -0.097512
  C      -8.573544      1.549017     -0.320909
  N      -8.012276      2.298662      0.618604
  C      -8.554864      2.235429      1.858015
  C      -2.744985     -0.900924      4.057768
  C      -2.195766     -0.324236      2.744459
  C      -2.075699     -1.388545      1.665551
  O      -1.916925     -0.795998      0.342218
  C      -3.029488     -0.362792     -0.256367
  N      -4.210971     -0.522442      0.310821
  C      -5.297663     -0.056168     -0.354895
  N      -5.329566      0.539275     -1.531287
  C      -4.111617      0.709157     -2.135762
  C      -4.025945      1.340405     -3.399300
  C      -2.785676      1.502313     -3.978836
  C      -1.638761      1.034046     -3.296713
  N      -1.672400      0.436918     -2.113205
  C      -2.890495      0.276377     -1.540540
  C      -6.523522      0.526223      6.900135
  C      -6.159693     -0.830025      7.536825
  C      -7.088232     -1.953672      7.116712
  O      -6.770902     -2.321199      5.742817
  C      -7.709838     -2.231252      4.798301
  N      -8.938250     -1.837292      5.077204
  C      -9.825289     -1.787999      4.049261
  N      -9.613744     -2.086782      2.783626
  C      -8.336802     -2.473820      2.476281
  C      -7.986503     -2.776359      1.139358
  C      -6.693244     -3.163155      0.864191
  C      -5.761184     -3.255110      1.923190
  N      -6.044379     -2.976382      3.187161
  C      -7.312383     -2.581731      3.458490
  H      -3.076528      4.241524      2.622040
  H      -4.400583      3.065188      2.497560
  H      -4.630196      5.781041      3.927601
  H      -5.134958      5.479129      2.258501
  H      -7.032860      5.357896      3.990290
  H      -6.250401      3.888485      4.639662
  H      -9.980188      2.127119      5.371793
  H     -11.104181      0.017334      1.393269
  H     -10.093429      0.120519     -0.921146
  H      -8.109508      1.591409     -1.310929
  H      -2.096224     -1.725608      4.413007
  H      -3.736573     -1.337440      3.861280
  H      -1.222096      0.162961      2.908607
  H      -2.901115      0.448429      2.403604
  H      -2.963018     -2.035969      1.657036
  H      -1.174054     -2.002200      1.787140
  H      -6.249930     -0.192638      0.164548
  H      -4.945166      1.682954     -3.877084
  H      -2.676110      1.985361     -4.951007
  H      -0.649948      1.158119     -3.748961
  H      -6.921025      0.361291      5.889782
  H      -7.341946      0.993591      7.484815
  H      -5.130814     -1.097365      7.242053
  H      -6.176475     -0.768426      8.636393
  H      -8.147657     -1.674871      7.184564
  H      -6.910753     -2.862011      7.709726
  H     -10.829375     -1.448745      4.317263
  H      -8.748074     -2.686377      0.363811
  H      -6.376931     -3.393534     -0.154041
  H      -4.735079     -3.569981      1.712866
  N      -5.430578      0.889503      3.829063
  N      -6.157094      0.455969      3.052053
97
Coordinates from ORCA-job orca E -6531.963794421474
  N      -3.618130      3.287872      4.421708
  Mo     -4.210694      1.557947      5.201248
  N      -5.402520      1.451592      6.793738
  C      -4.867761      1.851633      8.089677
  C      -3.677856      2.776271      7.884580
  N      -2.821196      2.258103      6.787454
  C      -1.972934      3.327418      6.201708
  C      -2.807489      4.174543      5.252272
  C      -2.024783      1.064300      7.178444
  C      -1.679668      0.249537      5.937827
  N      -2.870651      0.108697      5.099734
  H      -2.124822      4.780120      4.626569
  H      -3.426959      4.898500      5.818000
  H      -1.175893      2.833239      5.629949
  H      -1.505229      3.930609      7.000531
  H      -1.309973     -0.741197      6.263791
  H      -0.840004      0.722707      5.386515
  H      -2.657091      0.457353      7.840866
  H      -1.119904      1.363368      7.737624
  H      -5.634966      2.377102      8.691721
  H      -4.562234      0.970050      8.688919
  H      -4.032525      3.766468      7.566466
  H      -3.094310      2.900509      8.814758
  C      -3.978963      3.854877      3.129568
  C      -4.998978      5.003790      3.235410
  C      -6.345859      4.534896      3.742630
  O      -6.932904      3.756323      2.665686
  C      -7.992898      3.001644      2.946190
  N      -8.499981      2.962377      4.165700
  C      -9.573526      2.148792      4.354951
  N     -10.190785      1.394619      3.469057
  C      -9.674892      1.435165      2.198378
  C     -10.248136      0.654910      1.167981
  C      -9.690544      0.712477     -0.092055
  C      -8.573887      1.549316     -0.318674
  N      -8.011083      2.299961      0.618936
  C      -8.550754      2.237170      1.859815
  C      -2.745967     -0.901521      4.054804
  C      -2.196163     -0.321886      2.742979
  C      -2.071268     -1.384024      1.662601
  O      -1.914845     -0.788908      0.340414
  C      -3.028739     -0.359773     -0.258636
  N      -4.210279     -0.526397      0.306569
  C      -5.298051     -0.063659     -0.360029
  N      -5.330749      0.534890     -1.534649
  C      -4.112820      0.711661     -2.137044
  C      -4.028356      1.346156     -3.399009
  C      -2.788104      1.514719     -3.976650
  C      -1.640034      1.050043     -3.294043
  N      -1.672547      0.450351     -2.111822
  C      -2.890706      0.283080     -1.541249
  C      -6.527631      0.528249      6.897014
  C      -6.168240     -0.826564      7.539127
  C      -7.098903     -1.949130      7.120991
  O      -6.779009     -2.321745      5.749035
  C      -7.715961     -2.234083      4.802396
  N      -8.945679     -1.842216      5.078438
  C      -9.830485     -1.795810      4.048691
  N      -9.616128     -2.096685      2.784080
  C      -8.337902     -2.481906      2.479638
  C      -7.984325     -2.785680      1.143812
  C      -6.689545     -3.170166      0.871860
  C      -5.759530     -3.258841      1.932884
  N      -6.046045     -2.978718      3.195631
  C      -7.315228     -2.586108      3.463806
  H      -3.070558      4.231464      2.618977
  H      -4.400023      3.060978      2.496163
  H      -4.619784      5.783843      3.914830
  H      -5.125124      5.474436      2.247029
  H      -7.023556      5.368778      3.979504
  H      -6.247790      3.898427      4.634626
  H      -9.963636      2.127525      5.377708
  H     -11.098314      0.015260      1.403226
  H     -10.095237      0.119736     -0.914015
  H      -8.112367      1.591444     -1.309958
  H      -2.098266     -1.727666      4.408395
  H      -3.738017     -1.336423      3.856776
  H      -1.224073      0.167429      2.909928
  H      -2.902933      0.449396      2.402252
  H      -2.955844     -2.035054      1.653189
  H      -1.166938     -1.993719      1.783296
  H      -6.250807     -0.206159      0.157028
  H      -4.948439      1.685821     -3.877123
  H      -2.679445      2.000375     -4.947635
  H      -0.651245      1.179386     -3.744770
  H      -6.922204      0.360533      5.885977
  H      -7.347455      0.998501      7.477437
  H      -5.139433     -1.097749      7.246749
  H      -6.186212     -0.761189      8.638328
  H      -8.157892     -1.667465      7.185146
  H      -6.925408     -2.856275      7.716880
  H     -10.835610     -1.460083      4.314881
  H      -8.744857     -2.697116      0.366465
  H      -6.369974     -3.400678     -0.145391
  H      -4.732081     -3.571159      1.724802
  N      -5.430587      0.886512      3.826165
  N      -6.156502      0.451885      3.049236
97
Coordinates from ORCA-job orca E -6531.963810011194
  N      -3.619692      3.287007      4.422557
  Mo     -4.211012      1.555371      5.200148
  N      -5.404094      1.449468      6.791117
  C      -4.869203      1.846595      8.088267
  C      -3.679365      2.771652      7.885526
  N      -2.822608      2.255271      6.787305
  C      -1.975597      3.326223      6.203008
  C      -2.810798      4.173376      5.254320
  C      -2.025135      1.061872      7.176981
  C      -1.678805      0.248812      5.935730
  N      -2.869512      0.107472      5.097301
  H      -2.128218      4.780047      4.629466
  H      -3.431202      4.896580      5.820200
  H      -1.178208      2.833191      5.630665
  H      -1.508653      3.929390      7.002329
  H      -1.307524     -0.741573      6.261028
  H      -0.839691      0.723306      5.384715
  H      -2.657456      0.453433      7.838000
  H      -1.120876      1.360862      7.737082
  H      -5.636356      2.370950      8.691398
  H      -4.564347      0.963904      8.686161
  H      -4.034232      3.762421      7.569327
  H      -3.095700      2.894472      8.815787
  C      -3.974469      3.851789      3.127485
  C      -4.988983      5.006073      3.226925
  C      -6.338538      4.545658      3.735480
  O      -6.929353      3.765840      2.661382
  C      -7.984756      3.006691      2.947160
  N      -8.486216      2.964872      4.169045
  C      -9.555566      2.146570      4.362911
  N     -10.174349      1.391211      3.479267
  C      -9.664785      1.434509      2.206181
  C     -10.240373      0.653963      1.177216
  C      -9.687031      0.712755     -0.084888
  C      -8.572072      1.551454     -0.314882
  N      -8.008348      2.303853      0.620711
  C      -8.544337      2.239909      1.863419
  C      -2.744205     -0.900680      4.050606
  C      -2.195735     -0.317035      2.740094
  C      -2.065442     -1.377131      1.658203
  O      -1.912690     -0.779154      0.337133
  C      -3.028398     -0.356915     -0.263384
  N      -4.209601     -0.532311      0.299769
  C      -5.299339     -0.076011     -0.368576
  N      -5.333494      0.524685     -1.541958
  C      -4.115635      0.710730     -2.141675
  C      -4.033152      1.348083     -3.402282
  C      -2.793045      1.525752     -3.977513
  C      -1.643134      1.067563     -3.293578
  N      -1.673851      0.465648     -2.112456
  C      -2.891983      0.289229     -1.544583
  C      -6.532977      0.530601      6.892749
  C      -6.181417     -0.822892      7.541549
  C      -7.116860     -1.942162      7.125712
  O      -6.793185     -2.322162      5.756694
  C      -7.727293     -2.238720      4.807003
  N      -8.958933     -1.849959      5.078559
  C      -9.840042     -1.806919      4.045650
  N      -9.620784     -2.108707      2.782023
  C      -8.340529     -2.491449      2.482292
  C      -7.981508     -2.796605      1.148155
  C      -6.684549     -3.177813      0.881368
  C      -5.758002     -3.261830      1.945754
  N      -6.049944     -2.981039      3.207007
  C      -7.321029     -2.591745      3.470084
  H      -3.062725      4.221394      2.617946
  H      -4.398334      3.058053      2.495935
  H      -4.607694      5.788509      3.902206
  H      -5.111922      5.471189      2.235567
  H      -7.012020      5.384273      3.967586
  H      -6.244796      3.912784      4.630116
  H      -9.940020      2.123153      5.387763
  H     -11.088424      0.012429      1.414756
  H     -10.093760      0.119369     -0.905247
  H      -8.113574      1.593875     -1.307642
  H      -2.095702     -1.727311      4.401451
  H      -3.736077     -1.335747      3.851771
  H      -1.225460      0.175170      2.909186
  H      -2.904819      0.452441      2.400513
