97
Coordinates from ORCA-job orca E -6705.710182337692
  N      -2.407235      3.252236      5.889948
  Mo     -2.668902      1.418142      5.083082
  N      -3.173405      0.380114      6.685714
  C      -2.203678      0.069266      7.718746
  C      -1.207800      1.209383      7.898610
  N      -0.575864      1.580259      6.630962
  C      -0.103499      2.959137      6.639984
  C      -1.081936      3.809732      5.794561
  C       0.433527      0.630776      6.170825
  C       0.111598      0.365895      4.686990
  N      -1.290406      0.059210      4.667310
  H      -0.752128      3.789390      4.750520
  H      -1.044772      4.849726      6.135980
  H       0.895539      3.034935      6.208737
  H      -0.066114      3.348390      7.661829
  H       0.730635     -0.442413      4.282772
  H       0.305535      1.278952      4.107584
  H       0.338900     -0.309299      6.718853
  H       1.449428      1.013329      6.300299
  H      -2.691412     -0.105257      8.686227
  H      -1.678245     -0.862664      7.447490
  H      -1.768118      2.074647      8.262491
  H      -0.451552      0.931760      8.645317
  C      -3.304953      4.084298      6.648592
  C      -3.634949      5.439212      5.956933
  O      -4.789723      5.334207      5.124228
  C      -4.629962      5.179204      3.791816
  O      -3.544908      5.275441      3.231829
  C      -5.914825      4.919573      3.121740
  N      -6.746118      4.077165      3.739609
  C      -7.913478      3.859977      3.144330
  N      -8.360992      4.387261      2.037108
  C      -7.548486      5.265163      1.396037
  C      -7.992780      5.878189      0.213774
  C      -7.177156      6.767094     -0.439666
  C      -5.903615      7.069489      0.060764
  C      -5.444340      6.484750      1.214371
  C      -6.252990      5.568061      1.906666
  C      -1.613876     -1.326708      4.483880
  C      -1.982344     -1.608896      2.999854
  O      -2.344185     -0.409134      2.323098
  C      -3.367406      0.331533      2.853293
  O      -4.034545     -0.124666      3.816356
  C      -3.894557      1.297755      1.878319
  N      -5.168922      1.645341      2.101815
  C      -5.731815      2.522968      1.280895
  N      -5.182125      3.111950      0.259285
  C      -3.896412      2.778620     -0.019276
  C      -3.280093      3.396343     -1.121685
  C      -1.993305      3.071886     -1.461250
  C      -1.288406      2.122403     -0.712447
  C      -1.864738      1.509120      0.371903
  C      -3.184372      1.816991      0.759142
  C      -4.350632     -0.436160      6.837303
  C      -5.341897      0.064006      7.908976
  O      -5.828421      1.370047      7.624747
  C      -6.794506      1.491464      6.695105
  O      -7.208005      0.546123      6.031285
  C      -7.309861      2.865281      6.654123
  N      -6.467516      3.797966      7.097715
  C      -6.927713      5.044366      7.146095
  N      -8.110004      5.471964      6.802379
  C      -8.996043      4.549524      6.360035
  C     -10.293673      4.958907      6.005077
  C     -11.216894      4.030002      5.599554
  C     -10.880140      2.670563      5.536436
  C      -9.618057      2.242575      5.865689
  C      -8.643497      3.170177      6.275391
  H      -2.864634      4.336156      7.626867
  H      -4.255548      3.570868      6.815626
  H      -2.800399      5.788813      5.339194
  H      -3.887667      6.194706      6.702575
  H      -8.562346      3.144863      3.636378
  H      -8.977015      5.628943     -0.148397
  H      -7.515724      7.241806     -1.347072
  H      -5.277017      7.770966     -0.467450
  H      -4.458779      6.706999      1.595215
  H      -2.480195     -1.577825      5.106879
  H      -0.774241     -1.976288      4.758780
  H      -2.809157     -2.324784      2.937922
  H      -1.126683     -1.976213      2.430646
  H      -6.758220      2.750527      1.492200
  H      -3.858395      4.115602     -1.679158
  H      -1.521473      3.542704     -2.309329
  H      -0.277058      1.871054     -0.990986
  H      -1.303252      0.777943      0.927582
  H      -4.891599     -0.465076      5.887238
  H      -4.084642     -1.467208      7.120839
  H      -6.184622     -0.633695      7.955925
  H      -4.872409      0.159278      8.889167
  H      -6.235085      5.785323      7.524262
  H     -10.530233      6.008349      6.075364
  H     -12.215015      4.340228      5.333581
  H     -11.622603      1.952216      5.225753
  H      -9.355350      1.197008      5.809384
  N      -2.466932      2.263566      3.138509
  N      -2.332285      2.827183      1.842126
97
Coordinates from ORCA-job orca E -6705.767407145055
  N      -2.404903      3.246594      5.881393
  Mo     -2.654650      1.409766      5.090203
  N      -3.146094      0.371607      6.699061
  C      -2.161228      0.070651      7.727534
  C      -1.173531      1.220071      7.897223
  N      -0.550649      1.593335      6.620390
  C      -0.090182      2.980716      6.615827
  C      -1.083109      3.815707      5.770741
  C       0.462713      0.647697      6.154440
  C       0.129334      0.375669      4.674457
  N      -1.270842      0.054430      4.666357
  H      -0.760196      3.791356      4.720492
  H      -1.054077      4.861434      6.104410
  H       0.907726      3.061587      6.175594
  H      -0.047204      3.376800      7.638072
  H       0.751746     -0.431509      4.266128
  H       0.312749      1.290119      4.088945
  H       0.379783     -0.293398      6.708379
  H       1.479421      1.040211      6.275686
  H      -2.641641     -0.105493      8.701496
  H      -1.627996     -0.860670      7.456299
  H      -1.738072      2.084779      8.262264
  H      -0.407508      0.951496      8.642098
  C      -3.322005      4.063643      6.643604
  C      -3.681890      5.416391      5.969181
  O      -4.840242      5.315900      5.133100
  C      -4.667716      5.185904      3.799163
  O      -3.584109      5.285763      3.244447
  C      -5.957950      4.943554      3.109815
  N      -6.805885      4.105472      3.707166
  C      -7.978249      3.901098      3.090028
  N      -8.407462      4.449816      1.975447
  C      -7.568279      5.324593      1.356598
  C      -7.982904      5.954873      0.166309
  C      -7.139447      6.836490     -0.469384
  C      -5.863935      7.116928      0.056805
  C      -5.433222      6.518448      1.218226
  C      -6.272017      5.606886      1.893088
  C      -1.594635     -1.338601      4.492658
  C      -1.977500     -1.640152      3.016529
  O      -2.354640     -0.452155      2.320975
  C      -3.377176      0.288101      2.855148
  O      -4.022752     -0.149906      3.845431
  C      -3.928064      1.239149      1.886708
  N      -5.196733      1.579022      2.115097
  C      -5.767157      2.466489      1.290522
  N      -5.212363      3.070249      0.263773
  C      -3.921269      2.744917     -0.013801
  C      -3.298927      3.374407     -1.110889
  C      -2.003166      3.054699     -1.456435
  C      -1.288285      2.090593     -0.720957
  C      -1.859788      1.459565      0.363815
  C      -3.197051      1.773818      0.770504
  C      -4.330270     -0.447801      6.842907
  C      -5.328748      0.035240      7.915050
  O      -5.825928      1.350836      7.657162
  C      -6.788828      1.489802      6.722268
  O      -7.189852      0.564366      6.028643
  C      -7.314599      2.875589      6.702628
  N      -6.491733      3.806381      7.181611
  C      -6.959088      5.060482      7.243049
  N      -8.143418      5.489937      6.878033
  C      -9.011103      4.561980      6.397330
  C     -10.307060      4.967705      6.013645
  C     -11.213381      4.036491      5.564131
  C     -10.861277      2.675576      5.482996
  C      -9.601381      2.250141      5.838792
  C      -8.643233      3.181141      6.296005
  H      -2.882958      4.319629      7.625397
  H      -4.263135      3.528202      6.813042
  H      -2.851873      5.788665      5.356123
  H      -3.947386      6.157241      6.730621
  H      -8.645940      3.186125      3.572655
  H      -8.969280      5.721483     -0.217725
  H      -7.456399      7.323499     -1.385377
  H      -5.213476      7.814385     -0.459831
  H      -4.446364      6.723385      1.617683
  H      -2.453510     -1.590002      5.126997
  H      -0.746802     -1.982660      4.767306
  H      -2.801794     -2.364381      2.974711
  H      -1.123263     -2.012494      2.443374
  H      -6.805088      2.692828      1.505912
  H      -3.883029      4.102885     -1.663786
  H      -1.532115      3.539556     -2.304990
  H      -0.272668      1.842370     -1.009197
  H      -1.295869      0.716713      0.908483
  H      -4.866677     -0.469188      5.888628
  H      -4.063835     -1.484156      7.117582
  H      -6.169002     -0.670431      7.946507
  H      -4.863327      0.116489      8.901868
  H      -6.271326      5.801513      7.649348
  H     -10.556057      6.019441      6.096774
  H     -12.211950      4.345950      5.275053
  H     -11.592289      1.953580      5.135513
  H      -9.327097      1.204117      5.767438
  N      -2.437671      2.275015      3.171523
  N      -2.318409      2.814519      1.939632
97
Coordinates from ORCA-job orca E -6705.821551522264
  N      -2.390439      3.243872      5.868045
  Mo     -2.643011      1.408578      5.089436
  N      -3.128791      0.371810      6.704371
  C      -2.132977      0.072656      7.727954
  C      -1.144988      1.222740      7.888176
  N      -0.528381      1.594436      6.603253
  C      -0.069034      2.985794      6.588939
  C      -1.068709      3.814596      5.745674
  C       0.482450      0.645723      6.132067
  C       0.137766      0.370197      4.656151
  N      -1.262723      0.046145      4.656905
  H      -0.751977      3.786037      4.690771
  H      -1.040337      4.864408      6.074058
  H       0.928031      3.065165      6.141190
  H      -0.018705      3.385701      7.611794
  H       0.757791     -0.439685      4.243845
  H       0.318103      1.284899      4.066511
  H       0.403516     -0.295531      6.690557
  H       1.501972      1.040100      6.246535
  H      -2.607512     -0.102171      8.707553
  H      -1.599458     -0.861039      7.455927
  H      -1.706876      2.090499      8.254823
  H      -0.371980      0.956559      8.630216
  C      -3.319323      4.051987      6.633889
  C      -3.698739      5.402557      5.974372
  O      -4.862669      5.305306      5.138745
  C      -4.684181      5.191082      3.804341
  O      -3.606439      5.292167      3.246667
  C      -5.983872      4.956166      3.109708
  N      -6.835050      4.121965      3.701829
  C      -8.017672      3.920769      3.078813
  N      -8.444248      4.479644      1.959241
  C      -7.592153      5.352154      1.347839
  C      -7.996582      5.990470      0.152761
  C      -7.141063      6.867856     -0.479168
  C      -5.860314      7.138337      0.055210
  C      -5.438938      6.534433      1.220420
  C      -6.291821      5.625362      1.891978
  C      -1.597306     -1.349972      4.489299
  C      -1.994434     -1.662118      3.020752
  O      -2.375340     -0.479192      2.313692
  C      -3.391412      0.266596      2.852794
  O      -4.023992     -0.153822      3.863264
  C      -3.951447      1.213983      1.895182
  N      -5.210587      1.560336      2.126243
  C      -5.774903      2.465711      1.299191
  N      -5.203626      3.077460      0.273507
  C      -3.910582      2.742258      0.003131
  C      -3.270253      3.379248     -1.083252
  C      -1.969753      3.050306     -1.427931
  C      -1.263934      2.063318     -0.702899
  C      -1.845979      1.420111      0.374819
  C      -3.194466      1.751333      0.789603
  C      -4.321956     -0.444450      6.845554
  C      -5.320168      0.033157      7.918509
  O      -5.822581      1.356868      7.675170
  C      -6.788764      1.496641      6.740071
  O      -7.186373      0.578077      6.041342
  C      -7.325908      2.891733      6.720986
  N      -6.516035      3.829616      7.202290
  C      -6.991965      5.090754      7.258741
  N      -8.183604      5.513271      6.883347
  C      -9.039061      4.569824      6.398538
  C     -10.339515      4.962745      6.001420
  C     -11.235472      4.019972      5.544842
  C     -10.868409      2.657264      5.468908
  C      -9.604697      2.243123      5.837122
  C      -8.656310      3.187363      6.303173
  H      -2.879566      4.309020      7.618081
  H      -4.254215      3.502373      6.805354
  H      -2.872587      5.789496      5.363323
  H      -3.971133      6.132890      6.747610
  H      -8.691713      3.205631      3.562387
  H      -8.986624      5.764515     -0.238602
  H      -7.451234      7.360128     -1.400003
  H      -5.199249      7.833604     -0.460013
  H      -4.449019      6.731431      1.624871
  H      -2.451710     -1.595633      5.132605
  H      -0.747461     -1.995854      4.762527
  H      -2.822062     -2.386288      2.994114
  H      -1.144623     -2.043614      2.443308
  H      -6.819083      2.702799      1.513191
  H      -3.847097      4.124109     -1.631934
  H      -1.488648      3.544600     -2.271239
  H      -0.246341      1.806809     -0.993209
  H      -1.292583      0.659666      0.911336
  H      -4.857177     -0.460306      5.889598
  H      -4.058487     -1.485107      7.115717
  H      -6.161660     -0.674274      7.943840
  H      -4.854138      0.106075      8.908237
  H      -6.305654      5.839158      7.667190
  H     -10.600184      6.016525      6.079785
  H     -12.238216      4.321359      5.245050
  H     -11.592245      1.924997      5.114571
  H      -9.319382      1.196710      5.769025
  N      -2.394959      2.302302      3.196736
  N      -2.286500      2.804670      2.053414
97
Coordinates from ORCA-job orca E -6705.861395161714
  N      -2.387371      3.240617      5.853807
  Mo     -2.634998      1.405117      5.088859
  N      -3.114724      0.368725      6.710159
  C      -2.110665      0.075104      7.729493
  C      -1.126614      1.229233      7.881287
  N      -0.514643      1.600590      6.590569
  C      -0.061704      2.997037      6.567040
  C      -1.068187      3.816814      5.722903
  C       0.497889      0.651721      6.117145
  C       0.147215      0.370386      4.644852
  N      -1.252273      0.039448      4.651295
  H      -0.754305      3.784604      4.665774
  H      -1.044986      4.870394      6.045185
  H       0.934796      3.077597      6.114842
  H      -0.008031      3.400716      7.589793
  H       0.768157     -0.440166      4.231149
  H       0.323368      1.284658      4.051057
  H       0.424255     -0.288673      6.680409
  H       1.517903      1.050931      6.227532
  H      -2.580201     -0.099068      8.713418
  H      -1.573913     -0.858965      7.458680
  H      -1.689056      2.098167      8.247338
  H      -0.347898      0.968893      8.621674
  C      -3.329931      4.037117      6.620232
  C      -3.726455      5.385043      5.973898
  O      -4.892550      5.290638      5.134799
  C      -4.705882      5.194085      3.800808
  O      -3.630910      5.297150      3.242407
  C      -6.012760      4.971060      3.098875
  N      -6.868478      4.140257      3.682607
  C      -8.056133      3.945251      3.052220
  N      -8.477229      4.515344      1.931687
  C      -7.613131      5.385730      1.330164
  C      -8.006289      6.032605      0.132639
  C      -7.139590      6.905295     -0.493311
  C      -5.856145      7.164445      0.049305
  C      -5.445462      6.554251      1.216435
  C      -6.311592      5.648433      1.882027
  C      -1.591940     -1.359340      4.491180
  C      -1.999889     -1.686365      3.030675
  O      -2.387673     -0.511893      2.310433
  C      -3.400473      0.238186      2.850647
  O      -4.020658     -0.163316      3.881847
  C      -3.968273      1.180884      1.899109
  N      -5.223661      1.532233      2.134827
  C      -5.782170      2.448539      1.309615
  N      -5.199788      3.067391      0.286834
  C      -3.906382      2.727779      0.020392
  C      -3.258082      3.375723     -1.057960
  C      -1.957825      3.044395     -1.405922
  C      -1.257890      2.039669     -0.693756
  C      -1.843190      1.384990      0.376524
  C      -3.193549      1.724764      0.803022
  C      -4.312142     -0.447092      6.848531
  C      -5.310838      0.021164      7.922567
  O      -5.819414      1.351204      7.696214
  C      -6.785215      1.495172      6.759343
  O      -7.176848      0.587698      6.046534
  C      -7.328998      2.897604      6.750371
  N      -6.531043      3.833809      7.248322
  C      -7.011308      5.098994      7.308113
  N      -8.202672      5.522284      6.919831
  C      -9.046476      4.574264      6.416243
  C     -10.344446      4.965170      6.001304
  C     -11.230586      4.021935      5.521894
  C     -10.855617      2.658840      5.439400
  C      -9.594432      2.246146      5.824229
  C      -8.656061      3.192048      6.315392
  H      -2.893240      4.295526      7.607393
  H      -4.257301      3.472199      6.791599
  H      -2.902828      5.787754      5.368456
  H      -4.008188      6.103543      6.757146
  H      -8.736569      3.230972      3.533714
  H      -8.998127      5.814864     -0.266107
  H      -7.441830      7.403115     -1.416970
  H      -5.185283      7.856867     -0.462551
  H      -4.454019      6.742222      1.626197
  H      -2.441376     -1.600836      5.142749
  H      -0.738642     -2.002862      4.765522
  H      -2.827422     -2.412981      3.019079
  H      -1.153025     -2.074873      2.451171
  H      -6.829713      2.692958      1.523316
  H      -3.832321      4.132606     -1.598935
  H      -1.472279      3.548451     -2.244413
  H      -0.239928      1.778601     -0.988649
  H      -1.295463      0.611200      0.902674
  H      -4.844788     -0.458590      5.890675
  H      -4.049576     -1.490918      7.113754
  H      -6.151560     -0.689127      7.940657
  H      -4.845669      0.085492      8.914882
  H      -6.328214      5.846821      7.729554
  H     -10.611138      6.019831      6.083978
  H     -12.231901      4.323248      5.207870
  H     -11.572118      1.925156      5.065695
  H      -9.303062      1.200067      5.750240
  N      -2.349609      2.333497      3.219488
  N      -2.250468      2.802786      2.162684
97
Coordinates from ORCA-job orca E -6705.888146624989
  N      -2.372591      3.247018      5.857636
  Mo     -2.622497      1.414858      5.097593
  N      -3.105231      0.375902      6.720015
  C      -2.097070      0.080298      7.734327
  C      -1.111546      1.232744      7.883144
  N      -0.499979      1.604716      6.590347
  C      -0.047424      3.003797      6.564017
  C      -1.054497      3.823959      5.721498
  C       0.509515      0.652445      6.111175
  C       0.154369      0.372688      4.639764
  N      -1.245177      0.041728      4.649574
  H      -0.741939      3.792262      4.663550
  H      -1.032432      4.879147      6.042392
  H       0.949514      3.081775      6.110384
  H       0.009753      3.405586      7.588158
  H       0.772540     -0.439761      4.222890
  H       0.332282      1.286913      4.045258
  H       0.435250     -0.288213      6.675248
  H       1.531138      1.050635      6.221296
  H      -2.563407     -0.093654      8.721001
  H      -1.561770     -0.855777      7.463464
  H      -1.669859      2.104796      8.249779
  H      -0.330409      0.972431      8.622261
  C      -3.322927      4.030674      6.629293
  C      -3.728598      5.380647      6.003379
  O      -4.896292      5.291498      5.162027
  C      -4.702014      5.213328      3.829132
  O      -3.626145      5.314869      3.271419
  C      -6.013142      5.001453      3.120690
  N      -6.873529      4.176695      3.701185
  C      -8.060258      3.982763      3.064665
  N      -8.474636      4.553882      1.942316
  C      -7.601920      5.418410      1.343795
  C      -7.985004      6.061691      0.140073
  C      -7.109988      6.924804     -0.487042
  C      -5.826512      7.179149      0.060395
  C      -5.425612      6.574216      1.233566
  C      -6.301849      5.677473      1.900327
  C      -1.595652     -1.356175      4.494476
  C      -2.018015     -1.696726      3.042312
  O      -2.410284     -0.532273      2.306077
  C      -3.414926      0.229290      2.845731
  O      -4.018953     -0.140986      3.904575
  C      -3.987304      1.165579      1.885465
  N      -5.240537      1.531858      2.132270
  C      -5.795060      2.449131      1.308480
  N      -5.213665      3.061703      0.279987
  C      -3.924391      2.712494      0.005732
  C      -3.282493      3.358150     -1.079588
  C      -1.990871      3.017876     -1.443092
  C      -1.294611      2.003172     -0.742059
  C      -1.872371      1.353737      0.334268
  C      -3.208230      1.709736      0.783793
  C      -4.307225     -0.435599      6.857581
  C      -5.303382      0.025218      7.934140
  O      -5.819941      1.357529      7.719352
  C      -6.789605      1.489869      6.783962
  O      -7.175969      0.578867      6.072886
  C      -7.343672      2.893850      6.765180
  N      -6.557873      3.840899      7.259761
  C      -7.046083      5.105190      7.297837
  N      -8.236348      5.517247      6.893438
  C      -9.067991      4.555495      6.392644
  C     -10.363164      4.934094      5.956545
  C     -11.237945      3.981263      5.474424
  C     -10.853328      2.619479      5.409651
  C      -9.594397      2.218253      5.815067
  C      -8.668288      3.174867      6.311168
  H      -2.888506      4.281681      7.620511
  H      -4.244215      3.454101      6.799081
  H      -2.906704      5.799466      5.405900
  H      -4.016840      6.083965      6.798933
  H      -8.745634      3.273450      3.547834
  H      -8.976927      5.846773     -0.263433
  H      -7.404848      7.418720     -1.416660
  H      -5.148089      7.864420     -0.453761
  H      -4.433850      6.758099      1.646285
  H      -2.439246     -1.590845      5.155877
  H      -0.741542     -2.000474      4.768569
  H      -2.847065     -2.422724      3.048409
  H      -1.177131     -2.096192      2.460220
  H      -6.840526      2.706493      1.529349
  H      -3.858162      4.120950     -1.613219
  H      -1.510093      3.519551     -2.287432
  H      -0.282324      1.730144     -1.050436
  H      -1.326590      0.572093      0.852752
  H      -4.839126     -0.444667      5.899330
  H      -4.045584     -1.481924      7.118481
  H      -6.142905     -0.687394      7.950010
  H      -4.837020      0.083785      8.927134
  H      -6.368170      5.862516      7.713034
  H     -10.636878      5.989339      6.024321
  H     -12.237510      4.274521      5.143261
  H     -11.560792      1.877222      5.032017
  H      -9.295177      1.172869      5.753413
  N      -2.285914      2.385262      3.259589
  N      -2.191883      2.848928      2.224251
97
Coordinates from ORCA-job orca E -6705.907371168471
  N      -2.375156      3.249707      5.857758
  Mo     -2.610086      1.420311      5.099717
  N      -3.103585      0.376289      6.719728
  C      -2.095636      0.082378      7.732688
  C      -1.115221      1.237403      7.884928
  N      -0.498408      1.614900      6.595336
  C      -0.054989      3.019221      6.571935
  C      -1.061615      3.836315      5.726775
  C       0.515562      0.665994      6.114245
  C       0.167229      0.387602      4.640914
  N      -1.229815      0.048404      4.645645
  H      -0.742875      3.809809      4.671304
  H      -1.049756      4.891921      6.048419
  H       0.944655      3.100956      6.124421
  H      -0.003323      3.416124      7.598393
  H       0.789762     -0.422209      4.224279
  H       0.345368      1.302600      4.047752
  H       0.442194     -0.275462      6.677184
  H       1.534989      1.068621      6.231641
  H      -2.562235     -0.093601      8.719414
  H      -1.556937     -0.853008      7.464610
  H      -1.675466      2.109227      8.249372
  H      -0.335085      0.980986      8.626783
  C      -3.342473      4.011542      6.629779
  C      -3.758598      5.362500      6.022018
  O      -4.920870      5.271517      5.169543
  C      -4.715302      5.214288      3.838405
  O      -3.636495      5.320001      3.286281
  C      -6.027336      5.015796      3.119085
  N      -6.895122      4.196517      3.693243
  C      -8.077976      4.005945      3.048346
  N      -8.482004      4.579476      1.925365
  C      -7.599533      5.437456      1.331870
  C      -7.969998      6.077078      0.122238
  C      -7.085315      6.929335     -0.504343
  C      -5.803611      7.177423      0.049735
  C      -5.415120      6.577691      1.229225
  C      -6.302447      5.691395      1.895221
  C      -1.582148     -1.349048      4.494341
  C      -2.010637     -1.702146      3.048486
  O      -2.410560     -0.548870      2.296037
  C      -3.411036      0.220297      2.828910
  O      -3.998131     -0.116672      3.913666
  C      -3.983960      1.150155      1.858700
  N      -5.236847      1.529867      2.117229
  C      -5.789967      2.443639      1.295128
  N      -5.215543      3.050538      0.260646
  C      -3.929882      2.692906     -0.021384
  C      -3.295341      3.334725     -1.114203
  C      -2.012164      2.985421     -1.490597
  C      -1.321824      1.965202     -0.795713
  C      -1.895451      1.325042      0.287857
  C      -3.211337      1.694347      0.751123
  C      -4.305986     -0.435123      6.853968
  C      -5.297758      0.010538      7.937563
  O      -5.822966      1.345979      7.747937
  C      -6.795931      1.483580      6.816896
  O      -7.177961      0.582893      6.090204
  C      -7.353925      2.888586      6.816639
  N      -6.577321      3.829412      7.335771
  C      -7.066356      5.092743      7.378613
  N      -8.249107      5.509890      6.961041
  C      -9.071231      4.553334      6.434271
  C     -10.356543      4.939424      5.977241
  C     -11.221911      3.995891      5.461945
  C     -10.836167      2.635826      5.383422
  C      -9.586162      2.227567      5.808758
  C      -8.670793      3.174831      6.341068
  H      -2.919354      4.254022      7.628597
  H      -4.255106      3.418234      6.790760
  H      -2.936785      5.803515      5.440619
  H      -4.063300      6.047283      6.827166
  H      -8.769156      3.301668      3.529867
  H      -8.960421      5.865866     -0.287146
  H      -7.370309      7.418894     -1.439408
  H      -5.116895      7.854020     -0.465088
  H      -4.424329      6.756315      1.646264
  H      -2.420570     -1.582154      5.162585
  H      -0.725465     -1.989806      4.770891
  H      -2.836691     -2.431553      3.067364
  H      -1.171769     -2.107420      2.467224
  H      -6.831651      2.710020      1.522889
  H      -3.871512      4.101011     -1.641887
  H      -1.535103      3.481929     -2.340199
  H      -0.315444      1.680039     -1.113298
  H      -1.352301      0.538944      0.803960
  H      -4.836499     -0.440723      5.895314
  H      -4.043226     -1.483803      7.106816
  H      -6.134726     -0.704998      7.949370
  H      -4.828051      0.056940      8.929857
  H      -6.393463      5.844994      7.809898
  H     -10.630058      5.994196      6.054285
  H     -12.213653      4.295923      5.113558
  H     -11.535203      1.900249      4.977751
  H      -9.285666      1.183585      5.734819
  N      -2.216920      2.429959      3.294838
  N      -2.120518      2.900680      2.263191
97
Coordinates from ORCA-job orca E -6705.921199061507
  N      -2.352743      3.253741      5.855863
  Mo     -2.589809      1.427208      5.103955
  N      -3.097731      0.389114      6.727092
  C      -2.086627      0.093853      7.734362
  C      -1.100028      1.242462      7.879480
  N      -0.482003      1.615211      6.588495
  C      -0.036441      3.020624      6.564246
  C      -1.040867      3.842063      5.723043
  C       0.525580      0.660776      6.101773
  C       0.174393      0.381800      4.629216
  N      -1.222465      0.045166      4.637455
  H      -0.722215      3.819810      4.668766
  H      -1.030089      4.897215      6.046321
  H       0.964267      3.098040      6.118294
  H       0.018075      3.412089      7.592456
  H       0.793040     -0.431177      4.212674
  H       0.356466      1.293870      4.033459
  H       0.448548     -0.279033      6.666602
  H       1.546175      1.060021      6.220188
  H      -2.548449     -0.075773      8.724632
  H      -1.554145     -0.846440      7.470416
  H      -1.652298      2.120312      8.241265
  H      -0.319308      0.986253      8.620765
  C      -3.323171      4.000645      6.637985
  C      -3.743392      5.357858      6.055483
  O      -4.908815      5.274277      5.204616
  C      -4.706038      5.238188      3.873777
  O      -3.628359      5.340272      3.318880
  C      -6.025412      5.062727      3.156760
  N      -6.902328      4.257770      3.735569
  C      -8.088135      4.078643      3.093292
  N      -8.486376      4.653819      1.970627
  C      -7.592787      5.495832      1.371048
  C      -7.955987      6.130207      0.156537
  C      -7.060050      6.961997     -0.480178
  C      -5.773707      7.195126      0.068796
  C      -5.392423      6.601613      1.253460
  C      -6.291963      5.735913      1.929482
  C      -1.588795     -1.348991      4.498478
  C      -2.037697     -1.712694      3.063142
  O      -2.441044     -0.567861      2.296619
  C      -3.424195      0.221093      2.825957
  O      -3.985142     -0.070539      3.941432
  C      -3.992086      1.151705      1.854257
  N      -5.236320      1.562208      2.137684
  C      -5.784898      2.479527      1.322384
  N      -5.220927      3.075023      0.275720
  C      -3.946299      2.690992     -0.025697
  C      -3.317844      3.320156     -1.129704
  C      -2.049890      2.943112     -1.527940
  C      -1.374726      1.908918     -0.842969
  C      -1.947339      1.285757      0.252086
  C      -3.235159      1.684096      0.733654
  C      -4.303823     -0.414342      6.873201
  C      -5.283806      0.035307      7.962296
  O      -5.816889      1.369170      7.769249
  C      -6.800675      1.477669      6.845487
  O      -7.182032      0.556499      6.144637
  C      -7.372404      2.877817      6.811983
  N      -6.607642      3.842139      7.306424
  C      -7.109106      5.101117      7.302576
  N      -8.292294      5.493685      6.865162
  C      -9.101594      4.512684      6.363351
  C     -10.384932      4.874051      5.882314
  C     -11.237139      3.909339      5.385178
  C     -10.838331      2.551964      5.349514
  C      -9.589366      2.167423      5.799330
  C      -8.688280      3.136741      6.315502
  H      -2.899678      4.227544      7.640591
  H      -4.230072      3.399009      6.798513
  H      -2.924558      5.815610      5.483145
  H      -4.050602      6.025068      6.873370
  H      -8.786215      3.386995      3.580760
  H      -8.949749      5.929362     -0.249186
  H      -7.338955      7.445841     -1.419667
  H      -5.077824      7.855009     -0.454714
  H      -4.397914      6.768030      1.665805
  H      -2.418263     -1.571624      5.181272
  H      -0.733407     -1.993344      4.771951
  H      -2.866758     -2.437715      3.101578
  H      -1.209508     -2.132028      2.476801
  H      -6.816846      2.767068      1.566334
  H      -3.886356      4.098395     -1.646814
  H      -1.575337      3.427905     -2.385254
  H      -0.380838      1.598432     -1.175317
  H      -1.413502      0.489432      0.762955
  H      -4.839504     -0.427412      5.917735
  H      -4.041848     -1.462909      7.129445
  H      -6.120179     -0.680243      7.987906
  H      -4.805581      0.086547      8.950252
  H      -6.445169      5.873542      7.709873
  H     -10.667021      5.928233      5.924821
  H     -12.226744      4.191061      5.017065
  H     -11.525547      1.799064      4.956348
  H      -9.278783      1.125036      5.756529
  N      -2.144675      2.459273      3.321354
  N      -2.041992      2.934014      2.303968
97
Coordinates from ORCA-job orca E -6705.931370481039
  N      -2.381529      3.252911      5.844585
  Mo     -2.578167      1.429445      5.082001
  N      -3.117578      0.382480      6.691355
  C      -2.116625      0.089162      7.707307
  C      -1.142395      1.244538      7.871375
  N      -0.506916      1.631733      6.593440
  C      -0.078659      3.044388      6.587816
  C      -1.077660      3.863697      5.739879
  C       0.516550      0.690172      6.113804
  C       0.194173      0.414329      4.634274
  N      -1.197705      0.061703      4.619171
  H      -0.739687      3.859831      4.693086
  H      -1.089039      4.914993      6.074212
  H       0.929611      3.135433      6.162765
  H      -0.045499      3.422619      7.621359
  H       0.828393     -0.390525      4.225958
  H       0.377725      1.328834      4.044106
  H       0.438614     -0.252472      6.672890
  H       1.529929      1.099153      6.254504
  H      -2.587226     -0.087362      8.692081
  H      -1.574763     -0.847058      7.448885
  H      -1.705862      2.116764      8.228239
  H      -0.370672      0.993819      8.623300
  C      -3.376873      3.967413      6.624382
  C      -3.809489      5.326248      6.059836
  O      -4.959128      5.230650      5.189288
  C      -4.739678      5.217153      3.861401
  O      -3.655568      5.337475      3.321418
  C      -6.049211      5.032820      3.128667
  N      -6.926040      4.222910      3.701122
  C      -8.099186      4.026463      3.045079
  N      -8.487389      4.589387      1.915061
  C      -7.594937      5.435191      1.320467
  C      -7.948278      6.052727      0.095349
  C      -7.052304      6.884886     -0.539192
  C      -5.776369      7.135479      0.023158
  C      -5.405339      6.559243      1.218941
  C      -6.305020      5.693849      1.892879
  C      -1.553651     -1.333857      4.481277
  C      -1.993622     -1.706628      3.046722
  O      -2.403816     -0.572372      2.266698
  C      -3.389168      0.221503      2.776309
  O      -3.936594     -0.034850      3.910426
  C      -3.946689      1.145262      1.794491
  N      -5.192658      1.567906      2.078288
  C      -5.735515      2.478250      1.257710
  N      -5.172411      3.069643      0.210054
  C      -3.897051      2.680113     -0.085480
  C      -3.262681      3.303716     -1.188167
  C      -1.996219      2.918414     -1.581781
  C      -1.333323      1.883361     -0.891894
  C      -1.917138      1.269926      0.203549
  C      -3.194127      1.676705      0.675606
  C      -4.320867     -0.424542      6.824397
  C      -5.294063      0.001656      7.927378
  O      -5.832227      1.340308      7.780254
  C      -6.826593      1.486253      6.873225
  O      -7.218776      0.596508      6.137596
  C      -7.390936      2.886848      6.911443
  N      -6.620926      3.815960      7.462578
  C      -7.110329      5.076458      7.519462
  N      -8.285352      5.502644      7.097591
  C      -9.100002      4.559108      6.537794
  C     -10.373241      4.961808      6.065710
  C     -11.229645      4.037995      5.504222
  C     -10.843544      2.682390      5.393289
  C      -9.604175      2.259004      5.833423
  C      -8.699881      3.184865      6.416593
  H      -2.973859      4.180125      7.638485
  H      -4.273462      3.346238      6.764891
  H      -2.990739      5.812382      5.511868
  H      -4.144731      5.971192      6.883474
  H      -8.794115      3.329839      3.527355
  H      -8.933703      5.837473     -0.320576
  H      -7.322704      7.354412     -1.487203
  H      -5.080213      7.794443     -0.499124
  H      -4.418121      6.738429      1.641183
  H      -2.381706     -1.561816      5.164047
  H      -0.695228     -1.971012      4.761501
  H      -2.815427     -2.439226      3.085607
  H      -1.160554     -2.124000      2.466826
  H      -6.766284      2.767035      1.494039
  H      -3.824310      4.083116     -1.708151
  H      -1.515443      3.397461     -2.437535
  H      -0.341352      1.563684     -1.218261
  H      -1.389221      0.474195      0.720675
  H      -4.854055     -0.428732      5.867647
  H      -4.057644     -1.476343      7.065534
  H      -6.128840     -0.714982      7.946767
  H      -4.807503      0.029387      8.911725
  H      -6.442549      5.819805      7.968752
  H     -10.643297      6.014305      6.164936
  H     -12.210510      4.351655      5.141690
  H     -11.532061      1.961791      4.948003
  H      -9.303833      1.218791      5.731115
  N      -2.069913      2.492991      3.329525
  N      -1.945322      2.983577      2.317868
97
Coordinates from ORCA-job orca E -6705.939368795141
  N      -2.356568      3.258540      5.850178
  Mo     -2.553738      1.432696      5.097992
  N      -3.097688      0.400071      6.714246
  C      -2.086736      0.110124      7.720772
  C      -1.105628      1.260895      7.865816
  N      -0.480229      1.639423      6.579389
  C      -0.050124      3.052919      6.570088
  C      -1.055765      3.875906      5.736306
  C       0.534974      0.693065      6.090145
  C       0.200398      0.409960      4.614419
  N      -1.191787      0.059652      4.614101
  H      -0.725980      3.880539      4.688147
  H      -1.067935      4.925087      6.075855
  H       0.955835      3.141826      6.139521
  H      -0.006931      3.425700      7.604947
  H       0.829814     -0.398735      4.206658
  H       0.381588      1.318975      4.016273
  H       0.458447     -0.246269      6.654518
  H       1.549977      1.099784      6.223005