  H      -2.946834     -2.032512      1.648205
  H      -1.157756     -1.981954      1.777659
  H      -6.252584     -0.226218      0.145514
  H      -4.954607      1.682785     -3.881314
  H      -2.685893      2.013530     -4.947618
  H      -0.654344      1.204340     -3.742118
  H      -6.922870      0.360062      5.880466
  H      -7.354283      1.005570      7.466993
  H      -5.153414     -1.100747      7.252600
  H      -6.201436     -0.752989      8.640422
  H      -8.174536     -1.654782      7.183947
  H      -6.950829     -2.848011      7.725711
  H     -10.847041     -1.473249      4.308258
  H      -8.739917     -2.711616      0.368707
  H      -6.360130     -3.409491     -0.133993
  H      -4.728581     -3.570730      1.741592
  N      -5.428040      0.882727      3.823100
  N      -6.151996      0.446786      3.045145
97
Coordinates from ORCA-job orca E -6531.963774795268
  N      -3.613921      3.298929      4.406270
  Mo     -4.211638      1.565533      5.175807
  N      -5.417070      1.458561      6.756984
  C      -4.891075      1.854048      8.058453
  C      -3.697987      2.777251      7.866224
  N      -2.833639      2.260784      6.773902
  C      -1.979927      3.330464      6.196971
  C      -2.807705      4.181153      5.244918
  C      -2.041656      1.065395      7.168141
  C      -1.686646      0.254037      5.928279
  N      -2.871016      0.116514      5.079907
  H      -2.120221      4.787531      4.625053
  H      -3.429537      4.904617      5.808845
  H      -1.180106      2.836754      5.628749
  H      -1.516667      3.931299      7.000238
  H      -1.320035     -0.737708      6.254998
  H      -0.842378      0.727359      5.384270
  H      -2.680506      0.456723      7.822582
  H      -1.141613      1.361474      7.736529
  H      -5.661868      2.379735      8.655817
  H      -4.593256      0.970036      8.657937
  H      -4.048830      3.769170      7.549296
  H      -3.121084      2.897524      8.801008
  C      -3.971532      3.873402      3.116386
  C      -4.983052      5.029423      3.227434
  C      -6.325666      4.574527      3.759011
  O      -6.933830      3.781929      2.704100
  C      -7.981290      3.022391      3.016210
  N      -8.465142      2.996823      4.245709
  C      -9.526291      2.175544      4.467927
  N     -10.153644      1.403273      3.605226
  C      -9.661296      1.427841      2.324598
  C     -10.244135      0.625358      1.316852
  C      -9.704156      0.661970      0.048046
  C      -8.594902      1.500080     -0.209551
  N      -8.025550      2.273836      0.705144
  C      -8.549524      2.232955      1.953728
  C      -2.740712     -0.892129      4.033798
  C      -2.183085     -0.310705      2.726039
  C      -2.047292     -1.372779      1.646324
  O      -1.881085     -0.776794      0.325747
  C      -2.989552     -0.350991     -0.285341
  N      -4.175831     -0.518513      0.269149
  C      -5.258095     -0.058319     -0.408796
  N      -5.279879      0.539386     -1.584058
  C      -4.056206      0.717958     -2.174355
  C      -3.960358      1.352406     -3.435391
  C      -2.714719      1.523162     -4.000795
  C      -1.572580      1.060874     -3.306631
  N      -1.615904      0.461118     -2.124847
  C      -2.839488      0.291558     -1.566645
  C      -6.551345      0.545418      6.849657
  C      -6.212529     -0.807790      7.505527
  C      -7.154689     -1.922625      7.092724
  O      -6.829600     -2.313331      5.727175
  C      -7.765928     -2.249428      4.778263
  N      -9.002328     -1.874346      5.047935
  C      -9.885744     -1.853707      4.015985
  N      -9.664683     -2.166494      2.755350
  C      -8.379887     -2.536048      2.457633
  C      -8.019607     -2.853475      1.126798
  C      -6.718056     -3.219965      0.861823
  C      -5.787869     -3.276784      1.924949
  N      -6.081164     -2.985526      3.183513
  C      -7.357178     -2.611156      3.444502
  H      -3.061405      4.243592      2.604515
  H      -4.400338      3.084379      2.482436
  H      -4.591165      5.812577      3.895660
  H      -5.118249      5.492811      2.237096
  H      -6.995178      5.415902      3.992696
  H      -6.218303      3.951348      4.658997
  H      -9.895638      2.165925      5.499038
  H     -11.086561     -0.015506      1.575634
  H     -10.116620      0.051033     -0.756488
  H      -8.146451      1.524030     -1.207440
  H      -2.094904     -1.719068      4.388973
  H      -3.731599     -1.326809      3.829401
  H      -1.212603      0.179249      2.900730
  H      -2.887847      0.460447      2.381339
  H      -2.930998     -2.025143      1.629531
  H      -1.142646     -1.980675      1.774240
  H      -6.215968     -0.201659      0.098377
  H      -4.876272      1.690740     -3.922513
  H      -2.597273      2.008393     -4.970915
  H      -0.579373      1.192397     -3.747065
  H      -6.932674      0.374513      5.834281
  H      -7.375072      1.026106      7.415331
  H      -5.185628     -1.094374      7.222694
  H      -6.237103     -0.732603      8.604082
  H      -8.210406     -1.628147      7.145869
  H      -6.996691     -2.825856      7.698925
  H     -10.897191     -1.529082      4.276300
  H      -8.781028     -2.790754      0.348475
  H      -6.393038     -3.461215     -0.151077
  H      -4.754404     -3.573113      1.722451
  N      -5.415910      0.897706      3.786208
  N      -6.132314      0.464722      2.999606
97
Coordinates from ORCA-job orca E -6531.963822657907
  N      -3.602874      3.302890      4.423355
  Mo     -4.199523      1.565811      5.187063
  N      -5.408162      1.454893      6.764816
  C      -4.883287      1.846113      8.068388
  C      -3.690648      2.770715      7.881816
  N      -2.824268      2.258931      6.788718
  C      -1.971832      3.331843      6.216425
  C      -2.800210      4.183682      5.266083
  C      -2.030276      1.064134      7.180190
  C      -1.672891      0.256472      5.938780
  N      -2.857101      0.118722      5.090029
  H      -2.112306      4.792202      4.648494
  H      -3.423902      4.905255      5.830463
  H      -1.170559      2.841443      5.647432
  H      -1.510648      3.931358      7.021912
  H      -1.304863     -0.735249      6.264236
  H      -0.829409      0.731398      5.395093
  H      -2.668547      0.452184      7.832034
  H      -1.131479      1.359875      7.750547
  H      -5.654966      2.369684      8.666511
  H      -4.586797      0.959866      8.665199
  H      -4.042260      3.763677      7.569006
  H      -3.114882      2.887738      8.817679
  C      -3.951713      3.878955      3.131534
  C      -4.964057      5.035204      3.234097
  C      -6.315157      4.581923      3.745242
  O      -6.910755      3.793967      2.679646
  C      -7.958549      3.027779      2.972623
  N      -8.462600      2.995247      4.193586
  C      -9.523815      2.168921      4.394672
  N     -10.135895      1.400395      3.517945
  C      -9.621732      1.430909      2.246159
  C     -10.184488      0.631449      1.224610
  C      -9.616623      0.668142     -0.032216
  C      -8.500019      1.503981     -0.264326
  N      -7.951462      2.278385      0.662655
  C      -8.503851      2.238124      1.898897
  C      -2.727884     -0.888950      4.042670
  C      -2.184103     -0.302749      2.731486
  C      -2.045251     -1.363365      1.650535
  O      -1.898953     -0.764087      0.329154
  C      -3.018621     -0.356274     -0.273576
  N      -4.197409     -0.545236      0.289700
  C      -5.292851     -0.103291     -0.379522
  N      -5.333495      0.496121     -1.553438
  C      -4.117325      0.697380     -2.152187
  C      -4.041825      1.336204     -3.412347
  C      -2.803549      1.530394     -3.986393
  C      -1.648376      1.086989     -3.301578
  N      -1.672616      0.483625     -2.121078
  C      -2.888964      0.291032     -1.554545
  C      -6.544657      0.544398      6.854632
  C      -6.208880     -0.807839      7.513787
  C      -7.154235     -1.921236      7.104529
  O      -6.833921     -2.309138      5.737477
  C      -7.781227     -2.267026      4.798719
  N      -9.025403     -1.931513      5.083925
  C      -9.919496     -1.929744      4.061087
  N      -9.702013     -2.226195      2.795980
  C      -8.409459     -2.553747      2.482065
  C      -8.052882     -2.847837      1.144906
  C      -6.743128     -3.171218      0.863988
  C      -5.801052     -3.208583      1.917674
  N      -6.090666     -2.938013      3.181532
  C      -7.375079     -2.605965      3.458011
  H      -3.037633      4.249614      2.627398
  H      -4.375082      3.090504      2.493506
  H      -4.581314      5.815471      3.910562
  H      -5.083966      5.502394      2.243889
  H      -6.985297      5.424974      3.970949
  H      -6.222232      3.956310      4.644986
  H      -9.909433      2.153563      5.419392
  H     -11.032779     -0.009329      1.464026
  H     -10.012092      0.058128     -0.845932
  H      -8.029070      1.526554     -1.251934
  H      -2.074177     -1.712252      4.392074
  H      -3.717545     -1.329686      3.844981
  H      -1.216756      0.195507      2.900021
  H      -2.897535      0.462600      2.392067
  H      -2.921533     -2.025894      1.641392
  H      -1.132323     -1.960363      1.769866
  H      -6.244495     -0.263765      0.134198
  H      -4.967056      1.659570     -3.891934
  H      -2.701692      2.019504     -4.956333
  H      -0.660689      1.237616     -3.748425
  H      -6.921817      0.371914      5.837986
  H      -7.369756      1.027477      7.416110
  H      -5.182940     -1.097686      7.230916
  H      -6.232777     -0.730511      8.612286
  H      -8.209641     -1.626171      7.160612
  H      -6.995011     -2.825184      7.709473
  H     -10.937710     -1.639162      4.334450
  H      -8.824208     -2.802373      0.374590
  H      -6.420778     -3.394235     -0.154131
  H      -4.760899     -3.471118      1.702967
  N      -5.395263      0.898466      3.790577
  N      -6.105406      0.465787      2.998241
97
Coordinates from ORCA-job orca E -6531.963749105309
  N      -3.612098      3.280830      4.409579
  Mo     -4.205978      1.549815      5.188729
  N      -5.405205      1.458229      6.774306
  C      -4.869594      1.851208      8.073111
  C      -3.674717      2.769939      7.873837
  N      -2.818793      2.249763      6.776484
  C      -1.969830      3.318498      6.191454
  C      -2.803848      4.165967      5.241929
  C      -2.024338      1.055408      7.169340
  C      -1.677090      0.239059      5.930982
  N      -2.866362      0.099840      5.090503
  H      -2.119430      4.771294      4.617391
  H      -3.423800      4.890978      5.806273
  H      -1.173543      2.823425      5.619246
  H      -1.502218      3.922269      6.989915
  H      -1.308789     -0.751298      6.259941
  H      -0.835651      0.709172      5.379791
  H      -2.659948      0.448931      7.828925
  H      -1.121095      1.352540      7.731747
  H      -5.634850      2.380026      8.674871
  H      -4.572295      0.966545      8.671684
  H      -4.024652      3.762720      7.558268
  H      -3.091384      2.889621      8.804635
  C      -3.960371      3.843164      3.111353
  C      -4.967025      5.004683      3.201279
  C      -6.318988      4.558548      3.716736
  O      -6.918329      3.770655      2.653087
  C      -7.936320      2.969353      2.956954
  N      -8.408201      2.898105      4.188616
  C      -9.439410      2.035546      4.397727
  N     -10.050765      1.267386      3.520202
  C      -9.571636      1.340369      2.237306
  C     -10.141255      0.551149      1.211482
  C      -9.607285      0.631986     -0.058203
  C      -8.516744      1.499911     -0.298053
  N      -7.965041      2.267302      0.632538
  C      -8.485634      2.185734      1.880746
  C      -2.741275     -0.903007      4.038892
  C      -2.195461     -0.308604      2.731981
  C      -2.045748     -1.361530      1.645257
  O      -1.897976     -0.752698      0.328768
  C      -3.016175     -0.343456     -0.276141
  N      -4.198050     -0.543421      0.277272
  C      -5.290208     -0.096803     -0.394236
  N      -5.325013      0.516800     -1.560716
  C      -4.106034      0.727879     -2.149950
  C      -4.024753      1.381001     -3.402498
  C      -2.783620      1.584442     -3.967016
  C      -1.631515      1.136474     -3.280180
  N      -1.661168      0.520548     -2.106223
  C      -2.880479      0.318533     -1.549290
  C      -6.552112      0.562032      6.874436
  C      -6.234327     -0.787850      7.546163
  C      -7.193543     -1.889298      7.138230
  O      -6.870664     -2.278389      5.772222
  C      -7.814820     -2.231679      4.830945
  N      -9.061834     -1.906960      5.115635
  C      -9.950708     -1.895008      4.088961
  N      -9.726505     -2.173671      2.821059
  C      -8.431048     -2.490245      2.507948
  C      -8.067110     -2.765727      1.168607
  C      -6.754460     -3.079491      0.889559
  C      -5.817207     -3.127559      1.947146
  N      -6.114139     -2.873868      3.212600
  C      -7.400983     -2.550341      3.487398
  H      -3.044549      4.202719      2.602200
  H      -4.389582      3.049908      2.483297
  H      -4.581970      5.792172      3.868005
  H      -5.087177      5.459655      2.205179
  H      -6.985875      5.405165      3.939071
  H      -6.227761      3.935957      4.618220
  H      -9.796584      1.986820      5.430361
  H     -10.966443     -0.117293      1.456295
  H     -10.009546      0.031803     -0.875648
  H      -8.068492      1.553148     -1.295157
  H      -2.090987     -1.731224      4.382565
  H      -3.733271     -1.337607      3.838280
  H      -1.231786      0.193650      2.908701
  H      -2.911218      0.454713      2.393367
  H      -2.917371     -2.029561      1.629441
  H      -1.129130     -1.952409      1.763765
  H      -6.245059     -0.265153      0.111183
  H      -4.947836      1.707310     -3.883961
  H      -2.677257      2.084664     -4.930901
  H      -0.641654      1.294288     -3.719499
  H      -6.929524      0.382402      5.858850
  H      -7.373396      1.060204      7.428904
  H      -5.210929     -1.093735      7.267158
  H      -6.259134     -0.702660      8.643702
  H      -8.245699     -1.579572      7.188573
  H      -7.049990     -2.795034      7.744322
  H     -10.971852     -1.622390      4.363955
  H      -8.836382     -2.713504      0.395487
  H      -6.425274     -3.286869     -0.129942
  H      -4.775013     -3.382331      1.733527
  N      -5.410320      0.869801      3.803951
  N      -6.124121      0.427570      3.020621
97
Coordinates from ORCA-job orca E -6531.963669128698
  N      -3.629899      3.272154      4.379177
  Mo     -4.210169      1.544832      5.175180
  N      -5.396660      1.449140      6.771785
  C      -4.859076      1.861891      8.062450
  C      -3.671796      2.787053      7.845874
  N      -2.817835      2.261369      6.750640
  C      -1.973601      3.326413      6.151265
  C      -2.815431      4.165050      5.200048
  C      -2.019401      1.071647      7.150667
  C      -1.673416      0.247770      5.916377
  N      -2.863366      0.101595      5.077798
  H      -2.137540      4.768190      4.566705
  H      -3.432819      4.891537      5.764684
  H      -1.178814      2.829339      5.579001
  H      -1.502504      3.936582      6.942735
  H      -1.303955     -0.740759      6.249321
  H      -0.833709      0.717033      5.361981
  H      -2.650676      0.468732      7.817640
  H      -1.114950      1.375988      7.707877
  H      -5.625996      2.391870      8.660983
  H      -4.550889      0.985992      8.668549
  H      -4.029458      3.773899      7.521086
  H      -3.085308      2.919787      8.773034
  C      -4.012866      3.840733      3.094073
  C      -5.027537      4.992853      3.216853
  C      -6.367436      4.534753      3.750041
  O      -6.983308      3.760312      2.686785
  C      -8.019524      2.983751      2.993610
  N      -8.487074      2.924622      4.228295
  C      -9.539021      2.089491      4.443208
  N     -10.171154      1.332664      3.569745
  C      -9.696493      1.394081      2.283325
  C     -10.287659      0.613235      1.263698
  C      -9.762179      0.682799     -0.009150
  C      -8.663960      1.536234     -0.260797
  N      -8.089828      2.293569      0.664657
  C      -8.595943      2.217335      1.918361
  C      -2.731411     -0.906288      4.030901
  C      -2.168246     -0.324612      2.724928
  C      -2.027392     -1.385316      1.644336
  O      -1.836357     -0.787952      0.327001
  C      -2.930929     -0.340569     -0.294095
  N      -4.126752     -0.490953      0.244828
  C      -5.192051     -0.004707     -0.440563
  N      -5.190494      0.600902     -1.612157
  C      -3.957441      0.759961     -2.188308
  C      -3.835627      1.400905     -3.443983
  C      -2.580619      1.552303     -3.994000
  C      -1.455175      1.064163     -3.290437
  N      -1.522750      0.457602     -2.113136
  C      -2.755437      0.307215     -1.569407
  C      -6.529901      0.537453      6.885471
  C      -6.184580     -0.813183      7.542209
  C      -7.134710     -1.925753      7.142959
  O      -6.835595     -2.299767      5.766844
  C      -7.799319     -2.258569      4.844806
  N      -9.041219     -1.935339      5.153688
  C      -9.951045     -1.924419      4.144733
  N      -9.750828     -2.198760      2.871749
  C      -8.461474     -2.512933      2.533754
  C      -8.124174     -2.786377      1.187240
  C      -6.818642     -3.102117      0.881667
  C      -5.860438     -3.153670      1.920218
  N      -6.131140     -2.900527      3.192499
  C      -7.412121     -2.574761      3.493513
  H      -3.112502      4.217640      2.569293
  H      -4.445004      3.048261      2.466492
  H      -4.632455      5.771210      3.889525
  H      -5.168350      5.464925      2.231210
  H      -7.033242      5.374720      3.999226
  H      -6.255525      3.898955      4.641124
  H      -9.892816      2.046975      5.479237
  H     -11.121205     -0.040374      1.517114
  H     -10.177815      0.086026     -0.822840
  H      -8.221877      1.580206     -1.260727
  H      -2.085447     -1.732012      4.388267
  H      -3.721586     -1.341859      3.824400
  H      -1.198598      0.165164      2.904696
  H      -2.870553      0.447281      2.376292
  H      -2.915342     -2.031150      1.614499
  H      -1.129390     -2.000817      1.782998
  H      -6.156921     -0.130429      0.057590
  H      -4.739568      1.758821     -3.939335
  H      -2.443168      2.042371     -4.959081
  H      -0.454875      1.179811     -3.719096
  H      -6.923898      0.361029      5.875503
  H      -7.346187      1.022793      7.458766
  H      -5.161640     -1.101905      7.245864
  H      -6.194724     -0.734856      8.640643
  H      -8.189514     -1.631314      7.219189
  H      -6.965547     -2.832123      7.741750
  H     -10.968179     -1.646874      4.437769
  H      -8.906494     -2.735095      0.429802
  H      -6.512606     -3.308926     -0.144619
  H      -4.823928     -3.410316      1.685406
  N      -5.424559      0.851814      3.806708
  N      -6.143997      0.401963      3.032927
97
Coordinates from ORCA-job orca E -6531.963769358859
  N      -3.595562      3.323481      4.423078
  Mo     -4.200290      1.585742      5.178800
  N      -5.412914      1.468106      6.753503
  C      -4.892155      1.857307      8.059040
  C      -3.696196      2.779219      7.877810
  N      -2.827043      2.267782      6.786973
  C      -1.967644      3.338067      6.220004
  C      -2.789047      4.197345      5.270347
  C      -2.039397      1.068627      7.177598
  C      -1.682527      0.261870      5.935035
  N      -2.865058      0.132117      5.082314
  H      -2.096870      4.803776      4.655485
  H      -3.409622      4.920335      5.836195
  H      -1.167098      2.845595      5.651902
  H      -1.505221      3.932371      7.028638
  H      -1.322137     -0.732982      6.259422
  H      -0.834569      0.732993      5.394976
  H      -2.681387      0.458120      7.827251
  H      -1.140707      1.359516      7.750781
  H      -5.664735      2.382598      8.654410
  H      -4.599913      0.969282      8.655492
  H      -4.044032      3.773870      7.566301
  H      -3.123966      2.892056      8.816488
  C      -3.955903      3.914914      3.141700
  C      -4.978515      5.060178      3.266193
  C      -6.321616      4.589798      3.782307
  O      -6.919115      3.804451      2.716385
  C      -7.962778      3.034635      3.014057
  N      -8.457241      2.999021      4.238941
  C      -9.513876      2.169471      4.448537
  N     -10.129152      1.397512      3.577058
  C      -9.624792      1.430446      2.301016
  C     -10.191116      0.625940      1.285643
  C      -9.636605      0.667224      0.023113
  C      -8.532915      1.515693     -0.222069
  N      -7.980502      2.294069      0.699608
  C      -8.515351      2.245355      1.942965
  C      -2.739551     -0.881046      4.039482
  C      -2.189097     -0.306577      2.726531
  C      -2.058855     -1.375088      1.652868
  O      -1.902241     -0.786273      0.327976
  C      -3.017242     -0.371252     -0.278055
  N      -4.198433     -0.546700      0.284576
  C      -5.288992     -0.097255     -0.386898
  N      -5.323828      0.495501     -1.564543
  C      -4.105505      0.681905     -2.163606
  C      -4.023171      1.312297     -3.427520
  C      -2.782718      1.492243     -4.001352
  C      -1.632173      1.042574     -3.312834
  N      -1.662841      0.446157     -2.129008
  C      -2.881129      0.267694     -1.562376
  C      -6.549291      0.557059      6.836234
  C      -6.216455     -0.799418      7.488926
  C      -7.160879     -1.910352      7.070107
  O      -6.830892     -2.299434      5.705257
  C      -7.772047     -2.264934      4.759599
  N      -9.015683     -1.916992      5.032262
  C      -9.902107     -1.917051      4.002756
  N      -9.677666     -2.226292      2.742139
  C      -8.386294     -2.570706      2.441643
  C      -8.022341     -2.878662      1.109733
  C      -6.715155     -3.222922      0.842556
  C      -5.782735     -3.266851      1.904623
  N      -6.078508     -2.980670      3.163613
  C      -7.360081     -2.625480      3.426184
  H      -3.048759      4.302789      2.637871
  H      -4.374321      3.131251      2.494151
  H      -4.596794      5.833243      3.951937
  H      -5.108531      5.542142      2.284205
  H      -6.997675      5.424108      4.021752