  H      -2.544216     -0.057298      8.713092
  H      -1.552196     -0.830881      7.465255
  H      -1.660180      2.138708      8.222027
  H      -0.327646      1.013690      8.612099
  C      -3.342442      3.960256      6.651980
  C      -3.775531      5.327769      6.112646
  O      -4.933092      5.244909      5.252658
  C      -4.723498      5.245960      3.923172
  O      -3.638638      5.351496      3.380157
  C      -6.040063      5.109453      3.194919
  N      -6.943572      4.329920      3.769825
  C      -8.121180      4.171745      3.115095
  N      -8.491349      4.745976      1.985538
  C      -7.572184      5.559278      1.387502
  C      -7.905396      6.182578      0.160282
  C      -6.981768      6.979299     -0.479453
  C      -5.698116      7.187872      0.080360
  C      -5.346324      6.605491      1.278737
  C      -6.274233      5.775948      1.957910
  C      -1.558588     -1.334549      4.500454
  C      -2.035628     -1.721694      3.081923
  O      -2.460057     -0.598860      2.291811
  C      -3.421769      0.218610      2.802201
  O      -3.923437      0.014645      3.970500
  C      -3.985853      1.138353      1.824853
  N      -5.214780      1.595033      2.150584
  C      -5.767820      2.504089      1.339725
  N      -5.232631      3.077152      0.267375
  C      -3.973911      2.659747     -0.066472
  C      -3.361269      3.263137     -1.191419
  C      -2.115760      2.848369     -1.621867
  C      -1.454687      1.805793     -0.945199
  C      -2.019902      1.213732      0.172805
  C      -3.269460      1.648332      0.676575
  C      -4.301861     -0.400383      6.867041
  C      -5.266168      0.038555      7.970663
  O      -5.815958      1.368025      7.794283
  C      -6.817770      1.464952      6.888727
  O      -7.200758      0.535963      6.197338
  C      -7.400823      2.855588      6.859947
  N      -6.650039      3.824229      7.371577
  C      -7.158101      5.077618      7.351549
  N      -8.331779      5.463469      6.891105
  C      -9.125494      4.481000      6.370935
  C     -10.394971      4.841299      5.857946
  C     -11.229250      3.878389      5.330506
  C     -10.823257      2.525264      5.296762
  C      -9.586715      2.142573      5.779110
  C      -8.705203      3.108822      6.329254
  H      -2.927485      4.154877      7.664801
  H      -4.235734      3.337060      6.799587
  H      -2.961266      5.822804      5.566306
  H      -4.100867      5.960334      6.948415
  H      -8.838158      3.501075      3.599552
  H      -8.897432      5.998911     -0.253522
  H      -7.235992      7.452067     -1.429630
  H      -4.980029      7.818332     -0.446199
  H      -4.353144      6.751518      1.698632
  H      -2.368993     -1.551054      5.207871
  H      -0.698039     -1.974048      4.768064
  H      -2.858736     -2.450287      3.150049
  H      -1.219952     -2.152736      2.488058
  H      -6.784455      2.813741      1.606756
  H      -3.920928      4.051144     -1.698683
  H      -1.651582      3.312047     -2.494311
  H      -0.480480      1.462534     -1.298147
  H      -1.490045      0.413835      0.680878
  H      -4.841893     -0.420537      5.914131
  H      -4.036754     -1.449136      7.119724
  H      -6.096882     -0.681595      8.011593
  H      -4.773533      0.087979      8.950824
  H      -6.509321      5.854599      7.768458
  H     -10.679292      5.893400      5.897218
  H     -12.206631      4.159295      4.935018
  H     -11.493035      1.773269      4.876853
  H      -9.270961      1.103167      5.734645
  N      -2.023078      2.497037      3.344438
  N      -1.893620      2.991849      2.337520
97
Coordinates from ORCA-job orca E -6705.945719741027
  N      -2.375386      3.258307      5.835985
  Mo     -2.534086      1.433479      5.073646
  N      -3.117203      0.399598      6.673568
  C      -2.117732      0.105392      7.690374
  C      -1.142524      1.257664      7.853227
  N      -0.500599      1.647804      6.577834
  C      -0.080385      3.066209      6.590057
  C      -1.079513      3.893776      5.753806
  C       0.528143      0.710503      6.097841
  C       0.222144      0.430070      4.616040
  N      -1.167960      0.071844      4.590597
  H      -0.731835      3.921106      4.712588
  H      -1.109631      4.936612      6.110017
  H       0.932955      3.165924      6.179779
  H      -0.055675      3.423841      7.630714
  H       0.864162     -0.373800      4.218767
  H       0.408420      1.340374      4.022467
  H       0.446990     -0.231434      6.657102
  H       1.537808      1.122382      6.252354
  H      -2.584257     -0.066862      8.677609
  H      -1.579422     -0.834335      7.438704
  H      -1.704784      2.131646      8.205983
  H      -0.374031      1.011747      8.609521
  C      -3.377856      3.932735      6.641479
  C      -3.822885      5.303272      6.121312
  O      -4.967542      5.214725      5.246578
  C      -4.746431      5.235885      3.918769
  O      -3.656164      5.355262      3.388351
  C      -6.053716      5.086800      3.179950
  N      -6.958297      4.308419      3.756248
  C      -8.127588      4.133568      3.093396
  N      -8.490119      4.688928      1.952111
  C      -7.571400      5.500467      1.351791
  C      -7.897615      6.103337      0.112812
  C      -6.974044      6.897694     -0.529826
  C      -5.698012      7.124408      0.039100
  C      -5.352984      6.561790      1.248883
  C      -6.280571      5.735345      1.931894
  C      -1.530563     -1.323593      4.479946
  C      -2.006202     -1.714320      3.061982
  O      -2.432935     -0.598319      2.263135
  C      -3.390195      0.231366      2.756099
  O      -3.873242      0.064833      3.941825
  C      -3.940011      1.149844      1.776386
  N      -5.163570      1.630846      2.104637
  C      -5.706369      2.536433      1.285430
  N      -5.167969      3.097443      0.207639
  C      -3.913177      2.663061     -0.123120
  C      -3.289444      3.253285     -1.248150
  C      -2.048182      2.820064     -1.674177
  C      -1.402334      1.773595     -0.990973
  C      -1.980655      1.194243      0.127933
  C      -3.226095      1.644448      0.622430
  C      -4.324417     -0.397190      6.815143
  C      -5.277922      0.028557      7.932876
  O      -5.823813      1.363097      7.789978
  C      -6.843405      1.485155      6.906935
  O      -7.245833      0.571490      6.205620
  C      -7.426412      2.873732      6.931692
  N      -6.670864      3.821914      7.475415
  C      -7.176803      5.075226      7.504755
  N      -8.353816      5.479040      7.069600
  C      -9.152763      4.518769      6.517780
  C     -10.425130      4.901194      6.029039
  C     -11.263283      3.962175      5.465979
  C     -10.857401      2.612300      5.371287
  C      -9.618284      2.208830      5.829693
  C      -8.733153      3.149234      6.417011
  H      -2.976264      4.110681      7.662894
  H      -4.263816      3.295883      6.771363
  H      -3.009882      5.821359      5.595245
  H      -4.169943      5.915859      6.963255
  H      -8.842685      3.461866      3.577893
  H      -8.883929      5.905780     -0.307383
  H      -7.222400      7.354002     -1.489209
  H      -4.979660      7.752005     -0.489902
  H      -4.365163      6.721187      1.675569
  H      -2.339120     -1.541993      5.189149
  H      -0.669513     -1.961496      4.749116
  H      -2.826495     -2.445848      3.130825
  H      -1.189513     -2.146437      2.470626
  H      -6.720550      2.855327      1.545512
  H      -3.835757      4.046458     -1.760777
  H      -1.575924      3.274753     -2.546638
  H      -0.431715      1.416192     -1.338754
  H      -1.459255      0.392582      0.642142
  H      -4.866213     -0.406088      5.863130
  H      -4.062812     -1.450234      7.053577
  H      -6.111497     -0.688120      7.972969
  H      -4.774193      0.057327      8.908048
  H      -6.524081      5.836181      7.944052
  H     -10.707420      5.950821      6.113744
  H     -12.242076      4.260166      5.087784
  H     -11.528707      1.879287      4.922044
  H      -9.303611      1.172566      5.737723
  N      -1.948047      2.512145      3.335938
  N      -1.787614      3.017603      2.350486
97
Coordinates from ORCA-job orca E -6705.951117050045
  N      -2.380202      3.263232      5.838092
  Mo     -2.510074      1.432980      5.080568
  N      -3.103557      0.406987      6.676531
  C      -2.101413      0.116801      7.692917
  C      -1.130535      1.272347      7.849703
  N      -0.494714      1.664798      6.570732
  C      -0.082501      3.087224      6.588980
  C      -1.089805      3.914328      5.762995
  C       0.540582      0.733461      6.090276
  C       0.240148      0.446926      4.608708
  N      -1.149036      0.082595      4.580742
  H      -0.742815      3.958726      4.722510
  H      -1.130959      4.952266      6.131143
  H       0.930558      3.194473      6.180071
  H      -0.057262      3.436877      7.632233
  H       0.888020     -0.354813      4.216991
  H       0.422624      1.355105      4.011612
  H       0.463681     -0.207742      6.651388
  H       1.547428      1.150849      6.247386
  H      -2.562217     -0.055265      8.682728
  H      -1.561671     -0.822059      7.442177
  H      -1.695588      2.144232      8.202494
  H      -0.358912      1.033112      8.604741
  C      -3.381757      3.917808      6.660762
  C      -3.831665      5.295138      6.163836
  O      -4.972062      5.213235      5.285634
  C      -4.746436      5.249443      3.958026
  O      -3.650631      5.365126      3.436351
  C      -6.050324      5.130673      3.212882
  N      -6.978716      4.377778      3.787994
  C      -8.145558      4.226352      3.118928
  N      -8.486739      4.780912      1.970634
  C      -7.545761      5.566317      1.371020
  C      -7.849387      6.166574      0.125491
  C      -6.903437      6.934383     -0.516728
  C      -5.627232      7.136361      0.059460
  C      -5.303327      6.575042      1.275636
  C      -6.253734      5.775845      1.959059
  C      -1.509243     -1.315021      4.486878
  C      -2.012162     -1.716765      3.080089
  O      -2.457773     -0.613159      2.274383
  C      -3.401797      0.231513      2.763214
  O      -3.841676      0.107472      3.974010
  C      -3.960574      1.140980      1.786833
  N      -5.170377      1.645709      2.141923
  C      -5.725362      2.540723      1.321510
  N      -5.210652      3.082029      0.222487
  C      -3.967027      2.632515     -0.132362
  C      -3.361606      3.203981     -1.275850
  C      -2.133882      2.754430     -1.723764
  C      -1.482325      1.710864     -1.043065
  C      -2.043098      1.148917      0.093777
  C      -3.275436      1.613873      0.606867
  C      -4.308649     -0.391620      6.821275
  C      -5.259981      0.031644      7.941804
  O      -5.820083      1.358275      7.792010
  C      -6.850238      1.462486      6.917941
  O      -7.248402      0.536181      6.229953
  C      -7.441294      2.845285      6.928048
  N      -6.696588      3.799772      7.476553
  C      -7.205944      5.050934      7.487978
  N      -8.377130      5.447920      7.032696
  C      -9.165156      4.482926      6.475632
  C     -10.430203      4.859660      5.964735
  C     -11.255908      3.916003      5.391951
  C     -10.844259      2.567403      5.309771
  C      -9.612259      2.169310      5.790830
  C      -8.739761      3.114028      6.389492
  H      -2.977116      4.077609      7.683917
  H      -4.264530      3.275727      6.784608
  H      -3.020075      5.826589      5.649117
  H      -4.182738      5.892269      7.014976
  H      -8.879449      3.573955      3.601471
  H      -8.836767      5.988125     -0.299973
  H      -7.134318      7.388036     -1.481416
  H      -4.890750      7.742389     -0.469208
  H      -4.315211      6.714648      1.707795
  H      -2.302352     -1.531909      5.214082
  H      -0.642644     -1.950102      4.743106
  H      -2.827711     -2.451200      3.169892
  H      -1.205853     -2.152748      2.477667
  H      -6.731399      2.868962      1.598215
  H      -3.909500      3.996913     -1.786435
  H      -1.676864      3.196359     -2.610464
  H      -0.522603      1.341235     -1.406970
  H      -1.514748      0.350928      0.606425
  H      -4.852341     -0.405982      5.870386
  H      -4.042558     -1.443335      7.060242
  H      -6.085990     -0.692814      7.991701
  H      -4.751253      0.070451      8.913845
  H      -6.563595      5.817881      7.931082
  H     -10.715983      5.908794      6.039346
  H     -12.228493      4.209448      4.995449
  H     -11.504708      1.830640      4.851320
  H      -9.293315      1.133998      5.707631
  N      -1.909330      2.509875      3.336293
  N      -1.735689      3.027620      2.349271
97
Coordinates from ORCA-job orca E -6705.955453262236
  N      -2.392938      3.265020      5.832313
  Mo     -2.484900      1.427843      5.083532
  N      -3.092901      0.409265      6.673073
  C      -2.092294      0.121189      7.692943
  C      -1.127971      1.281184      7.848110
  N      -0.496868      1.677920      6.566415
  C      -0.093821      3.105070      6.591280
  C      -1.107222      3.930612      5.771231
  C       0.550341      0.754076      6.092663
  C       0.264073      0.460816      4.610598
  N      -1.124464      0.090420      4.569451
  H      -0.757367      3.992500      4.732539
  H      -1.160702      4.963339      6.152029
  H       0.919713      3.220322      6.185467
  H      -0.070493      3.448008      7.636887
  H       0.920265     -0.338386      4.227614
  H       0.445847      1.367603      4.011545
  H       0.476532     -0.186292      6.655951
  H       1.552961      1.178936      6.257276
  H      -2.551847     -0.052812      8.682995
  H      -1.549404     -0.815908      7.442761
  H      -1.698426      2.149548      8.200780
  H      -0.354249      1.048935      8.603200
  C      -3.399155      3.897568      6.667004
  C      -3.861325      5.277772      6.190732
  O      -4.995593      5.197852      5.305488
  C      -4.761880      5.250183      3.978935
  O      -3.661166      5.368421      3.467907
  C      -6.061315      5.154629      3.223916
  N      -7.011846      4.426273      3.796272
  C      -8.176492      4.296294      3.119714
  N      -8.496420      4.849098      1.963523
  C      -7.533873      5.609983      1.366867
  C      -7.815016      6.208816      0.115187
  C      -6.848646      6.953676     -0.523884
  C      -5.573415      7.133578      0.061797
  C      -5.270219      6.571994      1.283390
  C      -6.241839      5.796110      1.964454
  C      -1.482313     -1.309453      4.485544
  C      -2.008100     -1.717731      3.087578
  O      -2.470106     -0.624589      2.276544
  C      -3.403922      0.232167      2.760948
  O      -3.807170      0.142544      3.990288
  C      -3.967786      1.138127      1.791804
  N      -5.163559      1.666367      2.168222
  C      -5.726569      2.553135      1.344873
  N      -5.229744      3.075075      0.227407
  C      -3.996922      2.609276     -0.145627
  C      -3.404110      3.164363     -1.303610
  C      -2.187498      2.700056     -1.766881
  C      -1.532547      1.658978     -1.085506
  C      -2.081500      1.110767      0.064085
  C      -3.305709      1.586587      0.588365
  C      -4.299038     -0.388846      6.815020
  C      -5.246166      0.030182      7.940085
  O      -5.808238      1.355458      7.791858
  C      -6.848121      1.454634      6.928096
  O      -7.251083      0.523297      6.249984
  C      -7.446312      2.834427      6.941377
  N      -6.713888      3.788270      7.507401
  C      -7.230020      5.036821      7.523614
  N      -8.398871      5.431151      7.058822
  C      -9.174228      4.467150      6.483392
  C     -10.436110      4.841399      5.962156
  C     -11.248030      3.899145      5.367819
  C     -10.825296      2.554444      5.273527
  C      -9.596755      2.158656      5.765307
  C      -8.738455      3.101670      6.387348
  H      -2.995208      4.043018      7.692622
  H      -4.276552      3.246413      6.780804
  H      -3.052366      5.826466      5.689940
  H      -4.222332      5.857319      7.049796
  H      -8.928139      3.661947      3.599115
  H      -8.802600      6.048012     -0.317092
  H      -7.062646      7.405992     -1.493234
  H      -4.820183      7.721298     -0.464191
  H      -4.282973      6.694152      1.722847
  H      -2.262751     -1.527244      5.226486
  H      -0.610784     -1.942492      4.728711
  H      -2.818849     -2.455383      3.193941
  H      -1.209735     -2.155756      2.475966
  H      -6.725843      2.891772      1.633964
  H      -3.951584      3.957852     -1.814002
  H      -1.741058      3.131193     -2.664405
  H      -0.580747      1.279109     -1.459912
  H      -1.549229      0.315407      0.577158
  H      -4.844537     -0.398710      5.864979
  H      -4.032937     -1.442037      7.047424
  H      -6.070118     -0.696443      7.993284
  H      -4.733016      0.068519      8.909873
  H      -6.598392      5.803904      7.981677
  H     -10.729610      5.887851      6.045452
  H     -12.217607      4.190762      4.962352
  H     -11.473999      1.818881      4.796488
  H      -9.269429      1.126641      5.672918
  N      -1.867979      2.501224      3.332441
  N      -1.678012      3.026406      2.358481
97
Coordinates from ORCA-job orca E -6705.958961551964
  N      -2.394080      3.271351      5.823873
  Mo     -2.453575      1.428025      5.082681
  N      -3.085551      0.416646      6.661359
  C      -2.093555      0.123535      7.689784
  C      -1.130932      1.283141      7.848733
  N      -0.500526      1.681697      6.565425
  C      -0.097177      3.111149      6.598326
  C      -1.108747      3.942269      5.781876
  C       0.557057      0.759993      6.103812
  C       0.291937      0.463952      4.619608
  N      -1.097993      0.097043      4.554705
  H      -0.753552      4.021483      4.745891
  H      -1.168522      4.969150      6.177696
  H       0.918074      3.227720      6.196725
  H      -0.075196      3.447319      7.646303
  H       0.953169     -0.336293      4.247498
  H       0.482589      1.369612      4.021381
  H       0.478413     -0.179663      6.668129
  H       1.556694      1.187012      6.281645
  H      -2.558211     -0.052251      8.677155
  H      -1.550794     -0.813751      7.440170
  H      -1.703708      2.150271      8.201082
  H      -0.357714      1.053060      8.605042
  C      -3.402193      3.884678      6.671202
  C      -3.875655      5.269359      6.220313
  O      -5.004577      5.197542      5.328396
  C      -4.764312      5.272013      4.003360
  O      -3.660361      5.396008      3.500856
  C      -6.059448      5.176935      3.240972
  N      -7.021069      4.466710      3.818720
  C      -8.182368      4.334692      3.137253
  N      -8.489847      4.868672      1.967900
  C      -7.517068      5.612125      1.365927
  C      -7.785385      6.192396      0.102369
  C      -6.810216      6.921365     -0.541863
  C      -5.538017      7.103337      0.050208
  C      -5.246245      6.558322      1.282295
  C      -6.227307      5.799285      1.969772
  C      -1.462860     -1.302429      4.472473
  C      -2.009104     -1.709329      3.080116
  O      -2.478453     -0.622422      2.264474
  C      -3.400954      0.248306      2.743260
  O      -3.776628      0.186267      3.984775
  C      -3.960913      1.155633      1.779413
  N      -5.142253      1.710593      2.166540
  C      -5.704501      2.590459      1.334948
  N      -5.216113      3.089425      0.202348
  C      -3.993327      2.603742     -0.178782
  C      -3.404202      3.138926     -1.348201
  C      -2.196314      2.656655     -1.816940
  C      -1.544978      1.617346     -1.128592
  C      -2.090889      1.085647      0.030595
  C      -3.309455      1.576685      0.557447
  C      -4.296925     -0.377330      6.792396
  C      -5.243797      0.040020      7.918142
  O      -5.808866      1.363834      7.769514
  C      -6.866452      1.455435      6.926187
  O      -7.284346      0.516776      6.268073
  C      -7.471449      2.833953      6.947116
  N      -6.741259      3.787782      7.515743
  C      -7.263407      5.033976      7.545551
  N      -8.439286      5.424823      7.094291
  C      -9.212758      4.461011      6.516476
  C     -10.483346      4.831454      6.012629
  C     -11.293690      3.890029      5.415016
  C     -10.860405      2.549917      5.298536
  C      -9.624192      2.157608      5.773747
  C      -8.767625      3.099322      6.401207
  H      -2.998021      4.012870      7.699016
  H      -4.275745      3.226799      6.772494
  H      -3.069056      5.835795      5.735370
  H      -4.246724      5.827526      7.089520
  H      -8.942688      3.714244      3.621312
  H      -8.771298      6.030836     -0.334236
  H      -7.014964      7.359413     -1.520097
  H      -4.777032      7.678120     -0.479560
  H      -4.261314      6.681517      1.726861
  H      -2.234802     -1.519645      5.223083
  H      -0.591154     -1.939880      4.702088
  H      -2.819365     -2.445867      3.198440
  H      -1.218577     -2.152082      2.461438
  H      -6.697364      2.943976      1.629212
  H      -3.946638      3.932930     -1.863833
  H      -1.753302      3.074225     -2.722927
  H      -0.599261      1.224606     -1.506060
  H      -1.561338      0.291532      0.548902
  H      -4.839504     -0.378580      5.840534
  H      -4.035315     -1.433169      7.017833
  H      -6.065827     -0.688770      7.973717
  H      -4.728315      0.079527      8.886800
  H      -6.632237      5.801550      8.004425
  H     -10.783977      5.874845      6.111341
  H     -12.269696      4.178818      5.022287
  H     -11.507314      1.815222      4.817076
  H      -9.289757      1.129277      5.665662
  N      -1.814544      2.494470      3.327634
  N      -1.601873      3.030923      2.362269
97
Coordinates from ORCA-job orca E -6705.961783924682
  N      -2.429824      3.271630      5.818579
  Mo     -2.437543      1.417764      5.099533
  N      -3.062729      0.409755      6.677251
  C      -2.068900      0.128791      7.708144
  C      -1.124245      1.303395      7.858350
  N      -0.513207      1.706888      6.565067
  C      -0.127941      3.144129      6.595089
  C      -1.153846      3.962635      5.784483
  C       0.565215      0.800245      6.113438
  C       0.315973      0.492047      4.630487
  N      -1.070174      0.109511      4.551140
  H      -0.801656      4.057516      4.748856
  H      -1.230121      4.985038      6.189431
  H       0.883526      3.272749      6.187668
  H      -0.102603      3.479746      7.643101
  H       0.990309     -0.301540      4.267979
  H       0.499690      1.396925      4.028607
  H       0.498507     -0.136874      6.683494
  H       1.556337      1.244645      6.296150
  H      -2.529616     -0.052181      8.696245
  H      -1.514210     -0.801079      7.457949
  H      -1.708789      2.162060      8.212197
  H      -0.340801      1.090291      8.608656
  C      -3.444214      3.858657      6.675856
  C      -3.931714      5.243087      6.242187
  O      -5.049760      5.170430      5.336863
  C      -4.790802      5.261695      4.015778
  O      -3.679724      5.396234      3.532550
  C      -6.077178      5.204573      3.233300
  N      -7.068822      4.523113      3.795312
  C      -8.223906      4.427879      3.097773
  N      -8.498503      4.971875      1.924226
  C      -7.495176      5.687286      1.338655
  C      -7.728309      6.278323      0.072897
  C      -6.723810      6.980777     -0.555402
  C      -5.455534      7.124505      0.055376
  C      -5.196915      6.567224      1.289443
  C      -6.208938      5.834741      1.961267
  C      -1.424026     -1.294167      4.475051
  C      -1.994131     -1.710535      3.093519
  O      -2.492275     -0.638957      2.274107
  C      -3.414466      0.230786      2.753143
  O      -3.756983      0.188668      4.005183
  C      -3.993737      1.129639      1.797423
  N      -5.166821      1.687770      2.205684
  C      -5.754128      2.549286      1.372482
  N      -5.295164      3.033528      0.221244
  C      -4.076900      2.551114     -0.178954
  C      -3.514343      3.078626     -1.364795
  C      -2.311037      2.602140     -1.850857
  C      -1.637243      1.577249     -1.162468
  C      -2.158165      1.051275      0.010946
  C      -3.373733      1.533035      0.551811
  C      -4.268833     -0.394190      6.805033
  C      -5.215161      0.009441      7.935281
  O      -5.785656      1.331700      7.791765
  C      -6.845918      1.422990      6.952117
  O      -7.253690      0.490703      6.279830
  C      -7.452175      2.803095      6.978216
  N      -6.745227      3.742409      7.596195
  C      -7.269723      4.987623      7.639165
  N      -8.430035      5.388422      7.157234
  C      -9.179087      4.439352      6.526218
  C     -10.431922      4.821785      5.987244
  C     -11.216241      3.896995      5.332393
  C     -10.773839      2.561891      5.191234
  C      -9.555588      2.157846      5.701116
  C      -8.726395      3.081992      6.389214
  H      -3.042250      3.977074      7.705502
  H      -4.310380      3.189501      6.764849
  H      -3.127088      5.827691      5.775504
  H      -4.317799      5.782149      7.116666
  H      -9.009615      3.829266      3.568485
  H      -8.712152      6.146442     -0.378018
  H      -6.902102      7.426984     -1.535063
  H      -4.670593      7.678401     -0.461427
  H      -4.215574      6.660803      1.748485
  H      -2.178947     -1.520293      5.240796
  H      -0.541778     -1.923246      4.685292
  H      -2.792125     -2.456922      3.231365
  H      -1.209276     -2.147923      2.463848
  H      -6.744046      2.897638      1.681538
  H      -4.072506      3.863080     -1.878450
  H      -1.888267      3.014606     -2.768693
  H      -0.693962      1.190319     -1.551778
  H      -1.611778      0.268572      0.529089
  H      -4.813263     -0.388270      5.854129
  H      -4.000155     -1.450424      7.018695
  H      -6.032125     -0.724939      7.988315
  H      -4.698430      0.047968      8.903297
  H      -6.657343      5.743443      8.140438
  H     -10.738901      5.861279      6.105057
  H     -12.177880      4.195080      4.912259
  H     -11.399216      1.841025      4.662838
  H      -9.213706      1.134186      5.575002
  N      -1.811835      2.478467      3.330208
  N      -1.596031      3.023096      2.373699
97
Coordinates from ORCA-job orca E -6705.964239299268
  N      -2.419867      3.281349      5.807238
  Mo     -2.405296      1.420855      5.103934
  N      -3.051289      0.420349      6.673937
  C      -2.069253      0.134809      7.715970
  C      -1.123342      1.307754      7.866340
  N      -0.516407      1.705796      6.567131
  C      -0.121712      3.143496      6.597710
  C      -1.141723      3.970643      5.789569
  C       0.569886      0.795390      6.132673
  C       0.343949      0.483884      4.648189
  N      -1.043916      0.111706      4.540163
  H      -0.785868      4.079730      4.756376
  H      -1.218358      4.987945      6.207883
  H       0.890321      3.264996      6.189034
  H      -0.091585      3.476304      7.646577
  H       1.019387     -0.314966      4.299213
  H       0.544105      1.386045      4.046621
  H       0.493081     -0.139266      6.705777
  H       1.558555      1.239381      6.330092
  H      -2.538147     -0.044510      8.700436
  H      -1.515627     -0.796652      7.469158
  H      -1.706489      2.168155      8.218922
  H      -0.337749      1.096868      8.614826
  C      -3.432341      3.850904      6.679246
  C      -3.930664      5.238478      6.270005
  O      -5.045478      5.175661      5.359508
  C      -4.782118      5.289465      4.040687
  O      -3.669604      5.431679      3.563459
  C      -6.066278      5.228332      3.251938
  N      -7.066622      4.566164      3.821879
  C      -8.220818      4.469037      3.122400
  N      -8.486144      4.993110      1.937130
  C      -7.474104      5.689346      1.343275
  C      -7.698670      6.260910      0.066692
  C      -6.687726      6.946847     -0.569527
  C      -5.420619      7.092614      0.043859
  C      -5.169397      6.552695      1.287392
  C      -6.188576      5.837640      1.968170
  C      -1.412600     -1.288888      4.459549
  C      -2.000667     -1.698830      3.082462
  O      -2.500834     -0.630550      2.259092
  C      -3.413242      0.250065      2.735495
  O      -3.738085      0.224982      3.992485
  C      -3.987604      1.153636      1.783000
  N      -5.146599      1.734553      2.199113
  C      -5.734064      2.590521      1.359384
  N      -5.284684      3.051381      0.193853
  C      -4.075716      2.550597     -0.212932
  C      -3.518418      3.058344     -1.410201
  C      -2.321395      2.567439     -1.899292
  C      -1.648490      1.547550     -1.202138
  C      -2.165551      1.037794     -0.019209
  C      -3.376571      1.531840      0.522562
  C      -4.264021     -0.378465      6.786503
  C      -5.216185      0.026853      7.910458
  O      -5.788285      1.348063      7.755982
  C      -6.864726      1.426720      6.936201
  O      -7.295841      0.481155      6.298646
  C      -7.479012      2.806036      6.964922
  N      -6.771839      3.750177      7.574340
  C      -7.306601      4.991264      7.629179
  N      -8.480459      5.381211      7.170710
  C      -9.229551      4.426572      6.547962
  C     -10.498701      4.796555      6.037996
  C     -11.284076      3.866568      5.391828
  C     -10.825479      2.538920      5.227929
  C      -9.592204      2.146770      5.710152
  C      -8.763004      3.075482      6.392870
  H      -3.027178      3.954872      7.709340
  H      -4.294771      3.176019      6.758844
  H      -3.129338      5.839150      5.818156
  H      -4.325033      5.755759      7.154219
  H      -9.014064      3.886237      3.600857
  H      -8.682271      6.128355     -0.385469
  H      -6.860006      7.378549     -1.557142
  H      -4.629990      7.633552     -0.478745
  H      -4.189154      6.647947      1.748819
  H      -2.161010     -1.514132      5.232543
  H      -0.533139     -1.926703      4.655099
  H      -2.800929     -2.441118      3.229863
  H      -1.223417     -2.142713      2.447590
  H      -6.716227      2.955431      1.675561
  H      -4.074997      3.840413     -1.929784
  H      -1.902353      2.965808     -2.825443
  H      -0.709366      1.150593     -1.592433
  H      -1.621510      0.257273      0.505184
  H      -4.800184     -0.362149      5.830912
  H      -4.002568     -1.437548      6.994757
  H      -6.031864     -0.708962      7.963879
  H      -4.703701      0.072012      8.880638
  H      -6.691912      5.751637      8.121614
  H     -10.816813      5.831263      6.170699
  H     -12.258466      4.154959      4.993915
  H     -11.451239      1.814524      4.704114
  H      -9.239241      1.128530      5.569310
  N      -1.762730      2.470767      3.332304
  N      -1.527238      3.023470      2.383685
97
Coordinates from ORCA-job orca E -6705.966217906624
  N      -2.427681      3.291386      5.799135
  Mo     -2.387635      1.424142      5.116074
  N      -3.037038      0.425724      6.683773
  C      -2.060955      0.144775      7.732994
  C      -1.120652      1.322560      7.877326
  N      -0.527697      1.716066      6.568123
  C      -0.129351      3.155799      6.594428
  C      -1.151531      3.985799      5.792961
  C       0.568883      0.806963      6.147554
  C       0.362288      0.491363      4.662754
  N      -1.024861      0.122035      4.530584
  H      -0.796577      4.110826      4.761323
  H      -1.232928      4.997554      6.223968
  H       0.879829      3.273265      6.177554
  H      -0.089098      3.487407      7.643272
  H       1.041261     -0.309711      4.325770
  H       0.573544      1.391175      4.060761
  H       0.488205     -0.125534      6.723533
  H       1.552892      1.255950      6.356645
  H      -2.533600     -0.033377      8.715703
  H      -1.502976     -0.784973      7.489909
  H      -1.705196      2.181664      8.230866
  H      -0.326730      1.119446      8.618603
  C      -3.438426      3.839104      6.687931
  C      -3.946166      5.229807      6.303394
  O      -5.053689      5.173927      5.383436
  C      -4.779624      5.309686      4.068790
  O      -3.663339      5.463056      3.604017
  C      -6.057695      5.256950      3.267705
  N      -7.074286      4.620518      3.838415
  C      -8.225161      4.534970      3.131976
  N      -8.471967      5.046117      1.937203
  C      -7.443274      5.716265      1.342053
  C      -7.649922      6.275393      0.056895
  C      -6.624550      6.938585     -0.580166
  C      -5.359892      7.072396      0.040918
  C      -5.125206      6.542536      1.292128
  C      -6.159931      5.851434      1.974675
  C      -1.399651     -1.277161      4.444576
  C      -2.005436     -1.683170      3.073466
  O      -2.516796     -0.619601      2.250338
  C      -3.425233      0.262294      2.730483
  O      -3.730082      0.248024      3.992013
  C      -4.006571      1.165215      1.781804
  N      -5.155895      1.757323      2.209029
  C      -5.755565      2.601089      1.364941
  N      -5.326386      3.039701      0.182971
  C      -4.123731      2.531295     -0.234331
  C      -3.583375      3.020318     -1.447036
  C      -2.390242      2.525530     -1.942719
  C      -1.704953      1.520244     -1.236901
  C      -2.207354      1.026307     -0.040618
  C      -3.414983      1.522477      0.505668
  C      -4.249226     -0.376540      6.789040
  C      -5.201035      0.020326      7.915340
  O      -5.780834      1.338479      7.758493
  C      -6.871985      1.404078      6.958093
  O      -7.305974      0.452861      6.331436
  C      -7.485978      2.785487      6.976419
  N      -6.789922      3.727789      7.600512
  C      -7.328742      4.967458      7.655723
  N      -8.499265      5.355554      7.187527
  C      -9.236169      4.402837      6.547477
  C     -10.501396      4.771744      6.026588
  C     -11.273342      3.845154      5.359864
  C     -10.804057      2.522495      5.184383
  C      -9.575451      2.130949      5.678584
  C      -8.761063      3.055554      6.384734
  H      -3.030250      3.927884      7.718219
  H      -4.296768      3.158286      6.757706
  H      -3.147436      5.847222      5.869982
  H      -4.352113      5.724535      7.195308
  H      -9.032638      3.974102      3.612160
  H      -8.632449      6.152628     -0.400485
  H      -6.783409      7.361400     -1.573917
  H      -4.557413      7.595480     -0.481951
  H      -4.147178      6.628879      1.759749
  H      -2.137137     -1.508152      5.226844
  H      -0.518208     -1.917655      4.622076
  H      -2.802692     -2.426571      3.231219
  H      -1.234682     -2.127316      2.430859
  H      -6.730948      2.974700      1.691898
  H      -4.149044      3.792034     -1.972179
  H      -1.983542      2.910188     -2.880151
  H      -0.768039      1.121471     -1.630820
  H      -1.655786      0.254878      0.489508
  H      -4.784813     -0.350852      5.833192
  H      -3.985903     -1.436995      6.986815
  H      -6.012274     -0.720039      7.970964
  H      -4.687362      0.070477      8.884715
  H      -6.721338      5.726773      8.158957
  H     -10.826517      5.803322      6.166899
  H     -12.244578      4.132529      4.953442
  H     -11.418307      1.801629      4.642281
  H      -9.214777      1.116501      5.530608
  N      -1.744523      2.469510      3.341583
  N      -1.500169      3.029052      2.399308
97
Coordinates from ORCA-job orca E -6705.967805761046
  N      -2.437335      3.297423      5.788127
  Mo     -2.371229      1.423899      5.127935
  N      -3.021351      0.426873      6.695363
  C      -2.053100      0.156588      7.754651
  C      -1.119840      1.341130      7.890939
  N      -0.539136      1.727595      6.571843
  C      -0.138506      3.169560      6.589928
  C      -1.165001      3.999772      5.794351
  C       0.568635      0.820195      6.167483
  C       0.383519      0.500091      4.682355
  N      -1.001420      0.131108      4.525562
  H      -0.810331      4.140767      4.764850
  H      -1.254494      5.005874      6.236766
  H       0.866799      3.282651      6.162885
  H      -0.086836      3.502408      7.637763
  H       1.066944     -0.303081      4.359521
  H       0.606733      1.396886      4.079503
  H       0.483585     -0.110242      6.745823
  H       1.546810      1.275269      6.389968
  H      -2.531966     -0.016376      8.734926
  H      -1.488950     -0.771745      7.521150
  H      -1.706892      2.199137      8.242720
  H      -0.317910      1.148347      8.625617
  C      -3.448233      3.820103      6.693090
  C      -3.968750      5.211694      6.331265
  O      -5.066846      5.157937      5.399878
  C      -4.779191      5.316020      4.090565
  O      -3.658782      5.492042      3.643559
  C      -6.048248      5.278109      3.273238
  N      -7.083523      4.665394      3.836716
  C      -8.228843      4.600006      3.119562
  N      -8.453205      5.108780      1.919732
  C      -7.405042      5.753650      1.330775
  C      -7.588938      6.309192      0.040766
  C      -6.545340      6.948995     -0.590357
  C      -5.284299      7.060848      0.041764
  C      -5.071217      6.532973      1.297753
  C      -6.125315      5.866359      1.975050
  C      -1.377613     -1.267477      4.435411
  C      -1.994289     -1.672886      3.068875
  O      -2.516268     -0.614678      2.244942
  C      -3.426186      0.264002      2.727483
  O      -3.717780      0.256844      3.991356
  C      -4.019628      1.162537      1.780444
  N      -5.162091      1.756386      2.223067
  C      -5.782551      2.586392      1.380485
  N      -5.381568      3.008010      0.182896
  C      -4.183600      2.501361     -0.250594
  C      -3.669759      2.978324     -1.479232
  C      -2.479592      2.489712     -1.987857
  C      -1.771617      1.502659     -1.279511
  C      -2.249645      1.018865     -0.069051
  C      -3.454413      1.507355      0.489161
  C      -4.232920     -0.377967      6.793119
  C      -5.189153      0.019120      7.914535
  O      -5.767236      1.337291      7.744856
  C      -6.864582      1.395910      6.953252
  O      -7.312597      0.435681      6.350587
  C      -7.485269      2.775065      6.974360
  N      -6.802187      3.714791      7.616046
  C      -7.353100      4.948536      7.685083
  N      -8.526678      5.330260      7.220355
  C      -9.249084      4.380713      6.559622
  C     -10.516801      4.744055      6.041026
  C     -11.272833      3.822189      5.350130
  C     -10.783555      2.510968      5.145961
  C      -9.553333      2.124315      5.639646
  C      -8.756677      3.042790      6.373434
  H      -3.037938      3.895767      7.723342
  H      -4.300749      3.131162      6.753348
  H      -3.174417      5.847768      5.917375
  H      -4.389086      5.683028      7.229007
  H      -9.052812      4.060103      3.595114
  H      -8.569378      6.202801     -0.424835
  H      -6.686691      7.369531     -1.587587
  H      -4.466990      7.565369     -0.476177
  H      -4.096274      6.603020      1.774043
  H      -2.105524     -1.505745      5.224895
  H      -0.492857     -1.907195      4.599233
  H      -2.787448     -2.418959      3.234225
  H      -1.226819     -2.115815      2.421587
  H      -6.751320      2.962231      1.723271
  H      -4.252434      3.737048     -2.004554
  H      -2.092406      2.865541     -2.936945
  H      -0.835888      1.110111     -1.682112
  H      -1.681897      0.260082      0.461551
  H      -4.764098     -0.346012      5.834829
  H      -3.970437     -1.439362      6.986096
  H      -6.000201     -0.721053      7.970547
  H      -4.680403      0.076255      8.886013
  H      -6.755140      5.706306      8.201451
  H     -10.855680      5.768159      6.201242
  H     -12.245766      4.105210      4.945036
  H     -11.384190      1.795150      4.582550
  H      -9.178472      1.118237      5.472052
  N      -1.728291      2.466004      3.353188
  N      -1.478465      3.028954      2.414616
97
Coordinates from ORCA-job orca E -6705.969083039637
  N      -2.438048      3.311069      5.786183
  Mo     -2.360058      1.433792      5.142065
  N      -3.007049      0.434611      6.709678
  C      -2.043505      0.172078      7.775315
  C      -1.111752      1.359123      7.902929
  N      -0.544418      1.737788      6.573676
  C      -0.134607      3.179541      6.583558
  C      -1.166957      4.016380      5.801917
  C       0.567079      0.827143      6.178018
  C       0.395206      0.508993      4.692139
  N      -0.989537      0.146821      4.516485
  H      -0.816166      4.174883      4.773757
  H      -1.259697      5.015686      6.258536
  H       0.864180      3.283698      6.139651
  H      -0.062682      3.511762      7.630365
  H       1.077516     -0.298812      4.378386
  H       0.632826      1.403185      4.090379
  H       0.474195     -0.103246      6.754953
  H       1.542688      1.281828      6.412132
  H      -2.526630      0.005763      8.754363
  H      -1.477229     -0.756874      7.550043
  H      -1.696065      2.218177      8.256326
  H      -0.300537      1.171128      8.627973
  C      -3.444116      3.811864      6.710833
  C      -3.971709      5.207782      6.377448
  O      -5.060865      5.165810      5.434977
  C      -4.763558      5.352397      4.131437
  O      -3.638124      5.532899      3.697896
  C      -6.024294      5.315714      3.300954
  N      -7.076054      4.734503      3.868202
  C      -8.217743      4.679123      3.144924
  N      -8.423567      5.167812      1.933895
  C      -7.358616      5.778924      1.339318
  C      -7.525196      6.313681      0.038389
  C      -6.467133      6.923831     -0.597800
  C      -5.208356      7.024205      0.040130
  C      -5.011375      6.514421      1.306354
  C      -6.080874      5.879491      1.990165
  C      -1.371792     -1.249716      4.420077
  C      -2.002015     -1.648322      3.057847
  O      -2.530670     -0.589006      2.239289
  C      -3.439062      0.286210      2.730373
  O      -3.716336      0.281464      3.996840
  C      -4.043921      1.181661      1.787280
  N      -5.177728      1.781717      2.244555
  C      -5.817225      2.597125      1.401818
  N      -5.445973      2.993671      0.186235
  C      -4.255288      2.483032     -0.263309
  C      -3.769844      2.936932     -1.511982
  C      -2.584161      2.449070     -2.031692
  C      -1.852926      1.485437     -1.315118
  C      -2.305247      1.021904     -0.087027
  C      -3.505670      1.508625      0.481120
  C      -4.215542     -0.376182      6.801581
  C      -5.175252      0.012418      7.922708
  O      -5.765815      1.324558      7.745460
  C      -6.878962      1.366218      6.975369
  O      -7.327845      0.397585      6.386448
  C      -7.496693      2.746579      6.974547
  N      -6.826473      3.687973      7.627445
  C      -7.381570      4.920265      7.687381
  N      -8.550368      5.297418      7.207936
  C      -9.258180      4.347121      6.532700
  C     -10.519620      4.706758      5.996856
  C     -11.258567      3.785583      5.286800
  C     -10.756668      2.479797      5.078937
  C      -9.533338      2.096017      5.591468
  C      -8.756074      3.012594      6.347891
  H      -3.028320      3.868731      7.739815
  H      -4.294259      3.119776      6.762151
  H      -3.179645      5.860618      5.986277
  H      -4.404462      5.653417      7.282343
  H      -9.056176      4.166775      3.625480
  H      -8.504834      6.216324     -0.430714
  H      -6.595166      7.329324     -1.602970
  H      -4.379260      7.505112     -0.481474
  H      -4.038388      6.576417      1.787290
  H      -2.089766     -1.494586      5.217107
  H      -0.485929     -1.891934      4.568347
  H      -2.794325     -2.394084      3.228623
  H      -1.240817     -2.090959      2.403086
  H      -6.776793      2.981342      1.760478
  H      -4.369759      3.678188     -2.042458
  H      -2.218135      2.807714     -2.995665
  H      -0.919646      1.094918     -1.725166
  H      -1.721310      0.278643      0.448148
  H      -4.745380     -0.338609      5.842539
  H      -3.948858     -1.437791      6.986569
  H      -5.979216     -0.734834      7.982400
  H      -4.667548      0.080068      8.893972
  H      -6.792146      5.680152      8.210353
  H     -10.866605      5.727894      6.158257
  H     -12.226578      4.065555      4.868146
  H     -11.342405      1.765665      4.498051
  H      -9.150044      1.093328      5.423061
  N      -1.718358      2.478415      3.370723
  N      -1.465939      3.043992      2.435123
97
Coordinates from ORCA-job orca E -6705.970161078731
  N      -2.447663      3.317311      5.783524
  Mo     -2.349434      1.438539      5.149920
  N      -2.995415      0.434748      6.715336
  C      -2.040417      0.184001      7.791418
  C      -1.112700      1.375292      7.913505
  N      -0.552082      1.748479      6.578410
  C      -0.139396      3.190897      6.581158
  C      -1.181050      4.031131      5.813832
  C       0.565725      0.838138      6.193563
  C       0.412110      0.524152      4.705904
  N      -0.970459      0.163907      4.508768
  H      -0.832012      4.210499      4.788622
  H      -1.283499      5.021919      6.286122
  H       0.852046      3.290102      6.120470
  H      -0.048388      3.522605      7.626682
  H       1.096693     -0.285433      4.401708
  H       0.662270      1.417326      4.107454
  H       0.465026     -0.093717      6.766527
  H       1.537011      1.293736      6.443263
  H      -2.532155      0.026657      8.767477
  H      -1.470323     -0.745694      7.580046
  H      -1.697613      2.234179      8.265779
  H      -0.295982      1.193315      8.633342
  C      -3.456079      3.792344      6.721102
  C      -4.000415      5.186272      6.407765
  O      -5.075653      5.144548      5.449652
  C      -4.762245      5.355129      4.153335
  O      -3.632800      5.565702      3.743234
  C      -6.010329      5.332373      3.303920
  N      -7.082336      4.778291      3.861235
  C      -8.214808      4.740817      3.123306
  N      -8.394147      5.222296      1.905476
  C      -7.308237      5.803036      1.318919
  C      -7.447263      6.327247      0.010683
  C      -6.368864      6.908120     -0.618492
  C      -5.116447      6.986964      0.034107
  C      -4.945892      6.486154      1.307841
  C      -6.037069      5.882574      1.985883
  C      -1.351181     -1.232560      4.404711
  C      -1.985457     -1.625726      3.042783
  O      -2.520014     -0.565090      2.229576
  C      -3.434350      0.300776      2.726064
  O      -3.703944      0.293565      3.993585
  C      -4.053918      1.190362      1.786684
  N      -5.182361      1.789852      2.259161
  C      -5.844726      2.588970      1.418852
  N      -5.505314      2.964635      0.187738
  C      -4.319861      2.457101     -0.278795
  C      -3.866107      2.892810     -1.545672
  C      -2.683402      2.412624     -2.078433
  C      -1.923600      1.475134     -1.357064
  C      -2.346310      1.028135     -0.112696
  C      -3.544072      1.505915      0.467573
  C      -4.202705     -0.378274      6.802206
  C      -5.165484      0.011533      7.919860
  O      -5.753997      1.323210      7.733172
  C      -6.877255      1.359421      6.978140
  O      -7.337843      0.384196      6.409023
  C      -7.499502      2.737035      6.981222
  N      -6.842590      3.674426      7.653744
  C      -7.410486      4.899683      7.730556
  N      -8.583340      5.270576      7.256744
  C      -9.275901      4.325818      6.558609
  C     -10.540598      4.679634      6.026975
  C     -11.261760      3.765909      5.289528
  C     -10.737232      2.475027      5.048024
  C      -9.511689      2.095991      5.558513
  C      -8.754430      3.002909      6.345837
  H      -3.039518      3.837428      7.749961
  H      -4.299104      3.091140      6.762306
  H      -3.214191      5.859714      6.040610
  H      -4.453091      5.606213      7.315133
  H      -9.070500      4.251820      3.597050
  H      -8.422794      6.245189     -0.469467
  H      -6.475509      7.305843     -1.629117
  H      -4.270584      7.444055     -0.481780
  H      -3.977945      6.532645      1.800232
  H      -2.062892     -1.487162      5.204650
  H      -0.462429     -1.872988      4.543438
  H      -2.775238     -2.374288      3.212887
  H      -1.225408     -2.064023      2.383914
  H      -6.796398      2.976183      1.793851
  H      -4.486713      3.615188     -2.078080
  H      -2.341207      2.757724     -3.055895
  H      -0.991190      1.092498     -1.776134
  H      -1.740939      0.303977      0.424859
  H      -4.729989     -0.337038      5.841713
  H      -3.936453     -1.440348      6.984151
  H      -5.969769     -0.734995      7.981112
  H      -4.660608      0.084812      8.892161
  H      -6.830762      5.657282      8.267252
  H     -10.903292      5.691154      6.211875
  H     -12.232033      4.041549      4.873524
  H     -11.307644      1.768508      4.443266
  H      -9.113003      1.103526      5.367097
  N      -1.704250      2.490126      3.385960
  N      -1.448546      3.057769      2.452128
97
Coordinates from ORCA-job orca E -6705.971154381981
  N      -2.455426      3.325217      5.794355
  Mo     -2.342831      1.446631      5.164373
  N      -2.978600      0.436451      6.729900
  C      -2.026843      0.199712      7.812252
  C      -1.101485      1.394410      7.924012
  N      -0.550885      1.761645      6.582210
  C      -0.135680      3.203789      6.574671
  C      -1.193692      4.047958      5.831959
  C       0.568632      0.850844      6.200134
  C       0.422928      0.543234      4.711045
  N      -0.958966      0.185328      4.502784
  H      -0.853613      4.249865      4.807918
  H      -1.303609      5.028933      6.322177
  H       0.843154      3.297747      6.087159
  H      -0.014858      3.535115      7.617466
  H       1.107337     -0.267780      4.410240
  H       0.681078      1.436224      4.115566
  H       0.462117     -0.083342      6.768068
  H       1.538093      1.304914      6.459813
  H      -2.522835      0.053257      8.787774
  H      -1.454658     -0.731481      7.614459
  H      -1.684797      2.253919      8.276912
  H      -0.277704      1.217319      8.636677
  C      -3.463477      3.777120      6.744863
  C      -4.019291      5.171325      6.455230
  O      -5.079407      5.137668      5.480582
  C      -4.750426      5.381928      4.193699
  O      -3.615250      5.606114      3.806094
  C      -5.984728      5.366580      3.324986
  N      -7.077548      4.849252      3.878171
  C      -8.201706      4.826745      3.128158
  N      -8.355330      5.290370      1.899956
  C      -7.248415      5.831939      1.315639
  C      -7.361113      6.335155     -0.003261
  C      -6.262774      6.878165     -0.631479
  C      -5.015873      6.937349      0.033106
  C      -4.870482      6.455688      1.317437
  C      -5.982730      5.892016      1.995957
  C      -1.337523     -1.211661      4.393901
  C      -1.981196     -1.598435      3.034565
  O      -2.523110     -0.534253      2.230752
  C      -3.442524      0.320887      2.736695
  O      -3.699956      0.308203      4.006235
  C      -4.083359      1.203843      1.805349
  N      -5.204694      1.800840      2.299501
  C      -5.897262      2.580804      1.465864
  N      -5.599022      2.934278      0.217787
  C      -4.421163      2.432511     -0.273006
  C      -4.010533      2.847733     -1.561386
  C      -2.834060      2.377531     -2.115635
  C      -2.036948      1.471172     -1.394544
  C      -2.418716      1.042433     -0.130945
  C      -3.611040      1.508284      0.470125
  C      -4.180816     -0.384264      6.814757
  C      -5.151253      0.002406      7.926865
  O      -5.745609      1.309483      7.727842
  C      -6.875024      1.336265      6.981707
  O      -7.344159      0.352547      6.434274
  C      -7.499958      2.711676      6.977015
  N      -6.863883      3.646182      7.673507
  C      -7.441298      4.866767      7.750688
  N      -8.608579      5.233258      7.260070
  C      -9.277451      4.293229      6.533557
  C     -10.532956      4.643944      5.978808
  C     -11.226162      3.736818      5.207252
  C     -10.681308      2.456827      4.953034
  C      -9.465571      2.079927      5.487607
  C      -8.739063      2.978430      6.312254
  H      -3.044570      3.807373      7.772929
  H      -4.302153      3.070239      6.775613
  H      -3.236798      5.863961      6.116798
  H      -4.491250      5.563021      7.365310
  H      -9.074885      4.367946      3.600180
  H      -8.333399      6.267338     -0.491932
  H      -6.349132      7.260049     -1.650042
  H      -4.153482      7.363812     -0.481543
  H      -3.907092      6.488866      1.819278
  H      -2.040432     -1.475307      5.198973
  H      -0.445516     -1.849994      4.520835
  H      -2.768714     -2.349115      3.205822
  H      -1.225314     -2.032270      2.368084
  H      -6.839652      2.969047      1.862477
  H      -4.658067      3.547446     -2.091808
  H      -2.524888      2.707325     -3.109186
  H      -1.107767      1.098700     -1.829463
  H      -1.785023      0.341854      0.404789
  H      -4.705358     -0.344792      5.852557
  H      -3.909502     -1.444974      6.996374
  H      -5.950736     -0.748965      7.988267
  H      -4.651773      0.085418      8.901170
  H      -6.877552      5.623170      8.305606
  H     -10.909890      5.648555      6.172216
  H     -12.188965      4.010247      4.773002
  H     -11.227874      1.757272      4.318996
  H      -9.052342      1.095185      5.287506
  N      -1.703418      2.507808      3.405408
  N      -1.450280      3.076848      2.471900
97
Coordinates from ORCA-job orca E -6705.972201161722
  N      -2.464074      3.332437      5.811795
  Mo     -2.339685      1.456564      5.175014
  N      -2.964414      0.437671      6.739161
  C      -2.015136      0.213822      7.826536
  C      -1.091117      1.410907      7.930254
  N      -0.547050      1.774823      6.585075
  C      -0.131623      3.215899      6.568969
  C      -1.208031      4.064700      5.855763
  C       0.572132      0.864661      6.201894
  C       0.430863      0.566500      4.710914
  N      -0.950777      0.210103      4.495812
  H      -0.878583      4.290665      4.833176
  H      -1.325033      5.034248      6.365979
  H       0.831970      3.306259      6.051723
  H       0.022069      3.545470      7.608285
  H       1.115094     -0.244203      4.409021
  H       0.693333      1.461330      4.120116
  H       0.460712     -0.073196      6.762762
  H       1.540889      1.315651      6.470033
  H      -2.515069      0.078070      8.801657
  H      -1.442014     -0.719309      7.642034
  H      -1.672578      2.271076      8.284191
  H      -0.262880      1.236234      8.638295
  C      -3.474217      3.763811      6.770199
  C      -4.043828      5.155983      6.499159
  O      -5.086171      5.127991      5.506058
  C      -4.738872      5.405085      4.230254
  O      -3.599213      5.652114      3.869665
  C      -5.957103      5.399193      3.340108
  N      -7.071034      4.918595      3.884836
  C      -8.183946      4.909429      3.119363
  N      -8.309203      5.355353      1.881158
  C      -7.180629      5.857001      1.303344
  C      -7.262623      6.336408     -0.026721
  C      -6.142143      6.836124     -0.651408
  C      -4.902801      6.873439      0.028486
  C      -4.787223      6.415082      1.324389
  C      -5.922938      5.897214      2.000688
  C      -1.324836     -1.188201      4.380492
  C      -1.974544     -1.566467      3.021650
  O      -2.521622     -0.496091      2.229819
  C      -3.448451      0.345171      2.745706
  O      -3.696584      0.322626      4.017175
  C      -4.111383      1.220146      1.823867
  N      -5.227470      1.811719      2.337912
  C      -5.950501      2.569992      1.510723
  N      -5.692562      2.901171      0.247708
  C      -4.521041      2.408038     -0.265466
  C      -4.152923      2.802994     -1.573119
  C      -2.981644      2.345159     -2.147687
  C      -2.146208      1.472815     -1.427564
  C      -2.486889      1.063073     -0.146342
  C      -3.674837      1.514396      0.474212
  C      -4.161348     -0.390449      6.824410
  C      -5.138092     -0.005318      7.931700
  O      -5.738874      1.296589      7.722214
  C      -6.876869      1.314304      6.988979
  O      -7.350129      0.325543      6.454225
  C      -7.502404      2.688694      6.976193
  N      -6.887636      3.618459      7.698078
  C      -7.476233      4.833030      7.781147
  N      -8.639671      5.195143      7.277807
  C      -9.284561      4.261721      6.522215
  C     -10.534647      4.607390      5.952154
  C     -11.200073      3.708209      5.147614
  C     -10.631251      2.442790      4.873089
  C      -9.421735      2.069969      5.423877
  C      -8.726501      2.957677      6.285869
  H      -3.055228      3.783675      7.798231
  H      -4.307186      3.050067      6.790873
  H      -3.266085      5.867545      6.190187
  H      -4.537654      5.520353      7.409178
  H      -9.074254      4.479269      3.586096
  H      -8.229956      6.283447     -0.526740
  H      -6.204746      7.199003     -1.678557
  H      -4.021906      7.264428     -0.482901
  H      -3.829955      6.433375      1.838262
  H      -2.021232     -1.461507      5.188158
  H      -0.429548     -1.823567      4.498087
  H      -2.760145     -2.319772      3.190089
  H      -1.221392     -1.993748      2.347969
  H      -6.884654      2.957171      1.927227
  H      -4.827752      3.478301     -2.101011
  H      -2.705408      2.659511     -3.155777
  H      -1.219538      1.112500     -1.877679
  H      -1.823635      0.389200      0.387836
  H      -4.684336     -0.355978      5.861043
  H      -3.884598     -1.449217      7.008666
  H      -5.932583     -0.761683      7.994646
  H      -4.642125      0.086823      8.907003
  H      -6.928440      5.587031      8.354934
  H     -10.928699      5.602558      6.159402
  H     -12.158206      3.978143      4.701132
  H     -11.154058      1.751706      4.210494
  H      -8.991632      1.095386      5.210119
  N      -1.705965      2.531312      3.422625
  N      -1.456335      3.102224      2.489386
97
Coordinates from ORCA-job orca E -6705.973357716089
  N      -2.480441      3.339630      5.840168
  Mo     -2.343226      1.469575      5.184669
  N      -2.950764      0.437188      6.745983
  C      -2.000756      0.225659      7.835158
  C      -1.079825      1.426207      7.932772
  N      -0.542345      1.792507      6.587005
  C      -0.133129      3.232634      6.565757
  C      -1.232445      4.084568      5.889003
  C       0.576286      0.887901      6.196061
  C       0.434170      0.602872      4.702830
  N      -0.947348      0.244219      4.486901
  H      -0.917034      4.337351      4.867997
  H      -1.357427      5.040276      6.422152
  H       0.811711      3.324616      6.015535
  H       0.056003      3.558228      7.600941
  H       1.119545     -0.203974      4.393668
  H       0.694259      1.502556      4.118498
  H       0.464717     -0.055740      6.747304
  H       1.544778      1.336802      6.469669
  H      -2.502139      0.097845      8.810863
  H      -1.425881     -0.708226      7.661149
  H      -1.660648      2.285245      8.290290
  H      -0.248065      1.252614      8.637263
  C      -3.493770      3.748945      6.804621
  C      -4.080355      5.137202      6.551532
  O      -5.102253      5.114960      5.538160
  C      -4.732303      5.424860      4.275757
  O      -3.587513      5.692787      3.947039
  C      -5.929512      5.426446      3.358634
  N      -7.067457      4.988346      3.889828
  C      -8.164695      4.991647      3.103556
  N      -8.254741      5.415004      1.853741
  C      -7.101109      5.869332      1.287339
  C      -7.143681      6.317025     -0.055855
  C      -5.996696      6.762795     -0.672823
  C      -4.768918      6.775859      0.028816
  C      -4.691781      6.349552      1.338432
  C      -5.855654      5.888686      2.008108
  C      -1.311251     -1.157086      4.362969
  C      -1.966014     -1.524846      3.003554
  O      -2.520664     -0.446458      2.228307
  C      -3.458443      0.374896      2.756882
  O      -3.696905      0.336292      4.030716
  C      -4.149439      1.238925      1.848470
  N      -5.262308      1.818684      2.384356
  C      -6.021344      2.549908      1.565827
  N      -5.808403      2.858420      0.288622
  C      -4.641860      2.381142     -0.248949
  C      -4.321719      2.756091     -1.575361
  C      -3.154671      2.317734     -2.172907
  C      -2.274050      1.486569     -1.457059
  C      -2.567739      1.095702     -0.158666
  C      -3.751954      1.525504      0.484237
  C      -4.140337     -0.400648      6.834175
  C      -5.123296     -0.017947      7.937074
  O      -5.729499      1.279083      7.719527
  C      -6.871079      1.292628      6.992062
  O      -7.345882      0.303157      6.460341
  C      -7.496683      2.666715      6.977082
  N      -6.910101      3.585216      7.736115
  C      -7.511019      4.792667      7.830223
  N      -8.666619      5.154382      7.307634
  C      -9.279875      4.234594      6.510688
  C     -10.519751      4.578886      5.917361
  C     -11.148413      3.694876      5.067768
  C     -10.551437      2.447902      4.768110
  C      -9.353063      2.075557      5.342346
  C      -8.698971      2.944283      6.253989
  H      -3.075686      3.760184      7.833089
  H      -4.319185      3.026450      6.814169
  H      -3.308799      5.868274      6.273970
  H      -4.597773      5.472606      7.460076
  H      -9.074523      4.594119      3.561473
  H      -8.103199      6.280265     -0.572072
  H      -6.028938      7.099695     -1.710184
  H      -3.865801      7.122321     -0.475915
  H      -3.743716      6.350996      1.869298
  H      -2.000821     -1.443267      5.172044
  H      -0.410696     -1.786372      4.470988
  H      -2.747689     -2.283492      3.166213
  H      -1.214561     -1.940896      2.321028
  H      -6.948051      2.931426      2.004073
  H      -5.028965      3.401171     -2.098621
  H      -2.916059      2.616651     -3.195196
  H      -1.349500      1.143893     -1.924977
  H      -1.869922      0.454277      0.371750
  H      -4.663077     -0.373936      5.870306
  H      -3.856209     -1.456708      7.022583
  H      -5.912754     -0.779592      7.999708
  H      -4.630713      0.080891      8.913532
  H      -6.984382      5.539342      8.432846
  H     -10.934314      5.561795      6.142361
  H     -12.097991      3.964449      4.603087
  H     -11.043184      1.771622      4.067590
  H      -8.902676      1.114164      5.111022
  N      -1.720969      2.564509      3.440139
  N      -1.478334      3.139389      2.507280
97
Coordinates from ORCA-job orca E -6705.974587883843
  N      -2.500897      3.348445      5.879745
  Mo     -2.353057      1.486731      5.195446
  N      -2.936917      0.437004      6.752610
  C      -1.982110      0.236044      7.839337
  C      -1.066373      1.441201      7.932399
  N      -0.536963      1.815051      6.587995
  C      -0.138884      3.254363      6.565888
  C      -1.262378      4.107610      5.929444
  C       0.580566      0.920432      6.182459
  C       0.430927      0.651054      4.687005
  N      -0.950781      0.286823      4.477531
  H      -0.964389      4.387304      4.909773
  H      -1.393767      5.048307      6.486586
  H       0.785638      3.353445      5.983331
  H       0.084251      3.574285      7.596557
  H       1.118367     -0.148205      4.363702
  H       0.680787      1.558591      4.110448
  H       0.474659     -0.030327      6.722966
  H       1.549794      1.368418      6.456256
  H      -2.480774      0.111295      8.817213
  H      -1.404083     -0.696721      7.670092
  H      -1.647716      2.297280      8.296364
  H      -0.231715      1.267558      8.634127
  C      -3.516853      3.738785      6.847613
  C      -4.118219      5.122506      6.606874
  O      -5.116311      5.104364      5.570734
  C      -4.717031      5.438319      4.322798
  O      -3.566801      5.723649      4.029667
  C      -5.888292      5.445162      3.373738
  N      -7.051951      5.056118      3.887035
  C      -8.130217      5.073569      3.076563
  N      -8.179451      5.471129      1.815034
  C      -6.998335      5.869872      1.264603
  C      -6.994485      6.280439     -0.091532
  C      -5.818138      6.662136     -0.695674
  C      -4.605426      6.646295      0.032558
  C      -4.573365      6.258060      1.355657
  C      -5.768718      5.864834      2.013118
  C      -1.300621     -1.118424      4.341812
  C      -1.961633     -1.472940      2.981688
  O      -2.527852     -0.385612      2.227643
  C      -3.478076      0.410887      2.772703
  O      -3.703318      0.351448      4.049729
  C      -4.203671      1.261746      1.883015
  N      -5.314922      1.821666      2.444248
  C      -6.116088      2.520945      1.638754
  N      -5.952770      2.809632      0.349239
  C      -4.789507      2.357908     -0.215766
  C      -4.522495      2.716097     -1.558945
  C      -3.359305      2.305763     -2.183617
  C      -2.428027      1.520875     -1.478777
  C      -2.669250      1.145216     -0.165128
  C      -3.849111      1.545655      0.504525
  C      -4.117034     -0.413340      6.845289
  C      -5.107430     -0.035021      7.943503
  O      -5.720744      1.256485      7.719817
  C      -6.860690      1.267049      6.990492
  O      -7.332272      0.279481      6.453571
  C      -7.488293      2.641230      6.975688
  N      -6.935942      3.545099      7.776612
  C      -7.550719      4.744519      7.881789
  N      -8.695710      5.106933      7.335055
  C      -9.270993      4.203896      6.492435
  C     -10.497668      4.546972      5.870515
  C     -11.082485      3.681217      4.972274
  C     -10.452860      2.456051      4.647878
  C      -9.268548      2.084154      5.249992
  C      -8.663797      2.929846      6.215506
  H      -3.101038      3.745191      7.877250
  H      -4.334724      3.007998      6.846941
  H      -3.351260      5.868915      6.358700
  H      -4.659410      5.433699      7.510898
  H      -9.060794      4.711700      3.522623
  H      -7.943653      6.263284     -0.627659
  H      -5.814943      6.968056     -1.743189
  H      -3.677854      6.939414     -0.461731
  H      -3.637454      6.238740      1.907472
  H      -1.982317     -1.420341      5.151710
  H      -0.393183     -1.739227      4.438189
  H      -2.736981     -2.239622      3.136997
  H      -1.211763     -1.873136      2.287937
  H      -7.036754      2.889258      2.101411
  H      -5.266653      3.326096     -2.073294
  H      -3.162622      2.591679     -3.218563
  H      -1.506117      1.201922     -1.968401
  H      -1.933693      0.539642      0.356979
  H      -4.639854     -0.397214      5.881112
  H      -3.822947     -1.465684      7.039318
  H      -5.890679     -0.803486      8.003692
  H      -4.619112      0.069143      8.921679
  H      -7.048560      5.481899      8.516288
  H     -10.936387      5.515312      6.112755
  H     -12.021308      3.950697      4.485859
  H     -10.907858      1.797682      3.906585
  H      -8.794096      1.138518      5.001359
  N      -1.750366      2.606139      3.458170
  N      -1.518098      3.188124      2.526984
97
Coordinates from ORCA-job orca E -6705.975788845732
  N      -2.522076      3.355889      5.923589
  Mo     -2.362520      1.503761      5.209838
  N      -2.921050      0.434669      6.761277
  C      -1.961301      0.243248      7.845100
  C      -1.052508      1.454234      7.934592
  N      -0.533336      1.837313      6.590795
  C      -0.146921      3.276845      6.569515
  C      -1.293567      4.130176      5.973753
  C       0.584336      0.954033      6.169629
  C       0.426792      0.701944      4.671896
  N      -0.954627      0.331082      4.468676
  H      -1.014801      4.438573      4.956501
  H      -1.430062      5.054493      6.556029
  H       0.757099      3.385260      5.957100
  H       0.108213      3.590721      7.594997
  H       1.117045     -0.087892      4.332474
  H       0.664480      1.618782      4.104823
  H       0.486076     -0.004074      6.698970
  H       1.554099      1.402003      6.442642
  H      -2.456493      0.118506      8.825058
  H      -1.378604     -0.687018      7.677719
  H      -1.635376      2.306027      8.306470
  H      -0.214150      1.281230      8.632674
  C      -3.541389      3.727416      6.893438
  C      -4.158429      5.105419      6.660515
  O      -5.131304      5.087290      5.600590
  C      -4.702953      5.441793      4.367318
  O      -3.548910      5.744159      4.108682
  C      -5.847822      5.451806      3.386677
  N      -7.036275      5.116596      3.880767
  C      -8.094468      5.150692      3.045638
  N      -8.102000      5.521305      1.774353
  C      -6.894400      5.858399      1.241615
  C      -6.843960      6.230783     -0.125054
  C      -5.639853      6.543086     -0.713751
  C      -4.443836      6.494089      0.041233
  C      -4.456836      6.145891      1.375585
  C      -5.682163      5.825178      2.017810
  C      -1.290772     -1.077122      4.315878
  C      -1.960394     -1.414678      2.955256
  O      -2.541882     -0.318474      2.225550
  C      -3.503943      0.450034      2.790727
  O      -3.711509      0.368108      4.070711
  C      -4.267141      1.288430      1.923948
  N      -5.375094      1.825720      2.514281
  C      -6.220372      2.492501      1.726812
  N      -6.109129      2.763614      0.427411
  C      -4.950393      2.341086     -0.168152
  C      -4.737485      2.687113     -1.524383
  C      -3.579381      2.309010     -2.178872
  C      -2.597997      1.570270     -1.491738
  C      -2.785398      1.205873     -0.165928
  C      -3.958996      1.573144      0.532938
  C      -4.091899     -0.427815      6.857112
  C      -5.089468     -0.052595      7.950080
  O      -5.706939      1.234942      7.718998
  C      -6.841832      1.244079      6.983113
  O      -7.311071      0.258565      6.441743
  C      -7.470038      2.619710      6.966131
  N      -6.957004      3.507287      7.809931
  C      -7.586634      4.698446      7.922547
  N      -8.718117      5.061524      7.347406
  C      -9.250051      4.176620      6.458655
  C     -10.459995      4.518754      5.803299
  C     -10.995266      3.673106      4.856389
  C     -10.330228      2.471638      4.512005
  C      -9.163437      2.099655      5.146659
  C      -8.614174      2.920373      6.165364
  H      -3.128995      3.731650      7.924826
  H      -4.350839      2.987536      6.883390
  H      -3.397086      5.866187      6.440273
  H      -4.723836      5.394669      7.557426
  H      -9.045883      4.829883      3.479012
  H      -7.781760      6.236728     -0.681234
  H      -5.601305      6.816825     -1.769555
  H      -3.493502      6.729694     -0.440686
  H      -3.534527      6.103533      1.948788
  H      -1.963012     -1.397779      5.126364
  H      -0.376080     -1.689092      4.396446
  H      -2.727835     -2.190855      3.102799
  H      -1.212861     -1.795941      2.248325
  H      -7.133040      2.847108      2.216766
  H      -5.517805      3.263183     -2.024402
  H      -3.425122      2.585582     -3.223623
  H      -1.680010      1.278282     -2.005227
  H      -2.012896      0.636144      0.343712
  H      -4.614029     -0.421553      5.892369
  H      -3.788478     -1.476461      7.056675
  H      -5.868169     -0.826168      8.007104
  H      -4.606475      0.056135      8.930531
  H      -7.113128      5.425139      8.590808
  H     -10.924897      5.471351      6.059365
  H     -11.920739      3.942696      4.344725
  H     -10.743821      1.833161      3.730078
  H      -8.662203      1.171487      4.883851
  N      -1.782865      2.648676      3.480455
  N      -1.560634      3.240629      2.552909
97
Coordinates from ORCA-job orca E -6705.977177636579
  N      -2.539158      3.365498      5.965974
  Mo     -2.372083      1.523348      5.223948
  N      -2.905174      0.434480      6.769073
  C      -1.939980      0.250402      7.849139
  C      -1.038006      1.467261      7.935513
  N      -0.531447      1.859085      6.590526
  C      -0.153296      3.299476      6.570234
  C      -1.319708      4.153544      6.014497
  C       0.586154      0.985550      6.153321
  C       0.419012      0.750655      4.653676
  N      -0.962171      0.374175      4.457479
  H      -1.062383      4.492116      5.000861
  H      -1.457492      5.060627      6.622879
  H       0.731142      3.416919      5.931253
  H       0.131813      3.607081      7.589914
  H       1.111279     -0.029494      4.296964
  H       0.644146      1.677084      4.096780
  H       0.496222      0.021049      6.672769
  H       1.557053      1.433384      6.423155
  H      -2.430539      0.122911      8.831219
  H      -1.352176     -0.676491      7.680008
  H      -1.621994      2.314450      8.316475
  H      -0.194797      1.294992      8.628314
  C      -3.558689      3.720639      6.939740
  C      -4.189092      5.093838      6.713829
  O      -5.139075      5.075879      5.632600
  C      -4.685161      5.449561      4.413998
  O      -3.530045      5.770690      4.185645
  C      -5.804874      5.456909      3.403997
  N      -7.015429      5.176845      3.878147
  C      -8.052034      5.224234      3.016777
  N      -8.017522      5.563648      1.737193
  C      -6.785698      5.835527      1.223802
  C      -6.688055      6.161737     -0.152462
  C      -5.458376      6.398564     -0.722892
  C      -4.281674      6.317936      0.060292
  C      -4.340032      6.018109      1.404868
  C      -5.593327      5.776873      2.028560
  C      -1.288608     -1.034788      4.284084
  C      -1.969401     -1.352701      2.924111
  O      -2.567003     -0.247974      2.219717
  C      -3.538071      0.492759      2.807210
  O      -3.725074      0.389609      4.089927
  C      -4.337746      1.319487      1.964141
  N      -5.441603      1.833639      2.582280
  C      -6.327626      2.469495      1.814184
  N      -6.264259      2.725493      0.507887
  C      -5.109697      2.333179     -0.116102
  C      -4.944373      2.672719     -1.480511
  C      -3.790620      2.328883     -2.162111
  C      -2.765150      1.632903     -1.495032
  C      -2.904482      1.275107     -0.161027
  C      -4.072316      1.607405      0.563845
  C      -4.067765     -0.439117      6.867004
  C      -5.072173     -0.065649      7.954364
  O      -5.692683      1.219156      7.715403
  C      -6.821042      1.224959      6.971108
  O      -7.286611      0.240118      6.426726
  C      -7.453832      2.600841      6.951372
  N      -6.980003      3.475525      7.830257