  H      -6.214967      3.957283      4.676375
  H      -9.891891      2.151407      5.476554
  H     -11.030006     -0.023570      1.535339
  H     -10.033473      0.052451     -0.786476
  H      -8.075984      1.546733     -1.216073
  H      -2.089961     -1.705031      4.395555
  H      -3.730889     -1.318706      3.842916
  H      -1.217403      0.184356      2.892113
  H      -2.895457      0.462869      2.381334
  H      -2.941917     -2.028333      1.644506
  H      -1.153369     -1.981998      1.779021
  H      -6.241968     -0.246451      0.127721
  H      -4.945117      1.640773     -3.910053
  H      -2.675553      1.974906     -4.973916
  H      -0.642912      1.181580     -3.759789
  H      -6.925022      0.391210      5.818000
  H      -7.374207      1.038241      7.399517
  H      -5.189037     -1.087304      7.211489
  H      -6.248160     -0.727158      8.587741
  H      -8.215449     -1.612279      7.119327
  H      -7.009552     -2.813872      7.677957
  H     -10.918976     -1.611650      4.264708
  H      -8.785202     -2.827105      0.331317
  H      -6.388724     -3.457431     -0.171598
  H      -4.744653     -3.544106      1.699993
  N      -5.397460      0.936181      3.776153
  N      -6.107763      0.515479      2.977600
97
Coordinates from ORCA-job orca E -6531.963895783372
  N      -3.602382      3.294260      4.409699
  Mo     -4.198580      1.561629      5.184135
  N      -5.400009      1.462700      6.767933
  C      -4.868122      1.857029      8.067624
  C      -3.672457      2.775759      7.871422
  N      -2.813637      2.256548      6.776068
  C      -1.961240      3.324234      6.194032
  C      -2.791976      4.175450      5.244963
  C      -2.021851      1.060540      7.168840
  C      -1.673183      0.245779      5.929550
  N      -2.861021      0.109957      5.085957
  H      -2.105450      4.779720      4.621701
  H      -3.410119      4.901076      5.810324
  H      -1.164964      2.828621      5.622432
  H      -1.493207      3.925354      6.994292
  H      -1.308404     -0.746194      6.257639
  H      -0.829595      0.714899      5.380919
  H      -2.659133      0.453871      7.826641
  H      -1.119340      1.355783      7.733584
  H      -5.635046      2.386692      8.666482
  H      -4.572750      0.972227      8.667088
  H      -4.021486      3.768901      7.556228
  H      -3.091774      2.894095      8.804115
  C      -3.960916      3.869244      3.119990
  C      -4.975863      5.022389      3.228025
  C      -6.324695      4.563280      3.739528
  O      -6.923382      3.785119      2.668616
  C      -7.947770      2.988840      2.964094
  N      -8.425089      2.915854      4.193880
  C      -9.461225      2.058441      4.397114
  N     -10.072507      1.294908      3.515452
  C      -9.587376      1.368825      2.234267
  C     -10.154534      0.581722      1.205643
  C      -9.617323      0.664510     -0.062410
  C      -8.527962      1.534340     -0.298680
  N      -7.976997      2.298644      0.635215
  C      -8.497860      2.212364      1.882720
  C      -2.736290     -0.896359      4.037067
  C      -2.190210     -0.307956      2.727838
  C      -2.051198     -1.364572      1.643338
  O      -1.898157     -0.759868      0.325262
  C      -3.013456     -0.340639     -0.277939
  N      -4.196006     -0.528528      0.278174
  C      -5.285451     -0.071970     -0.390686
  N      -5.317666      0.540055     -1.558275
  C      -4.098053      0.738637     -2.150657
  C      -4.013401      1.389237     -3.404240
  C      -2.771652      1.580448     -3.971652
  C      -1.622232      1.122449     -3.286850
  N      -1.655062      0.508004     -2.112244
  C      -2.874820      0.318152     -1.552210
  C      -6.546352      0.565726      6.864655
  C      -6.229952     -0.785315      7.535129
  C      -7.191139     -1.885754      7.128458
  O      -6.867175     -2.283631      5.765089
  C      -7.812561     -2.252374      4.824107
  N      -9.058345     -1.918705      5.104197
  C      -9.948019     -1.919534      4.077851
  N      -9.725741     -2.218820      2.814345
  C      -8.432340     -2.548788      2.506446
  C      -8.071067     -2.849732      1.171988
  C      -6.761567     -3.180213      0.898250
  C      -5.824372     -3.218428      1.956325
  N      -6.118174     -2.939643      3.217347
  C      -7.402028     -2.599110      3.486593
  H      -3.050711      4.243493      2.611300
  H      -4.385244      3.079811      2.483658
  H      -4.593822      5.801116      3.906959
  H      -5.098912      5.493387      2.239790
  H      -6.994943      5.403854      3.974151
  H      -6.228217      3.930314      4.633662
  H      -9.823825      2.008624      5.428690
  H     -10.980474     -0.086686      1.447768
  H     -10.017097      0.065849     -0.882391
  H      -8.081353      1.593991     -1.296062
  H      -2.085391     -1.722766      4.384334
  H      -3.728007     -1.332464      3.838754
  H      -1.222498      0.188450      2.899528
  H      -2.901831      0.459535      2.389441
  H      -2.929066     -2.024535      1.628500
  H      -1.140503     -1.964639      1.763163
  H      -6.240241     -0.230971      0.117736
  H      -4.934531      1.723428     -3.884195
  H      -2.662697      2.078536     -4.936292
  H      -0.631922      1.270448     -3.728596
  H      -6.923203      0.388653      5.848521
  H      -7.367166      1.063565      7.419914
  H      -5.206866     -1.091696      7.258035
  H      -6.257105     -0.699657      8.632804
  H      -8.241974     -1.572353      7.175866
  H      -7.052486     -2.788157      7.740865
  H     -10.967808     -1.633587      4.347687
  H      -8.839067     -2.804932      0.397899
  H      -6.435911     -3.408934     -0.117631
  H      -4.785132     -3.487888      1.747034
  N      -5.401420      0.890696      3.795069
  N      -6.113493      0.454719      3.006619
97
Coordinates from ORCA-job orca E -6531.963601343835
  N      -3.615941      3.269916      4.386526
  Mo     -4.212394      1.543835      5.174253
  N      -5.413727      1.457460      6.758941
  C      -4.882788      1.861566      8.055523
  C      -3.685520      2.777058      7.851871
  N      -2.827078      2.248086      6.761142
  C      -1.971697      3.308685      6.169780
  C      -2.800681      4.154853      5.214207
  C      -2.038005      1.053251      7.163697
  C      -1.688677      0.229898      5.930280
  N      -2.875021      0.091292      5.085498
  H      -2.113523      4.753251      4.586144
  H      -3.416111      4.885836      5.775331
  H      -1.176751      2.806725      5.601949
  H      -1.501724      3.914587      6.965243
  H      -1.326561     -0.760866      6.264822
  H      -0.843232      0.694543      5.380793
  H      -2.677110      0.452324      7.824949
  H      -1.135665      1.351056      7.727521
  H      -5.649692      2.396991      8.649249
  H      -4.588388      0.981225      8.662000
  H      -4.032740      3.768053      7.528218
  H      -3.104992      2.901922      8.783786
  C      -3.986949      3.842483      3.099681
  C      -4.987891      5.007006      3.216375
  C      -6.332963      4.569146      3.754753
  O      -6.961258      3.791431      2.700844
  C      -7.994534      3.015865      3.020343
  N      -8.456976      2.967758      4.257105
  C      -9.505138      2.131344      4.484692
  N     -10.140321      1.366322      3.621168
  C      -9.670660      1.415112      2.332894
  C     -10.263911      0.623343      1.322803
  C      -9.742150      0.680616      0.047319
  C      -8.642652      1.529538     -0.214911
  N      -8.066514      2.296604      0.701339
  C      -8.572271      2.235860      1.956179
  C      -2.747445     -0.918048      4.039550
  C      -2.196021     -0.334541      2.729718
  C      -2.051923     -1.394939      1.649239
  O      -1.887481     -0.794975      0.329789
  C      -2.997975     -0.376079     -0.282886
  N      -4.185374     -0.562975      0.263418
  C      -5.269179     -0.108131     -0.415216
  N      -5.292111      0.500318     -1.585052
  C      -4.067676      0.697258     -2.168051
  C      -3.972605      1.344232     -3.422921
  C      -2.726129      1.533452     -3.980637
  C      -1.582435      1.077022     -3.285302
  N      -1.624859      0.466192     -2.109027
  C      -2.849215      0.278661     -1.558006
  C      -6.561441      0.563145      6.858582
  C      -6.249842     -0.786193      7.533929
  C      -7.198917     -1.888520      7.105430
  O      -6.844820     -2.272315      5.745667
  C      -7.769273     -2.238144      4.784325
  N      -9.024556     -1.920182      5.039160
  C      -9.888959     -1.911420      3.991051
  N      -9.632298     -2.184689      2.728010
  C      -8.328574     -2.496104      2.446743
  C      -7.931030     -2.768771      1.116467
  C      -6.612080     -3.081138      0.869386
  C      -5.701121     -3.130625      1.949769
  N      -6.028831     -2.877557      3.208193
  C      -7.322633     -2.555382      3.451637
  H      -3.080191      4.206711      2.577368
  H      -4.426952      3.054394      2.472308
  H      -4.584318      5.785678      3.883024
  H      -5.122993      5.473322      2.227489
  H      -6.987880      5.420266      3.995205
  H      -6.228511      3.941683      4.652019
  H      -9.855163      2.100271      5.521597
  H     -11.097020     -0.027911      1.584679
  H     -10.162051      0.077816     -0.759648
  H      -8.205066      1.564743     -1.217081
  H      -2.098150     -1.743180      4.392379
  H      -3.738479     -1.354594      3.839359
  H      -1.229571      0.163483      2.903637
  H      -2.906660      0.431177      2.384690
  H      -2.930550     -2.053983      1.630614
  H      -1.142996     -1.996200      1.777574
  H      -6.227608     -0.264161      0.087248
  H      -4.889712      1.676724     -3.911632
  H      -2.609203      2.028956     -4.945683
  H      -0.588551      1.223174     -3.719686
  H      -6.934962      0.381959      5.841753
  H      -7.383804      1.064753      7.408684
  H      -5.221090     -1.087811      7.272178
  H      -6.294830     -0.702511      8.631133
  H      -8.251958     -1.579077      7.134287
  H      -7.068475     -2.793862      7.715364
  H     -10.918171     -1.638726      4.239909
  H      -8.679849     -2.719616      0.324819
  H      -6.259625     -3.288556     -0.142078
  H      -4.655537     -3.390824      1.762619
  N      -5.413799      0.858834      3.790357
  N      -6.123896      0.412923      3.005658
97
Coordinates from ORCA-job orca E -6531.963903091249
  N      -3.602763      3.300894      4.407679
  Mo     -4.195040      1.566270      5.180405
  N      -5.399305      1.461663      6.761914
  C      -4.871908      1.858251      8.062444
  C      -3.679033      2.781288      7.868616
  N      -2.815800      2.264774      6.775769
  C      -1.964117      3.333984      6.195225
  C      -2.794737      4.183460      5.244475
  C      -2.022039      1.070961      7.171065
  C      -1.667716      0.257314      5.932675
  N      -2.852712      0.118707      5.085515
  H      -2.108553      4.789215      4.622308
  H      -3.415042      4.907596      5.809202
  H      -1.165463      2.840203      5.625483
  H      -1.498914      3.935968      6.996488
  H      -1.302078     -0.734052      6.261675