  C      -7.625536      4.658562      7.943919
  N      -8.743886      5.018547      7.341152
  C      -9.233081      4.147192      6.415267
  C     -10.426898      4.484603      5.728000
  C     -10.913400      3.654941      4.741546
  C     -10.213173      2.476471      4.385669
  C      -9.063246      2.107890      5.051720
  C      -8.568299      2.908399      6.113454
  H      -3.147026      3.724046      7.971846
  H      -4.360593      2.972742      6.924233
  H      -3.432848      5.866183      6.517875
  H      -4.775341      5.364056      7.603284
  H      -9.022973      4.946825      3.436598
  H      -7.612394      6.189417     -0.730294
  H      -5.384247      6.633387     -1.786226
  H      -3.310878      6.490083     -0.407661
  H      -3.433399      5.953606      2.000851
  H      -1.950689     -1.374188      5.095213
  H      -0.367763     -1.639497      4.345344
  H      -2.729227     -2.137610      3.065009
  H      -1.225702     -1.714963      2.203182
  H      -7.230985      2.813330      2.330274
  H      -5.755702      3.219665     -1.963811
  H      -3.673407      2.600779     -3.213008
  H      -1.850821      1.369346     -2.030175
  H      -2.099831      0.738989      0.335580
  H      -4.588236     -0.442340      5.901322
  H      -3.755567     -1.483957      7.072479
  H      -5.847861     -0.842653      8.008476
  H      -4.595196      0.047505      8.937322
  H      -7.179934      5.377823      8.638898
  H     -10.918025      5.422057      5.991540
  H     -11.826284      3.921527      4.205929
  H     -10.586430      1.854488      3.570785
  H      -8.535118      1.196615      4.781332
  N      -1.818984      2.691235      3.501735
  N      -1.605936      3.295813      2.580111
97
Coordinates from ORCA-job orca E -6705.978776871676
  N      -2.558649      3.381345      6.018161
  Mo     -2.387003      1.552175      5.246617
  N      -2.884336      0.436280      6.783737
  C      -1.906916      0.254298      7.853127
  C      -1.014795      1.479744      7.937474
  N      -0.533230      1.886538      6.586592
  C      -0.162814      3.330819      6.572338
  C      -1.348015      4.184134      6.059755
  C       0.586037      1.025925      6.123753
  C       0.399818      0.811310      4.622960
  N      -0.980528      0.425849      4.440408
  H      -1.118729      4.556290      5.051118
  H      -1.482198      5.072741      6.696030
  H       0.703468      3.461918      5.911227
  H       0.149580      3.627753      7.587128
  H       1.093934      0.044296      4.242372
  H       0.606900      1.749712      4.078662
  H       0.512304      0.054792      6.633129
  H       1.557844      1.477676      6.383501
  H      -2.385698      0.113390      8.838992
  H      -1.310988     -0.664765      7.669283
  H      -1.599910      2.318307      8.335387
  H      -0.159948      1.309365      8.616150
  C      -3.574898      3.720317      7.000382
  C      -4.215304      5.090681      6.783285
  O      -5.142565      5.072119      5.680662
  C      -4.662220      5.454179      4.476029
  O      -3.506902      5.789408      4.272961
  C      -5.756251      5.452705      3.436712
  N      -6.987978      5.243806      3.890353
  C      -7.999233      5.301904      2.997425
  N      -7.916503      5.593037      1.709420
  C      -6.660107      5.780047      1.217801
  C      -6.508852      6.034049     -0.168930
  C      -5.253368      6.169566     -0.715390
  C      -4.102130      6.059360      0.101980
  C      -4.211597      5.833394      1.457299
  C      -5.493138      5.697311      2.055478
  C      -1.301204     -0.980165      4.240250
  C      -2.004104     -1.273949      2.886397
  O      -2.627419     -0.162227      2.213800
  C      -3.602215      0.547915      2.833739
  O      -3.755302      0.424366      4.119909
  C      -4.444444      1.363772      2.020825
  N      -5.544460      1.846946      2.669785
  C      -6.471678      2.453688      1.926297
  N      -6.456413      2.700386      0.616168
  C      -5.304858      2.346993     -0.037680
  C      -5.187688      2.685182     -1.406862
  C      -4.037577      2.385268     -2.115898
  C      -2.968280      1.734758     -1.473810
  C      -3.060438      1.374926     -0.135408
  C      -4.222392      1.663642      0.615693
  C      -4.036854     -0.451380      6.879620
  C      -5.050668     -0.083035      7.958906
  O      -5.671257      1.202034      7.711227
  C      -6.779260      1.207246      6.938429
  O      -7.230201      0.225091      6.377833
  C      -7.421111      2.581300      6.915279
  N      -7.001101      3.439305      7.836226
  C      -7.667717      4.612294      7.944763
  N      -8.764362      4.968293      7.301974
  C      -9.195833      4.113060      6.332597
  C     -10.363848      4.446060      5.600509
  C     -10.784369      3.637644      4.567109
  C     -10.040350      2.487713      4.206496
  C      -8.916333      2.121874      4.916726
  C      -8.494538      2.896123      6.028304
  H      -3.160719      3.721627      8.031841
  H      -4.370478      2.965891      6.983028
  H      -3.462555      5.871340      6.608844
  H      -4.820984      5.345405      7.663950
  H      -8.990344      5.078494      3.401777
  H      -7.414923      6.083296     -0.773848
  H      -5.138996      6.344382     -1.786677
  H      -3.112083      6.147566     -0.348644
  H      -3.325417      5.746762      2.080701
  H      -1.946228     -1.341817      5.055482
  H      -0.374124     -1.577924      4.269768
  H      -2.753237     -2.069368      3.025832
  H      -1.269682     -1.613473      2.145148
  H      -7.367452      2.779284      2.468131
  H      -6.031754      3.197899     -1.870672
  H      -3.957323      2.656845     -3.170487
  H      -2.057740      1.505773     -2.031009
  H      -2.225521      0.871073      0.344275
  H      -4.552918     -0.461867      5.911801
  H      -3.713592     -1.492034      7.088302
  H      -5.825829     -0.861106      8.005082
  H      -4.585172      0.032489      8.947014
  H      -7.260061      5.322270      8.671805
  H     -10.887561      5.364997      5.867132
  H     -11.677011      3.901572      3.996988
  H     -10.359019      1.887406      3.353059
  H      -8.352744      1.232860      4.642485
  N      -1.877982      2.744760      3.531638
  N      -1.679076      3.369753      2.620357
97
Coordinates from ORCA-job orca E -6705.979250417524
  N      -2.554534      3.392669      6.016048
  Mo     -2.375406      1.565597      5.253724
  N      -2.879308      0.442448      6.786192
  C      -1.910118      0.261082      7.864236
  C      -1.011876      1.483521      7.947272
  N      -0.535482      1.885807      6.589985
  C      -0.151716      3.329955      6.570098
  C      -1.340639      4.191955      6.074662
  C       0.583844      1.016439      6.132606
  C       0.410353      0.812412      4.629498
  N      -0.970888      0.440101      4.427020
  H      -1.110752      4.581369      5.073226
  H      -1.477345      5.071006      6.723174
  H       0.703356      3.449462      5.893180
  H       0.184086      3.622733      7.578717
  H       1.100366      0.037038      4.257770
  H       0.640072      1.747918      4.089689
  H       0.493795      0.043378      6.634546
  H       1.554104      1.460509      6.410321
  H      -2.398945      0.129377      8.846043
  H      -1.317896     -0.661977      7.692010
  H      -1.590754      2.324554      8.347365
  H      -0.149815      1.311998      8.615230
  C      -3.570069      3.711593      7.010409
  C      -4.210033      5.085060      6.817203
  O      -5.125942      5.074092      5.705404
  C      -4.650808      5.468667      4.503452
  O      -3.495448      5.807084      4.301847
  C      -5.750084      5.472042      3.470648
  N      -6.982669      5.306324      3.939663
  C      -7.999854      5.362844      3.053774
  N      -7.922103      5.611035      1.757705
  C      -6.666662      5.754670      1.249247
  C      -6.525992      5.957345     -0.146376
  C      -5.274430      6.044596     -0.710424
  C      -4.118693      5.936884      0.098408
  C      -4.217568      5.757508      1.462042
  C      -5.493703      5.671712      2.079326
  C      -1.303269     -0.961384      4.224139
  C      -2.013623     -1.247215      2.872727
  O      -2.630525     -0.128837      2.205279
  C      -3.601296      0.583754      2.828787
  O      -3.751767      0.460030      4.113563
  C      -4.440091      1.407063      2.015678
  N      -5.533116      1.902449      2.669781
  C      -6.459829      2.513286      1.928650
  N      -6.455555      2.743721      0.616066
  C      -5.313014      2.375883     -0.045041
  C      -5.209992      2.690587     -1.420648
  C      -4.066549      2.381464     -2.134065
  C      -2.990606      1.745122     -1.489433
  C      -3.072995      1.403740     -0.146412
  C      -4.230888      1.697175      0.609409
  C      -4.032074     -0.445473      6.870297
  C      -5.050292     -0.082654      7.946133
  O      -5.668402      1.202272      7.691235
  C      -6.786613      1.204655      6.931545
  O      -7.244686      0.217322      6.383331
  C      -7.422921      2.576301      6.901719
  N      -7.015692      3.430747      7.832662
  C      -7.690047      4.598646      7.941843
  N      -8.783331      4.951739      7.293029
  C      -9.199424      4.102965      6.311229
  C     -10.362069      4.435480      5.571874
  C     -10.762952      3.637873      4.522187
  C     -10.003677      2.500876      4.155367
  C      -8.885439      2.133952      4.874450
  C      -8.485488      2.894549      6.002536
  H      -3.151927      3.688210      8.038872
  H      -4.369236      2.961629      6.981904
  H      -3.460919      5.874757      6.669514
  H      -4.829484      5.318923      7.694252
  H      -8.992426      5.174005      3.470973
  H      -7.436992      6.006076     -0.743370
  H      -5.167606      6.181123     -1.787705
  H      -3.132275      5.988184     -0.365008
  H      -3.326223      5.671561      2.077154
  H      -1.943878     -1.324932      5.042490
  H      -0.380080     -1.565911      4.245370
  H      -2.769126     -2.036230      3.013437
  H      -1.285399     -1.591629      2.128001
  H      -7.350071      2.847761      2.472020
  H      -6.060120      3.190440     -1.885558
  H      -3.996259      2.635078     -3.193555
  H      -2.083041      1.511570     -2.049041
  H      -2.231847      0.909529      0.330860
  H      -4.543796     -0.445388      5.900095
  H      -3.710542     -1.488432      7.069107
  H      -5.825879     -0.859620      7.990726
  H      -4.589643      0.035948      8.935991
  H      -7.293228      5.306714      8.676458
  H     -10.895503      5.346734      5.844138
  H     -11.650220      3.901817      3.944438
  H     -10.304676      1.910891      3.288727
  H      -8.311433      1.253773      4.595026
  N      -1.854016      2.767828      3.553297
  N      -1.650095      3.393757      2.644205
97
Coordinates from ORCA-job orca E -6705.980110434757
  N      -2.551921      3.401531      6.031686
  Mo     -2.378538      1.577528      5.262959
  N      -2.868954      0.450291      6.797201
  C      -1.894710      0.272637      7.871423
  C      -0.994891      1.494953      7.946064
  N      -0.529016      1.894501      6.583896
  C      -0.142171      3.337966      6.558319
  C      -1.338589      4.202494      6.085305
  C       0.586103      1.023296      6.117989
  C       0.402258      0.823680      4.615356
  N      -0.980613      0.453454      4.420928
  H      -1.120789      4.603147      5.085691
  H      -1.470219      5.074748      6.743884
  H       0.699813      3.455201      5.864960
  H       0.214616      3.628889      7.560299
  H       1.088783      0.048485      4.236927
  H       0.630103      1.760402      4.076951
  H       0.497012      0.049502      6.618362
  H       1.558771      1.465034      6.390822
  H      -2.379353      0.144033      8.855625
  H      -1.303381     -0.650875      7.699548
  H      -1.569495      2.337054      8.349585
  H      -0.127221      1.323860      8.606536
  C      -3.565812      3.717796      7.028904
  C      -4.205882      5.091834      6.840935
  O      -5.112014      5.082335      5.721010
  C      -4.629801      5.491541      4.527436
  O      -3.475732      5.841592      4.338819
  C      -5.718908      5.495115      3.484257
  N      -6.957857      5.355871      3.943805
  C      -7.965534      5.424307      3.047332
  N      -7.871406      5.663725      1.751277
  C      -6.608987      5.777442      1.252742
  C      -6.451266      5.964244     -0.143139
  C      -5.193105      6.014878     -0.696478
  C      -4.047469      5.887542      0.123474
  C      -4.162603      5.724919      1.487708
  C      -5.445726      5.676275      2.093795
  C      -1.316808     -0.945975      4.213977
  C      -2.039168     -1.223517      2.867377
  O      -2.660468     -0.100315      2.211802
  C      -3.629536      0.604847      2.847130
  O      -3.766955      0.476129      4.132458
  C      -4.482682      1.423893      2.044091
  N      -5.569947      1.917673      2.709789
  C      -6.511325      2.515947      1.976439
  N      -6.529958      2.727758      0.660912
  C      -5.393337      2.363875     -0.012681
  C      -5.314861      2.658734     -1.394239
  C      -4.176880      2.356937     -2.118842
  C      -3.082317      1.747690     -1.480204
  C      -3.142180      1.422021     -0.132189
  C      -4.294564      1.706693      0.634623
  C      -4.016052     -0.444573      6.883140
  C      -5.040417     -0.084586      7.953579
  O      -5.663904      1.196245      7.689738
  C      -6.774321      1.190145      6.918783
  O      -7.220212      0.199545      6.366217
  C      -7.423374      2.555043      6.886028
  N      -7.049916      3.403783      7.836104
  C      -7.743692      4.560753      7.942051
  N      -8.827920      4.904046      7.273639
  C      -9.207754      4.061742      6.271616
  C     -10.358008      4.384734      5.509406
  C     -10.717829      3.596871      4.437664
  C      -9.928555      2.480490      4.071569
  C      -8.822716      2.121616      4.813398
  C      -8.466701      2.869951      5.963803
  H      -3.146678      3.690613      8.056692
  H      -4.365424      2.968677      6.998952
  H      -3.457881      5.884505      6.704354
  H      -4.833310      5.318764      7.714174
  H      -8.964436      5.253214      3.456387
  H      -7.355271      6.027632     -0.749095
  H      -5.073401      6.137413     -1.773915
  H      -3.056423      5.909258     -0.331971
  H      -3.278999      5.624639      2.111328
  H      -1.950746     -1.312839      5.036045
  H      -0.394204     -1.551718      4.223714
  H      -2.794713     -2.011988      3.010493
  H      -1.318004     -1.564651      2.114446
  H      -7.394741      2.853151      2.529047
  H      -6.179296      3.136574     -1.854883
  H      -4.125302      2.595437     -3.182796
  H      -2.178809      1.520564     -2.048715
  H      -2.287892      0.946160      0.339908
  H      -4.525537     -0.451158      5.911890
  H      -3.687767     -1.484502      7.086066
  H      -5.812514     -0.864946      7.996741
  H      -4.585976      0.040451      8.945429
  H      -7.372498      5.266811      8.691670
  H     -10.914189      5.282186      5.781534
  H     -11.595028      3.853958      3.841989
  H     -10.195922      1.900770      3.187319
  H      -8.224788      1.257483      4.533993
  N      -1.871679      2.783560      3.562223
  N      -1.673424      3.411612      2.653281
97
Coordinates from ORCA-job orca E -6705.981224775680
  N      -2.550263      3.401210      6.045429
  Mo     -2.371529      1.581827      5.269825
  N      -2.858509      0.448536      6.801231
  C      -1.887502      0.276456      7.879474
  C      -0.989098      1.500460      7.951166
  N      -0.526931      1.897178      6.586176
  C      -0.137655      3.340952      6.557229
  C      -1.340387      4.207661      6.104832
  C       0.589354      1.025245      6.120779
  C       0.408615      0.831315      4.617046
  N      -0.973519      0.462167      4.418231
  H      -1.130986      4.627337      5.111292
  H      -1.472759      5.068190      6.778668
  H       0.693141      3.457290      5.850277
  H       0.237111      3.629345      7.553329
  H       1.096020      0.057766      4.236769
  H       0.637725      1.770318      4.082961
  H       0.497832      0.050465      6.618649
  H       1.561576      1.465597      6.397270
  H      -2.375411      0.151119      8.862415
  H      -1.294338     -0.646872      7.713007
  H      -1.563542      2.342859      8.354237
  H      -0.119213      1.332061      8.609117
  C      -3.571990      3.709043      7.037646
  C      -4.225454      5.076922      6.849421
  O      -5.122206      5.066060      5.721489
  C      -4.637228      5.498740      4.538191
  O      -3.487811      5.869854      4.362093
  C      -5.719992      5.508840      3.488293
  N      -6.964582      5.402493      3.940714
  C      -7.963889      5.492804      3.035654
  N      -7.854254      5.727479      1.740574
  C      -6.585716      5.803212      1.249814
  C      -6.412302      5.978723     -0.145493
  C      -5.149025      5.985964     -0.689681
  C      -4.013499      5.827399      0.138967
  C      -4.143423      5.678583      1.503160
  C      -5.431972      5.673083      2.099194
  C      -1.312190     -0.934392      4.199417
  C      -2.038710     -1.200466      2.852989
  O      -2.662733     -0.072479      2.207772
  C      -3.634940      0.622116      2.850577
  O      -3.764136      0.487664      4.135696
  C      -4.498766      1.438010      2.054618
  N      -5.579019      1.935033      2.729533
  C      -6.530618      2.524964      2.002058
  N      -6.569332      2.717745      0.683917
  C      -5.438814      2.352936      0.000240
  C      -5.378891      2.630813     -1.385617
  C      -4.243955      2.336188     -2.117889
  C      -3.133822      1.752920     -1.482628
  C      -3.176430      1.441535     -0.130417
  C      -4.326587      1.715471      0.643219
  C      -4.003664     -0.449265      6.884334
  C      -5.031801     -0.090419      7.951349
  O      -5.656529      1.190006      7.684196
  C      -6.771727      1.179441      6.920558
  O      -7.225469      0.184905      6.381737
  C      -7.418706      2.545040      6.879488
  N      -7.051340      3.396245      7.829622
  C      -7.745123      4.554590      7.925746
  N      -8.824774      4.894995      7.249286
  C      -9.197563      4.049745      6.246875
  C     -10.341143      4.371213      5.474448
  C     -10.691644      3.581180      4.401197
  C      -9.900411      2.463209      4.044937
  C      -8.801939      2.104778      4.797904
  C      -8.454916      2.856846      5.948431
  H      -3.157370      3.685535      8.067344
  H      -4.364179      2.952195      7.003484
  H      -3.485526      5.878968      6.724634
  H      -4.863591      5.290903      7.717719
  H      -8.969551      5.348241      3.438296
  H      -7.309350      6.065637     -0.758779
  H      -5.017760      6.097035     -1.766938
  H      -3.019391      5.813741     -0.309967
  H      -3.267730      5.556279      2.133892
  H      -1.943594     -1.308460      5.020264
  H      -0.389736     -1.540642      4.200103
  H      -2.793826     -1.989966      2.992667
  H      -1.319770     -1.535553      2.095260
  H      -7.403654      2.875004      2.562786
  H      -6.254334      3.091176     -1.843098
  H      -4.206144      2.562127     -3.185164
  H      -2.231828      1.533853     -2.056650
  H      -2.310759      0.984444      0.339254
  H      -4.510063     -0.458171      5.911530
  H      -3.672421     -1.487702      7.089581
  H      -5.803613     -0.871064      7.993160
  H      -4.581148      0.036986      8.944591
  H      -7.378441      5.263149      8.675061
  H     -10.899342      5.269586      5.739359
  H     -11.563687      3.836909      3.797465
  H     -10.159850      1.882523      3.158979
  H      -8.200908      1.240526      4.524984
  N      -1.867633      2.793875      3.574401
  N      -1.667220      3.425669      2.668423
97
Coordinates from ORCA-job orca E -6705.982255708447
  N      -2.538416      3.404429      6.053793
  Mo     -2.363308      1.586794      5.275893
  N      -2.851300      0.453284      6.807791
  C      -1.882856      0.285363      7.889144
  C      -0.981151      1.507375      7.955333
  N      -0.520377      1.896360      6.587233
  C      -0.123461      3.338278      6.551735
  C      -1.328586      4.210924      6.117541
  C       0.592797      1.018223      6.123923
  C       0.413143      0.825996      4.619812
  N      -0.970048      0.463236      4.418246
  H      -1.124804      4.645680      5.129241
  H      -1.458819      5.061778      6.804186
  H       0.696873      3.448515      5.831672
  H       0.269452      3.624963      7.541359
  H       1.097937      0.049811      4.240085
  H       0.647755      1.764371      4.086996
  H       0.495008      0.044262      6.622062
  H       1.566441      1.454174      6.402385
  H      -2.373473      0.166857      8.871553
  H      -1.291484     -0.640241      7.729441
  H      -1.552278      2.353322      8.355614
  H      -0.109999      1.339559      8.611531
  C      -3.565802      3.711476      7.040190
  C      -4.225128      5.075895      6.849039
  O      -5.117222      5.064876      5.717231
  C      -4.634001      5.518119      4.541761
  O      -3.488750      5.905007      4.372581
  C      -5.714157      5.534968      3.489413
  N      -6.961854      5.451993      3.937647
  C      -7.955210      5.556814      3.026471
  N      -7.835018      5.784764      1.731552
  C      -6.562902      5.833501      1.245718
  C      -6.378486      5.999202     -0.149198
  C      -5.111999      5.977819     -0.686143
  C      -3.984149      5.801001      0.149305
  C      -4.124781      5.663371      1.513379
  C      -5.416491      5.686270      2.101374
  C      -1.316727     -0.929638      4.191602
  C      -2.047619     -1.184839      2.845448
  O      -2.669488     -0.050949      2.208297
  C      -3.641466      0.639136      2.856685
  O      -3.762906      0.502844      4.142031
  C      -4.511509      1.454686      2.066967
  N      -5.582039      1.960200      2.751476
  C      -6.540101      2.548375      2.030930
  N      -6.598027      2.724190      0.711133
  C      -5.476676      2.351635      0.016394
  C      -5.435327      2.612701     -1.373284
  C      -4.306715      2.317881     -2.115010
  C      -3.184291      1.752887     -1.485211
  C      -3.209960      1.455547     -0.129378
  C      -4.354869      1.725777      0.653337
  C      -3.993852     -0.448169      6.890232
  C      -5.025289     -0.094043      7.955465
  O      -5.656306      1.183174      7.686201
  C      -6.776319      1.162286      6.929899
  O      -7.229880      0.161808      6.402007
  C      -7.429015      2.524163      6.879916
  N      -7.071102      3.381671      7.827922
  C      -7.767586      4.539910      7.909736
  N      -8.839669      4.875245      7.219568
  C      -9.202038      4.023236      6.218937
  C     -10.335096      4.341357      5.430302
  C     -10.673851      3.544054      4.358658
  C      -9.882990      2.419801      4.022650
  C      -8.795420      2.063782      4.792490
  C      -8.458084      2.826941      5.938330
  H      -3.154453      3.692406      8.071193
  H      -4.354297      2.950785      7.004814
  H      -3.489269      5.882551      6.729939
  H      -4.868843      5.283669      7.714467
  H      -8.965364      5.433541      3.425010
  H      -7.269943      6.100884     -0.768308
  H      -4.972543      6.079524     -1.763217
  H      -2.988388      5.763470     -0.294417
  H      -3.254931      5.528301      2.149530
  H      -1.947792     -1.305890      5.011798
  H      -0.397246     -1.540519      4.185953
  H      -2.805388     -1.972201      2.982755
  H      -1.331911     -1.518139      2.083930
  H      -7.402186      2.911784      2.599539
  H      -6.319278      3.061543     -1.825969
  H      -4.282720      2.531349     -3.185225
  H      -2.286117      1.536379     -2.066095
  H      -2.334963      1.011840      0.335650
  H      -4.498454     -0.460605      5.916493
  H      -3.657781     -1.484606      7.097589
  H      -5.794048     -0.877618      7.996486
  H      -4.577240      0.036424      8.949474
  H      -7.409377      5.253472      8.658203
  H     -10.894388      5.243067      5.681145
  H     -11.537535      3.797098      3.741989
  H     -10.133395      1.832535      3.138461
  H      -8.192890      1.196218      4.533589
  N      -1.857209      2.798946      3.582740
  N      -1.652648      3.430808      2.677539
97
Coordinates from ORCA-job orca E -6705.983180886696
  N      -2.539333      3.403267      6.068111
  Mo     -2.358040      1.591204      5.281519
  N      -2.844965      0.450749      6.809556
  C      -1.879446      0.286647      7.894150
  C      -0.980665      1.510941      7.960793
  N      -0.521303      1.899168      6.591763
  C      -0.123847      3.341430      6.555393
  C      -1.334289      4.216064      6.141351
  C       0.594184      1.022087      6.129853
  C       0.418634      0.834149      4.624780
  N      -0.963423      0.471564      4.417816
  H      -1.137378      4.672872      5.161379
  H      -1.467476      5.052196      6.845715
  H       0.686940      3.452796      5.824611
  H       0.283349      3.624741      7.540195
  H       1.105518      0.060399      4.243771
  H       0.653686      1.775057      4.096391
  H       0.495409      0.047417      6.626369
  H       1.566720      1.458390      6.411609
  H      -2.372843      0.168158      8.875147
  H      -1.285134     -0.637637      7.737226
  H      -1.553483      2.356247      8.360265
  H      -0.108855      1.345816      8.616667
  C      -3.577476      3.703763      7.044366
  C      -4.247383      5.061569      6.846488
  O      -5.130004      5.046015      5.706688
  C      -4.643838      5.518589      4.540866
  O      -3.502264      5.920196      4.381958
  C      -5.717534      5.541104      3.481510
  N      -6.969601      5.490061      3.921616
  C      -7.952971      5.615000      3.000592
  N      -7.816497      5.833249      1.706204
  C      -6.539725      5.844834      1.229419
  C      -6.338800      5.997141     -0.164544
  C      -5.068314      5.938074     -0.689635
  C      -3.952459      5.736193      0.156446
  C      -4.108833      5.613068      1.519989
  C      -5.404903      5.674286      2.095259
  C      -1.312383     -0.917566      4.174662
  C      -2.043528     -1.158573      2.825977
  O      -2.668899     -0.019689      2.200828
  C      -3.645350      0.657421      2.856330
  O      -3.758269      0.515244      4.141946
  C      -4.524996      1.470005      2.074865
  N      -5.590051      1.975415      2.768046
  C      -6.557276      2.556809      2.054116
  N      -6.632608      2.719396      0.733387
  C      -5.516023      2.349197      0.029214
  C      -5.490872      2.599835     -1.362574
  C      -4.364729      2.314832     -2.112174
  C      -3.228525      1.771909     -1.487982
  C      -3.238802      1.483141     -0.129863
  C      -4.381776      1.739952      0.659933
  C      -3.984181     -0.455293      6.890274
  C      -5.016646     -0.105049      7.955573
  O      -5.648368      1.173121      7.689351
  C      -6.773208      1.149520      6.940812
  O      -7.233208      0.146560      6.423556
  C      -7.425820      2.511425      6.887748
  N      -7.070555      3.370239      7.835377
  C      -7.763180      4.532006      7.908163
  N      -8.825716      4.871466      7.206101
  C      -9.184769      4.017518      6.205701
  C     -10.306446      4.341685      5.403802
  C     -10.642662      3.540381      4.334360
  C      -9.862711      2.403500      4.016314
  C      -8.787068      2.040970      4.799857
  C      -8.449090      2.812863      5.939591
  H      -3.173537      3.692367      8.078484
  H      -4.357888      2.934677      7.005291
  H      -3.517403      5.874463      6.734068
  H      -4.900320      5.262371      7.706340
  H      -8.969178      5.522793      3.392218
  H      -7.221371      6.118876     -0.792770
  H      -4.916770      6.027611     -1.766151
  H      -2.954712      5.666725     -0.278841
  H      -3.248206      5.460084      2.164593
  H      -1.943485     -1.302680      4.990798
  H      -0.393369     -1.529235      4.161183
  H      -2.799388     -1.949105      2.955565
  H      -1.327402     -1.481941      2.060569
  H      -7.410843      2.928888      2.629882
  H      -6.384153      3.035616     -1.810109
  H      -4.352734      2.520957     -3.184064
  H      -2.331456      1.565886     -2.074403
  H      -2.353398      1.056118      0.331254
  H      -4.487545     -0.470693      5.915881
  H      -3.643175     -1.489830      7.099286
  H      -5.785794     -0.888315      7.994228
  H      -4.569463      0.023094      8.950267
  H      -7.409271      5.244966      8.659182
  H     -10.859381      5.250545      5.642907
  H     -11.497421      3.797849      3.707123
  H     -10.111982      1.811442      3.134978
  H      -8.191541      1.164922      4.553617
  N      -1.852503      2.810353      3.595129
  N      -1.643671      3.447144      2.694229
97
Coordinates from ORCA-job orca E -6705.984013479023
  N      -2.524272      3.401572      6.072295
  Mo     -2.345155      1.590078      5.287378
  N      -2.838074      0.454057      6.818100
  C      -1.876561      0.295587      7.907428
  C      -0.973791      1.517412      7.967241
  N      -0.513321      1.893984      6.594941
  C      -0.107568      3.333946      6.548573
  C      -1.319890      4.214739      6.152663
  C       0.599673      1.008941      6.139942
  C       0.428288      0.817607      4.634893
  N      -0.954646      0.462452      4.423240
  H      -1.127475      4.688524      5.179620
  H      -1.452273      5.039088      6.871217
  H       0.691707      3.437102      5.804053
  H       0.318279      3.617340      7.525494
  H       1.112638      0.039193      4.258713
  H       0.671213      1.755809      4.105091
  H       0.493259      0.036846      6.639766
  H       1.573076      1.441639      6.424266
  H      -2.373855      0.186254      8.887481
  H      -1.284505     -0.631656      7.759878
  H      -1.543617      2.367633      8.360542
  H      -0.101892      1.354181      8.623263
  C      -3.571682      3.700461      7.039042
  C      -4.250559      5.052918      6.838992
  O      -5.129874      5.036352      5.696630
  C      -4.651883      5.536555      4.539944
  O      -3.517140      5.959310      4.386646
  C      -5.728809      5.570718      3.484469
  N      -6.980154      5.534840      3.927365
  C      -7.962983      5.679268      3.007567
  N      -7.824991      5.900370      1.714158
  C      -6.548719      5.894937      1.234791
  C      -6.346330      6.050674     -0.158368
  C      -5.076544      5.976224     -0.683877
  C      -3.963068      5.755547      0.160629
  C      -4.121125      5.629254      1.523504
  C      -5.416024      5.705625      2.098749
  C      -1.313412     -0.922367      4.172543
  C      -2.045513     -1.153302      2.822554
  O      -2.667027     -0.009219      2.203056
  C      -3.643894      0.665080      2.860859
  O      -3.750936      0.524590      4.146826
  C      -4.525533      1.477211      2.081572
  N      -5.581804      1.996662      2.778508
  C      -6.551707      2.575766      2.065916
  N      -6.641641      2.716174      0.743551
  C      -5.533190      2.332309      0.033692
  C      -5.521598      2.560039     -1.362162
  C      -4.400516      2.268565     -2.116661
  C      -3.255733      1.743608     -1.492939
  C      -3.254038      1.475078     -0.130696
  C      -4.393196      1.734218      0.663916
  C      -3.974656     -0.455390      6.898824
  C      -5.010542     -0.107604      7.961562
  O      -5.647361      1.167747      7.692195
  C      -6.777160      1.135230      6.951396
  O      -7.239548      0.126129      6.448153
  C      -7.433589      2.494237      6.890252
  N      -7.088736      3.356209      7.838869
  C      -7.782691      4.518279      7.899550
  N      -8.832382      4.858543      7.179480
  C      -9.179797      4.001576      6.177505
  C     -10.285952      4.328648      5.355975
  C     -10.611933      3.521807      4.287555
  C      -9.839016      2.374124      3.992893
  C      -8.778471      2.008795      4.795568
  C      -8.447653      2.790587      5.930583
  H      -3.173192      3.694743      8.075256
  H      -4.346313      2.925523      6.997107
  H      -3.526926      5.872099      6.731590
  H      -4.908191      5.245044      7.697107
  H      -8.980190      5.603998      3.400565
  H      -7.226858      6.187940     -0.786227
  H      -4.924026      6.067777     -1.760034
  H      -2.966778      5.672992     -0.275549
  H      -3.262205      5.462684      2.166863
  H      -1.946849     -1.307932      4.986792
  H      -0.398532     -1.540305      4.155575
  H      -2.804201     -1.941729      2.948477
  H      -1.330685     -1.475402      2.055429
  H      -7.394800      2.966580      2.644305
  H      -6.420314      2.985374     -1.808824
  H      -4.398519      2.457458     -3.191758
  H      -2.361385      1.535410     -2.082683
  H      -2.361897      1.061199      0.329521
  H      -4.475274     -0.476270      5.923028
  H      -3.629207     -1.487535      7.112596
  H      -5.777209     -0.893136      8.000173
  H      -4.565686      0.023888      8.956838
  H      -7.440864      5.231777      8.655581
  H     -10.835612      5.243320      5.579878
  H     -11.454352      3.781292      3.644704
  H     -10.080969      1.775790      3.113786
  H      -8.187114      1.125695      4.565694
  N      -1.831176      2.804978      3.602032
  N      -1.614527      3.439092      2.700637
97
Coordinates from ORCA-job orca E -6705.979539929506
  N      -2.527539      3.400888      6.065557
  Mo     -2.341381      1.587075      5.290128
  N      -2.831875      0.452893      6.825585
  C      -1.872182      0.303197      7.918458
  C      -0.966390      1.524402      7.969924
  N      -0.509819      1.893576      6.592672
  C      -0.100166      3.333002      6.534423
  C      -1.324978      4.218239      6.149763
  C       0.602218      1.004116      6.141072
  C       0.434652      0.812478      4.636114
  N      -0.947653      0.459711      4.418984
  H      -1.136685      4.703271      5.175308
  H      -1.463369      5.040225      6.875880
  H       0.693947      3.427372      5.770489
  H       0.347197      3.617150      7.512157
  H       1.116643      0.029686      4.266349
  H       0.686789      1.747185      4.105434
  H       0.489409      0.031978      6.639527
  H       1.573927      1.435525      6.431852
  H      -2.373250      0.206068      8.897712
  H      -1.283107     -0.627510      7.783480
  H      -1.532705      2.376998      8.361660
  H      -0.089786      1.363645      8.620534
  C      -3.574660      3.684118      7.042965
  C      -4.269421      5.035347      6.866967
  O      -5.152943      5.028479      5.725518
  C      -4.681166      5.567054      4.573332
  O      -3.543017      6.001805      4.424917
  C      -5.757503      5.608283      3.512870
  N      -7.021530      5.571626      3.954311
  C      -7.999418      5.711171      3.024069
  N      -7.848372      5.927406      1.723247
  C      -6.559418      5.922940      1.244359
  C      -6.341503      6.071362     -0.158812
  C      -5.057041      5.996128     -0.687180
  C      -3.944764      5.782014      0.165353
  C      -4.118944      5.662616      1.538818
  C      -5.428709      5.739828      2.118164
  C      -1.307851     -0.925398      4.174025
  C      -2.042678     -1.159986      2.825735
  O      -2.662621     -0.015196      2.205283
  C      -3.641262      0.659225      2.864546
  O      -3.749000      0.521837      4.151704
  C      -4.526757      1.467980      2.082246
  N      -5.579700      1.995243      2.783529
  C      -6.555545      2.571513      2.065541
  N      -6.657960      2.697692      0.730276
  C      -5.554588      2.303604      0.014046
  C      -5.556344      2.519271     -1.396896
  C      -4.437129      2.221299     -2.154675
  C      -3.279794      1.702916     -1.517885
  C      -3.265190      1.447807     -0.141394
  C      -4.404666      1.712268      0.655553
  C      -3.967692     -0.456476      6.910325
  C      -5.001471     -0.104072      7.972720
  O      -5.634340      1.171624      7.695496
  C      -6.764979      1.139730      6.957047
  O      -7.227936      0.129012      6.456923
  C      -7.422616      2.495256      6.896927
  N      -7.091296      3.353236      7.872068
  C      -7.792897      4.511185      7.943581
  N      -8.837415      4.851482      7.211414
  C      -9.169596      4.000255      6.178817
  C     -10.268356      4.329650      5.341923
  C     -10.576957      3.529798      4.238849
  C      -9.794443      2.386205      3.926784
  C      -8.741611      2.017952      4.746374
  C      -8.427905      2.793514      5.916352
  H      -3.169705      3.668075      8.076216
  H      -4.344336      2.902669      6.997521
  H      -3.553303      5.873864      6.775507
  H      -4.932793      5.201972      7.735252
  H      -9.027872      5.641769      3.415397
  H      -7.220696      6.202780     -0.793152
  H      -4.891698      6.082708     -1.770958
  H      -2.935937      5.699632     -0.272375
  H      -3.260776      5.502341      2.188136
  H      -1.938389     -1.310022      4.992456
  H      -0.392721     -1.543972      4.155782
  H      -2.803021     -1.946554      2.954725