  H      -0.823535      0.728437      5.386727
  H      -2.659295      0.462676      7.827389
  H      -1.121856      1.368814      7.738254
  H      -5.642138      2.385578      8.659105
  H      -4.574737      0.974396      8.662517
  H      -4.030687      3.773156      7.552461
  H      -3.101112      2.901509      8.802804
  C      -3.971018      3.881554      3.123615
  C      -4.990218      5.029769      3.244317
  C      -6.333704      4.564389      3.763555
  O      -6.937432      3.787173      2.695032
  C      -7.962441      2.993055      2.994173
  N      -8.438135      2.924465      4.224903
  C      -9.476191      2.070582      4.431890
  N     -10.090631      1.306063      3.553142
  C      -9.607023      1.375438      2.270893
  C     -10.177101      0.586242      1.245561
  C      -9.642099      0.664946     -0.023532
  C      -8.552301      1.532596     -0.264196
  N      -7.997830      2.297943      0.666856
  C      -8.516266      2.215764      1.915360
  C      -2.721872     -0.889597      4.038868
  C      -2.173384     -0.304675      2.728980
  C      -2.024260     -1.366643      1.650983
  O      -1.866473     -0.769275      0.329882
  C      -2.981227     -0.360828     -0.281658
  N      -4.165441     -0.552562      0.269483
  C      -5.254421     -0.107340     -0.407422
  N      -5.284938      0.495987     -1.579717
  C      -4.063593      0.698570     -2.167214
  C      -3.976691      1.341109     -3.424813
  C      -2.733262      1.536764     -3.987037
  C      -1.584393      1.091004     -3.293290
  N      -1.619225      0.484250     -2.114747
  C      -2.840557      0.290281     -1.559500
  C      -6.542739      0.560918      6.855562
  C      -6.220405     -0.793379      7.516686
  C      -7.178794     -1.894483      7.104726
  O      -6.862781     -2.276036      5.734852
  C      -7.819365     -2.252768      4.804887
  N      -9.067176     -1.942430      5.102398
  C      -9.969333     -1.949961      4.086796
  N      -9.757112     -2.234524      2.818181
  C      -8.462225     -2.540098      2.492350
  C      -8.112225     -2.823336      1.151098
  C      -6.800794     -3.128065      0.858386
  C      -5.850004     -3.158729      1.904493
  N      -6.132846     -2.896257      3.171679
  C      -7.419232     -2.580982      3.459731
  H      -3.065689      4.263645      2.611927
  H      -4.394874      3.093656      2.484968
  H      -4.605691      5.805872      3.924983
  H      -5.121691      5.506381      2.259904
  H      -7.005089      5.401822      4.006093
  H      -6.228286      3.928930      4.655220
  H      -9.837433      2.023482      5.464463
  H     -11.003603     -0.080066      1.491248
  H     -10.043914      0.064879     -0.841602
  H      -8.106597      1.587953     -1.262053
  H      -2.068511     -1.711894      4.391206
  H      -3.710999     -1.330893      3.839474
  H      -1.208915      0.197735      2.901625
  H      -2.887532      0.457346      2.383287
  H      -2.898937     -2.030758      1.635085
  H      -1.111728     -1.962366      1.779297
  H      -6.210335     -0.268696      0.098066
  H      -4.897533      1.665676     -3.911915
  H      -2.622578      2.029101     -4.954399
  H      -0.592819      1.242439     -3.731066
  H      -6.921305      0.388848      5.839194
  H      -7.363565      1.053406      7.415632
  H      -5.197090     -1.093881      7.234939
  H      -6.245274     -0.715181      8.615048
  H      -8.230654     -1.586437      7.162385
  H      -7.032226     -2.801894      7.707905
  H     -10.990299     -1.680476      4.370371
  H      -8.889933     -2.786193      0.386721
  H      -6.484343     -3.341794     -0.163588
  H      -4.808813     -3.407375      1.680000
  N      -5.392303      0.892872      3.787969
  N      -6.100332      0.455291      2.996644
97
Coordinates from ORCA-job orca E -6531.963847375971
  N      -3.601493      3.293382      4.405425
  Mo     -4.208295      1.564978      5.181291
  N      -5.406587      1.474334      6.767985
  C      -4.870040      1.865250      8.066605
  C      -3.667694      2.774716      7.867613
  N      -2.815389      2.248602      6.770524
  C      -1.956291      3.309756      6.186377
  C      -2.782411      4.167899      5.239644
  C      -2.032401      1.045977      7.161443
  C      -1.692136      0.228756      5.921001
  N      -2.881836      0.103297      5.078533
  H      -2.092755      4.767836      4.615790
  H      -3.393784      4.897538      5.807258
  H      -1.165274      2.807935      5.612851
  H      -1.481600      3.906910      6.985645
  H      -1.334945     -0.766398      6.247602
  H      -0.845211      0.691904      5.372260
  H      -2.673566      0.444394      7.820245
  H      -1.126591      1.334123      7.724724
  H      -5.632180      2.400467      8.666654
  H      -4.579588      0.978628      8.665809
  H      -4.009337      3.770422      7.552451
  H      -3.084241      2.888769      8.799143
  C      -3.960735      3.873288      3.118170
  C      -4.969900      5.030892      3.231601
  C      -6.319012      4.575407      3.745146
  O      -6.920429      3.800369      2.673731
  C      -7.939952      2.998862      2.971832
  N      -8.412696      2.922238      4.203350
  C      -9.442882      2.058105      4.409388
  N     -10.050372      1.289238      3.529568
  C      -9.570312      1.367605      2.246513
  C     -10.134540      0.575689      1.220045
  C      -9.603316      0.663974     -0.050118
  C      -8.524411      1.545509     -0.291194
  N      -7.976216      2.313771      0.640885
  C      -8.489580      2.220635      1.891043
  C      -2.766223     -0.902525      4.028088
  C      -2.216053     -0.317611      2.718764
  C      -2.087897     -1.374169      1.632788
  O      -1.928092     -0.769960      0.315243
  C      -3.038392     -0.335382     -0.286462
  N      -4.223215     -0.508579      0.269677
  C      -5.306413     -0.034770     -0.397059
  N      -5.331202      0.580919     -1.562834
  C      -4.109462      0.763996     -2.155664
  C      -4.016763      1.416604     -3.407614
  C      -2.772906      1.591681     -3.975566
  C      -1.629468      1.115827     -3.292888
  N      -1.669853      0.499184     -2.119701
  C      -2.891701      0.325066     -1.559124
  C      -6.558247      0.584721      6.866745
  C      -6.252571     -0.764398      7.545823
  C      -7.213686     -1.862752      7.134034
  O      -6.871885     -2.269406      5.777304
  C      -7.805975     -2.255992      4.824443
  N      -9.057938     -1.929184      5.084705
  C      -9.933433     -1.945134      4.046311
  N      -9.692186     -2.254382      2.788628
  C      -8.392569     -2.578400      2.501458
  C      -8.011304     -2.890695      1.175181
  C      -6.696245     -3.215629      0.922437
  C      -5.772991     -3.236928      1.993127
  N      -6.085662     -2.946918      3.247168
  C      -7.375085     -2.611629      3.495783
  H      -3.050007      4.244720      2.608129
  H      -4.390298      3.087529      2.480627
  H      -4.582477      5.806929      3.910922
  H      -5.094339      5.504198      2.244373
  H      -6.986789      5.417448      3.981641
  H      -6.223291      3.940846      4.638322
  H      -9.800892      2.003689      5.442843
  H     -10.951772     -0.101819      1.466036
  H     -10.000279      0.061096     -0.868358
  H      -8.081934      1.609073     -1.290106
  H      -2.122487     -1.734826      4.374191
  H      -3.761979     -1.329637      3.829840
  H      -1.243879      0.170097      2.890264
  H      -2.921168      0.456564      2.381824
  H      -2.972158     -2.025483      1.617252
  H      -1.183206     -1.983526      1.752017
  H      -6.262978     -0.183051      0.111314
  H      -4.933554      1.764794     -3.886003
  H      -2.657790      2.090822     -4.938925
  H      -0.637680      1.250631     -3.735398
  H      -6.932840      0.404096      5.850422
  H      -7.378128      1.090267      7.416501
  H      -5.228113     -1.075451      7.279275
  H      -6.289150     -0.673644      8.642712
  H      -8.263467     -1.544247      7.165935
  H      -7.088236     -2.761790      7.754281
  H     -10.959007     -1.662901      4.299504
  H      -8.768778     -2.859350      0.390827
  H      -6.355574     -3.452129     -0.086490
  H      -4.729057     -3.499298      1.799603
  N      -5.420447      0.903527      3.795267
  N      -6.137459      0.471597      3.009144
97
Coordinates from ORCA-job orca E -6531.963915423793
  N      -3.597481      3.294872      4.409332
  Mo     -4.194030      1.562364      5.183687
  N      -5.397500      1.461978      6.766039
  C      -4.868713      1.858047      8.066076
  C      -3.672891      2.777117      7.870994
  N      -2.811817      2.257559      6.777825
  C      -1.957535      3.324001      6.195912
  C      -2.785938      4.175452      5.244942
  C      -2.020933      1.061680      7.172898
  C      -1.669857      0.246659      5.934364
  N      -2.855972      0.110895      5.088342
  H      -2.098025      4.778276      4.621828
  H      -3.403405      4.902229      5.809394
  H      -1.160668      2.827415      5.626093
  H      -1.489951      3.925105      6.996443
  H      -1.306542     -0.745589      6.263220
  H      -0.824926      0.715563      5.387646
  H      -2.659137      0.455418      7.830184
  H      -1.119412      1.357462      7.739061
  H      -5.637120      2.388394      8.662393
  H      -4.574161      0.973758      8.666826
  H      -4.021620      3.769922      7.554543
  H      -3.094130      2.895975      8.804851
  C      -3.962921      3.875165      3.124226
  C      -4.978902      5.026806      3.241193
  C      -6.326713      4.566384      3.753538
  O      -6.927005      3.790779      2.681984
  C      -7.958051      3.002540      2.975933
  N      -8.444409      2.942076      4.202866
  C      -9.486729      2.092405      4.405675
  N     -10.095001      1.323808      3.526244
  C      -9.600143      1.384540      2.247853
  C     -10.162018      0.588975      1.222938
  C      -9.616070      0.659003     -0.042009
  C      -8.524852      1.525709     -0.279471
  N      -7.977635      2.296579      0.651343
  C      -8.505505      2.221584      1.896355
  C      -2.727819     -0.895914      4.039985
  C      -2.183870     -0.307516      2.729864
  C      -2.040502     -1.365445      1.647293
  O      -1.891049     -0.762447      0.327803
  C      -3.010178     -0.352109     -0.274453
  N      -4.190629     -0.549036      0.282978
  C      -5.284634     -0.102132     -0.384518
  N      -5.323712      0.507667     -1.553219
  C      -4.106467      0.715508     -2.147395
  C      -4.028710      1.364948     -3.402062
  C      -2.789268      1.565635     -3.971234
  C      -1.635247      1.117968     -3.287335
  N      -1.661475      0.504824     -2.111869
  C      -2.878843      0.305928     -1.549760
  C      -6.545521      0.567259      6.859689
  C      -6.233665     -0.786750      7.526587
  C      -7.195303     -1.883228      7.110121
  O      -6.865592     -2.274109      5.746070
  C      -7.809190     -2.247801      4.802912
  N      -9.056149     -1.915289      5.079064
  C      -9.942789     -1.916223      4.049863
  N      -9.716333     -2.214969      2.786983
  C      -8.422034     -2.545000      2.483477
  C      -8.056674     -2.846570      1.150320
  C      -6.746936     -3.178959      0.880881
  C      -5.813123     -3.218150      1.941949
  N      -6.110215     -2.937284      3.201873
  C      -7.394594     -2.594772      3.466924
  H      -3.055772      4.254364      2.613613
  H      -4.387542      3.087628      2.485546
  H      -4.594558      5.801408      3.923723
  H      -5.104285      5.504281      2.256350
  H      -6.996490      5.406333      3.991738
  H      -6.228706      3.931042      4.646176
  H      -9.857453      2.052463      5.435137
  H     -10.989839     -0.076463      1.466583
  H     -10.010706      0.053271     -0.859431
  H      -8.071179      1.574914     -1.274036
  H      -2.073404     -1.718893      4.388852
  H      -3.717644     -1.336657      3.842467
  H      -1.218489      0.193943      2.900122
  H      -2.899024      0.456091      2.389671
  H      -2.914962     -2.029863      1.633797
  H      -1.127090     -1.961348      1.768001
  H      -6.237058     -0.268485      0.126048
  H      -4.953193      1.690576     -3.881493
  H      -2.685620      2.063385     -4.936619
  H      -0.646802      1.273333     -3.730736
  H      -6.921909      0.393837      5.842720
  H      -7.365463      1.066118      7.415485
  H      -5.209842     -1.093186      7.253069
  H      -6.266296     -0.705280      8.624496
  H      -8.245393     -1.566874      7.154222
  H      -7.062978     -2.788379      7.720065
  H     -10.963291     -1.628240      4.315813
  H      -8.821701     -2.802474      0.373570
  H      -6.419243     -3.409054     -0.134001
  H      -4.774063     -3.490069      1.736155
  N      -5.393885      0.890835      3.792514
  N      -6.102518      0.453884      3.001447
97
Coordinates from ORCA-job orca E -6531.963899356780
  N      -3.604317      3.297145      4.401517
  Mo     -4.200867      1.565101      5.177120
  N      -5.401487      1.468236      6.761638
  C      -4.869282      1.863275      8.060672
  C      -3.672488      2.780348      7.863204
  N      -2.814893      2.258744      6.768331
  C      -1.960442      3.323816      6.184384
  C      -2.790222      4.176446      5.235798
  C      -2.025639      1.061504      7.162548
  C      -1.677346      0.245617      5.923839
  N      -2.864150      0.112403      5.078415
  H      -2.103165      4.779185      4.611687
  H      -3.405737      4.903457      5.802159
  H      -1.165822      2.826009      5.612471
  H      -1.490110      3.924353      6.983732
  H      -1.315526     -0.747278      6.252409
  H      -0.831772      0.712870      5.376610
  H      -2.664519      0.456515      7.820368
  H      -1.123014      1.355597      7.727825
  H      -5.635653      2.394631      8.658763
  H      -4.574884      0.978576      8.660870
  H      -4.020078      3.773684      7.547125
  H      -3.091384      2.898484      8.795675
  C      -3.973681      3.878873      3.118276
  C      -4.989068      5.029874      3.241536
  C      -6.331970      4.567067      3.764722
  O      -6.939780      3.791004      2.697596
  C      -7.956167      2.987475      3.001162
  N      -8.422477      2.909848      4.234993
  C      -9.451418      2.045672      4.445714
  N     -10.065411      1.279534      3.568026
  C      -9.591972      1.358848      2.282542
  C     -10.162955      0.569662      1.257708
  C      -9.636985      0.657812     -0.014584
  C      -8.555384      1.534832     -0.258837
  N      -8.001276      2.301165      0.671505
  C      -8.510868      2.209764      1.923053
  C      -2.737673     -0.893336      4.028725
  C      -2.185853     -0.306426      2.720880
  C      -2.035786     -1.365764      1.640231
  O      -1.870982     -0.765180      0.321397
  C      -2.981466     -0.352760     -0.295316
  N      -4.169424     -0.544759      0.247689
  C      -5.253331     -0.095247     -0.434560
  N      -5.275426      0.512786     -1.604535
  C      -4.050163      0.715351     -2.183703
  C      -3.954417      1.362309     -3.438366
  C      -2.707214      1.557506     -3.992326
  C      -1.563447      1.107062     -3.293185
  N      -1.606601      0.496341     -2.116987
  C      -2.831706      0.302740     -1.569951
  C      -6.550755      0.575679      6.859104
  C      -6.238909     -0.776288      7.529754
  C      -7.202212     -1.873069      7.118461
  O      -6.879135     -2.260557      5.752003
  C      -7.833377     -2.253770      4.819530
  N      -9.086256     -1.959823      5.112312
  C      -9.984554     -1.981240      4.093560
  N      -9.764144     -2.264917      2.826062
  C      -8.464285     -2.554862      2.505456
  C      -8.105573     -2.836579      1.166154
  C      -6.789320     -3.125899      0.879154
  C      -5.842271     -3.142852      1.928963
  N      -6.133341     -2.880944      3.194354
  C      -7.424516     -2.580906      3.476767
  H      -3.068303      4.257901      2.604310
  H      -4.401824      3.092366      2.480820
  H      -4.600899      5.805691      3.920507
  H      -5.122531      5.505890      2.257026
  H      -7.001133      5.405957      4.008516
  H      -6.225732      3.931631      4.656163
  H      -9.804932      1.991255      5.480685
  H     -10.982072     -0.104636      1.506140
  H     -10.039514      0.057776     -0.832269
  H      -8.116130      1.596917     -1.259134
  H      -2.088078     -1.719578      4.378551
  H      -3.728759     -1.329524      3.827620
  H      -1.220886      0.193701      2.897279
  H      -2.897672      0.457949      2.375706
  H      -2.911975     -2.027816      1.619395
  H      -1.125024     -1.963888      1.770142
  H      -6.212771     -0.256598      0.064258
  H      -4.871659      1.690405     -3.929884
  H      -2.589719      2.053078     -4.957220
  H      -0.568955      1.258042     -3.724419
  H      -6.927869      0.398949      5.843002
  H      -7.369978      1.076938      7.413744
  H      -5.216329     -1.084540      7.253691
  H      -6.267581     -0.691835      8.627487
  H      -8.252370     -1.557896      7.168033
  H      -7.066067     -2.778850      7.726545
  H     -11.010222     -1.725286      4.373281
  H      -8.880864     -2.811029      0.398986
  H      -6.466178     -3.338316     -0.140934
  H      -4.797406     -3.380284      1.709143
  N      -5.403467      0.893977      3.787796
  N      -6.113387      0.456291      2.998248
97
Coordinates from ORCA-job orca E -6531.963929471648
  N      -3.599876      3.296304      4.406341
  Mo     -4.197617      1.564461      5.181423
  N      -5.398796      1.466611      6.765573
  C      -4.867275      1.861528      8.064855
  C      -3.670038      2.778326      7.868013
  N      -2.811877      2.257059      6.773406
  C      -1.956796      3.322024      6.190080
  C      -2.785449      4.175163      5.240928
  C      -2.022741      1.059618      7.167293
  C      -1.674762      0.243900      5.928329
  N      -2.861905      0.110859      5.083356
  H      -2.097610      4.777141      4.616946
  H      -3.400651      4.902760      5.806845
  H      -1.161924      2.824026      5.618693
  H      -1.486667      3.922208      6.989809
  H      -1.313219     -0.749145      6.256714
  H      -0.829254      0.711055      5.380946
  H      -2.661413      0.454613      7.825295
  H      -1.119947      1.353588      7.732375
  H      -5.633794      2.393184      8.662462
  H      -4.573445      0.976668      8.665123
  H      -4.017306      3.771821      7.552097
  H      -3.089467      2.896034      8.800888
  C      -3.968023      3.878338      3.122812
  C      -4.984123      5.029211      3.244154
  C      -6.329889      4.566422      3.759829
  O      -6.932566      3.792081      2.688634
  C      -7.956718      2.995927      2.985399
  N      -8.434779      2.926172      4.215140
  C      -9.470170      2.068505      4.420256
  N     -10.078969      1.300330      3.540775
  C      -9.592933      1.370988      2.259498
  C     -10.156393      0.577278      1.234022
  C      -9.618726      0.657051     -0.033899
  C      -8.533976      1.531342     -0.273615
  N      -7.985837      2.300917      0.657679
  C      -8.505822      2.216634      1.905437
  C      -2.736591     -0.895788      4.034445
  C      -2.189711     -0.308906      2.724710
  C      -2.045669     -1.367748      1.642983
  O      -1.888800     -0.766063      0.323733
  C      -3.003418     -0.351866     -0.284225
  N      -4.187415     -0.543281      0.267588
  C      -5.276070     -0.091815     -0.405579
  N      -5.306699      0.517554     -1.574703
  C      -4.085700      0.719733     -2.162992
  C      -3.998954      1.368196     -3.417553
  C      -2.755856      1.563096     -3.980739
  C      -1.607181      1.110773     -3.290919
  N      -1.641880      0.498489     -2.115243
  C      -2.862895      0.305175     -1.559100
  C      -6.548403      0.574299      6.861598
  C      -6.238407     -0.778873      7.531037
  C      -7.201100     -1.874635      7.115289
  O      -6.871579     -2.264449      5.750958
  C      -7.818713     -2.249985      4.811203
  N      -9.069327     -1.935945      5.092463
  C      -9.959517     -1.947946      4.066451
  N      -9.733251     -2.240790      2.802122
  C      -8.435497     -2.552102      2.493462
  C      -8.070410     -2.845516      1.158409
  C      -6.756903     -3.158317      0.883751
  C      -5.818981     -3.186372      1.941514
  N      -6.115879     -2.912858      3.203088
  C      -7.404118     -2.589599      3.473310
  H      -3.062070      4.258320      2.610609
  H      -4.394191      3.091729      2.484070
  H      -4.598532      5.803295      3.926593
  H      -5.112875      5.507723      2.260210
  H      -6.999861      5.405256      4.001467
  H      -6.228572      3.929634      4.650991
  H      -9.833873      2.020818      5.451955
  H     -10.978715     -0.094321      1.479266
  H     -10.014698      0.052892     -0.851796
  H      -8.086651      1.588157     -1.270669
  H      -2.084948     -1.720892      4.383295
  H      -3.727690     -1.333392      3.836381
  H      -1.223760      0.190836      2.896748
  H      -2.902761      0.455880      2.382821
  H      -2.922032     -2.029630      1.626557
  H      -1.134395     -1.966213      1.767415
  H      -6.231780     -0.253784      0.100186
  H      -4.919634      1.697661     -3.901665
  H      -2.645288      2.059877     -4.945844
  H      -0.615900      1.261510     -3.729547
  H      -6.925335      0.399169      5.845143
  H      -7.367417      1.075608      7.416540
  H      -5.214949     -1.086898      7.257938
  H      -6.270855     -0.695794      8.628779
  H      -8.250953     -1.557523      7.159437
  H      -7.069750     -2.780027      7.725060
  H     -10.983292     -1.675399      4.336653
  H      -8.838589     -2.810185      0.384398
  H      -6.429181     -3.380786     -0.132762
  H      -4.776565     -3.442113      1.731431
  N      -5.400148      0.894574      3.791597
  N      -6.109693      0.457934      3.001185
97
Coordinates from ORCA-job orca E -6531.963930970310
  N      -3.597896      3.297041      4.407191
  Mo     -4.196907      1.565384      5.181777
  N      -5.398471      1.468454      6.765620
  C      -4.866908      1.862696      8.065092
  C      -3.668663      2.778301      7.868686
  N      -2.810820      2.256472      6.774078
  C      -1.954743      3.320753      6.190954
  C      -2.782563      4.174873      5.241972