  H      -1.330121     -1.485703      2.057290
  H      -7.393305      2.972490      2.650085
  H      -6.462801      2.942163     -1.850811
  H      -4.445445      2.400865     -3.241477
  H      -2.384793      1.491318     -2.108910
  H      -2.361024      1.040751      0.327793
  H      -4.470130     -0.478657      5.935327
  H      -3.622572     -1.488531      7.125404
  H      -5.769778     -0.887272      8.015473
  H      -4.555586      0.032082      8.967149
  H      -7.465840      5.220325      8.724688
  H     -10.824892      5.241136      5.579922
  H     -11.412664      3.791522      3.582280
  H     -10.022030      1.793027      3.019751
  H      -8.143209      1.138579      4.503289
  N      -1.825938      2.801595      3.606039
  N      -1.615238      3.430335      2.698682
97
Coordinates from ORCA-job orca E -6705.980428684783
  N      -2.527621      3.402850      6.078984
  Mo     -2.332132      1.590731      5.300726
  N      -2.824124      0.450831      6.831183
  C      -1.868801      0.307235      7.929962
  C      -0.968891      1.533104      7.981998
  N      -0.513640      1.900537      6.603557
  C      -0.102360      3.340375      6.545798
  C      -1.329280      4.226912      6.174593
  C       0.603440      1.012795      6.158608
  C       0.445619      0.821621      4.652614
  N      -0.935258      0.469341      4.424721
  H      -1.142258      4.731982      5.207426
  H      -1.473576      5.036426      6.917154
  H       0.687203      3.436503      5.775729
  H       0.352132      3.622199      7.521453
  H       1.131367      0.040399      4.285636
  H       0.699404      1.757612      4.124490
  H       0.489383      0.041013      6.657527
  H       1.573404      1.446077      6.454794
  H      -2.372746      0.208104      8.907974
  H      -1.273444     -0.621067      7.797362
  H      -1.539016      2.384712      8.371264
  H      -0.091838      1.377150      8.633984
  C      -3.584399      3.681420      7.049927
  C      -4.275485      5.035341      6.867704
  O      -5.139901      5.025591      5.707612
  C      -4.648629      5.569722      4.558139
  O      -3.509970      6.020511      4.424679
  C      -5.717019      5.621501      3.486921
  N      -6.980533      5.615220      3.921332
  C      -7.953642      5.774647      2.986683
  N      -7.793150      5.976247      1.684674
  C      -6.504402      5.938885      1.213437
  C      -6.278819      6.072332     -0.188485
  C      -4.997012      5.969774     -0.704067
  C      -3.894169      5.740601      0.158868
  C      -4.074475      5.632980      1.529994
  C      -5.381820      5.738844      2.095688
  C      -1.296506     -0.912421      4.163381
  C      -2.031354     -1.133739      2.812600
  O      -2.659364      0.013502      2.200566
  C      -3.642102      0.676750      2.864682
  O      -3.735884      0.534722      4.154238
  C      -4.539445      1.484277      2.090600
  N      -5.588021      2.004694      2.806433
  C      -6.580276      2.574630      2.098262
  N      -6.705677      2.698255      0.759568
  C      -5.604925      2.314623      0.028206
  C      -5.631649      2.524047     -1.389218
  C      -4.517035      2.237969     -2.164146
  C      -3.340276      1.737719     -1.538683
  C      -3.303174      1.483727     -0.156702
  C      -4.437285      1.733560      0.657430
  C      -3.955783     -0.466605      6.908275
  C      -4.997682     -0.124224      7.967328
  O      -5.642970      1.147062      7.692539
  C      -6.789176      1.101718      6.978947
  O      -7.263304      0.083497      6.502858
  C      -7.439420      2.461538      6.898621
  N      -7.088763      3.329535      7.849611
  C      -7.773369      4.498179      7.900122
  N      -8.814812      4.844020      7.166715
  C      -9.167649      3.981005      6.159377
  C     -10.266011      4.315415      5.324740
  C     -10.599884      3.499980      4.250126
  C      -9.843449      2.334415      3.962044
  C      -8.790740      1.962125      4.778221
  C      -8.450165      2.756319      5.922079
  H      -3.190153      3.666719      8.088922
  H      -4.351577      2.896496      6.997723
  H      -3.553766      5.875274      6.783905
  H      -4.954183      5.202680      7.730773
  H      -8.980869      5.726131      3.372359
  H      -7.151071      6.217569     -0.830988
  H      -4.826941      6.045079     -1.786400
  H      -2.888667      5.634538     -0.269681
  H      -3.223447      5.459515      2.187180
  H      -1.926561     -1.307479      4.978097
  H      -0.380876     -1.531119      4.137473
  H      -2.787375     -1.926070      2.935185
  H      -1.316991     -1.448555      2.041208
  H      -7.415508      2.966181      2.693717
  H      -6.553814      2.932200     -1.835323
  H      -4.544233      2.413354     -3.255985
  H      -2.448741      1.537162     -2.142903
  H      -2.386418      1.087837      0.302970
  H      -4.452933     -0.490477      5.930231
  H      -3.603493     -1.496602      7.122877
  H      -5.759831     -0.914043      8.006767
  H      -4.555400      0.014372      8.963561
  H      -7.428444      5.214571      8.658729
  H     -10.803774      5.241472      5.543406
  H     -11.436057      3.764745      3.596085
  H     -10.091510      1.727049      3.076152
  H      -8.212691      1.065774      4.554165
  N      -1.813224      2.808187      3.622776
  N      -1.590562      3.441141      2.723231
97
Coordinates from ORCA-job orca E -6705.982020000853
  N      -2.515030      3.401591      6.095622
  Mo     -2.319256      1.596622      5.312333
  N      -2.813990      0.454212      6.841213
  C      -1.861932      0.315401      7.944361
  C      -0.960797      1.541260      7.992356
  N      -0.506572      1.900064      6.610457
  C      -0.088801      3.338095      6.544727
  C      -1.321409      4.227523      6.206966
  C       0.609293      1.007192      6.170367
  C       0.454034      0.816230      4.665066
  N      -0.926811      0.472663      4.432142
  H      -1.144701      4.763419      5.256986
  H      -1.466391      5.010821      6.973727
  H       0.681661      3.430152      5.755302
  H       0.392506      3.618005      7.507638
  H       1.138268      0.032102      4.300804
  H       0.714195      1.751336      4.138000
  H       0.489885      0.037521      6.671365
  H       1.578948      1.436932      6.468900
  H      -2.369135      0.220722      8.921553
  H      -1.266372     -0.613811      7.818239
  H      -1.529555      2.395872      8.376979
  H      -0.082827      1.389158      8.643947
  C      -3.585338      3.677320      7.045878
  C      -4.278349      5.023582      6.849592
  O      -5.131304      5.015658      5.683344
  C      -4.650739      5.587531      4.546042
  O      -3.522086      6.046388      4.416579
  C      -5.720920      5.662436      3.479276
  N      -6.978919      5.707250      3.904684
  C      -7.943727      5.902281      2.966739
  N      -7.774847      6.085621      1.670992
  C      -6.493058      5.991385      1.210830
  C      -6.261775      6.102379     -0.182926
  C      -4.989593      5.944347     -0.681447
  C      -3.902692      5.682182      0.190063
  C      -4.087604      5.596401      1.552954
  C      -5.384119      5.757199      2.099455
  C      -1.299561     -0.900926      4.150079
  C      -2.036306     -1.102491      2.795962
  O      -2.665523      0.052266      2.199270
  C      -3.650591      0.702234      2.871767
  O      -3.731583      0.557111      4.165035
  C      -4.555732      1.507561      2.106569
  N      -5.592437      2.040704      2.836535
  C      -6.589800      2.608727      2.139165
  N      -6.737485      2.706844      0.801634
  C      -5.649394      2.310300      0.053208
  C      -5.697714      2.493312     -1.365299
  C      -4.592731      2.206570     -2.156598
  C      -3.404595      1.733965     -1.546594
  C      -3.348190      1.501393     -0.162738
  C      -4.472926      1.745985      0.668643
  C      -3.938144     -0.472659      6.915582
  C      -4.983221     -0.142294      7.975153
  O      -5.636758      1.127054      7.703941
  C      -6.789735      1.071794      7.000560
  O      -7.267371      0.046044      6.542219
  C      -7.443315      2.429284      6.908237
  N      -7.102816      3.305640      7.863137
  C      -7.783960      4.479526      7.890634
  N      -8.803432      4.829505      7.120492
  C      -9.144614      3.957782      6.108524
  C     -10.216871      4.299646      5.233256
  C     -10.542139      3.471230      4.159538
  C      -9.807069      2.280447      3.917288
  C      -8.780092      1.900422      4.771848
  C      -8.441607      2.716092      5.908893
  H      -3.202190      3.669761      8.089441
  H      -4.344972      2.889454      6.987753
  H      -3.564735      5.859494      6.771102
  H      -4.959327      5.187745      7.700414
  H      -8.969597      5.903304      3.344229
  H      -7.122451      6.276396     -0.832884
  H      -4.816357      6.000596     -1.757115
  H      -2.907459      5.530255     -0.225570
  H      -3.247357      5.397286      2.215656
  H      -1.931677     -1.303687      4.958981
  H      -0.388407     -1.524806      4.114667
  H      -2.792497     -1.897296      2.908473
  H      -1.322604     -1.405877      2.019348
  H      -7.410495      3.021500      2.744129
  H      -6.627718      2.884865     -1.798834
  H      -4.635654      2.362982     -3.249127
  H      -2.519383      1.537862     -2.163247
  H      -2.422657      1.126368      0.285008
  H      -4.433423     -0.501729      5.936707
  H      -3.575030     -1.498828      7.131351
  H      -5.741862     -0.936353      8.011129
  H      -4.542064     -0.005150      8.972115
  H      -7.453886      5.198773      8.660882
  H     -10.742557      5.240280      5.422176
  H     -11.357521      3.741270      3.473413
  H     -10.049893      1.659154      3.034490
  H      -8.215719      0.986960      4.579176
  N      -1.793457      2.815133      3.644787
  N      -1.555194      3.447228      2.749977
97
Coordinates from ORCA-job orca E -6705.984434105646
  N      -2.511218      3.401872      6.117070
  Mo     -2.312966      1.605173      5.322222
  N      -2.806576      0.454948      6.847028
  C      -1.855788      0.319953      7.952634
  C      -0.956803      1.548021      8.000561
  N      -0.503876      1.904624      6.617469
  C      -0.084637      3.342153      6.548552
  C      -1.323064      4.232713      6.243755
  C       0.612919      1.011493      6.177852
  C       0.458724      0.823429      4.672354
  N      -0.921734      0.483263      4.436139
  H      -1.155893      4.799119      5.310722
  H      -1.469637      4.990676      7.034425
  H       0.667723      3.435336      5.743045
  H       0.418634      3.618141      7.499925
  H       1.143699      0.040036      4.306990
  H       0.720693      1.760162      4.148572
  H       0.492420      0.042031      6.678592
  H       1.581962      1.440830      6.477680
  H      -2.364736      0.224718      8.929001
  H      -1.257275     -0.607854      7.828755
  H      -1.526824      2.402768      8.383323
  H      -0.078127      1.399047      8.651702
  C      -3.596794      3.674589      7.046161
  C      -4.290823      5.013703      6.835092
  O      -5.132520      5.004667      5.662189
  C      -4.658619      5.593126      4.538269
  O      -3.537198      6.049597      4.416093
  C      -5.728386      5.692663      3.471844
  N      -6.989306      5.793416      3.890164
  C      -7.941272      6.023198      2.942308
  N      -7.752883      6.185035      1.645006
  C      -6.468812      6.028980      1.193605
  C      -6.217418      6.112051     -0.202056
  C      -4.943666      5.890826     -0.687300
  C      -3.875453      5.594309      0.199196
  C      -4.079201      5.536888      1.564184
  C      -5.376571      5.759536      2.095065
  C      -1.300741     -0.882715      4.130101
  C      -2.036945     -1.062476      2.772759
  O      -2.670984      0.099698      2.194829
  C      -3.660857      0.731460      2.876832
  O      -3.728479      0.578113      4.170843
  C      -4.576331      1.533593      2.122445
  N      -5.603927      2.072769      2.863150
  C      -6.607951      2.637549      2.177237
  N      -6.776253      2.715435      0.844918
  C      -5.698144      2.312679      0.082722
  C      -5.765880      2.476332     -1.331765
  C      -4.667474      2.196106     -2.135714
  C      -3.467355      1.750189     -1.543252
  C      -3.393406      1.531829     -0.162518
  C      -4.510943      1.766102      0.683242
  C      -3.921952     -0.483408      6.916833
  C      -4.971147     -0.168251      7.977385
  O      -5.634721      1.098716      7.711419
  C      -6.796523      1.035043      7.018951
  O      -7.281037      0.003418      6.577875
  C      -7.448489      2.391935      6.913723
  N      -7.112101      3.271608      7.858968
  C      -7.784103      4.451561      7.862667
  N      -8.781737      4.809351      7.067778
  C      -9.117471      3.933990      6.066265
  C     -10.164136      4.286913      5.165570
  C     -10.486878      3.451832      4.109989
  C      -9.778517      2.239816      3.914826
  C      -8.776735      1.848609      4.792104
  C      -8.434788      2.677550      5.905706
  H      -3.226979      3.675495      8.095192
  H      -4.349146      2.882187      6.981194
  H      -3.583349      5.845361      6.759750
  H      -4.973877      5.177448      7.674624
  H      -8.972481      6.076731      3.314116
  H      -7.063959      6.315405     -0.864841
  H      -4.755875      5.922738     -1.764726
  H      -2.881445      5.390187     -0.207045
  H      -3.251897      5.310664      2.237539
  H      -1.934515     -1.296892      4.931393
  H      -0.392393     -1.509198      4.084434
  H      -2.790229     -1.862297      2.872633
  H      -1.322522     -1.349915      1.991163
  H      -7.416114      3.067033      2.789476
  H      -6.704221      2.851379     -1.751562
  H      -4.724276      2.339713     -3.224549
  H      -2.586539      1.563569     -2.169666
  H      -2.458788      1.177084      0.272610
  H      -4.414938     -0.516578      5.936840
  H      -3.546909     -1.505822      7.132209
  H      -5.724858     -0.968122      8.008817
  H      -4.531357     -0.033159      8.975147
  H      -7.463559      5.170601      8.633100
  H     -10.673543      5.239955      5.323443
  H     -11.282234      3.729906      3.404759
  H     -10.020947      1.610395      3.049239
  H      -8.230180      0.920794      4.632513
  N      -1.784440      2.830062      3.665917
  N      -1.532845      3.465744      2.777877
97
Coordinates from ORCA-job orca E -6705.985958410509
  N      -2.512035      3.401758      6.130143
  Mo     -2.308763      1.611624      5.322764
  N      -2.807206      0.454292      6.841269
  C      -1.861595      0.322047      7.951853
  C      -0.966417      1.552337      8.003815
  N      -0.510435      1.907719      6.622221
  C      -0.089335      3.344765      6.553654
  C      -1.328620      4.238630      6.272257
  C       0.609460      1.015233      6.187010
  C       0.462491      0.829180      4.680037
  N      -0.917146      0.490149      4.436165
  H      -1.165993      4.832184      5.352541
  H      -1.477280      4.976345      7.085562
  H       0.651461      3.439417      5.738990
  H       0.426957      3.617077      7.497783
  H       1.150054      0.048180      4.314613
  H       0.725546      1.768264      4.160550
  H       0.487132      0.045895      6.687589
  H       1.577844      1.445512      6.490352
  H      -2.374538      0.224368      8.925680
  H      -1.258597     -0.603369      7.829290
  H      -1.539685      2.406575      8.383699
  H      -0.090394      1.405372      8.657736
  C      -3.613310      3.672825      7.041819
  C      -4.312153      5.007509      6.815751
  O      -5.141732      4.988747      5.633216
  C      -4.663844      5.599854      4.521550
  O      -3.549281      6.081163      4.413927
  C      -5.723653      5.697099      3.448554
  N      -6.977407      5.824698      3.858860
  C      -7.910492      6.066686      2.898477
  N      -7.706236      6.213377      1.598918
  C      -6.429977      6.025458      1.157003
  C      -6.162362      6.090073     -0.241565
  C      -4.896644      5.837059     -0.714592
  C      -3.851936      5.526576      0.186290
  C      -4.070643      5.489138      1.554529
  C      -5.360258      5.743368      2.071917
  C      -1.299897     -0.869217      4.107555
  C      -2.029844     -1.028731      2.746816
  O      -2.664890      0.139505      2.183693
  C      -3.661217      0.756007      2.868712
  O      -3.722131      0.595851      4.157482
  C      -4.581969      1.555726      2.122527
  N      -5.604635      2.092368      2.862704
  C      -6.615384      2.649803      2.182912
  N      -6.797194      2.716050      0.858900
  C      -5.722329      2.317769      0.095089
  C      -5.800442      2.473977     -1.311173
  C      -4.702840      2.207864     -2.116030
  C      -3.493592      1.784394     -1.533459
  C      -3.409720      1.570107     -0.159996
  C      -4.525805      1.787743      0.687206
  C      -3.918484     -0.490607      6.903510
  C      -4.970119     -0.189960      7.967169
  O      -5.636845      1.078994      7.716611
  C      -6.804981      1.016969      7.038731
  O      -7.294696     -0.012257      6.603751
  C      -7.458149      2.374527      6.938508
  N      -7.118482      3.255735      7.881537
  C      -7.782863      4.440590      7.883497
  N      -8.769356      4.804928      7.084367
  C      -9.108286      3.926209      6.086454
  C     -10.142490      4.286703      5.182603
  C     -10.471919      3.444163      4.135403
  C      -9.786208      2.214190      3.954563
  C      -8.797236      1.815722      4.834704
  C      -8.442868      2.657938      5.935284
  H      -3.258226      3.685953      8.097000
  H      -4.357829      2.871309      6.972501
  H      -3.606630      5.842700      6.742068
  H      -5.004638      5.171893      7.648803
  H      -8.937628      6.146627      3.263506
  H      -6.990204      6.304887     -0.917230
  H      -4.697668      5.852342     -1.794787
  H      -2.866094      5.294185     -0.212043
  H      -3.260933      5.253000      2.239140
  H      -1.937471     -1.292733      4.898925
  H      -0.394527     -1.498239      4.055242
  H      -2.780312     -1.831323      2.832656
  H      -1.312525     -1.303511      1.965039
  H      -7.415584      3.087289      2.794789
  H      -6.744597      2.836169     -1.723374
  H      -4.766678      2.347859     -3.197830
  H      -2.612919      1.612466     -2.160005
  H      -2.468280      1.233148      0.269946
  H      -4.408991     -0.521657      5.921785
  H      -3.536683     -1.511960      7.115014
  H      -5.722613     -0.990938      7.988608
  H      -4.532339     -0.066168      8.966994
  H      -7.463171      5.158734      8.656213
  H     -10.638576      5.249924      5.333031
  H     -11.258149      3.727253      3.428532
  H     -10.035847      1.576332      3.097139
  H      -8.265881      0.875641      4.684874
  N      -1.773500      2.843190      3.673327
  N      -1.501336      3.486440      2.795953
97
Coordinates from ORCA-job orca E -6705.986508243392
  N      -2.514873      3.405032      6.143357
  Mo     -2.305693      1.620714      5.322669
  N      -2.809864      0.455919      6.834637
  C      -1.869474      0.324731      7.950301
  C      -0.977671      1.556779      8.009380
  N      -0.516434      1.914159      6.631818
  C      -0.096082      3.350848      6.565723
  C      -1.335311      4.246185      6.303601
  C       0.606846      1.023724      6.199672
  C       0.467430      0.840539      4.690287
  N      -0.912277      0.503105      4.437649
  H      -1.173400      4.861762      5.397528
  H      -1.487110      4.965137      7.135493
  H       0.634232      3.447968      5.744349
  H       0.429662      3.619808      7.503009
  H       1.157693      0.060950      4.325340
  H       0.732955      1.781612      4.174704
  H       0.482801      0.053430      6.698329
  H       1.574606      1.454643      6.508447
  H      -2.387140      0.224306      8.921285
  H      -1.262571     -0.598827      7.829079
  H      -1.554039      2.410011      8.387527
  H      -0.105467      1.409912      8.666815
  C      -3.630457      3.673921      7.036152
  C      -4.332664      5.000935      6.792762
  O      -5.144358      4.963203      5.596228
  C      -4.656334      5.576066      4.493822
  O      -3.544354      6.067938      4.398226
  C      -5.708525      5.672472      3.414689
  N      -6.960263      5.839610      3.825303
  C      -7.889041      6.107887      2.869518
  N      -7.683805      6.250580      1.580393
  C      -6.410327      6.021275      1.140340
  C      -6.145416      6.089337     -0.239703
  C      -4.881602      5.792119     -0.709303
  C      -3.835782      5.432437      0.175486
  C      -4.052255      5.394915      1.527689
  C      -5.341873      5.698852      2.043384
  C      -1.295553     -0.851147      4.088901
  C      -2.016511     -0.992912      2.724674
  O      -2.652484      0.181322      2.175278
  C      -3.656487      0.783123      2.861403
  O      -3.713319      0.613735      4.144448
  C      -4.580724      1.579974      2.121139
  N      -5.601394      2.111175      2.857659
  C      -6.617918      2.660443      2.181225
  N      -6.810955      2.715234      0.863921
  C      -5.737933      2.322303      0.101316
  C      -5.828247      2.464647     -1.301036
  C      -4.731786      2.209755     -2.105598
  C      -3.511373      1.812432     -1.526506
  C      -3.416757      1.606623     -0.157021
  C      -4.531614      1.810215      0.689507
  C      -3.917009     -0.495213      6.887970
  C      -4.972869     -0.208137      7.951766
  O      -5.642002      1.061214      7.713209
  C      -6.815094      1.002582      7.047495
  O      -7.310376     -0.022476      6.613570
  C      -7.466407      2.361852      6.953217
  N      -7.123646      3.241489      7.892726
  C      -7.780530      4.430719      7.897836
  N      -8.756789      4.804292      7.099836
  C      -9.097986      3.926304      6.105925
  C     -10.120130      4.296591      5.202191
  C     -10.452226      3.451672      4.158504
  C      -9.784559      2.207898      3.985493
  C      -8.808231      1.800458      4.866292
  C      -8.447029      2.648398      5.958015
  H      -3.290148      3.698536      8.094776
  H      -4.369711      2.865175      6.961724
  H      -3.625429      5.839806      6.726422
  H      -5.043579      5.167765      7.613926
  H      -8.916221      6.222703      3.235774
  H      -6.973200      6.342605     -0.904404
  H      -4.686323      5.810772     -1.773977
  H      -2.852718      5.161520     -0.222048
  H      -3.242945      5.123989      2.201909
  H      -1.936676     -1.284240      4.869531
  H      -0.392794     -1.481144      4.032508
  H      -2.762968     -1.799302      2.795327
  H      -1.295404     -1.254852      1.944116
  H      -7.413956      3.099959      2.792287
  H      -6.780869      2.808378     -1.710905
  H      -4.805160      2.339261     -3.185174
  H      -2.631145      1.652732     -2.152356
  H      -2.467806      1.288393      0.270922
  H      -4.403969     -0.523816      5.903922
  H      -3.529821     -1.515478      7.095745
  H      -5.723358     -1.010399      7.962777
  H      -4.538428     -0.094049      8.954039
  H      -7.459847      5.145984      8.669378
  H     -10.605191      5.267726      5.349589
  H     -11.228689      3.741770      3.450895
  H     -10.037215      1.566349      3.131786
  H      -8.289375      0.850722      4.721110
  N      -1.761372      2.861222      3.682512
  N      -1.471226      3.510402      2.814224
97
Coordinates from ORCA-job orca E -6705.986310007177
  N      -2.508716      3.400783      6.159061
  Mo     -2.305824      1.623242      5.324336
  N      -2.810335      0.456388      6.837509
  C      -1.866961      0.321226      7.947963
  C      -0.969483      1.548162      8.007617
  N      -0.505825      1.906367      6.632038
  C      -0.086134      3.341195      6.562340
  C      -1.330559      4.241854      6.325649
  C       0.612593      1.014459      6.191307
  C       0.464727      0.835372      4.681589
  N      -0.916116      0.499405      4.437228
  H      -1.175941      4.872576      5.427923
  H      -1.478064      4.946756      7.170711
  H       0.627601      3.435747      5.725357
  H       0.460067      3.606490      7.490646
  H       1.151454      0.056079      4.310454
  H       0.729467      1.777967      4.168422
  H       0.488530      0.042428      6.687390
  H       1.581898      1.443545      6.496123
  H      -2.383361      0.223046      8.918913
  H      -1.265746     -0.603684      7.825958
  H      -1.542113      2.403095      8.387608
  H      -0.098654      1.395819      8.663894
  C      -3.635736      3.670982      7.034583
  C      -4.353562      4.988630      6.785597
  O      -5.167708      4.944994      5.591611
  C      -4.696038      5.601128      4.506168
  O      -3.593234      6.127870      4.418494
  C      -5.743056      5.686879      3.425713
  N      -6.991797      5.854930      3.833501
  C      -7.907437      6.122789      2.870021
  N      -7.694639      6.271257      1.584109
  C      -6.425208      6.039879      1.147951
  C      -6.152380      6.116414     -0.228065
  C      -4.891442      5.812570     -0.695117
  C      -3.856014      5.438628      0.187726
  C      -4.080552      5.397534      1.537781
  C      -5.368410      5.709294      2.052275
  C      -1.303587     -0.850674      4.076857
  C      -2.023069     -0.977815      2.710614
  O      -2.654435      0.204125      2.175340
  C      -3.661111      0.796934      2.867373
  O      -3.719521      0.623287      4.146730
  C      -4.586048      1.592619      2.133195
  N      -5.601743      2.133019      2.864063
  C      -6.617420      2.677542      2.185868
  N      -6.818275      2.708756      0.872471
  C      -5.751230      2.304041      0.113595
  C      -5.850371      2.420765     -1.290241
  C      -4.758182      2.156724     -2.095384
  C      -3.530409      1.782513     -1.511833
  C      -3.425684      1.603619     -0.138092
  C      -4.539709      1.808644      0.704917
  C      -3.914586     -0.495719      6.897877
  C      -4.962525     -0.210663      7.968944
  O      -5.631912      1.058826      7.733021
  C      -6.806001      0.999787      7.066082
  O      -7.308387     -0.027995      6.642058
  C      -7.463214      2.354228      6.977180
  N      -7.134969      3.228393      7.917273
  C      -7.790672      4.415938      7.903502
  N      -8.742962      4.794150      7.073435
  C      -9.065934      3.922731      6.076456
  C     -10.052604      4.301692      5.124359
  C     -10.363729      3.464704      4.073893
  C      -9.717461      2.218891      3.952476
  C      -8.775954      1.802169      4.880737
  C      -8.426694      2.644731      5.965585
  H      -3.303127      3.705636      8.094373
  H      -4.367116      2.853432      6.958951
  H      -3.655787      5.839808      6.724857
  H      -5.068755      5.144616      7.606467
  H      -8.934031      6.249198      3.232488
  H      -6.971275      6.379258     -0.893066
  H      -4.690588      5.837032     -1.756672
  H      -2.876248      5.163121     -0.207774
  H      -3.279352      5.121319      2.212281
  H      -1.947412     -1.286032      4.854064
  H      -0.403439     -1.485342      4.015727
  H      -2.771321     -1.782095      2.772325
  H      -1.302537     -1.233712      1.926706
  H      -7.403035      3.138050      2.791546
  H      -6.806044      2.753349     -1.701758
  H      -4.840578      2.262008     -3.180322
  H      -2.652170      1.619856     -2.137798
  H      -2.469783      1.303613      0.293554
  H      -4.406755     -0.528498      5.916622
  H      -3.523779     -1.514359      7.108167
  H      -5.713110     -1.012153      7.983121
  H      -4.522046     -0.099282      8.968304
  H      -7.491565      5.125533      8.684511
  H     -10.525165      5.273222      5.236845
  H     -11.110644      3.761837      3.325271
  H      -9.956342      1.583212      3.098084
  H      -8.269201      0.852502      4.770234
  N      -1.759758      2.872738      3.688804
  N      -1.467646      3.525130      2.819028
97
Coordinates from ORCA-job orca E -6705.985777511252
  N      -2.482652      3.411114      6.165774
  Mo     -2.297063      1.637584      5.328522
  N      -2.810441      0.473436      6.841288
  C      -1.863836      0.318180      7.942193
  C      -0.958377      1.535669      8.012178
  N      -0.489161      1.900913      6.641014
  C      -0.069448      3.333883      6.578907
  C      -1.299525      4.235541      6.338321
  C       0.622836      1.007572      6.190315
  C       0.464267      0.828007      4.681000
  N      -0.919091      0.500254      4.445848
  H      -1.139046      4.852020      5.449240
  H      -1.434124      4.934715      7.174175
  H       0.642302      3.427621      5.754503
  H       0.465048      3.598426      7.502686
  H       1.143544      0.044170      4.307016
  H       0.732023      1.768600      4.164914
  H       0.501191      0.035386      6.686883
  H       1.594464      1.434132      6.487066
  H      -2.375935      0.210544      8.913699
  H      -1.269977     -0.606832      7.804815
  H      -1.525912      2.391053      8.399047
  H      -0.091473      1.371166      8.668865
  C      -3.608122      3.690939      7.038792
  C      -4.326807      5.014931      6.788650
  O      -5.150314      4.974662      5.606889
  C      -4.686622      5.609856      4.523680
  O      -3.580476      6.105609      4.428634
  C      -5.738063      5.715305      3.448361
  N      -6.986559      5.908580      3.859013
  C      -7.895415      6.177048      2.886879
  N      -7.676813      6.300175      1.591341
  C      -6.409506      6.048288      1.154705
  C      -6.130682      6.098024     -0.231814
  C      -4.876805      5.785974     -0.689748
  C      -3.852463      5.426119      0.209552
  C      -4.080039      5.401138      1.564323
  C      -5.360117      5.719430      2.068316
  C      -1.315272     -0.844024      4.073683
  C      -2.040564     -0.958765      2.705226
  O      -2.671217      0.225629      2.177641
  C      -3.670750      0.820814      2.877281
  O      -3.726372      0.653231      4.159012
  C      -4.591125      1.623910      2.153901
  N      -5.595415      2.182446      2.902107
  C      -6.604353      2.737628      2.236487
  N      -6.812906      2.754612      0.918543
  C      -5.757949      2.330436      0.144006
  C      -5.873377      2.415367     -1.272391
  C      -4.800353      2.119117     -2.103103
  C      -3.573549      1.750776     -1.528759
  C      -3.452159      1.602015     -0.139314
  C      -4.550421      1.829454      0.722077
  C      -3.912685     -0.478174      6.894227
  C      -4.965458     -0.196242      7.956909
  O      -5.638159      1.069026      7.711391
  C      -6.795858      1.000864      7.020056
  O      -7.275239     -0.029964      6.580449
  C      -7.478485      2.345982      6.938360
  N      -7.172968      3.229447      7.871998
  C      -7.852278      4.408085      7.861224
  N      -8.802802      4.773945      7.034504
  C      -9.102971      3.892247      6.048128
  C     -10.084925      4.257700      5.099674
  C     -10.369686      3.408808      4.053369
  C      -9.703629      2.163551      3.938939
  C      -8.766766      1.761423      4.866925
  C      -8.440620      2.617669      5.937871
  H      -3.271785      3.723002      8.097105
  H      -4.341552      2.876920      6.971472
  H      -3.629391      5.861882      6.716643
  H      -5.032618      5.179679      7.611906
  H      -8.919993      6.320995      3.247780
  H      -6.941347      6.353900     -0.908254
  H      -4.671391      5.792193     -1.759027
  H      -2.881998      5.152736     -0.174208
  H      -3.287579      5.135740      2.252564
  H      -1.959199     -1.279929      4.852785
  H      -0.417267     -1.485118      4.004628
  H      -2.790128     -1.761768      2.763394
  H      -1.322227     -1.210880      1.914692
  H      -7.380789      3.210820      2.856238
  H      -6.828942      2.743813     -1.675649
  H      -4.900627      2.188349     -3.205896
  H      -2.711307      1.562518     -2.176686
  H      -2.501552      1.297282      0.280980
  H      -4.398474     -0.510320      5.909938
  H      -3.523473     -1.495367      7.106584
  H      -5.712415     -1.000221      7.965195
  H      -4.531872     -0.083018      8.959482
  H      -7.572354      5.123162      8.633061
  H     -10.574051      5.227436      5.210969
  H     -11.111834      3.695710      3.308282
  H      -9.922967      1.517577      3.092313
  H      -8.244680      0.812936      4.763470
  N      -1.736339      2.884649      3.696189
  N      -1.436066      3.530132      2.823462
97
Coordinates from ORCA-job orca E -6705.986638556185
  N      -2.489649      3.414856      6.167951
  Mo     -2.311891      1.636498      5.335279
  N      -2.812125      0.472466      6.851630
  C      -1.850748      0.308590      7.937657
  C      -0.947960      1.528493      8.008491
  N      -0.487771      1.905978      6.636444
  C      -0.077829      3.341761      6.582635
  C      -1.305224      4.236522      6.333105
  C       0.625395      1.021364      6.172783
  C       0.449970      0.833935      4.667335
  N      -0.933302      0.501285      4.450823
  H      -1.140488      4.839446      5.442766
  H      -1.438338      4.939822      7.158047
  H       0.640458      3.445677      5.771012
  H       0.437317      3.605753      7.509994
  H       1.127954      0.049852      4.289468
  H       0.706541      1.772982      4.143049
  H       0.520499      0.049361      6.673534
  H       1.596697      1.456030      6.453789
  H      -2.347992      0.186227      8.915266
  H      -1.255265     -0.612034      7.780906
  H      -1.516963      2.379328      8.404867
  H      -0.075300      1.361314      8.661555
  C      -3.611716      3.705382      7.044945
  C      -4.312509      5.043665      6.793530
  O      -5.128765      5.013588      5.602820
  C      -4.641113      5.616556      4.506338
  O      -3.522419      6.085320      4.413413
  C      -5.692425      5.742500      3.420033
  N      -6.940280      5.943272      3.824144
  C      -7.855280      6.219782      2.848438
  N      -7.642091      6.332877      1.549409
  C      -6.373454      6.073847      1.117471
  C      -6.095027      6.101349     -0.278209
  C      -4.836643      5.776387     -0.731056
  C      -3.808833      5.428887      0.183913
  C      -4.037690      5.422793      1.547534
  C      -5.318637      5.746404      2.040770
  C      -1.325370     -0.845297      4.086532
  C      -2.062950     -0.966529      2.719257
  O      -2.703837      0.213396      2.185471
  C      -3.697307      0.814983      2.886286
  O      -3.744620      0.650990      4.178605
  C      -4.618506      1.618898      2.157250
  N      -5.631583      2.157137      2.900928
  C      -6.640967      2.712607      2.231446
  N      -6.840052      2.755403      0.915552
  C      -5.774729      2.353869      0.149441
  C      -5.878104      2.467257     -1.253218
  C      -4.795452      2.194320     -2.070803
  C      -3.576542      1.809061     -1.503754
  C      -3.469639      1.625523     -0.129892
  C      -4.569909      1.842576      0.726010
  C      -3.909947     -0.482444      6.911964
  C      -4.957379     -0.205988      7.980956
  O      -5.644933      1.052898      7.740739
  C      -6.804745      0.971837      7.052822
  O      -7.273348     -0.064729      6.612016
  C      -7.486814      2.318160      6.953104
  N      -7.167670      3.216470      7.875355
  C      -7.839771      4.398786      7.844654
  N      -8.792027      4.759228      7.007312
  C      -9.109012      3.861297      6.036051
  C     -10.101446      4.217633      5.090150
  C     -10.413400      3.350650      4.070832
  C      -9.759146      2.096936      3.971029
  C      -8.808071      1.705595      4.891436
  C      -8.459075      2.578581      5.945756
  H      -3.273960      3.729908      8.103844
  H      -4.353640      2.900462      6.981121
  H      -3.598254      5.878189      6.716566
  H      -5.018911      5.225743      7.616817
  H      -8.875752      6.355135      3.202311
  H      -6.907644      6.349887     -0.966633
  H      -4.627900      5.759306     -1.811932
  H      -2.833727      5.143479     -0.197200
  H      -3.242348      5.157628      2.246461
  H      -1.964019     -1.284129      4.875732
  H      -0.420874     -1.482110      4.014507
  H      -2.810718     -1.775499      2.786333
  H      -1.346518     -1.216730      1.922880
  H      -7.432237      3.150536      2.847043
  H      -6.832260      2.798841     -1.653616
  H      -4.882444      2.293677     -3.156554
  H      -2.709303      1.635287     -2.142447
  H      -2.525947      1.308888      0.287441
  H      -4.402247     -0.515528      5.931976
  H      -3.515060     -1.497988      7.120784
  H      -5.697934     -1.016184      7.995786
  H      -4.516110     -0.090042      8.980168
  H      -7.544662      5.125569      8.599931
  H     -10.581079      5.193962      5.189026
  H     -11.165920      3.630607      3.333204
  H      -9.999518      1.436212      3.144157
  H      -8.298527      0.749282      4.805079
  N      -1.761379      2.877560      3.706304
  N      -1.473580      3.521884      2.831420
97
Coordinates from ORCA-job orca E -6705.987086213626
  N      -2.491295      3.412114      6.174885
  Mo     -2.303750      1.630602      5.343309