  C      -2.022699      1.058326      7.167819
  C      -1.675223      0.242577      5.928729
  N      -2.862395      0.110671      5.083626
  H      -2.094110      4.776232      4.618050
  H      -3.396961      4.903019      5.808065
  H      -1.160323      2.822103      5.619511
  H      -1.484051      3.920372      6.990778
  H      -1.314604     -0.750839      6.257024
  H      -0.829222      0.709067      5.381538
  H      -2.661921      0.453716      7.825655
  H      -1.119731      1.351463      7.733052
  H      -5.633026      2.395146      8.662509
  H      -4.574248      0.977446      8.665367
  H      -4.014903      3.772226      7.552989
  H      -3.088132      2.895191      8.801689
  C      -3.966907      3.880541      3.124589
  C      -4.983315      5.030889      3.248126
  C      -6.328800      4.566611      3.763204
  O      -6.931620      3.794514      2.690451
  C      -7.954057      2.995703      2.986044
  N      -8.430211      2.920996      4.216223
  C      -9.463650      2.060661      4.420040
  N     -10.072223      1.294165      3.538956
  C      -9.588291      1.370089      2.257183
  C     -10.151883      0.578841      1.229872
  C      -9.616739      0.664423     -0.038755
  C      -8.534431      1.542047     -0.277303
  N      -7.986125      2.309286      0.655829
  C      -8.503493      2.219189      1.904265
  C      -2.737956     -0.895928      4.034571
  C      -2.192177     -0.308811      2.724530
  C      -2.048269     -1.367563      1.642762
  O      -1.893034     -0.765724      0.323420
  C      -3.008654     -0.352876     -0.283580
  N      -4.191943     -0.546042      0.269161
  C      -5.281796     -0.096199     -0.403161
  N      -5.314207      0.513262     -1.572190
  C      -4.093966      0.717154     -2.161478
  C      -4.009156      1.365750     -3.416101
  C      -2.766799      1.562372     -3.980317
  C      -1.616931      1.111626     -3.291453
  N      -1.649813      0.499255     -2.115773
  C      -2.870093      0.304266     -1.558613
  C      -6.549880      0.578511      6.861023
  C      -6.243753     -0.774739      7.532179
  C      -7.207528     -1.868699      7.114262
  O      -6.873782     -2.260298      5.751479
  C      -7.818076     -2.248207      4.808839
  N      -9.069451     -1.933032      5.085379
  C      -9.956229     -1.946569      4.056444
  N      -9.726002     -2.242224      2.793489
  C      -8.427510     -2.555428      2.489830
  C      -8.058288     -2.852539      1.156729
  C      -6.744280     -3.167765      0.887281
  C      -5.809972     -3.194468      1.948263
  N      -6.110700     -2.917223      3.208091
  C      -7.399402     -2.591517      3.473152
  H      -3.061382      4.261430      2.612324
  H      -4.393236      3.094606      2.485115
  H      -4.597881      5.803778      3.931988
  H      -5.112353      5.511266      2.265133
  H      -6.998903      5.404731      4.006933
  H      -6.227057      3.927865      4.652924
  H      -9.825833      2.008973      5.452065
  H     -10.972302     -0.095438      1.474230
  H     -10.012890      0.062398     -0.858141
  H      -8.089332      1.603728     -1.275061
  H      -2.086034     -1.721089      4.382803
  H      -3.729240     -1.333490      3.837267
  H      -1.226387      0.191467      2.895942
  H      -2.905841      0.455584      2.383069
  H      -2.924221     -2.029978      1.627012
  H      -1.136527     -1.965452      1.766451
  H      -6.236876     -0.259199      0.103527
  H      -4.930689      1.693950     -3.899447
  H      -2.657716      2.059294     -4.945519
  H      -0.626223      1.263753     -3.730894
  H      -6.925772      0.403149      5.844221
  H      -7.368633      1.082024      7.414358
  H      -5.220164     -1.084787      7.261956
  H      -6.278992     -0.690898      8.629777
  H      -8.256744     -1.548961      7.154290
  H      -7.080849     -2.773818      7.725463
  H     -10.980713     -1.672969      4.322731
  H      -8.823827     -2.818240      0.380024
  H      -6.413484     -3.393344     -0.127563
  H      -4.767320     -3.452639      1.742400
  N      -5.399236      0.896498      3.791285
  N      -6.108064      0.460197      3.000037
97
Coordinates from ORCA-job orca E -6531.963933872314
  N      -3.596820      3.295578      4.406680
  Mo     -4.196509      1.564638      5.182418
  N      -5.396553      1.469785      6.767485
  C      -4.863423      1.863693      8.066335
  C      -3.664016      2.777526      7.868491
  N      -2.808069      2.254270      6.773138
  C      -1.951184      3.317113      6.188490
  C      -2.778726      4.172233      5.240143
  C      -2.021120      1.055193      7.166458
  C      -1.675676      0.238831      5.927188
  N      -2.863568      0.108471      5.082934
  H      -2.089980      4.772083      4.615098
  H      -3.390950      4.901740      5.806839
  H      -1.158149      2.817027      5.616386
  H      -1.478613      3.916345      6.987489
  H      -1.316240     -0.755071      6.255288
  H      -0.829354      0.704179      5.379510
  H      -2.660514      0.451574      7.825048
  H      -1.117265      1.347365      7.730800
  H      -5.628279      2.397547      8.664125
  H      -4.571596      0.978207      8.666693
  H      -4.009136      3.771864      7.552877
  H      -3.082359      2.893770      8.800874
  C      -3.968413      3.880367      3.125432
  C      -4.984821      5.030467      3.251665
  C      -6.330335      4.565480      3.765923
  O      -6.933008      3.795149      2.691813
  C      -7.956018      2.996486      2.986002
  N      -8.434750      2.922905      4.215264
  C      -9.468277      2.062364      4.417794
  N     -10.074102      1.294072      3.536372
  C      -9.587415      1.368802      2.255544
  C     -10.147550      0.575019      1.228307
  C      -9.610124      0.659852     -0.039377
  C      -8.529382      1.539575     -0.277195
  N      -7.983956      2.308760      0.656030
  C      -8.503147      2.219010      1.903717
  C      -2.740484     -0.897441      4.033032
  C      -2.195979     -0.309306      2.722862
  C      -2.052457     -1.367217      1.640273
  O      -1.896716     -0.764486      0.321363
  C      -3.012059     -0.350442     -0.285337
  N      -4.195548     -0.543297      0.267126
  C      -5.285037     -0.092228     -0.404899
  N      -5.317031      0.518048     -1.573523
  C      -4.096640      0.721426     -2.162678
  C      -4.011348      1.370678     -3.416941
  C      -2.768837      1.566697     -3.981024
  C      -1.619302      1.114715     -3.292405
  N      -1.652626      0.501727     -2.117059
  C      -2.873053      0.307348     -1.559993
  C      -6.550626      0.583625      6.863911
  C      -6.249500     -0.769962      7.536845
  C      -7.215142     -1.860947      7.115540
  O      -6.876897     -2.252655      5.753914
  C      -7.819435     -2.246301      4.809433
  N      -9.072228     -1.933850      5.082589
  C      -9.956452     -1.950531      4.051491
  N      -9.722504     -2.247087      2.789426
  C      -8.422767     -2.558581      2.489490
  C      -8.049770     -2.857390      1.157813
  C      -6.734838     -3.171967      0.892285
  C      -5.803256     -3.196120      1.955695
  N      -6.107340     -2.916474      3.214203
  C      -7.397018     -2.591488      3.475442
  H      -3.063855      4.262083      2.612062
  H      -4.395464      3.094964      2.485753
  H      -4.599038      5.801939      3.936957
  H      -5.114157      5.512951      2.269720
  H      -7.000377      5.403306      4.010889
  H      -6.228923      3.925292      4.654671
  H      -9.832931      2.011763      5.449056
  H     -10.966984     -0.100572      1.472215
  H     -10.003306      0.055697     -0.858641
  H      -8.082835      1.601004     -1.274262
  H      -2.088314     -1.722903      4.380028
  H      -3.732053     -1.334726      3.836540
  H      -1.230305      0.191337      2.893903
  H      -2.910203      0.454986      2.382320
  H      -2.928683     -2.029219      1.623859
  H      -1.141008     -1.965651      1.763651
  H      -6.240235     -0.254797      0.101768
  H      -4.932641      1.699760     -3.900147
  H      -2.659387      2.064093     -4.945940
  H      -0.628495      1.266323     -3.731799
  H      -6.926727      0.407975      5.847232
  H      -7.367990      1.090598      7.416203
  H      -5.225947     -1.082658      7.269598
  H      -6.287758     -0.685607      8.634276
  H      -8.263386     -1.537436      7.151278
  H      -7.094726     -2.766474      7.727460
  H     -10.982142     -1.678490      4.314855
  H      -8.813259     -2.825183      0.379079
  H      -6.401330     -3.399026     -0.121318
  H      -4.760082     -3.454685      1.753064
  N      -5.399907      0.895588      3.792822
  N      -6.107887      0.458385      3.001313
97
Coordinates from ORCA-job orca E -6531.963936066547
  N      -3.595553      3.297619      4.408546
  Mo     -4.195167      1.566322      5.183627
  N      -5.394339      1.471513      6.769283
  C      -4.860232      1.864323      8.068036
  C      -3.660356      2.777522      7.870031
  N      -2.805438      2.254387      6.773845
  C      -1.948372      3.317005      6.189047
  C      -2.776066      4.173178      5.241801
  C      -2.018876      1.054732      7.166129
  C      -1.674556      0.238769      5.926298
  N      -2.862900      0.109548      5.082514
  H      -2.087338      4.772686      4.616396
  H      -3.387111      4.902972      5.809416
  H      -1.156071      2.816689      5.616142
  H      -1.474804      3.915576      6.987952
  H      -1.315676     -0.755533      6.253806
  H      -0.828120      0.703761      5.378480
  H      -2.658192      0.451161      7.824834
  H      -1.114540      1.346169      7.730084
  H      -5.624389      2.398449      8.666485
  H      -4.568797      0.978263      8.667764
  H      -4.005081      3.772269      7.555269
  H      -3.078023      2.892808      8.802113
  C      -3.969714      3.884366      3.128954
  C      -4.988070      5.032353      3.258675
  C      -6.332770      4.563665      3.771724
  O      -6.934214      3.795208      2.695554
  C      -7.956238      2.994468      2.987521
  N      -8.435658      2.917829      4.216315
  C      -9.467777      2.055104      4.416627
  N     -10.071477      1.287111      3.533494
  C      -9.584032      1.364950      2.253136
  C     -10.141767      0.571623      1.224235
  C      -9.603784      0.659810     -0.042985
  C      -8.524870      1.542344     -0.278652
  N      -7.981546      2.310990      0.656258
  C      -8.501256      2.217955      1.903482
  C      -2.740687     -0.896067      4.032158
  C      -2.197268     -0.307625      2.721682
  C      -2.052232     -1.365814      1.639573
  O      -1.896299     -0.763531      0.320474
  C      -3.011793     -0.351994     -0.287624
  N      -4.195453     -0.546658      0.263822
  C      -5.285098     -0.097867     -0.409446
  N      -5.317101      0.511481     -1.578558
  C      -4.096509      0.716810     -2.166618
  C      -4.011197      1.365441     -3.421194
  C      -2.768495      1.563527     -3.984134
  C      -1.618789      1.114192     -3.294067
  N      -1.652130      0.501858     -2.118385
  C      -2.872746      0.305439     -1.562451
  C      -6.550061      0.587661      6.865858
  C      -6.251549     -0.766885      7.538246
  C      -7.218718     -1.855625      7.114621
  O      -6.879557     -2.245660      5.752777
  C      -7.823093     -2.244364      4.809261
  N      -9.076874     -1.936848      5.083451
  C      -9.961912     -1.957112      4.053126
  N      -9.727940     -2.253156      2.790946
  C      -8.427386     -2.560367      2.490082
  C      -8.054488     -2.858637      1.158258
  C      -6.738768     -3.169167      0.891832
  C      -5.806307     -3.189928      1.954527
  N      -6.110211     -2.910360      3.213084
  C      -7.400688     -2.589258      3.475189
  H      -3.066450      4.268681      2.615258
  H      -4.396108      3.099488      2.488195
  H      -4.603490      5.802443      3.946188
  H      -5.118339      5.517572      2.278207
  H      -7.004183      5.399692      4.019068
  H      -6.230312      3.921185      4.658726
  H      -9.833292      2.002277      5.447470
  H     -10.959855     -0.106185      1.466590
  H      -9.995081      0.056179     -0.863535
  H      -8.078100      1.606620     -1.275432
  H      -2.088001     -1.721425      4.378430
  H      -3.732289     -1.333631      3.836487
  H      -1.232266      0.194406      2.892448
  H      -2.912554      0.455561      2.380902
  H      -2.927847     -2.028620      1.622892
  H      -1.140310     -1.963383      1.763730
  H      -6.240531     -0.262363      0.096143
  H      -4.932631      1.692450     -3.905539
  H      -2.659023      2.060544     -4.949240
  H      -0.627829      1.267460     -3.732545
  H      -6.926821      0.412947      5.849268
  H      -7.366212      1.096199      7.418501
  H      -5.228257     -1.080902      7.271684
  H      -6.290789     -0.683387      8.635694
  H      -8.266340     -1.529992      7.149474
  H      -7.101282     -2.762175      7.725637
  H     -10.988429     -1.689025      4.317340
  H      -8.818683     -2.829279      0.380076
  H      -6.405377     -3.395607     -0.121950
  H      -4.762470     -3.445357      1.751230
  N      -5.398967      0.898280      3.793880
  N      -6.105988      0.461275      3.001408
97
Coordinates from ORCA-job orca E -6531.963936305315
  N      -3.593863      3.298984      4.408481
  Mo     -4.193084      1.567505      5.183446
  N      -5.392172      1.473613      6.769131
  C      -4.857601      1.865644      8.067903
  C      -3.657252      2.778267      7.869891
  N      -2.802868      2.255031      6.773352
  C      -1.945724      3.317433      6.188212
  C      -2.773502      4.174034      5.241412
  C      -2.016492      1.055154      7.165355
  C      -1.672590      0.239171      5.925435
  N      -2.861024      0.110421      5.081767
  H      -2.084805      4.773257      4.615700
  H      -3.383790      4.904095      5.809522
  H      -1.153807      2.816869      5.614997
  H      -1.471635      3.915820      6.986941
  H      -1.314052     -0.755280      6.252863
  H      -0.825970      0.703883      5.377637
  H      -2.655844      0.451725      7.824160
  H      -1.111967      1.346331      7.729147
  H      -5.621342      2.400088      8.666608
  H      -4.566670      0.979203      8.667337
  H      -4.001576      3.773253      7.555447
  H      -3.074597      2.893027      8.801835
  C      -3.971044      3.887172      3.130449
  C      -4.991270      5.033063      3.263756
  C      -6.334647      4.560981      3.777158
  O      -6.936138      3.793963      2.699949
  C      -7.957041      2.991634      2.991488
  N      -8.435408      2.912770      4.220553
  C      -9.466324      2.048502      4.420504
  N     -10.069553      1.280707      3.536876
  C      -9.583275      1.360928      2.256225
  C     -10.140761      0.568105      1.226790
  C      -9.604157      0.658900     -0.040807
  C      -8.526803      1.543409     -0.276266
  N      -7.983656      2.311503      0.659192
  C      -8.502036      2.215979      1.906790
  C      -2.738950     -0.895108      4.031298
  C      -2.196201     -0.306425      2.720633
  C      -2.049097     -1.364949      1.639142
  O      -1.892552     -0.763009      0.319968
  C      -3.007902     -0.352722     -0.289219
  N      -4.191851     -0.548009      0.261404
  C      -5.281243     -0.100148     -0.412829
  N      -5.312790      0.509043     -1.582029
  C      -4.091909      0.714950     -2.169280
  C      -4.006085      1.363354     -3.423940
  C      -2.763092      1.562049     -3.986021
  C      -1.613616      1.113578     -3.295007
  N      -1.647439      0.501515     -2.119197
  C      -2.868345      0.304451     -1.564130
  C      -6.549884      0.592478      6.865653
  C      -6.254802     -0.763096      7.537673
  C      -7.223983     -1.849112      7.111701
  O      -6.884014     -2.237703      5.749656
  C      -7.828742     -2.242258      4.807327
  N      -9.083557     -1.940044      5.082679
  C      -9.969673     -1.965058      4.053400
  N      -9.735910     -2.261316      2.791231
  C      -8.434521     -2.563896      2.489306
  C      -8.062054     -2.862780      1.157499
  C      -6.745515     -3.168882      0.889994
  C      -5.811795     -3.184773      1.951663
  N      -6.115282     -2.904446      3.210159
  C      -7.406583     -2.587544      3.473289
  H      -3.069257      4.273888      2.615952
  H      -4.397084      3.102616      2.489058
  H      -4.607264      5.802260      3.952604
  H      -5.123488      5.520322      2.284546
  H      -7.007129      5.395333      4.027246
  H      -6.230257      3.916592      4.662582
  H      -9.831079      1.993941      5.451525
  H     -10.957571     -0.111282      1.469064
  H      -9.995313      0.055845     -0.861845
  H      -8.081105      1.609621     -1.273397
  H      -2.085826     -1.720234      4.377282
  H      -3.730456     -1.333065      3.836039
  H      -1.232077      0.197250      2.891487
  H      -2.912614      0.455447      2.379257
  H      -2.924033     -2.028623      1.621895
  H      -1.136677     -1.961538      1.764447
  H      -6.236938     -0.265064      0.092118
  H      -4.927361      1.689694     -3.909034
  H      -2.653218      2.058942     -4.951145
  H      -0.622433      1.267365     -3.732797
  H      -6.927107      0.418726      5.849060
  H      -7.364776      1.102950      7.418385
  H      -5.231850     -1.078959      7.271962
  H      -6.295111     -0.680317      8.635108
  H      -8.270844     -1.520838      7.145609
  H      -7.110036     -2.756717      7.721848
  H     -10.997039     -1.701078      4.318550
  H      -8.827298     -2.837607      0.380216
  H      -6.412457     -3.395578     -0.123837
  H      -4.767264     -3.436636      1.747541
  N      -5.396350      0.899250      3.793244
  N      -6.101589      0.461593      2.999584
97
Coordinates from ORCA-job orca E -6531.963936588038
  N      -3.593358      3.300096      4.410289
  Mo     -4.192165      1.568226      5.184692
  N      -5.390949      1.474038      6.770546
  C      -4.855896      1.865211      8.069393
  C      -3.655582      2.777904      7.871522
  N      -2.801527      2.255209      6.774444
  C      -1.944714      3.317981      6.189490
  C      -2.772898      4.174894      5.243323
  C      -2.014898      1.055257      7.165694
  C      -1.671398      0.239721      5.925363
  N      -2.860139      0.111127      5.082087
  H      -2.084453      4.774446      4.617642
  H      -3.383075      4.904666      5.811940
  H      -1.152912      2.817747      5.615823
  H      -1.470467      3.916101      6.988324
  H      -1.312617     -0.754790      6.252344
  H      -0.825016      0.704680      5.377394
  H      -2.653975      0.451537      7.824506
  H      -1.110194      1.346300      7.729265
  H      -5.619405      2.399317      8.668692
  H      -4.564826      0.978379      8.668192
  H      -4.000002      3.773050      7.557686
  H      -3.072630      2.892193      8.803335
  C      -3.971133      3.888716      3.132617
  C      -4.992448      5.033574      3.266542
  C      -6.335677      4.559805      3.778781
  O      -6.935725      3.793096      2.700519
  C      -7.957225      2.990937      2.990412
  N      -8.437515      2.912041      4.218733
  C      -9.468920      2.047965      4.417014
  N     -10.070917      1.280355      3.532398
  C      -9.582599      1.360546      2.252527
  C     -10.138556      0.567817      1.222180
  C      -9.599916      0.658548     -0.044564
  C      -8.522040      1.542910     -0.278276
  N      -7.980298      2.310914      0.658053
  C      -8.500687      2.215449      1.904828
  C      -2.738531     -0.894332      4.031491
  C      -2.196468     -0.305576      2.720586
  C      -2.049251     -1.364208      1.639206
  O      -1.893278     -0.762395      0.319906
  C      -3.008993     -0.353453     -0.289521
  N      -4.192831     -0.550293      0.260787
  C      -5.282641     -0.104003     -0.413826
  N      -5.314669      0.505139     -1.583036
  C      -4.093903      0.712559     -2.169999
  C      -4.008603      1.360939     -3.424703
  C      -2.765735      1.561099     -3.986541
  C      -1.615861      1.114110     -3.295232
  N      -1.649190      0.502130     -2.119366
  C      -2.869970      0.303651     -1.564533
  C      -6.548958      0.593303      6.866974
  C      -6.254042     -0.762907      7.537843
  C      -7.223664     -1.848309      7.111394
  O      -6.884062     -2.236213      5.749059
  C      -7.829244     -2.241316      4.807193
  N      -9.083947     -1.939049      5.082982
  C      -9.970474     -1.964283      4.054073
  N      -9.737221     -2.260763      2.791862
  C      -8.435958     -2.563495      2.489493
  C      -8.064046     -2.862727      1.157612
  C      -6.747620     -3.168968      0.889651
  C      -5.813459     -3.184576      1.950944
  N      -6.116456     -2.903990      3.209495
  C      -7.407628     -2.586953      3.473065
  H      -3.069685      4.276507      2.618356
  H      -4.396462      3.104169      2.490747
  H      -4.609496      5.802506      3.956259
  H      -5.124654      5.521582      2.287701
  H      -7.009106      5.393278      4.029226
  H      -6.231245      3.914708      4.663695
  H      -9.835342      1.993496      5.447442
  H     -10.955837     -0.111485      1.463167
  H      -9.989861      0.055572     -0.866233
  H      -8.074780      1.609092     -1.274715
  H      -2.085222     -1.719476      4.377084
  H      -3.730122     -1.332313      3.836645
  H      -1.232496      0.198507      2.891094
  H      -2.913311      0.455953      2.379391
  H      -2.923925     -2.028244      1.622293
  H      -1.136558     -1.960395      1.764392
  H      -6.238257     -0.270117      0.090879
  H      -4.930174      1.686089     -3.910036
  H      -2.656266      2.058004     -4.951704
  H      -0.624774      1.269064     -3.732826
  H      -6.926786      0.420484      5.850448
  H      -7.363331      1.103677      7.420541
  H      -5.231245     -1.078802      7.271598
  H      -6.294012     -0.680955      8.635353
  H      -8.270394     -1.519676      7.145703
  H      -7.109977     -2.756347      7.720958
  H     -10.997690     -1.700105      4.319564
  H      -8.829642     -2.837730      0.380649
  H      -6.414971     -3.396015     -0.124241
  H      -4.769022     -3.436504      1.746456
  N      -5.395754      0.900542      3.794473
  N      -6.100776      0.463232      3.000444