  N      -2.806901      0.466972      6.859781
  C      -1.849634      0.313430      7.953571
  C      -0.947254      1.535224      8.019429
  N      -0.485444      1.904688      6.646609
  C      -0.071445      3.338557      6.583052
  C      -1.309256      4.240312      6.351327
  C       0.627623      1.016758      6.190992
  C       0.460579      0.826805      4.684227
  N      -0.923376      0.497135      4.459830
  H      -1.145610      4.869407      5.460649
  H      -1.450690      4.935078      7.198439
  H       0.638933      3.436843      5.749628
  H       0.467464      3.602301      7.511108
  H       1.137830      0.039194      4.312799
  H       0.724578      1.762979      4.158355
  H       0.516899      0.045963      6.693065
  H       1.599198      1.450153      6.478160
  H      -2.351490      0.200684      8.930921
  H      -1.252611     -0.610560      7.808480
  H      -1.516198      2.388475      8.409766
  H      -0.075573      1.372198      8.675060
  C      -3.617306      3.706339      7.039961
  C      -4.294065      5.041484      6.778315
  O      -5.113097      5.031395      5.589191
  C      -4.628473      5.640627      4.493725
  O      -3.511318      6.110996      4.399136
  C      -5.680715      5.765232      3.416494
  N      -6.920217      5.965283      3.828772
  C      -7.842542      6.232589      2.866187
  N      -7.643073      6.333946      1.570129
  C      -6.380882      6.073552      1.128464
  C      -6.114116      6.078519     -0.268380
  C      -4.859939      5.743774     -0.735880
  C      -3.825049      5.410114      0.166549
  C      -4.044779      5.428642      1.533679
  C      -5.321118      5.761558      2.040992
  C      -1.315741     -0.849436      4.094246
  C      -2.043298     -0.968532      2.725782
  O      -2.683872      0.212413      2.192877
  C      -3.683312      0.810769      2.891124
  O      -3.729779      0.646853      4.181864
  C      -4.613258      1.612113      2.164267
  N      -5.622289      2.149666      2.922580
  C      -6.647162      2.703711      2.261449
  N      -6.864212      2.749570      0.940402
  C      -5.802582      2.350942      0.159058
  C      -5.918955      2.483895     -1.237413
  C      -4.834294      2.227709     -2.058935
  C      -3.602036      1.832250     -1.507311
  C      -3.482561      1.626780     -0.141477
  C      -4.580909      1.837807      0.725927
  C      -3.904847     -0.488932      6.917409
  C      -4.959324     -0.205401      7.977400
  O      -5.651602      1.047480      7.721173
  C      -6.815501      0.956345      7.042470
  O      -7.291976     -0.085884      6.618773
  C      -7.488508      2.304695      6.923816
  N      -7.166439      3.197187      7.851768
  C      -7.829700      4.381519      7.819699
  N      -8.779608      4.748216      6.983252
  C      -9.099813      3.856357      6.004230
  C     -10.095201      4.219835      5.071525
  C     -10.415584      3.360761      4.056143
  C      -9.759730      2.108099      3.930732
  C      -8.803652      1.710240      4.832694
  C      -8.455087      2.573555      5.903919
  H      -3.287888      3.730874      8.100055
  H      -4.366623      2.910285      6.964685
  H      -3.573925      5.847188      6.700231
  H      -4.983596      5.235656      7.590698
  H      -8.858796      6.367727      3.229207
  H      -6.930979      6.313971     -0.947568
  H      -4.659859      5.708400     -1.817790
  H      -2.849184      5.110283     -0.228773
  H      -3.244249      5.171045      2.221997
  H      -1.957296     -1.287191      4.877041
  H      -0.415166     -1.487587      4.026672
  H      -2.787792     -1.779088      2.785863
  H      -1.323016     -1.216364      1.934836
  H      -7.434320      3.140865      2.896691
  H      -6.881610      2.824164     -1.623693
  H      -4.926029      2.354357     -3.129511
  H      -2.732212      1.672837     -2.148280
  H      -2.525122      1.309488      0.269319
  H      -4.391872     -0.526125      5.934304
  H      -3.511541     -1.503567      7.132378
  H      -5.695653     -1.019226      7.997095
  H      -4.522652     -0.075773      8.977700
  H      -7.533377      5.103975      8.585532
  H     -10.572557      5.195891      5.183631
  H     -11.171694      3.647168      3.333466
  H     -10.002771      1.454087      3.098894
  H      -8.296297      0.754024      4.732116
  N      -1.743788      2.870867      3.715886
  N      -1.446909      3.512880      2.842769
97
Coordinates from ORCA-job orca E -6705.986180740744
  N      -2.502064      3.408871      6.163815
  Mo     -2.301987      1.624495      5.337117
  N      -2.805803      0.464673      6.856805
  C      -1.850627      0.328039      7.958910
  C      -0.951368      1.555847      8.013351
  N      -0.490746      1.911681      6.636115
  C      -0.073431      3.346023      6.556244
  C      -1.325845      4.252613      6.349115
  C       0.623648      1.018322      6.193649
  C       0.463717      0.816161      4.688677
  N      -0.920272      0.487964      4.459858
  H      -1.167467      4.917253      5.460400
  H      -1.479238      4.935404      7.223445
  H       0.624898      3.440921      5.698918
  H       0.491971      3.611621      7.480670
  H       1.140101      0.023484      4.327961
  H       0.734412      1.746276      4.156468
  H       0.508958      0.052483      6.703178
  H       1.595040      1.453434      6.482579
  H      -2.355773      0.227300      8.936871
  H      -1.249042     -0.598860      7.828738
  H      -1.522582      2.411957      8.393209
  H      -0.078091      1.403144      8.670997
  C      -3.641931      3.686972      7.028605
  C      -4.327175      5.020819      6.774104
  O      -5.131770      4.999194      5.567160
  C      -4.635400      5.620444      4.478935
  O      -3.517060      6.102207      4.397853
  C      -5.681100      5.744378      3.391605
  N      -6.935268      5.956720      3.809061
  C      -7.856440      6.234959      2.844326
  N      -7.641198      6.334417      1.538846
  C      -6.365334      6.067366      1.094319
  C      -6.093960      6.101037     -0.294408
  C      -4.840244      5.797683     -0.746307
  C      -3.805487      5.455810      0.158190
  C      -4.026992      5.439051      1.514513
  C      -5.309506      5.753970      2.015048
  C      -1.318587     -0.856585      4.094643
  C      -2.034160     -0.975219      2.725642
  O      -2.672118      0.205903      2.190656
  C      -3.676196      0.802762      2.882329
  O      -3.723524      0.638701      4.168404
  C      -4.607594      1.603800      2.152014
  N      -5.611811      2.148724      2.909135
  C      -6.631989      2.714630      2.255624
  N      -6.846230      2.769985      0.946298
  C      -5.795394      2.351692      0.156188
  C      -5.910240      2.489332     -1.233954
  C      -4.833108      2.214884     -2.063167
  C      -3.609851      1.797688     -1.525149
  C      -3.489743      1.594026     -0.162422
  C      -4.580541      1.823867      0.713002
  C      -3.903874     -0.491859      6.918541
  C      -4.951062     -0.213260      7.990614
  O      -5.649308      1.040346      7.744343
  C      -6.829020      0.948674      7.087395
  O      -7.310779     -0.093775      6.671403
  C      -7.496784      2.298077      6.966055
  N      -7.172983      3.186353      7.897402
  C      -7.832147      4.370484      7.866959
  N      -8.777610      4.740803      7.028837
  C      -9.097030      3.853364      6.040841
  C     -10.081865      4.221560      5.091726
  C     -10.400697      3.366259      4.061467
  C      -9.755907      2.113012      3.941254
  C      -8.809650      1.711064      4.858945
  C      -8.460668      2.570778      5.943175
  H      -3.325145      3.707285      8.094663
  H      -4.386058      2.879319      6.938480
  H      -3.604805      5.847098      6.715403
  H      -5.041007      5.200077      7.589298
  H      -8.892716      6.399996      3.221578
  H      -6.912622      6.347784     -0.972230
  H      -4.644483      5.803898     -1.809620
  H      -2.829922      5.184516     -0.223989
  H      -3.228442      5.182463      2.207206
  H      -1.966721     -1.288471      4.867993
  H      -0.425834     -1.498781      4.035859
  H      -2.777334     -1.785282      2.779657
  H      -1.309898     -1.223185      1.943930
  H      -7.411198      3.165333      2.892547
  H      -6.863617      2.849960     -1.608219
  H      -4.923489      2.344720     -3.128505
  H      -2.745823      1.622150     -2.173246
  H      -2.538229      1.262335      0.239707
  H      -4.398340     -0.524263      5.938983
  H      -3.508002     -1.508747      7.125612
  H      -5.685489     -1.029623      8.017004
  H      -4.505934     -0.084699      8.987033
  H      -7.543383      5.088010      8.652194
  H     -10.550449      5.198144      5.196984
  H     -11.145463      3.656509      3.315908
  H      -9.996146      1.461479      3.092770
  H      -8.307381      0.753568      4.755431
  N      -1.722988      2.852767      3.709490
  N      -1.409870      3.486486      2.836614
97
Coordinates from ORCA-job orca E -6705.986005815444
  N      -2.494530      3.415795      6.163851
  Mo     -2.297093      1.637063      5.333872
  N      -2.808638      0.473843      6.848601
  C      -1.857749      0.336751      7.955342
  C      -0.959772      1.565621      8.012060
  N      -0.496328      1.915927      6.634659
  C      -0.071169      3.348801      6.553787
  C      -1.319508      4.257383      6.356721
  C       0.616807      1.017144      6.199763
  C       0.463250      0.813709      4.694340
  N      -0.921926      0.494245      4.457479
  H      -1.163163      4.932185      5.478306
  H      -1.470538      4.927154      7.238669
  H       0.621560      3.441685      5.694585
  H       0.499679      3.614774      7.472465
  H       1.137288      0.017321      4.338355
  H       0.742687      1.741815      4.162539
  H       0.496011      0.053885      6.711702
  H       1.589243      1.448463      6.491636
  H      -2.365875      0.234776      8.931918
  H      -1.253721     -0.590003      7.825674
  H      -1.532228      2.422940      8.387040
  H      -0.088968      1.415198      8.672624
  C      -3.637085      3.683435      7.033224
  C      -4.325719      5.023588      6.790735
  O      -5.120442      4.998702      5.576712
  C      -4.626775      5.640458      4.492000
  O      -3.515459      6.129825      4.407680
  C      -5.671776      5.765091      3.409224
  N      -6.910122      5.967795      3.813316
  C      -7.827555      6.249403      2.849586
  N      -7.621663      6.358836      1.558769
  C      -6.360101      6.096784      1.126627
  C      -6.089861      6.120610     -0.258568
  C      -4.829113      5.768501     -0.725895
  C      -3.794384      5.406266      0.169371
  C      -4.021165      5.418218      1.532860
  C      -5.306678      5.771535      2.042008
  C      -1.332071     -0.842669      4.078629
  C      -2.040320     -0.947306      2.707404
  O      -2.674229      0.238089      2.181562
  C      -3.677831      0.831859      2.874001
  O      -3.724232      0.664901      4.154631
  C      -4.605474      1.636803      2.147331
  N      -5.608638      2.179166      2.894917
  C      -6.622447      2.746320      2.241680
  N      -6.831639      2.800391      0.942076
  C      -5.785807      2.375165      0.155890
  C      -5.913769      2.474061     -1.252399
  C      -4.851851      2.171260     -2.096308
  C      -3.626957      1.776928     -1.546505
  C      -3.495609      1.609718     -0.165860
  C      -4.578902      1.850289      0.712033
  C      -3.905379     -0.485938      6.902677
  C      -4.951835     -0.219322      7.981023
  O      -5.650410      1.037138      7.747727
  C      -6.829684      0.948559      7.093042
  O      -7.306080     -0.091396      6.672431
  C      -7.504878      2.296075      6.979007
  N      -7.185179      3.192341      7.906225
  C      -7.850661      4.376107      7.875677
  N      -8.791597      4.741952      7.031988
  C      -9.105578      3.844900      6.047595
  C     -10.077800      4.206756      5.074497
  C     -10.389188      3.337343      4.042003
  C      -9.757576      2.076459      3.960983
  C      -8.823458      1.681698      4.903680
  C      -8.471984      2.557517      5.968228
  H      -3.325224      3.692666      8.104848
  H      -4.377600      2.872579      6.934391
  H      -3.604899      5.867034      6.742245
  H      -5.053893      5.189632      7.612374
  H      -8.849259      6.405633      3.212173
  H      -6.905748      6.377463     -0.934830
  H      -4.628123      5.750056     -1.796406
  H      -2.813107      5.090333     -0.228401
  H      -3.221406      5.140929      2.216501
  H      -1.986974     -1.272228      4.841816
  H      -0.448005     -1.492373      4.019259
  H      -2.784152     -1.755060      2.750363
  H      -1.313756     -1.190359      1.929062
  H      -7.401117      3.193247      2.863409
  H      -6.870574      2.816248     -1.637375
  H      -4.961477      2.251549     -3.191250
  H      -2.775340      1.578164     -2.207291
  H      -2.549650      1.281234      0.236165
  H      -4.400724     -0.510332      5.923084
  H      -3.506609     -1.504704      7.099548
  H      -5.686442     -1.036403      8.001443
  H      -4.506005     -0.099620      8.977717
  H      -7.570649      5.097660      8.663957
  H     -10.541371      5.188645      5.157816
  H     -11.121226      3.621436      3.269674
  H      -9.996656      1.413386      3.121301
  H      -8.324826      0.717695      4.819657
  N      -1.706730      2.866071      3.710684
  N      -1.376532      3.499787      2.844237
97
Coordinates from ORCA-job orca E -6705.986501456976
  N      -2.495474      3.409487      6.181000
  Mo     -2.307042      1.636881      5.343189
  N      -2.814143      0.466675      6.856845
  C      -1.856880      0.317617      7.953147
  C      -0.956270      1.543006      8.017046
  N      -0.492462      1.905274      6.642648
  C      -0.073720      3.337849      6.568451
  C      -1.318659      4.238635      6.370749
  C       0.618718      1.011329      6.192428
  C       0.455479      0.817706      4.685659
  N      -0.930124      0.496917      4.457108
  H      -1.163754      4.888930      5.501124
  H      -1.459994      4.905563      7.231481
  H       0.612926      3.431925      5.713598
  H       0.493269      3.603190      7.479766
  H       1.128512      0.022906      4.321805
  H       0.732283      1.749119      4.157774
  H       0.502072      0.043097      6.697121
  H       1.590645      1.442371      6.481832
  H      -2.360049      0.207788      8.930136
  H      -1.257789     -0.607122      7.813090
  H      -1.527636      2.397860      8.399757
  H      -0.084974      1.385193      8.674766
  C      -3.635688      3.686507      7.035521
  C      -4.320745      5.018895      6.787883
  O      -5.126748      5.005446      5.588896
  C      -4.649515      5.665676      4.512104
  O      -3.535849      6.137517      4.422580
  C      -5.699601      5.800119      3.432863
  N      -6.940204      6.018471      3.838308
  C      -7.854186      6.293043      2.865803
  N      -7.646904      6.381327      1.567876
  C      -6.385520      6.108822      1.137063
  C      -6.117633      6.122253     -0.248431
  C      -4.862528      5.774581     -0.704855
  C      -3.830671      5.424867      0.199389
  C      -4.051163      5.434027      1.555701
  C      -5.331582      5.786366      2.056733
  C      -1.337577     -0.839566      4.075686
  C      -2.053973     -0.938450      2.703357
  O      -2.689675      0.250876      2.187220
  C      -3.692042      0.841659      2.885911
  O      -3.737151      0.673505      4.170489
  C      -4.618286      1.641716      2.155185
  N      -5.627500      2.175637      2.882695
  C      -6.646597      2.718944      2.200825
  N      -6.861310      2.743024      0.887747
  C      -5.802838      2.336459      0.133912
  C      -5.933763      2.407568     -1.281639
  C      -4.856724      2.128447     -2.093682
  C      -3.613826      1.785733     -1.504976
  C      -3.484940      1.632189     -0.124092
  C      -4.583705      1.848202      0.723976
  C      -3.908395     -0.493731      6.915002
  C      -4.951965     -0.222760      7.991232
  O      -5.635214      1.037444      7.752213
  C      -6.796553      0.957371      7.075121
  O      -7.277056     -0.082627      6.654960
  C      -7.469768      2.304069      6.959405
  N      -7.155300      3.206551      7.885575
  C      -7.818953      4.393150      7.844319
  N      -8.743961      4.761701      6.980667
  C      -9.052954      3.859237      6.001793
  C     -10.009933      4.224319      5.020254
  C     -10.317641      3.346284      4.001626
  C      -9.701513      2.072377      3.948492
  C      -8.782482      1.675066      4.900542
  C      -8.429358      2.562174      5.943343
  H      -3.319863      3.697520      8.103049
  H      -4.376717      2.885347      6.939380
  H      -3.607924      5.847791      6.733368
  H      -5.029465      5.187798      7.602930
  H      -8.871153      6.458335      3.221528
  H      -6.932229      6.375207     -0.929904
  H      -4.663522      5.752233     -1.774239
  H      -2.859232      5.126152     -0.182754
  H      -3.253501      5.169286      2.247240
  H      -1.989972     -1.275935      4.845590
  H      -0.447733     -1.488337      4.008685
  H      -2.799316     -1.747915      2.745587
  H      -1.329419     -1.175118      1.915803
  H      -7.432046      3.154384      2.799431
  H      -6.906271      2.708371     -1.697810
  H      -4.967691      2.187784     -3.194275
  H      -2.748510      1.612234     -2.138516
  H      -2.522532      1.341600      0.305288
  H      -4.405603     -0.522114      5.936375
  H      -3.509541     -1.511012      7.115700
  H      -5.692906     -1.032670      8.007888
  H      -4.507174     -0.107202      8.988590
  H      -7.545351      5.117277      8.621915
  H     -10.467118      5.214772      5.093118
  H     -11.039954      3.632554      3.232492
  H      -9.942710      1.401970      3.132806
  H      -8.295601      0.702708      4.840902
  N      -1.737000      2.887665      3.729448
  N      -1.427106      3.533685      2.860949
97
Coordinates from ORCA-job orca E -6705.987173752562
  N      -2.479925      3.416807      6.187328
  Mo     -2.302143      1.644422      5.349708
  N      -2.808885      0.477166      6.864320
  C      -1.847584      0.320952      7.953420
  C      -0.946612      1.543517      8.020700
  N      -0.481325      1.909379      6.649141
  C      -0.066860      3.341401      6.578772
  C      -1.301062      4.237903      6.371802
  C       0.627263      1.017826      6.192067
  C       0.455197      0.821310      4.685631
  N      -0.931502      0.499460      4.466546
  H      -1.145289      4.870234      5.504986
  H      -1.431950      4.906052      7.220174
  H       0.621417      3.436749      5.736715
  H       0.486512      3.609751      7.487350
  H       1.126318      0.027557      4.317366
  H       0.726504      1.752978      4.155313
  H       0.516804      0.049921      6.699020
  H       1.600852      1.450456      6.472420
  H      -2.345361      0.204211      8.931979
  H      -1.250182     -0.601536      7.803133
  H      -1.517464      2.397533      8.406572
  H      -0.078666      1.381495      8.680204
  C      -3.616460      3.703292      7.041560
  C      -4.316500      5.033989      6.780845
  O      -5.126759      5.003875      5.590269
  C      -4.645006      5.664093      4.513604
  O      -3.534141      6.173995      4.431721
  C      -5.688402      5.790305      3.431099
  N      -6.925915      6.028277      3.840322
  C      -7.834525      6.308157      2.870183
  N      -7.626314      6.388706      1.574183
  C      -6.367426      6.093053      1.138603
  C      -6.095992      6.089300     -0.248800
  C      -4.846802      5.721576     -0.706549
  C      -3.822013      5.365746      0.196285
  C      -4.043665      5.387393      1.551159
  C      -5.317773      5.757774      2.051770
  C      -1.339377     -0.835435      4.076742
  C      -2.066227     -0.927962      2.704102
  O      -2.707296      0.259779      2.192207
  C      -3.705289      0.848751      2.899127
  O      -3.742544      0.686007      4.188375
  C      -4.637992      1.649087      2.181770
  N      -5.629422      2.209002      2.947476
  C      -6.651863      2.762428      2.288478
  N      -6.888013      2.771203      0.961958
  C      -5.843036      2.350147      0.177533
  C      -5.978232      2.444031     -1.224177
  C      -4.906931      2.171928     -2.050094
  C      -3.667541      1.805497     -1.495124
  C      -3.531703      1.631552     -0.126042
  C      -4.618820      1.854061      0.743567
  C      -3.898744     -0.488304      6.918877
  C      -4.949467     -0.221598      7.988215
  O      -5.645861      1.030324      7.741248
  C      -6.799727      0.939750      7.051675
  O      -7.268219     -0.101661      6.625291
  C      -7.483249      2.282557      6.935095
  N      -7.180171      3.180697      7.859624
  C      -7.844855      4.365342      7.806788
  N      -8.760312      4.734829      6.932360
  C      -9.059788      3.836380      5.958087
  C     -10.008677      4.203673      4.972831
  C     -10.303556      3.331505      3.949303
  C      -9.678563      2.060368      3.886039
  C      -8.768700      1.661790      4.846299
  C      -8.432059      2.542645      5.903250
  H      -3.294263      3.726628      8.104402
  H      -4.354518      2.899000      6.963791
  H      -3.607085      5.864777      6.710162
  H      -5.026805      5.214480      7.594052
  H      -8.844925      6.477977      3.224474
  H      -6.904622      6.345890     -0.929501
  H      -4.644002      5.680244     -1.781386
  H      -2.854963      5.049874     -0.187576
  H      -3.251937      5.117214      2.241357
  H      -1.987938     -1.277090      4.853076
  H      -0.445529     -1.483937      3.999262
  H      -2.810255     -1.740147      2.748148
  H      -1.344534     -1.159636      1.908069
  H      -7.419613      3.228198      2.927239
  H      -6.944313      2.769257     -1.611042
  H      -5.015355      2.263543     -3.129102
  H      -2.807067      1.638331     -2.138683
  H      -2.569030      1.331585      0.285833
  H      -4.389987     -0.522237      5.937255
  H      -3.496518     -1.502557      7.124756
  H      -5.681821     -1.039869      8.005133
  H      -4.509308     -0.097165      8.986526
  H      -7.572319      5.087179      8.566667
  H     -10.470781      5.191501      5.047868
  H     -11.020504      3.620548      3.182208
  H      -9.906017      1.393775      3.056880
  H      -8.278633      0.693122      4.786944
  N      -1.729941      2.887860      3.732841
  N      -1.411270      3.529260      2.864223
97
Coordinates from ORCA-job orca E -6705.988110240331
  N      -2.481686      3.415220      6.185890
  Mo     -2.296431      1.638344      5.348217
  N      -2.803973      0.476104      6.867047
  C      -1.839737      0.319382      7.953028
  C      -0.935517      1.539535      8.017367
  N      -0.472272      1.907065      6.645421
  C      -0.061474      3.340191      6.574575
  C      -1.305028      4.247972      6.388858
  C       0.637547      1.017742      6.187141
  C       0.462618      0.813688      4.682480
  N      -0.924102      0.489897      4.470399
  H      -1.145146      4.923214      5.521559
  H      -1.449451      4.904242      7.274818
  H       0.620757      3.439901      5.720764
  H       0.504195      3.601572      7.486331
  H       1.131324      0.016913      4.317162
  H       0.733526      1.741636      4.145894
  H       0.532212      0.050606      6.697237
  H       1.611102      1.455525      6.462636
  H      -2.334530      0.205150      8.933569
  H      -1.245087     -0.604665      7.801794
  H      -1.504269      2.393781      8.406297
  H      -0.066196      1.374615      8.674942
  C      -3.630523      3.701710      7.034296
  C      -4.317502      5.038029      6.768310
  O      -5.122428      5.013679      5.566419
  C      -4.624818      5.629539      4.491867
  O      -3.502372      6.100281      4.418236
  C      -5.665897      5.775142      3.404896
  N      -6.907863      6.007245      3.811427
  C      -7.816557      6.295756      2.837722
  N      -7.606297      6.391926      1.541816
  C      -6.342067      6.105150      1.108121
  C      -6.065946      6.112894     -0.283257
  C      -4.816105      5.765769     -0.733605
  C      -3.791243      5.411182      0.177516
  C      -4.020200      5.423432      1.538843
  C      -5.293630      5.768453      2.029091
  C      -1.330990     -0.845976      4.083819
  C      -2.053302     -0.939487      2.710203
  O      -2.695210      0.247429      2.194580
  C      -3.695050      0.838152      2.897884
  O      -3.735760      0.676724      4.185646
  C      -4.630145      1.640933      2.180377
  N      -5.623664      2.190215      2.948328
  C      -6.648630      2.757246      2.305253
  N      -6.879981      2.801572      0.996108
  C      -5.841013      2.375794      0.197532
  C      -5.982324      2.488108     -1.198287
  C      -4.923005      2.196299     -2.048488
  C      -3.687010      1.796624     -1.519769
  C      -3.539002      1.618799     -0.145898
  C      -4.616800      1.855906      0.742658
  C      -3.900297     -0.478563      6.931656
  C      -4.942394     -0.196065      8.004025
  O      -5.649204      1.048109      7.744327
  C      -6.818195      0.937228      7.073593
  O      -7.286324     -0.114577      6.665378
  C      -7.505126      2.276578      6.939676
  N      -7.205626      3.178205      7.871590
  C      -7.874548      4.357924      7.817161
  N      -8.794603      4.719472      6.943562
  C      -9.090536      3.817304      5.959883
  C     -10.050328      4.176687      4.988200
  C     -10.357702      3.303639      3.984439
  C      -9.724362      2.038885      3.908111
  C      -8.797250      1.647963      4.841384
  C      -8.457890      2.528764      5.899660
  H      -3.321811      3.723410      8.100994
  H      -4.373758      2.895196      6.944965
  H      -3.593183      5.861817      6.703678
  H      -5.032974      5.228475      7.578710
  H      -8.837788      6.470156      3.197441
  H      -6.874025      6.365835     -0.970194
  H      -4.610192      5.734958     -1.810310
  H      -2.815911      5.099962     -0.206434
  H      -3.229244      5.151831      2.235601
  H      -1.981200     -1.286115      4.860387
  H      -0.437170     -1.495404      4.010241
  H      -2.795644     -1.753199      2.752877
  H      -1.328843     -1.171139      1.917524
  H      -7.416471      3.213799      2.951369
  H      -6.945705      2.836486     -1.564529
  H      -5.038111      2.297790     -3.124653
  H      -2.836880      1.608773     -2.185832
  H      -2.580064      1.293808      0.247426
  H      -4.396926     -0.513353      5.953204
  H      -3.505633     -1.493754      7.141554
  H      -5.670859     -1.015866      8.041546
  H      -4.493302     -0.054761      8.996457
  H      -7.613730      5.081911      8.602844
  H     -10.514061      5.160055      5.066470
  H     -11.085519      3.588079      3.233374
  H      -9.956523      1.371049      3.082782
  H      -8.305686      0.683751      4.778198
  N      -1.707791      2.873017      3.731502
  N      -1.381377      3.506779      2.860764
97
Coordinates from ORCA-job orca E -6705.987135036637
  N      -2.489659      3.416762      6.191283
  Mo     -2.303770      1.638503      5.353646
  N      -2.804475      0.471805      6.870681
  C      -1.835177      0.315864      7.954919
  C      -0.934037      1.540193      8.018464
  N      -0.476869      1.909673      6.644344
  C      -0.064517      3.343350      6.573883
  C      -1.313662      4.251646      6.396224
  C       0.633027      1.021294      6.185153
  C       0.454833      0.813662      4.682117
  N      -0.932853      0.492721      4.472432
  H      -1.155530      4.937627      5.529768
  H      -1.461387      4.903374      7.289907
  H       0.617512      3.446504      5.712240
  H       0.507664      3.603302      7.488937
  H       1.121631      0.013853      4.318590
  H       0.726518      1.739326      4.141619
  H       0.531563      0.055356      6.697840
  H       1.607125      1.460287      6.456656
  H      -2.325027      0.196836      8.938226
  H      -1.236625     -0.607176      7.798641
  H      -1.504243      2.392660      8.409304
  H      -0.061110      1.377405      8.674755
  C      -3.634966      3.705226      7.042032
  C      -4.287503      5.052602      6.783065
  O      -5.088218      5.056405      5.574389
  C      -4.583319      5.662702      4.487892
  O      -3.457879      6.105883      4.403822
  C      -5.628844      5.812497      3.404928
  N      -6.865759      6.051360      3.819099
  C      -7.785781      6.325939      2.853105
  N      -7.587010      6.391013      1.549854
  C      -6.326285      6.097928      1.107944
  C      -6.064594      6.075058     -0.287092
  C      -4.816707      5.719690     -0.745615
  C      -3.780083      5.387781      0.160383
  C      -3.996263      5.429172      1.526753
  C      -5.269760      5.787978      2.027994
  C      -1.343678     -0.841731      4.087061
  C      -2.060408     -0.934945      2.713178
  O      -2.707289      0.251250      2.197184
  C      -3.706491      0.843650      2.899390
  O      -3.742232      0.679333      4.188835
  C      -4.642897      1.647807      2.177851
  N      -5.644247      2.178114      2.937263
  C      -6.669149      2.747917      2.291633
  N      -6.890458      2.818331      0.988653
  C      -5.845755      2.405648      0.195496
  C      -5.983867      2.529215     -1.200090
  C      -4.920843      2.244684     -2.044785
  C      -3.687734      1.834596     -1.514557
  C      -3.546885      1.638721     -0.145949
  C      -4.625157      1.874625      0.740367
  C      -3.901524     -0.482962      6.935867
  C      -4.940265     -0.200807      8.013106
  O      -5.652220      1.041970      7.754140
  C      -6.832952      0.924235      7.099361
  O      -7.308729     -0.132816      6.705142
  C      -7.512700      2.267030      6.947494
  N      -7.188028      3.182119      7.830850
  C      -7.849764      4.365383      7.762075
  N      -8.786843      4.718861      6.916841
  C      -9.106488      3.801870      5.975272
  C     -10.070841      4.148814      4.993194
  C     -10.379594      3.255842      3.974023
  C      -9.752187      1.986300      3.915593
  C      -8.825412      1.610532      4.874693
  C      -8.478267      2.508749      5.928996
  H      -3.330450      3.710920      8.112890
  H      -4.389358      2.913270      6.938214
  H      -3.549593      5.851382      6.719147
  H      -4.987510      5.253782      7.592817
  H      -8.805806      6.507746      3.224994
  H      -6.881844      6.314488     -0.968797
  H      -4.625762      5.676565     -1.817641
  H      -2.809640      5.077938     -0.226376
  H      -3.198001      5.173420      2.221889
  H      -1.997328     -1.278137      4.857626
  H      -0.454858     -1.492859      4.019034
  H      -2.798955     -1.752178      2.751880
  H      -1.332802     -1.162602      1.925172
  H      -7.449246      3.174958      2.927904
  H      -6.949087      2.877302     -1.570350
  H      -5.033540      2.354449     -3.120600
  H      -2.836648      1.647921     -2.177547
  H      -2.594030      1.300594      0.246022
  H      -4.402818     -0.512525      5.959807
  H      -3.506632     -1.500106      7.138810
  H      -5.666705     -1.022963      8.057438
  H      -4.485681     -0.055317      9.003119
  H      -7.564250      5.101404      8.509049
  H     -10.526713      5.136055      5.048655
  H     -11.100493      3.528909      3.186582
  H      -9.983339      1.302370      3.073317
  H      -8.332315      0.640256      4.812394
  N      -1.716088      2.870611      3.740452
  N      -1.387279      3.505007      2.873411
97
Coordinates from ORCA-job orca E -6705.987618603594
  N      -2.493461      3.411075      6.183822
  Mo     -2.305457      1.633812      5.351502
  N      -2.806018      0.470917      6.872349
  C      -1.836875      0.325823      7.961694
  C      -0.937042      1.554315      8.017103
  N      -0.478785      1.911055      6.639346
  C      -0.063029      3.343827      6.551837
  C      -1.319735      4.245852      6.384752
  C       0.628521      1.015032      6.188602
  C       0.450744      0.797357      4.687240
  N      -0.938374      0.482190      4.476498
  H      -1.170719      4.927649      5.524014
  H      -1.464621      4.892439      7.270919
  H       0.606884      3.439735      5.673392
  H       0.529095      3.612070      7.457064
  H       1.114644     -0.008965      4.332326
  H       0.730007      1.716817      4.140382
  H       0.522745      0.054163      6.708219
  H       1.603178      1.451522      6.459171
  H      -2.328642      0.215243      8.945593
  H      -1.235841     -0.599685      7.816113
  H      -1.508531      2.409774      8.397700
  H      -0.063949      1.400423      8.676190
  C      -3.638940      3.683511      7.041634
  C      -4.301901      5.033450      6.810030
  O      -5.102198      5.049569      5.599920
  C      -4.610597      5.733120      4.516993
  O      -3.491692      6.211515      4.428883
  C      -5.656755      5.869683      3.434281
  N      -6.892276      6.105780      3.850258
  C      -7.816562      6.371169      2.889114
  N      -7.621007      6.422180      1.585066
  C      -6.361699      6.132168      1.141771
  C      -6.107642      6.104570     -0.247118
  C      -4.857219      5.741875     -0.712124
  C      -3.813972      5.415569      0.183961
  C      -4.023095      5.463883      1.545777
  C      -5.302143      5.837045      2.058594
  C      -1.359227     -0.848683      4.092038
  C      -2.064900     -0.942819      2.716983
  O      -2.710847      0.243204      2.201654
  C      -3.711397      0.835661      2.902203
  O      -3.745894      0.674786      4.191725
  C      -4.646784      1.636986      2.176775
  N      -5.639256      2.189986      2.937293
  C      -6.652991      2.765602      2.285334
  N      -6.875930      2.811792      0.973202
  C      -5.841113      2.373624      0.181225
  C      -5.978475      2.473081     -1.221496
  C      -4.918587      2.172686     -2.056975
  C      -3.691574      1.767201     -1.513818
  C      -3.556165      1.587766     -0.145553
  C      -4.629906      1.843565      0.735720
  C      -3.898919     -0.489797      6.936064
  C      -4.942929     -0.211329      8.010047
  O      -5.641796      1.037739      7.749557
  C      -6.794961      0.935011      7.059141
  O      -7.251806     -0.114273      6.636347
  C      -7.477989      2.276203      6.915031
  N      -7.180040      3.191853      7.832480
  C      -7.854371      4.372999      7.775495
  N      -8.772367      4.728177      6.903254
  C      -9.063878      3.810553      5.931172
  C     -10.008320      4.158919      4.928628
  C     -10.301526      3.262846      3.915233
  C      -9.681774      1.989420      3.889748
  C      -8.768217      1.611942      4.854795
  C      -8.432099      2.514617      5.892081
  H      -3.332274      3.671519      8.114581
  H      -4.388629      2.889269      6.927177
  H      -3.572498      5.852624      6.762106
  H      -5.007307      5.207711      7.632361
  H      -8.835312      6.560382      3.261937
  H      -6.930450      6.343407     -0.921014
  H      -4.674382      5.702365     -1.774550
  H      -2.847424      5.113461     -0.202108
  H      -3.220066      5.215513      2.234619
  H      -2.020891     -1.274466      4.852353
  H      -0.481044     -1.506107      4.033916
  H      -2.801614     -1.760193      2.749404
  H      -1.333794     -1.168624      1.935767
  H      -7.424894      3.213368      2.917922
  H      -6.937780      2.820800     -1.600706
  H      -5.030557      2.263756     -3.138246
  H      -2.842392      1.568909     -2.168546
  H      -2.608280      1.251148      0.253594
  H      -4.398620     -0.520487      5.958764
  H      -3.500560     -1.506730      7.137789
  H      -5.674140     -1.030298      8.043697
  H      -4.495940     -0.072128      9.004474
  H      -7.602421      5.104835      8.560931
  H     -10.466319      5.149920      4.977152
  H     -11.010675      3.537034      3.122425
  H      -9.912604      1.306415      3.083700
  H      -8.276997      0.638414      4.813692
  N      -1.710750      2.858513      3.737410
  N      -1.376105      3.483876      2.866823
97
Coordinates from ORCA-job orca E -6705.988490122993
  N      -2.479083      3.427518      6.190759
  Mo     -2.298727      1.654893      5.353168
  N      -2.809111      0.486190      6.866400
  C      -1.846089      0.339075      7.959486
  C      -0.948089      1.566345      8.021063
  N      -0.484173      1.920456      6.646667
  C      -0.060947      3.350522      6.561827
  C      -1.303890      4.255260      6.396431
  C       0.622085      1.021368      6.200243
  C       0.453048      0.808228      4.695571
  N      -0.937196      0.498581      4.474725
  H      -1.153172      4.933460      5.545102
  H      -1.440207      4.893609      7.281792
  H       0.605079      3.441634      5.689206
  H       0.528836      3.619892      7.460115
  H       1.116031      0.002134      4.340680
  H       0.738544      1.729213      4.153554
  H       0.509056      0.059945      6.718174
  H       1.598616      1.454478      6.476318
  H      -2.341961      0.225017      8.940689
  H      -1.242787     -0.584565      7.812368
  H      -1.520575      2.422678      8.399201
  H      -0.080247      1.410369      8.683528
  C      -3.628936      3.707272      7.037621
  C      -4.310169      5.044930      6.776167
  O      -5.102912      5.016510      5.567803
  C      -4.601550      5.656947      4.497096
  O      -3.486572      6.144022      4.421307
  C      -5.640889      5.803084      3.414796
  N      -6.875658      6.063047      3.827490
  C      -7.785803      6.352281      2.860652
  N      -7.578134      6.412489      1.558602
  C      -6.321493      6.103334      1.122452
  C      -6.054545      6.089227     -0.263405
  C      -4.808194      5.711089     -0.719618
  C      -3.780964      5.354279      0.182904
  C      -3.999517      5.383800      1.537446
  C      -5.273850      5.769688      2.039294
  C      -1.364689     -0.825631      4.071970
  C      -2.068671     -0.899647      2.695302
  O      -2.709030      0.292433      2.193792
  C      -3.709872      0.878452      2.896860
  O      -3.743183      0.715160      4.178651
  C      -4.644692      1.681110      2.181491
  N      -5.628677      2.238646      2.946524
  C      -6.651311      2.802921      2.297836
  N      -6.891951      2.827610      0.982448
  C      -5.860537      2.393181      0.189807
  C      -6.014651      2.472135     -1.216888
  C      -4.959290      2.177141     -2.056079
  C      -3.717775      1.803078     -1.509526
  C      -3.566178      1.639251     -0.137551
  C      -4.638207      1.883196      0.743358
  C      -3.895818     -0.486237      6.916455
  C      -4.945873     -0.236525      7.997679
  O      -5.663117      1.008357      7.762401
  C      -6.826059      0.906001      7.093275
  O      -7.286572     -0.138822      6.675655
  C      -7.508244      2.248161      6.957191
  N      -7.205206      3.157041      7.886962
  C      -7.862035      4.342582      7.818847
  N      -8.761526      4.707457      6.921720
  C      -9.061223      3.795877      5.942606
  C      -9.995633      4.156254      4.937272
  C     -10.310510      3.267543      3.936639
  C      -9.716038      1.986892      3.908180
  C      -8.810997      1.597320      4.874086
  C      -8.456904      2.495029      5.916242
  H      -3.325994      3.718537      8.107486
  H      -4.371952      2.904778      6.937153
  H      -3.584891      5.871057      6.717840
  H      -5.035671      5.232255      7.584219
  H      -8.797038      6.542418      3.221167
  H      -6.863957      6.346814     -0.944605
  H      -4.610387      5.665248     -1.791271
  H      -2.813716      5.028230     -0.202264
  H      -3.207393      5.109431      2.228206
  H      -2.029207     -1.256601      4.827885
  H      -0.489185     -1.488764      4.004723
  H      -2.807188     -1.713328      2.716641
  H      -1.337282     -1.119386      1.912339
  H      -7.413136      3.263691      2.936862
  H      -6.983162      2.800297     -1.597864
  H      -5.084901      2.250932     -3.142254
  H      -2.870600      1.614149     -2.164808
  H      -2.607251      1.323686      0.264554
  H      -4.392528     -0.510489      5.936778
  H      -3.487013     -1.503338      7.105795
  H      -5.666819     -1.066115      8.020680
  H      -4.499790     -0.107435      8.992989
  H      -7.601242      5.069644      8.599338
  H     -10.435537      5.151671      4.985754
  H     -11.016933      3.552123      3.154859
  H      -9.959625      1.306915      3.097457
  H      -8.342421      0.619335      4.838027
  N      -1.695814      2.888405      3.743384
  N      -1.342472      3.522630      2.883720
97
Coordinates from ORCA-job orca E -6705.988694020031
  N      -2.469433      3.412754      6.191808
  Mo     -2.293294      1.640123      5.357465
  N      -2.802710      0.481375      6.881007
  C      -1.834412      0.330544      7.965862
  C      -0.926615      1.550461      8.019591
  N      -0.463919      1.903278      6.642923
  C      -0.045760      3.333162      6.551916
  C      -1.294324      4.239545      6.399531
  C       0.638360      1.002948      6.188286
  C       0.457723      0.787447      4.685723
  N      -0.932304      0.476244      4.479179
  H      -1.146550      4.924577      5.552047
  H      -1.430741      4.871575      7.289655
  H       0.608800      3.422135      5.672533
  H       0.554165      3.600773      7.442479
  H       1.116819     -0.020834      4.329080
  H       0.741500      1.706138      4.140093
  H       0.528051      0.041253      6.706575
  H       1.614580      1.436829      6.457625
  H      -2.326573      0.225127      8.948956
  H      -1.242208     -0.597093      7.821192
  H      -1.492871      2.409833      8.399711
  H      -0.056724      1.390354      8.677855
  C      -3.624984      3.690851      7.031144
  C      -4.322307      5.023053      6.774205
  O      -5.124925      4.997334      5.573696
  C      -4.640764      5.672107      4.515317
  O      -3.522452      6.160497      4.443207
  C      -5.683214      5.829832      3.433236
  N      -6.921477      6.071755      3.837498
  C      -7.828148      6.370205      2.864318
  N      -7.620359      6.462023      1.571131
  C      -6.360630      6.169430      1.141382
  C      -6.087696      6.177283     -0.244840
  C      -4.838058      5.813705     -0.696934
  C      -3.814256      5.453082      0.212287
  C      -4.040289      5.464769      1.568446
  C      -5.313214      5.823288      2.060352
  C      -1.360178     -0.849154      4.082597
  C      -2.074777     -0.926039      2.705705
  O      -2.713804      0.266503      2.203933
  C      -3.711958      0.855113      2.911360
  O      -3.746478      0.698996      4.198609
  C      -4.648031      1.655788      2.194590
  N      -5.628539      2.224563      2.958708
  C      -6.649448      2.793317      2.309028
  N      -6.892407      2.812286      0.997969
  C      -5.868727      2.360059      0.204271
  C      -6.024306      2.438447     -1.196716
  C      -4.976199      2.123658     -2.043804
  C      -3.735406      1.739692     -1.505032
  C      -3.576270      1.591228     -0.129152
  C      -4.645805      1.847247      0.755926
  C      -3.896051     -0.476253      6.952396
  C      -4.932741     -0.193887      8.030699
  O      -5.640146      1.047789      7.762557
  C      -6.802164      0.928782      7.083757
  O      -7.268519     -0.131175      6.692534
  C      -7.493389      2.261633      6.930079
  N      -7.208002      3.175664      7.847290
  C      -7.875803      4.354454      7.761737
  N      -8.767441      4.710083      6.857243
  C      -9.046887      3.795750      5.887843
  C      -9.969099      4.150917      4.880120
  C     -10.256108      3.259800      3.879390
  C      -9.646174      1.978957      3.852091
  C      -8.757112      1.594593      4.829876
  C      -8.430005      2.498403      5.875386
  H      -3.321013      3.703729      8.098958
  H      -4.362742      2.883053      6.931938
  H      -3.606152      5.862566      6.721761
  H      -5.047301      5.197343      7.586652
  H      -8.843368      6.561326      3.217422
  H      -6.894225      6.436061     -0.931912
  H      -4.631294      5.774812     -1.775240
  H      -2.839675      5.132317     -0.172431
  H      -3.248901      5.186725      2.261672
  H      -2.021955     -1.280524      4.850866
  H      -0.479085     -1.513450      4.010527
  H      -2.817638     -1.738658      2.734411
  H      -1.347201     -1.148146      1.914221
  H      -7.402816      3.272223      2.946077
  H      -6.988667      2.780579     -1.569351
  H      -5.104038      2.194997     -3.126704
  H      -2.891509      1.538394     -2.166708
  H      -2.611623      1.277271      0.270580
  H      -4.398952     -0.513481      5.976802
  H      -3.497496     -1.491127      7.160759
  H      -5.659359     -1.015350      8.077329
  H      -4.478886     -0.044075      9.019341
  H      -7.637751      5.084134      8.537867
  H     -10.420252      5.144780      4.926114
  H     -10.951578      3.540994      3.097248
  H      -9.862401      1.293316      3.028687
  H      -8.277345      0.619061      4.797803
  N      -1.693331      2.873627      3.747192
  N      -1.351978      3.503582      2.877268
97
Coordinates from ORCA-job orca E -6705.989305476989
  N      -2.473762      3.416898      6.204433
  Mo     -2.297839      1.644517      5.361986
  N      -2.799298      0.479421      6.881986
  C      -1.824638      0.317784      7.957895
  C      -0.919930      1.538152      8.020363
  N      -0.461915      1.907207      6.647229
  C      -0.053326      3.339725      6.573618
  C      -1.298347      4.245093      6.419607
  C       0.643715      1.017814      6.180499
  C       0.455011      0.805211      4.677866
  N      -0.935087      0.487915      4.480289
  H      -1.145908      4.939204      5.573871
  H      -1.437480      4.873275      7.319654
  H       0.608419      3.442484      5.708012
  H       0.529384      3.600346      7.470753
  H       1.115686      0.000828      4.313886
  H       0.729408      1.727157      4.132408
  H       0.545854      0.052983      6.696031
  H       1.619713      1.457960      6.442789
  H      -2.309403      0.198147      8.942977
  H      -1.230871     -0.605454      7.796475
  H      -1.487916      2.391852      8.411618
  H      -0.049035      1.372242      8.676180
  C      -3.627191      3.701872      7.045374
  C      -4.300030      5.045959      6.786749
  O      -5.100259      5.038148      5.581992
  C      -4.599824      5.678764      4.512722
  O      -3.475112      6.145641      4.440442
  C      -5.638793      5.832843      3.426503
  N      -6.872147      6.089404      3.833709
  C      -7.779915      6.373754      2.859833
  N      -7.576995      6.439735      1.562626
  C      -6.319998      6.127971      1.127730
  C      -6.052749      6.102609     -0.262431
  C      -4.809437      5.723913     -0.714165
  C      -3.782598      5.374473      0.194614
  C      -4.003358      5.417855      1.554950
  C      -5.271412      5.794795      2.047565
  C      -1.356100     -0.838727      4.079707
  C      -2.075124     -0.912523      2.702875
  O      -2.725007      0.278016      2.204739
  C      -3.722524      0.862006      2.916979
  O      -3.750685      0.700418      4.206580
  C      -4.667140      1.662013      2.206352
  N      -5.652666      2.209290      2.980727
  C      -6.682678      2.780399      2.344499
  N      -6.926220      2.828785      1.038832
  C      -5.898841      2.397029      0.233827
  C      -6.059710      2.501218     -1.161467
  C      -5.012762      2.200477     -2.022660
  C      -3.768797      1.801941     -1.504522
  C      -3.603040      1.629142     -0.131863
  C      -4.669098      1.875091      0.767827
  C      -3.895001     -0.474223      6.952971
  C      -4.932278     -0.184075      8.027004
  O      -5.644756      1.052814      7.750672
  C      -6.803884      0.925981      7.066659
  O      -7.260047     -0.134741      6.667000
  C      -7.498516      2.258686      6.906167
  N      -7.214785      3.178625      7.818815
  C      -7.889718      4.355919      7.736769
  N      -8.790166      4.704702      6.840815
  C      -9.068154      3.782883      5.874306
  C      -9.997881      4.127373      4.863852
  C     -10.283761      3.228105      3.863687
  C      -9.665719      1.952511      3.845720
  C      -8.766371      1.579871      4.821726
  C      -8.440483      2.487735      5.858381
  H      -3.326497      3.707762      8.116193
  H      -4.374131      2.903227      6.941055
  H      -3.570476      5.862422      6.726207
  H      -5.012163      5.239053      7.597085
  H      -8.793727      6.572318      3.220016
  H      -6.861926      6.355297     -0.947584
  H      -4.612219      5.670366     -1.787371
  H      -2.814644      5.045832     -0.187802
  H      -3.212804      5.150299      2.251641
  H      -2.014071     -1.278392      4.851115
  H      -0.469226     -1.497994      4.002121
  H      -2.812301     -1.732561      2.730722
  H      -1.346983     -1.125361      1.907516
  H      -7.442783      3.235417      2.993469
  H      -7.029814      2.847047     -1.519971
  H      -5.144616      2.292483     -3.100111
  H      -2.928213      1.606402     -2.179501
  H      -2.638943      1.301275      0.252864
  H      -4.396717     -0.510786      5.976981
  H      -3.501014     -1.489219      7.163388
  H      -5.656527     -1.006620      8.080206
  H      -4.478498     -0.025385      9.014560
  H      -7.648744      5.090979      8.510220
  H     -10.454648      5.118893      4.903673
  H     -10.983981      3.500839      3.074805
  H      -9.883993      1.263264      3.031309
  H      -8.281346      0.607797      4.796918
  N      -1.705589      2.879399      3.753660
  N      -1.365827      3.511764      2.886676
97
Coordinates from ORCA-job orca E -6705.989469634434
  N      -2.471104      3.424431      6.202889
  Mo     -2.298600      1.650557      5.362491
  N      -2.801237      0.486152      6.881993
  C      -1.824402      0.327184      7.958852
  C      -0.918162      1.547975      8.017126
  N      -0.462614      1.909961      6.640809
  C      -0.045112      3.340542      6.557970
  C      -1.295591      4.252535      6.421515
  C       0.638641      1.013963      6.178425
  C       0.448076      0.792902      4.678172
  N      -0.944175      0.485560      4.482298
  H      -1.147277      4.962518      5.578827
  H      -1.434690      4.871614      7.333601
  H       0.608506      3.438130      5.673073
  H       0.559069      3.602093      7.453729
  H       1.101947     -0.019563      4.320717
  H       0.729866      1.708496      4.125329
  H       0.538268      0.052719      6.700120
  H       1.616979      1.451325      6.436636
  H      -2.306820      0.208855      8.946057
  H      -1.229733     -0.597619      7.797770
  H      -1.484191      2.404021      8.406284
  H      -0.045740      1.382958      8.673067
  C      -3.624501      3.708675      7.047268
  C      -4.283424      5.057417      6.791046
  O      -5.081294      5.057566      5.582601
  C      -4.573127      5.686016      4.509193
  O      -3.446500      6.142679      4.432455
  C      -5.614672      5.849221      3.426043
  N      -6.847153      6.108630      3.841208
  C      -7.763287      6.393075      2.875332
  N      -7.566510      6.448045      1.571960
  C      -6.310814      6.141063      1.131209
  C      -6.051635      6.111735     -0.261384
  C      -4.806912      5.736366     -0.721182
  C      -3.771212      5.394565      0.181804
  C      -3.985243      5.440882      1.545786
  C      -5.256616      5.818588      2.048869
  C      -1.378433     -0.837041      4.083155
  C      -2.089289     -0.908291      2.704916
  O      -2.736244      0.283121      2.204881
  C      -3.730228      0.875405      2.913401
  O      -3.757862      0.719202      4.202585
  C      -4.666799      1.679628      2.198659
  N      -5.645139      2.241651      2.971104
  C      -6.661797      2.822087      2.330458
  N      -6.901862      2.862567      1.015734
  C      -5.880413      2.414522      0.213996
  C      -6.035014      2.506759     -1.186950
  C      -4.988116      2.196244     -2.032295
  C      -3.756271      1.788299     -1.501101
  C      -3.602535      1.616960     -0.131666
  C      -4.663572      1.883096      0.758228
  C      -3.895836     -0.471611      6.949807
  C      -4.934339     -0.191661      8.029882
  O      -5.657272      1.042594      7.760583
  C      -6.822647      0.909944      7.090821
  O      -7.277304     -0.153689      6.699273
  C      -7.516151      2.243500      6.918998
  N      -7.217448      3.176642      7.811395
  C      -7.885399      4.355759      7.715618
  N      -8.791708      4.695763      6.824386
  C      -9.085987      3.759040      5.879229
  C     -10.019383      4.090955      4.863120
  C     -10.324775      3.173599      3.880829
  C      -9.721245      1.892633      3.884212
  C      -8.813200      1.532951      4.857218
  C      -8.469330      2.459175      5.879996
  H      -3.326696      3.706908      8.119262
  H      -4.376777      2.915418      6.935601
  H      -3.544869      5.863115      6.729880
  H      -4.992249      5.258008      7.600990
  H      -8.775948      6.590234      3.242691
  H      -6.867491      6.360501     -0.941518
  H      -4.618461      5.688363     -1.791306
  H      -2.805548      5.078093     -0.203093
  H      -3.189181      5.178128      2.240234
  H      -2.044262     -1.264943      4.846977
  H      -0.502363     -1.505136      4.014470
  H      -2.826519     -1.726761      2.727188
  H      -1.357963     -1.122257      1.916289
  H      -7.420490      3.280238      2.976031
  H      -6.996744      2.857395     -1.556728
  H      -5.113062      2.282660     -3.110635
  H      -2.917337      1.581388     -2.164106
  H      -2.652545      1.276275      0.260470
  H      -4.400048     -0.501927      5.974639
  H      -3.498439     -1.489043      7.149967
  H      -5.652606     -1.020611      8.084311
  H      -4.478270     -0.031978      9.016893
  H      -7.633477      5.101223      8.476612
  H     -10.462686      5.086202      4.881090
  H     -11.026628      3.436287      3.082470
  H      -9.956054      1.189098      3.085868
  H      -8.337315      0.554485      4.843330
  N      -1.688255      2.875884      3.755576
  N      -1.332838      3.502168      2.891792
97
Coordinates from ORCA-job orca E -6705.989637089180
  N      -2.472884      3.422524      6.206734
  Mo     -2.299148      1.649118      5.368308
  N      -2.801514      0.483606      6.888330
  C      -1.824754      0.331437      7.968627
  C      -0.923219      1.557331      8.026084
  N      -0.466092      1.914201      6.649810
  C      -0.048739      3.344914      6.559164
  C      -1.298254      4.248624      6.428820
  C       0.636302      1.015955      6.193007
  C       0.448467      0.788313      4.692162
  N      -0.945266      0.483309      4.492081
  H      -1.153174      4.954865      5.596968
  H      -1.434057      4.859531      7.335046
  H       0.595754      3.441007      5.669212
  H       0.562439      3.612291      7.444828
  H       1.102245     -0.027342      4.340216
  H       0.735537      1.700378      4.136144
  H       0.535284      0.057770      6.718977
  H       1.614901      1.454397      6.451125
  H      -2.308388      0.214150      8.955578
  H      -1.224808     -0.592732      7.811340
  H      -1.492928      2.413357      8.408766
  H      -0.051994      1.398685      8.684851
  C      -3.629646      3.703643      7.042993
  C      -4.285743      5.052553      6.791592
  O      -5.077457      5.056461      5.577551
  C      -4.572626      5.711001      4.507243
  O      -3.449826      6.176148      4.429610
  C      -5.613531      5.869220      3.425954
  N      -6.843855      6.145175      3.844636
  C      -7.761346      6.428852      2.882337
  N      -7.565895      6.463585      1.577954
  C      -6.312328      6.139957      1.134982
  C      -6.058061      6.092632     -0.254258
  C      -4.818654      5.704969     -0.712361
  C      -3.784165      5.371938      0.190331
  C      -3.991979      5.431983      1.548798
  C      -5.259238      5.824360      2.051767
  C      -1.384772     -0.833573      4.081991
  C      -2.076711     -0.894346      2.700778
  O      -2.729008      0.298538      2.210794
  C      -3.729939      0.878913      2.920098
  O      -3.753225      0.716502      4.205551
  C      -4.676759      1.679299      2.209051
  N      -5.654595      2.231440      2.985118
  C      -6.679380      2.816012      2.355059
  N      -6.925346      2.871935      1.052299
  C      -5.909675      2.425080      0.241633
  C      -6.080935      2.519476     -1.157879
  C      -5.042692      2.205924     -2.020057
  C      -3.800509      1.798292     -1.503256
  C      -3.630811      1.624780     -0.134693
  C      -4.685750      1.888784      0.769539
  C      -3.892783     -0.479544      6.954391
  C      -4.934112     -0.205155      8.035223
  O      -5.657498      1.029332      7.767468
  C      -6.813860      0.900477      7.085750
  O      -7.263871     -0.160947      6.688189
  C      -7.502540      2.234087      6.908287
  N      -7.212290      3.164952      7.809625
  C      -7.873594      4.345496      7.703540
  N      -8.759930      4.689826      6.790562
  C      -9.045582      3.755492      5.838943
  C      -9.960595      4.093845      4.811721
  C     -10.260105      3.177714      3.827323
  C      -9.670015      1.891137      3.840557
  C      -8.781098      1.526717      4.831157
  C      -8.442222      2.452504      5.855513
  H      -3.337469      3.696188      8.116704
  H      -4.381435      2.912309      6.922205
  H      -3.546548      5.864439      6.740562
  H      -5.001582      5.245970      7.602278
  H      -8.773882      6.646156      3.254026
  H      -6.872167      6.332791     -0.935219
  H      -4.630795      5.632970     -1.786149
  H      -2.819200      5.037822     -0.197666
  H      -3.195015      5.170748      2.239625
  H      -2.060231     -1.258915      4.830043
  H      -0.518104     -1.506668      4.020000
  H      -2.805727     -1.718094      2.705920
  H      -1.337236     -1.094095      1.920770
  H      -7.434284      3.271707      3.003631
  H      -7.050678      2.869700     -1.516014
  H      -5.183307      2.288775     -3.101436
  H      -2.967576      1.589729     -2.179033
  H      -2.672940      1.282582      0.245242
  H      -4.396715     -0.510438      5.978832
  H      -3.491134     -1.496492      7.152434
  H      -5.651406     -1.035634      8.087668
  H      -4.480085     -0.045481      9.022940
  H      -7.633816      5.087875      8.473771
  H     -10.395268      5.092958      4.823650
  H     -10.946564      3.445567      3.020628
  H      -9.898114      1.187064      3.035535
  H      -8.313932      0.544595      4.825379
  N      -1.686542      2.874590      3.764776
  N      -1.321128      3.501176      2.904990
97
Coordinates from ORCA-job orca E -6705.989973399340
  N      -2.457511      3.423593      6.217596
  Mo     -2.292334      1.654710      5.374451
  N      -2.792863      0.491704      6.897724
  C      -1.811577      0.334870      7.970847
  C      -0.903470      1.555176      8.021979
  N      -0.451004      1.910167      6.643074
  C      -0.033310      3.339409      6.549778
  C      -1.283199      4.247608      6.446331
  C       0.646421      1.010041      6.178486
  C       0.448206      0.782127      4.678935
  N      -0.946592      0.480905      4.490823
  H      -1.144887      4.974926      5.627064
  H      -1.414825      4.838819      7.369871
  H       0.594640      3.435019      5.651648
  H       0.592553      3.602718      7.424144
  H       1.095990     -0.036202      4.323922
  H       0.735482      1.692444      4.120419
  H       0.547045      0.051967      6.705245
  H       1.626718      1.447481      6.429322
  H      -2.290430      0.221128      8.960234
  H      -1.218740     -0.591520      7.811219
  H      -1.467562      2.413712      8.407558
  H      -0.030484      1.392814      8.676295
  C      -3.618328      3.701687      7.052745
  C      -4.288579      5.048969      6.799694
  O      -5.081605      5.043053      5.590609
  C      -4.577858      5.700579      4.532413
  O      -3.452582      6.162630      4.463897
  C      -5.614123      5.872931      3.448444
  N      -6.841622      6.153273      3.854227
  C      -7.744933      6.445242      2.877595
  N      -7.540931      6.489890      1.576099
  C      -6.290107      6.159787      1.145037
  C      -6.025880      6.122929     -0.241749
  C      -4.787372      5.720629     -0.690360
  C      -3.762387      5.361370      0.218424
  C      -3.979751      5.412589      1.574313
  C      -5.246414      5.819093      2.068144
  C      -1.394199     -0.831664      4.075500
  C      -2.097528     -0.881380      2.694443
  O      -2.749263      0.314800      2.215342
  C      -3.745294      0.893480      2.933755
  O      -3.762242      0.735340      4.221164
  C      -4.697873      1.691834      2.231175
  N      -5.665493      2.252914      3.017153
  C      -6.698447      2.832886      2.391410
  N      -6.962058      2.875337      1.087194
  C      -5.955835      2.421492      0.270107
  C      -6.140545      2.511181     -1.124693
  C      -5.112132      2.190465     -1.998160
  C      -3.862837      1.786655     -1.493679
  C      -3.675387      1.625763     -0.123366
  C      -4.723125      1.892563      0.790222
  C      -3.887718     -0.463972      6.973381
  C      -4.924714     -0.172194      8.050310
  O      -5.650031      1.055110      7.759724
  C      -6.802582      0.908751      7.072052
  O      -7.245300     -0.161965      6.689050
  C      -7.504750      2.232794      6.879273
  N      -7.237779      3.172765      7.778209
  C      -7.913027      4.346673      7.660396
  N      -8.786526      4.678706      6.730996
  C      -9.045886      3.735122      5.777445
  C      -9.943450      4.061209      4.731690
  C     -10.218187      3.134060      3.749213
  C      -9.624833      1.848712      3.790541
  C      -8.753419      1.497289      4.802859
  C      -8.433387      2.434646      5.814739
  H      -3.325972      3.695836      8.125747
  H      -4.365450      2.904790      6.935048
  H      -3.555380      5.869457      6.747079
  H      -5.010526      5.240191      7.609271
  H      -8.750731      6.658893      3.231324
  H      -6.832778      6.382999     -0.928490
  H      -4.593294      5.657792     -1.760767
  H      -2.798439      5.017421     -0.161842
  H      -3.191507      5.136637      2.271727
  H      -2.068397     -1.259037      4.832256
  H      -0.526077     -1.510177      4.002109
  H      -2.829798     -1.703843      2.699030
  H      -1.362100     -1.076278      1.904430
  H      -7.440685      3.304444      3.047827
  H      -7.112002      2.864341     -1.471274
  H      -5.262380      2.271391     -3.074434
  H      -3.035382      1.576319     -2.176889
  H      -2.707154      1.292620      0.251654
  H      -4.392853     -0.502650      5.998598
  H      -3.491392     -1.479374      7.182623
  H      -5.640592     -1.001728      8.119161
  H      -4.468430      0.006043      9.033408
  H      -7.694927      5.094704      8.427685
  H     -10.386540      5.060415      4.731510
  H     -10.891985      3.392880      2.932841
  H      -9.837920      1.136751      2.996300
  H      -8.283491      0.517808      4.820897
  N      -1.682238      2.883957      3.772543
  N      -1.315243      3.510811      2.912356
97
Coordinates from ORCA-job orca E -6705.989955163871
  N      -2.450511      3.428131      6.230349
  Mo     -2.294044      1.660486      5.380051
  N      -2.791594      0.494540      6.901492
  C      -1.802151      0.321655      7.961640
  C      -0.889869      1.536411      8.019797
  N      -0.441629      1.905333      6.643757
  C      -0.029357      3.335693      6.564739
  C      -1.273820      4.247804      6.471500
  C       0.654237      1.011501      6.164112
  C       0.443207      0.784431      4.665567
  N      -0.953264      0.483008      4.492350
  H      -1.131452      4.989865      5.661551
  H      -1.404926      4.826312      7.408985
  H       0.596978      3.440357      5.674563
  H       0.588742      3.590394      7.439433
  H       1.086429     -0.035274      4.304967
  H       0.726446      1.694535      4.103908
  H       0.564314      0.050490      6.688706
  H       1.635785      1.452819      6.405284
  H      -2.272320      0.196540      8.953369
  H      -1.214381     -0.602789      7.784734
  H      -1.450271      2.392198      8.417975
  H      -0.015522      1.362740      8.669082
  C      -3.612924      3.713427      7.060731
  C      -4.269466      5.063157      6.800537
  O      -5.064626      5.059074      5.593517
  C      -4.549962      5.699242      4.530947
  O      -3.419485      6.168093      4.464798
  C      -5.585691      5.867413      3.444407
  N      -6.811246      6.150460      3.857057
  C      -7.723711      6.448500      2.892537
  N      -7.533818      6.502521      1.598362
  C      -6.282032      6.164288      1.155557
  C      -6.025253      6.114345     -0.236812
  C      -4.788050      5.707046     -0.695860
  C      -3.758481      5.365077      0.211510
  C      -3.970452      5.431111      1.574413
  C      -5.229531      5.822195      2.068230
  C      -1.403799     -0.828023      4.073893
  C      -2.115322     -0.869654      2.691305
  O      -2.772067      0.327162      2.217942
  C      -3.761170      0.909288      2.941356
  O      -3.774141      0.753021      4.230799
  C      -4.709726      1.710195      2.240814
  N      -5.672451      2.277774      3.026115
  C      -6.694800      2.865350      2.399222
  N      -6.955393      2.906269      1.089842
  C      -5.954238      2.443162      0.276191
  C      -6.137942      2.523012     -1.122302
  C      -5.115137      2.187760     -1.991025
  C      -3.873474      1.776560     -1.479634
  C      -3.688228      1.624011     -0.106555
  C      -4.730050      1.907725      0.801874
  C      -3.890354     -0.454832      6.981536
  C      -4.922839     -0.153069      8.059444
  O      -5.654728      1.067236      7.757581
  C      -6.805718      0.908168      7.068160
  O      -7.241245     -0.168399      6.691193
  C      -7.512944      2.228145      6.862264
  N      -7.246470      3.179357      7.749027
  C      -7.924393      4.350447      7.619584
  N      -8.799689      4.670991      6.689207
  C      -9.060206      3.715369      5.749191
  C      -9.959704      4.027252      4.699344
  C     -10.243152      3.087164      3.738648
  C      -9.649701      1.802147      3.794540
  C      -8.768780      1.464733      4.797224
  C      -8.445909      2.415143      5.798110
  H      -3.325001      3.705969      8.133969
  H      -4.366687      2.923061      6.938632
  H      -3.527961      5.864278      6.737246
  H      -4.981347      5.273297      7.604285
  H      -8.734966      6.680673      3.263601
  H      -6.837834      6.368884     -0.917811
  H      -4.600350      5.634651     -1.769430
  H      -2.797719      5.028268     -0.171837
  H      -3.179563      5.165590      2.270732
  H      -2.077790     -1.258868      4.838677
  H      -0.531981     -1.509730      3.993967
  H      -2.846817     -1.695959      2.694460
  H      -1.380760     -1.056573      1.894148
  H      -7.435068      3.338813      3.054967
  H      -7.105291      2.877689     -1.475855
  H      -5.266028      2.258410     -3.071305
  H      -3.051856      1.550466     -2.160461
  H      -2.730006      1.279395      0.272133
  H      -4.398419     -0.492684      6.008450
  H      -3.499831     -1.471713      7.191625
  H      -5.635060     -0.983861      8.143106
  H      -4.461463      0.038814      9.037393
  H      -7.705966      5.107269      8.376887
  H     -10.399763      5.026214      4.683096
  H     -10.919263      3.335641      2.920321
  H      -9.867229      1.078729      3.011955
  H      -8.299248      0.484881      4.824682
  N      -1.676945      2.888491      3.782070
  N      -1.304026      3.514363      2.923238
97
Coordinates from ORCA-job orca E -6705.990606655850
  N      -2.445149      3.425704      6.227102
  Mo     -2.292193      1.653117      5.383780
  N      -2.790763      0.493990      6.909891
  C      -1.797809      0.323250      7.968888
  C      -0.883857      1.538163      8.022968
  N      -0.435931      1.901027      6.645215
  C      -0.020846      3.330486      6.555861
  C      -1.267208      4.242005      6.472967
  C       0.657393      1.002589      6.169635
  C       0.442667      0.762286      4.673834
  N      -0.955596      0.466507      4.505576
  H      -1.126192      4.989468      5.670115
  H      -1.396879      4.812813      7.412557
  H       0.597068      3.431888      5.653115
  H       0.610722      3.589065      7.425457
  H       1.080683     -0.065057      4.321108
  H       0.730758      1.664626      4.102183
  H       0.569033      0.046199      6.702532
  H       1.640234      1.444776      6.403550
  H      -2.264945      0.200164      8.962789
  H      -1.210302     -0.602895      7.792243
  H      -1.443197      2.395951      8.417913
  H      -0.009337      1.365766      8.673631
  C      -3.609009      3.714135      7.055409
  C      -4.245189      5.076147      6.806545
  O      -5.042274      5.100740      5.596307
  C      -4.526684      5.734960      4.528713
  O      -3.391455      6.168129      4.454334
  C      -5.568165      5.918252      3.450239
  N      -6.792180      6.204846      3.876417
  C      -7.710546      6.487661      2.914992
  N      -7.526808      6.521237      1.609234
  C      -6.279976      6.195971      1.159592
  C      -6.037197      6.145008     -0.232849
  C      -4.805081      5.751258     -0.699727
  C      -3.761766      5.410316      0.192217
  C      -3.960722      5.475804      1.556142
  C      -5.221533      5.871234      2.068305
  C      -1.415157     -0.840574      4.086467
  C      -2.107801     -0.879418      2.698873
  O      -2.768908      0.315853      2.224678
  C      -3.759679      0.898662      2.945002
  O      -3.771978      0.745865      4.235559
  C      -4.710713      1.699298      2.242238
  N      -5.668604      2.268866      3.034267
  C      -6.685947      2.874500      2.417518
  N      -6.945301      2.934758      1.110005
  C      -5.953335      2.460378      0.285827
  C      -6.139830      2.553568     -1.111108
  C      -5.122819      2.210757     -1.983916
  C      -3.887137      1.772163     -1.482594
  C      -3.701783      1.603641     -0.115116
  C      -4.734474      1.902019      0.801690
  C      -3.893186     -0.450408      6.997725
  C      -4.921752     -0.135376      8.076577
  O      -5.658445      1.079094      7.761061
  C      -6.809934      0.905001      7.075824
  O      -7.241519     -0.180534      6.716750
  C      -7.520377      2.220070      6.847673
  N      -7.244813      3.189734      7.709425
  C      -7.918639      4.358755      7.551939
  N      -8.797818      4.661301      6.618709
  C      -9.070872      3.685985      5.708972
  C      -9.976467      3.977579      4.658563
  C     -10.276154      3.015356      3.725689
  C      -9.689757      1.727200      3.805492
  C      -8.798978      1.410450      4.804857
  C      -8.463054      2.384488      5.785342
  H      -3.327269      3.692585      8.132332
  H      -4.369873      2.932628      6.920240
  H      -3.490855      5.870379      6.746931
  H      -4.949903      5.288371      7.619877
  H      -8.715548      6.706639      3.290105
  H      -6.856927      6.389795     -0.906282
  H      -4.629384      5.680718     -1.772111
  H      -2.800010      5.074525     -0.203469
  H      -3.160941      5.211047      2.242793
  H      -2.101887     -1.260342      4.839688
  H      -0.553609     -1.530671      4.020744
  H      -2.832547     -1.711060      2.689286
  H      -1.363440     -1.057496      1.912240
  H      -7.423301      3.345642      3.079005
  H      -7.103599      2.926465     -1.457358
  H      -5.275079      2.293363     -3.061126
  H      -3.071311      1.535722     -2.167805
  H      -2.750957      1.236203      0.254587
  H      -4.404701     -0.491405      6.026553
  H      -3.506699     -1.468126      7.211867
  H      -5.631553     -0.966466      8.177299
  H      -4.455116      0.072415      9.049248
  H      -7.697713      5.131006      8.296805
  H     -10.406608      4.977739      4.615462
  H     -10.955096      3.247948      2.902172
  H      -9.918108      0.984046      3.039145
  H      -8.334919      0.427207      4.849818
  N      -1.661870      2.868483      3.786342
  N      -1.277435      3.487074      2.928520
97
Coordinates from ORCA-job orca E -6705.990912962136
  N      -2.432962      3.433333      6.246444
  Mo     -2.288401      1.666108      5.397060
  N      -2.782031      0.505549      6.924666
  C      -1.783294      0.340381      7.981953
  C      -0.866590      1.555865      8.025240
  N      -0.426652      1.906919      6.641639
  C      -0.003455      3.333115      6.533159
  C      -1.255943      4.245966      6.499860
  C       0.658931      0.999927      6.165886
  C       0.433885      0.750835      4.672677
  N      -0.968068      0.469667      4.512287
  H      -1.131521      5.022092      5.720102
  H      -1.375719      4.784491      7.458463
  H       0.580168      3.428453      5.596689
  H       0.672962      3.593591      7.380491
  H       1.061072     -0.086366      4.324346
  H       0.730632      1.644831      4.092163
  H       0.569903      0.048743      6.706619
  H       1.645348      1.438234      6.390245
  H      -2.245351      0.222738      8.979505
  H      -1.196069     -0.588300      7.807482
  H      -1.421605      2.417500      8.416847
  H       0.011134      1.387123      8.672573
  C      -3.599918      3.715446      7.071062
  C      -4.239166      5.074843      6.820524
  O      -5.026085      5.088226      5.604661
  C      -4.503905      5.726867      4.543636
  O      -3.369213      6.162546      4.472805
  C      -5.540408      5.919357      3.463473
  N      -6.760138      6.232086      3.881158
  C      -7.674752      6.529019      2.916745
  N      -7.487148      6.540599      1.609935
  C      -6.243147      6.186274      1.168402
  C      -5.996616      6.108663     -0.223803
  C      -4.767957      5.684169     -0.679039
  C      -3.733295      5.345727      0.226867
  C      -3.934009      5.430195      1.586867
  C      -5.192234      5.855974      2.087404
  C      -1.449428     -0.824384      4.079487
  C      -2.124443     -0.841644      2.689733
  O      -2.788185      0.358959      2.235463
  C      -3.780274      0.932256      2.963530
  O      -3.781936      0.777712      4.251169
  C      -4.743576      1.730919      2.273193
  N      -5.690235      2.298300      3.079690
  C      -6.719326      2.907653      2.480698
  N      -6.999372      2.975770      1.181781
  C      -6.023405      2.496687      0.340082
  C      -6.236982      2.590630     -1.051233
  C      -5.236653      2.243001     -1.943977
  C      -3.990481      1.799108     -1.468436
  C      -3.778959      1.629586     -0.106307
  C      -4.794536      1.933136      0.831511
  C      -3.883287     -0.441615      7.013988
  C      -4.918199     -0.123534      8.088198
  O      -5.663977      1.082014      7.756280
  C      -6.805006      0.894857      7.059799
  O      -7.222579     -0.195333      6.704506
  C      -7.520351      2.203004      6.808411
  N      -7.267301      3.181831      7.666380
  C      -7.945511      4.345812      7.489162
  N      -8.803148      4.637041      6.534381
  C      -9.050760      3.651669      5.625935
  C      -9.929431      3.930822      4.550007
  C     -10.201997      2.953433      3.610766
  C      -9.623015      1.666373      3.726987
  C      -8.759578      1.365532      4.761764
  C      -8.444102      2.351846      5.731526
  H      -3.320890      3.689272      8.145781
  H      -4.360435      2.935295      6.930958
  H      -3.483246      5.872709      6.768817
  H      -4.957829      5.287941      7.625722
  H      -8.676132      6.766264      3.283568
  H      -6.810463      6.353931     -0.907586
  H      -4.588526      5.588330     -1.753342
  H      -2.778064      4.996054     -0.156009
  H      -3.140180      5.162563      2.283293
  H      -2.148855     -1.231761      4.815890
  H      -0.607451     -1.529890      4.017743
  H      -2.842222     -1.674875      2.656415
  H      -1.373232     -1.002581      1.910405
  H      -7.444271      3.381287      3.154085
  H      -7.207339      2.968241     -1.376442
  H      -5.409144      2.327451     -3.015316
  H      -3.186759      1.559027     -2.168588
  H      -2.819862      1.258433      0.244946
  H      -4.392654     -0.487481      6.041292
  H      -3.494817     -1.458499      7.231739
  H      -5.621428     -0.959621      8.198262
  H      -4.455932      0.101706      9.059449
  H      -7.746136      5.124093      8.231696
  H     -10.358617      4.931895      4.486740
  H     -10.857934      3.175945      2.766229
  H      -9.836620      0.914457      2.970198
  H      -8.299734      0.383791      4.836371
  N      -1.650361      2.883371      3.805519
  N      -1.244934      3.501480      2.956272
97
Coordinates from ORCA-job orca E -6705.991454661795
  N      -2.422339      3.435503      6.261628
  Mo     -2.286992      1.668993      5.409984
  N      -2.776793      0.510326      6.940513
  C      -1.769093      0.338773      7.987713
  C      -0.849240      1.551856      8.028109
  N      -0.416450      1.904760      6.642821
  C       0.003585      3.331526      6.533261
  C      -1.243757      4.242500      6.530908
  C       0.666617      0.998100      6.158677
  C       0.428611      0.740335      4.668067
  N      -0.976003      0.462863      4.522820
  H      -1.122264      5.042383      5.776641
  H      -1.358408      4.751415      7.506956
  H       0.566426      3.431335      5.591946
  H       0.690644      3.588856      7.363916
  H       1.049021     -0.102580      4.320632
  H       0.726065      1.628624      4.079033
  H       0.585256      0.048906      6.704095
  H       1.654673      1.440485      6.370569
  H      -2.222732      0.217623      8.988447
  H      -1.184843     -0.589956      7.804268
  H      -1.400720      2.413806      8.424194
  H       0.031538      1.379552      8.670262
  C      -3.595539      3.718217      7.078495
  C      -4.222538      5.084134      6.833634
  O      -5.011106      5.107652      5.620313
  C      -4.485227      5.755858      4.562963
  O      -3.346825      6.188186      4.494517
  C      -5.520426      5.955465      3.482890
  N      -6.733961      6.272652      3.900318
  C      -7.646884      6.569623      2.934441
  N      -7.463360      6.580762      1.627811
  C      -6.223744      6.218699      1.183604
  C      -5.983885      6.143805     -0.206007
  C      -4.760136      5.706670     -0.664840
  C      -3.723614      5.358476      0.236038
  C      -3.919116      5.444805      1.595529
  C      -5.172813      5.880230      2.099793
  C      -1.470195     -0.822161      4.078724
  C      -2.138043     -0.819878      2.685408
  O      -2.812964      0.381803      2.248250
  C      -3.802543      0.946748      2.985004
  O      -3.791034      0.792823      4.272837
  C      -4.775605      1.741594      2.303081
  N      -5.709103      2.316025      3.117719
  C      -6.739201      2.931256      2.525059
  N      -7.031578      3.000137      1.227487
  C      -6.071389      2.507715      0.380260
  C      -6.301866      2.592831     -1.010044
  C      -5.322291      2.219842     -1.916569
  C      -4.077385      1.764039     -1.452844
  C      -3.846122      1.610405     -0.087636
  C      -4.843808      1.935617      0.861451
  C      -3.880666     -0.433285      7.038323
  C      -4.915539     -0.100311      8.109796
  O      -5.665533      1.096245      7.755914
  C      -6.792197      0.893137      7.043320
  O      -7.194352     -0.204651      6.697507
  C      -7.511860      2.191852      6.764419
  N      -7.274104      3.184658      7.612307
  C      -7.954477      4.341898      7.409310
  N      -8.794055      4.615359      6.432356
  C      -9.025167      3.614805      5.532234
  C      -9.885963      3.875246      4.438970
  C     -10.153066      2.881506      3.521503
  C      -9.581638      1.594754      3.668550
  C      -8.731666      1.313866      4.719156
  C      -8.424300      2.318220      5.673020
  H      -3.325973      3.680768      8.156514
  H      -4.360368      2.943854      6.924108
  H      -3.461092      5.873555      6.779670
  H      -4.935024      5.303633      7.639972
  H      -8.646621      6.819520      3.304914
  H      -6.799947      6.398807     -0.885026
  H      -4.587975      5.613955     -1.734853
  H      -2.769440      4.997612     -0.151880
  H      -3.125389      5.172247      2.289423
  H      -2.179390     -1.226495      4.811728
  H      -0.635012     -1.539619      4.015080
  H      -2.847442     -1.660610      2.634325
  H      -1.380588     -0.957823      1.906209
  H      -7.450780      3.415893      3.202750
  H      -7.268997      2.980929     -1.325413
  H      -5.510428      2.293245     -2.989414
  H      -3.289086      1.502990     -2.162833
  H      -2.887637      1.229667      0.255611
  H      -4.391037     -0.486526      6.066307
  H      -3.495427     -1.450045      7.264030
  H      -5.615673     -0.936597      8.238933
  H      -4.452277      0.146477      9.074833
  H      -7.769995      5.130228      8.141194
  H     -10.309989      4.876772      4.351560
  H     -10.795616      3.090530      2.666980
  H      -9.787207      0.825849      2.918917
  H      -8.275862      0.332322      4.816610
  N      -1.641061      2.881380      3.820815
  N      -1.222299      3.495221      2.974779
97
Coordinates from ORCA-job orca E -6705.991804644393
  N      -2.399524      3.431661      6.262104
  Mo     -2.275886      1.662985      5.411354
  N      -2.771708      0.513921      6.946613
  C      -1.759780      0.329258      7.985596
  C      -0.829999      1.533407      8.026856
  N      -0.397087      1.888903      6.643451
  C       0.022046      3.314756      6.535943
  C      -1.216840      4.227360      6.549152
  C       0.682123      0.981092      6.153626
  C       0.435127      0.715615      4.664765
  N      -0.972165      0.443674      4.532206
  H      -1.090568      5.041437      5.814205
  H      -1.328353      4.715465      7.536363
  H       0.573186      3.416187      5.595069
  H       0.712185      3.568715      7.356951
  H       1.047812     -0.134318      4.320443
  H       0.736021      1.597280      4.067063
  H       0.604384      0.033237      6.702665
  H       1.672067      1.424987      6.356433
  H      -2.209246      0.208336      8.988396
  H      -1.185051     -0.603171      7.795299
  H      -1.374206      2.397585      8.427838
  H       0.049299      1.351250      8.666624
  C      -3.575770      3.716219      7.075493
  C      -4.191571      5.092921      6.843387
  O      -4.985327      5.130918      5.633718
  C      -4.456496      5.765650      4.572853
  O      -3.311540      6.174505      4.500365
  C      -5.496536      5.971331      3.500918
  N      -6.708766      6.282309      3.934053
  C      -7.633638      6.576636      2.984185
  N      -7.466858      6.601765      1.680934
  C      -6.227956      6.251041      1.219682
  C      -6.003328      6.181248     -0.173183
  C      -4.783062      5.755773     -0.651259
  C      -3.734069      5.417793      0.233409
  C      -3.914553      5.496242      1.594674
  C      -5.162903      5.910143      2.115429
  C      -1.475626     -0.836012      4.081667
  C      -2.128179     -0.821851      2.680173
  O      -2.809384      0.378880      2.250468
  C      -3.796893      0.943163      2.989677
  O      -3.785770      0.792595      4.278161
  C      -4.772253      1.735723      2.308842
  N      -5.697114      2.316465      3.129792
  C      -6.722316      2.946334      2.543063
  N      -7.016744      3.027865      1.243475
  C      -6.068834      2.521150      0.392026
  C      -6.305959      2.613817     -0.996763
  C      -5.339521      2.220809     -1.907697
  C      -4.099820      1.737253     -1.449246
  C      -3.861957      1.579380     -0.086386
  C      -4.846710      1.928001      0.868214
  C      -3.891409     -0.405379      7.062766
  C      -4.913915     -0.025957      8.128189
  O      -5.663869      1.156612      7.735820
  C      -6.788735      0.926905      7.023092
  O      -7.181461     -0.183770      6.703304
  C      -7.525432      2.210478      6.721120
  N      -7.293998      3.227872      7.540384
  C      -7.989681      4.373256      7.314750
  N      -8.839306      4.613753      6.338182
  C      -9.065716      3.587320      5.465983
  C      -9.936507      3.809946      4.369098
  C     -10.205625      2.787941      3.485616
  C      -9.620850      1.510556      3.665192
  C      -8.754156      1.267454      4.710936
  C      -8.448608      2.299467      5.634769
  H      -3.314314      3.662034      8.156199
  H      -4.347034      2.950217      6.905170
  H      -3.421459      5.879927      6.788980
  H      -4.901747      5.315290      7.658121
  H      -8.630954      6.816185      3.368297
  H      -6.829691      6.428818     -0.837653
  H      -4.622486      5.663538     -1.724985
  H      -2.779389      5.067546     -0.170606
  H      -3.111646      5.228608      2.274786
  H      -2.198946     -1.233489      4.811505
  H      -0.645904     -1.565733      4.024929
  H      -2.829557     -1.670095      2.610402
  H      -1.359996     -0.940377      1.905525
  H      -7.425232      3.438152      3.227742
  H      -7.268564      3.021457     -1.307408
  H      -5.532893      2.299896     -2.978414
  H      -3.320735      1.458144     -2.161467
  H      -2.906572      1.178224      0.253351
  H      -4.406059     -0.467517      6.093664
  H      -3.527090     -1.423421      7.307855
  H      -5.615063     -0.852546      8.299096
  H      -4.438764      0.257356      9.076597
  H      -7.812689      5.182161      8.028742
  H     -10.368285      4.806453      4.254331
  H     -10.856404      2.968152      2.628715
  H      -9.830613      0.719810      2.946678
  H      -8.288608      0.292255      4.832525
  N      -1.617360      2.868549      3.824710
  N      -1.188781      3.477316      2.979944
97
Coordinates from ORCA-job orca E -6705.991969301313
  N      -2.384559      3.435326      6.281856
  Mo     -2.271786      1.669256      5.423371
  N      -2.764324      0.520166      6.959343
  C      -1.744517      0.324901      7.987967
  C      -0.807238      1.523191      8.028302
  N      -0.382491      1.882394      6.643369
  C       0.037355      3.307351      6.532629
  C      -1.199637      4.221218      6.582044
  C       0.691671      0.975040      6.142770
  C       0.429507      0.705731      4.657147
  N      -0.979562      0.440770      4.541153
  H      -1.079874      5.058390      5.871216
  H      -1.302533      4.679414      7.585001
  H       0.563961      3.410457      5.575506
  H       0.751438      3.557282      7.338252
  H       1.033361     -0.149600      4.311082
  H       0.730028      1.582846      4.052232
  H       0.621634      0.028169      6.694690
  H       1.682863      1.420484      6.332552
  H      -2.186018      0.199557      8.993838
  H      -1.176327     -0.608264      7.786651
  H      -1.343947      2.387910      8.438126
  H       0.075078      1.332949      8.661269
  C      -3.561193      3.722496      7.091220
  C      -4.168604      5.101737      6.854135
  O      -4.967591      5.142497      5.652413
  C      -4.429683      5.762510      4.585322
  O      -3.278037      6.169560      4.512204
  C      -5.468395      5.974257      3.511966
  N      -6.679315      6.301695      3.946674
  C      -7.604392      6.595155      2.994566
  N      -7.438490      6.606449      1.686402
  C      -6.203337      6.248972      1.227681
  C      -5.982773      6.166545     -0.167209
  C      -4.768084      5.731011     -0.642206
  C      -3.715863      5.386583      0.241187
  C      -3.892933      5.477162      1.605151
  C      -5.138957      5.907078      2.126780
  C      -1.495404     -0.829356      4.077676
  C      -2.134489     -0.794891      2.669497
  O      -2.826087      0.405875      2.255573
  C      -3.811092      0.963592      3.003333
  O      -3.794774      0.812988      4.292829
  C      -4.790804      1.756637      2.331899
  N      -5.708464      2.334010      3.161998
  C      -6.727452      2.980784      2.592924
  N      -7.023105      3.084879      1.300115
  C      -6.090694      2.569076      0.435141
  C      -6.341265      2.668531     -0.951881
  C      -5.394291      2.258166     -1.875875
  C      -4.160720      1.749275     -1.432517
  C      -3.910404      1.586743     -0.072729
  C      -4.875815      1.954242      0.894664
  C      -3.892172     -0.386658      7.087112
  C      -4.910721      0.024060      8.144406
  O      -5.666830      1.190867      7.720321
  C      -6.782776      0.936860      7.000054
  O      -7.162354     -0.183778      6.697821
  C      -7.529384      2.207801      6.671081
  N      -7.307413      3.241940      7.472054
  C      -8.009249      4.376823      7.217746
  N      -8.862801      4.590953      6.237743
  C      -9.085291      3.547834      5.391514
  C      -9.965359      3.743498      4.299247
  C     -10.232833      2.703011      3.439975
  C      -9.629726      1.434353      3.632932
  C      -8.748467      1.218081      4.667293
  C      -8.452561      2.268416      5.577393
  H      -3.301906      3.662198      8.168964
  H      -4.338652      2.966199      6.916504
  H      -3.393150      5.871266      6.788172
  H      -4.868866      5.341750      7.662088
  H      -8.598602      6.833977      3.377488
  H      -6.810689      6.413407     -0.832711
  H      -4.611988      5.628268     -1.716549
  H      -2.764919      5.031135     -0.161008
  H      -3.089394      5.204591      2.286898
  H      -2.230945     -1.220909      4.801650
  H      -0.674189     -1.571894      4.022371
  H      -2.824763     -1.651068      2.575250
  H      -1.356260     -0.887277      1.899019
  H      -7.424755      3.467355      3.284808
  H      -7.301713      3.090419     -1.251561
  H      -5.601499      2.337329     -2.947682
  H      -3.398623      1.449591     -2.156413
  H      -2.964961      1.161144      0.252529
  H      -4.406745     -0.458703      6.118814
  H      -3.539267     -1.404007      7.348237
  H      -5.608961     -0.797668      8.347388
  H      -4.429844      0.339792      9.079372
  H      -7.839455      5.201551      7.918749
  H     -10.405395      4.734211      4.167379
  H     -10.892291      2.862595      2.587352
  H      -9.837776      0.628178      2.932485
  H      -8.271499      0.249422      4.801338
  N      -1.602739      2.873522      3.842636
  N      -1.155509      3.481427      3.006118
97
Coordinates from ORCA-job orca E -6705.992274853457
  N      -2.392112      3.435729      6.280854
  Mo     -2.270859      1.667932      5.419781
  N      -2.766329      0.519301      6.955957
  C      -1.747849      0.326894      7.988340
  C      -0.812162      1.527497      8.030042
  N      -0.388209      1.885624      6.644872
  C       0.030280      3.311436      6.529107
  C      -1.208181      4.221807      6.592358
  C       0.690021      0.978633      6.149259
  C       0.432975      0.705976      4.663433
  N      -0.976410      0.440866      4.542662
  H      -1.089163      5.070460      5.893290
  H      -1.312436      4.666759      7.602579
  H       0.544423      3.414944      5.563261
  H       0.756121      3.561706      7.325402
  H       1.039181     -0.149630      4.320144
  H       0.734731      1.582181      4.057824
  H       0.619916      0.033517      6.703507
  H       1.680084      1.426308      6.341518
  H      -2.191846      0.201466      8.992869
  H      -1.176533     -0.605607      7.788877
  H      -1.349773      2.391992      8.439174
  H       0.071025      1.339027      8.662661
  C      -3.572888      3.718233      7.084437
  C      -4.165858      5.102700      6.858404
  O      -4.960613      5.155664      5.650797
  C      -4.419613      5.765354      4.581212
  O      -3.266383      6.152519      4.504484
  C      -5.458322      5.982226      3.508545
  N      -6.666111      6.309783      3.938045
  C      -7.590580      6.609343      2.984462
  N      -7.423597      6.622701      1.676961
  C      -6.190172      6.258086      1.220286
  C      -5.969010      6.173387     -0.175865
  C      -4.755443      5.726800     -0.649152
  C      -3.706370      5.379042      0.239499
  C      -3.884931      5.475247      1.606511
  C      -5.129373      5.913700      2.125041
  C      -1.492008     -0.825499      4.070206
  C      -2.107639     -0.782228      2.658335
  O      -2.811112      0.415876      2.251855
  C      -3.803619      0.961366      2.999196
  O      -3.784312      0.805068      4.286980
  C      -4.788957      1.751810      2.328929
  N      -5.702569      2.332781      3.164170
  C      -6.724272      2.979446      2.595925
  N      -7.027226      3.081033      1.298874
  C      -6.097095      2.563650      0.432199
  C      -6.350848      2.665158     -0.952745
  C      -5.407535      2.250964     -1.876386
  C      -4.177755      1.731580     -1.437783
  C      -3.923250      1.570876     -0.079490
  C      -4.882182      1.945577      0.890751
  C      -3.895421     -0.389854      7.084007
  C      -4.918911      0.020042      8.141059
  O      -5.672109      1.190024      7.723148
  C      -6.781047      0.941727      6.995959
  O      -7.156342     -0.175906      6.686685
  C      -7.528761      2.211702      6.672021
  N      -7.309111      3.244735      7.477012
  C      -8.015642      4.375711      7.231006
  N      -8.876047      4.585081      6.258393
  C      -9.096338      3.543044      5.409006
  C      -9.984217      3.734009      4.324808
  C     -10.247067      2.695087      3.458506
  C      -9.631397      1.435654      3.640761
  C      -8.744117      1.224863      4.672210
  C      -8.453377      2.270800      5.585086
  H      -3.323670      3.645274      8.164707
  H      -4.354210      2.968630      6.892921
  H      -3.382532      5.870538      6.804801
  H      -4.866972      5.338056      7.669044
  H      -8.589170      6.861988      3.371496
  H      -6.795782      6.423730     -0.844410
  H      -4.598797      5.621068     -1.724341
  H      -2.759310      5.023474     -0.157957
  H      -3.083778      5.200733      2.293426
  H      -2.237326     -1.213706      4.778306
  H      -0.678497     -1.571862      4.024180
  H      -2.782818     -1.646333      2.542665
  H      -1.317807     -0.854514      1.901272
  H      -7.419505      3.465961      3.289941
  H      -7.308654      3.094029     -1.248434
  H      -5.614062      2.335076     -2.943013
  H      -3.419501      1.425520     -2.162332
  H      -2.980902      1.138658      0.241466
  H      -4.407228     -0.465043      6.114282
  H      -3.541285     -1.407674      7.347366
  H      -5.620318     -0.800851      8.340097
  H      -4.439906      0.331932      9.078154
  H      -7.839743      5.200292      7.924183
  H     -10.430959      4.718931      4.199496
  H     -10.912969      2.849837      2.610405
  H      -9.833529      0.628336      2.927932
  H      -8.257456      0.262398      4.796101
  N      -1.597639      2.872687      3.837489
  N      -1.144747      3.480105      3.004312
97
Coordinates from ORCA-job orca E -6705.992436935713
  N      -2.389554      3.438700      6.282093
  Mo     -2.271513      1.673266      5.418107
  N      -2.765327      0.524501      6.955289
  C      -1.748417      0.334492      7.990328
  C      -0.810949      1.534183      8.028172
  N      -0.389433      1.886923      6.640403
  C       0.033705      3.310871      6.520253
  C      -1.205903      4.223067      6.591932
  C       0.686174      0.976376      6.146662
  C       0.428759      0.707395      4.661598
  N      -0.979863      0.444980      4.539471
  H      -1.090616      5.075605      5.895141
  H      -1.307543      4.662889      7.604594
  H       0.541636      3.411051      5.547089
  H       0.770383      3.559502      7.312315
  H       1.034979     -0.146483      4.315622
  H       0.729442      1.585621      4.059211
  H       0.611759      0.032009      6.700915
  H       1.676475      1.419740      6.340682
  H      -2.194159      0.212920      8.994742
  H      -1.178152     -0.599630      7.794795
  H      -1.346130      2.400820      8.436007
  H       0.073786      1.346752      8.659811
  C      -3.568513      3.717993      7.086275
  C      -4.163971      5.104471      6.870232
  O      -4.956529      5.159124      5.660280
  C      -4.419585      5.774157      4.590443
  O      -3.271437      6.171180      4.510928
  C      -5.459049      5.979774      3.517852
  N      -6.668253      6.306881      3.947348
  C      -7.592149      6.608921      2.996947
  N      -7.420730      6.623633      1.690541
  C      -6.184445      6.250658      1.231007
  C      -5.959960      6.169619     -0.163304
  C      -4.746622      5.721997     -0.636620
  C      -3.703643      5.377465      0.254440
  C      -3.883090      5.467086      1.616588
  C      -5.126079      5.904176      2.133577
  C      -1.496716     -0.819737      4.064774
  C      -2.111233     -0.775171      2.652012
  O      -2.817135      0.421580      2.249166
  C      -3.809158      0.964873      2.999304
  O      -3.787616      0.807743      4.288571
  C      -4.794009      1.753780      2.328036
  N      -5.711042      2.334790      3.155303
  C      -6.733315      2.973621      2.577206
  N      -7.032116      3.071323      1.281923
  C      -6.098008      2.554840      0.423188
  C      -6.348638      2.650179     -0.963099
  C      -5.405427      2.230891     -1.883320
  C      -4.178171      1.714393     -1.438190
  C      -3.926068      1.561982     -0.078231
  C      -4.886271      1.939307      0.888441
  C      -3.893424     -0.388032      7.083674
  C      -4.918665      0.017974      8.141146
  O      -5.673372      1.189370      7.728756
  C      -6.781524      0.942960      6.999395
  O      -7.159092     -0.173895      6.688706
  C      -7.527860      2.214010      6.674164
  N      -7.308385      3.243465      7.477658
  C      -8.018615      4.375192      7.237902
  N      -8.884655      4.586008      6.270581
  C      -9.100690      3.546143      5.412769
  C      -9.990496      3.737992      4.325868
  C     -10.244897      2.702597      3.449743
  C      -9.616831      1.445365      3.621035
  C      -8.730608      1.232768      4.659647
  C      -8.449793      2.276606      5.584945
  H      -3.321242      3.637938      8.168900
  H      -4.348106      2.969493      6.888946
  H      -3.385150      5.881588      6.823866
  H      -4.868274      5.326112      7.686760
  H      -8.589265      6.854312      3.381372
  H      -6.783851      6.421880     -0.830714
  H      -4.587763      5.618284     -1.710240
  H      -2.753511      5.011122     -0.147243
  H      -3.083890      5.192012      2.300681
  H      -2.243096     -1.206015      4.770481
  H      -0.684692     -1.566258      4.019252
  H      -2.784071     -1.639868      2.531452
  H      -1.319999     -0.842260      1.895642
  H      -7.430234      3.463279      3.264926
  H      -7.303316      3.078835     -1.262728
  H      -5.609747      2.309522     -2.951581
  H      -3.418431      1.406345     -2.157923
  H      -2.982847      1.134388      0.247461
  H      -4.403197     -0.466831      6.113256
  H      -3.535744     -1.404718      7.350153
  H      -5.620423     -0.805354      8.335799
  H      -4.439309      0.326429      9.079483
  H      -7.840023      5.198912      7.929581
  H     -10.449164      4.722769      4.212992
  H     -10.917675      2.858007      2.607790
  H      -9.818487      0.644718      2.912112
  H      -8.233931      0.272684      4.775879
  N      -1.608136      2.879931      3.830108
  N      -1.159797      3.488198      2.996371
97
Coordinates from ORCA-job orca E -6705.992611434088
  N      -2.383841      3.435082      6.269953
  Mo     -2.264624      1.666913      5.411218
  N      -2.765527      0.523581      6.950673
  C      -1.755072      0.335174      7.992061
  C      -0.816312      1.533429      8.030447
  N      -0.390218      1.881666      6.643033
  C       0.034680      3.305206      6.521388
  C      -1.200113      4.216643      6.584127
  C       0.687535      0.968788      6.157126
  C       0.438995      0.699854      4.670684
  N      -0.969180      0.436819      4.540351
  H      -1.079503      5.065183      5.889271
  H      -1.304260      4.655502      7.594389
  H       0.545144      3.402263      5.553987
  H       0.765269      3.554986      7.312039
  H       1.048186     -0.152830      4.327587
  H       0.742432      1.578560      4.070681
  H       0.607092      0.025180      6.711710
  H       1.677280      1.411096      6.358323
  H      -2.207198      0.218568      8.994144
  H      -1.185306     -0.600911      7.803161
  H      -1.351066      2.401926      8.434636
  H       0.066365      1.346328      8.664344
  C      -3.563330      3.712697      7.074460
  C      -4.167871      5.097701      6.857744
  O      -4.968033      5.146315      5.656948
  C      -4.432572      5.763246      4.585921
  O      -3.283297      6.166534      4.506404
  C      -5.472010      5.970816      3.512408
  N      -6.684345      6.296060      3.940506
  C      -7.603787      6.604940      2.986276
  N      -7.425667      6.634805      1.680900
  C      -6.189190      6.269042      1.226424
  C      -5.958475      6.205793     -0.167974
  C      -4.742666      5.757942     -0.641777
  C      -3.704324      5.396769      0.249735
  C      -3.888769      5.469018      1.611303
  C      -5.134019      5.906148      2.128553
  C      -1.481358     -0.828362      4.062977
  C      -2.087060     -0.783296      2.646962
  O      -2.796344      0.410097      2.243745
  C      -3.791849      0.950520      2.990450
  O      -3.775629      0.793378      4.276815
  C      -4.776361      1.738452      2.317006
  N      -5.693417      2.320634      3.145098
  C      -6.716070      2.964952      2.571564
  N      -7.013941      3.069177      1.279837
  C      -6.082444      2.548417      0.416710
  C      -6.335705      2.650938     -0.968918
  C      -5.395734      2.229148     -1.893516
  C      -4.166645      1.706441     -1.450503
  C      -3.913464      1.546763     -0.093684
  C      -4.871734      1.924354      0.877428
  C      -3.898535     -0.381886      7.082325
  C      -4.917886      0.031668      8.140921
  O      -5.670601      1.204128      7.728985
  C      -6.787004      0.955647      7.008594
  O      -7.168714     -0.162379      6.703690
  C      -7.534914      2.225328      6.681910
  N      -7.315634      3.255932      7.486720
  C      -8.031443      4.385081      7.251002
  N      -8.907939      4.590156      6.291972
  C      -9.125255      3.549202      5.435724
  C     -10.026134      3.735545      4.358017
  C     -10.278798      2.700425      3.482776
  C      -9.637972      1.450458      3.648599
  C      -8.742380      1.241899      4.678605
  C      -8.462625      2.284909      5.600026
  H      -3.314248      3.634298      8.155323
  H      -4.341588      2.962094      6.880141
  H      -3.395370      5.876299      6.804847
  H      -4.868887      5.318357      7.674432
  H      -8.600788      6.841035      3.364845
  H      -6.779345      6.470278     -0.835962
  H      -4.579235      5.668862     -1.715182
  H      -2.755239      5.035974     -0.149666
  H      -3.092530      5.184123      2.295226
  H      -2.231848     -1.216352      4.765085
  H      -0.667128     -1.573981      4.021266
  H      -2.754207     -1.650871      2.518003
  H      -1.290206     -0.842634      1.895806
  H      -7.411098      3.457991      3.261967
  H      -7.290707      3.086489     -1.265021
  H      -5.602563      2.312269     -2.962142
  H      -3.407079      1.398729     -2.171423
  H      -2.966068      1.116952      0.228696
  H      -4.408876     -0.461680      6.112475
  H      -3.545585     -1.398481      7.353784
  H      -5.621929     -0.788174      8.339786
  H      -4.432967      0.340032      9.076488
  H      -7.855801      5.212323      7.951511
  H     -10.492959      4.715446      4.248314
  H     -10.959559      2.848172      2.640280
  H      -9.836837      0.647745      2.934702
  H      -8.233842      0.286253      4.785337
  N      -1.601648      2.873133      3.817534
  N      -1.152393      3.481817      2.984222
97
Coordinates from ORCA-job orca E -6705.992663708536
  N      -2.373662      3.439074      6.289377
  Mo     -2.262432      1.674827      5.423387
  N      -2.759008      0.529377      6.962549
  C      -1.745029      0.332748      7.997298
  C      -0.801892      1.527053      8.035448
  N      -0.382031      1.879353      6.646219
  C       0.041692      3.303270      6.526578
  C      -1.190215      4.213306      6.618520
  C       0.693049      0.968160      6.151197
  C       0.435159      0.702754      4.665835
  N      -0.973347      0.442008      4.545455
  H      -1.073292      5.082134      5.948456
  H      -1.290062      4.621100      7.642463
  H       0.533332      3.404629      5.551971
  H       0.785649      3.548354      7.303837
  H       1.041016     -0.150022      4.317281
  H       0.735812      1.582798      4.065777
  H       0.616788      0.022927      6.704370
  H       1.683294      1.410807      6.347047
  H      -2.192762      0.211888      9.000591
  H      -1.179509     -0.603200      7.800757
  H      -1.331776      2.395331      8.446880
  H       0.083483      1.334290      8.663865
  C      -3.556609      3.717441      7.085018
  C      -4.155553      5.105599      6.871350
  O      -4.952311      5.159694      5.667258
  C      -4.413210      5.764863      4.594437
  O      -3.262867      6.158582      4.512413
  C      -5.452018      5.970193      3.519058
  N      -6.660044      6.311707      3.944427
  C      -7.574278      6.617241      2.984078
  N      -7.394029      6.636115      1.679319
  C      -6.164841      6.257250      1.231735
  C      -5.934516      6.179127     -0.162005
  C      -4.727131      5.714123     -0.629274
  C      -3.692226      5.338245      0.260992
  C      -3.876873      5.430497      1.624979
  C      -5.116438      5.892121      2.138827
  C      -1.490571     -0.816266      4.056033
  C      -2.094485     -0.753944      2.636624
  O      -2.817285      0.436880      2.249221
  C      -3.809833      0.967975      3.005899
  O      -3.784051      0.811111      4.294137
  C      -4.802181      1.753535      2.343291
  N      -5.709766      2.335113      3.185261
  C      -6.735236      2.986367      2.627871
  N      -7.047909      3.094932      1.336386
  C      -6.128349      2.571588      0.459395
  C      -6.397680      2.680829     -0.922193
  C      -5.471098      2.257629     -1.858717
  C      -4.239553      1.726204     -1.431998
  C      -3.971031      1.561028     -0.080060
  C      -4.914516      1.940975      0.904258
  C      -3.894575     -0.371546      7.095663
  C      -4.915639      0.052349      8.146971
  O      -5.669442      1.218914      7.718844
  C      -6.773215      0.960299      6.984279
  O      -7.143878     -0.161784      6.680504
  C      -7.524094      2.225226      6.638320
  N      -7.318654      3.266247      7.438659
  C      -8.036184      4.389706      7.177395
  N      -8.907311      4.578194      6.205419
  C      -9.116637      3.527778      5.365970
  C     -10.016921      3.699028      4.286942
  C     -10.257634      2.653822      3.422353
  C      -9.603751      1.410883      3.602375
  C      -8.707529      1.215870      4.630722
  C      -8.441974      2.268617      5.542343
  H      -3.315973      3.630779      8.166697
  H      -4.337171      2.972373      6.879726
  H      -3.378887      5.884317      6.825507
  H      -4.860182      5.324192      7.688079
  H      -8.572923      6.876374      3.365557
  H      -6.750871      6.445998     -0.833108
  H      -4.564224      5.608714     -1.704034
  H      -2.749642      4.960550     -0.135385
  H      -3.083960      5.138270      2.310144
  H      -2.246048     -1.207394      4.757279
  H      -0.676591     -1.566762      4.008400
  H      -2.751338     -1.628391      2.489484
  H      -1.292873     -0.788854      1.885726
  H      -7.422842      3.476606      3.327593
  H      -7.355809      3.121798     -1.205586
  H      -5.690613      2.345206     -2.924251
  H      -3.490674      1.415099     -2.162924
  H      -3.022680      1.124985      0.228208
  H      -4.400995     -0.456711      6.124274
  H      -3.545695     -1.386456      7.376278
  H      -5.618564     -0.765969      8.353223
  H      -4.432391      0.372257      9.080036
  H      -7.863460      5.226539      7.859641
  H     -10.491570      4.674117      4.164703
  H     -10.939863      2.787743      2.578342
  H      -9.794576      0.600092      2.898142
  H      -8.190449      0.266604      4.750212
  N      -1.603340      2.886527      3.830963
  N      -1.147846      3.499125      3.002809
97
Coordinates from ORCA-job orca E -6705.992832209469
  N      -2.378660      3.438197      6.283960
  Mo     -2.262798      1.669451      5.420912
  N      -2.763420      0.525849      6.960791
  C      -1.752166      0.331419      7.999281
  C      -0.809591      1.526360      8.039813
  N      -0.385905      1.877948      6.651964
  C       0.037288      3.302535      6.530302
  C      -1.195596      4.212507      6.622288
  C       0.691611      0.966165      6.162226
  C       0.440141      0.698987      4.675884
  N      -0.968628      0.436778      4.549854
  H      -1.074018      5.085741      5.956370
  H      -1.300992      4.616120      7.649032
  H       0.527488      3.403506      5.553437
  H       0.782738      3.547952      7.306916
  H       1.048244     -0.154097      4.330609
  H       0.743333      1.578622      4.075960
  H       0.612608      0.021031      6.715708
  H       1.681394      1.409506      6.362825
  H      -2.203334      0.211473      9.001012
  H      -1.185076     -0.604694      7.805950
  H      -1.340585      2.394625      8.449743
  H       0.074503      1.333483      8.669995
  C      -3.565402      3.718136      7.073779
  C      -4.154744      5.107044      6.860474
  O      -4.955420      5.173695      5.658199
  C      -4.412879      5.772770      4.581446
  O      -3.258010      6.155590      4.497924
  C      -5.452903      5.985020      3.505819
  N      -6.661427      6.320899      3.933039
  C      -7.578723      6.635822      2.977923
  N      -7.400492      6.666571      1.673471
  C      -6.168756      6.285920      1.218813
  C      -5.939314      6.218557     -0.177391
  C      -4.731982      5.760991     -0.648667
  C      -3.695998      5.379447      0.239536
  C      -3.879335      5.459283      1.604974
  C      -5.118358      5.914106      2.122850
  C      -1.482354     -0.822299      4.058025
  C      -2.071021     -0.759371      2.635035
  O      -2.801321      0.427714      2.245857
  C      -3.797996      0.956089      2.999262
  O      -3.775839      0.798575      4.287525
  C      -4.788309      1.742191      2.331769
  N      -5.696027      2.328540      3.170049
  C      -6.714738      2.985388      2.609081
  N      -7.020178      3.098732      1.316792
  C      -6.101258      2.569122      0.444207
  C      -6.363808      2.682561     -0.937463
  C      -5.443635      2.243041     -1.873903
  C      -4.225269      1.690597     -1.446823
  C      -3.957377      1.531657     -0.089371
  C      -4.896378      1.926352      0.893180
  C      -3.898091     -0.377902      7.092407
  C      -4.920935      0.042145      8.145158
  O      -5.673235      1.211269      7.723713
  C      -6.777647      0.957426      6.992306
  O      -7.151138     -0.162565      6.688119
  C      -7.527001      2.223311      6.653172
  N      -7.307532      3.266104      7.444337
  C      -8.024434      4.389535      7.191655
  N      -8.911467      4.574859      6.237022
  C      -9.132180      3.521479      5.399744
  C     -10.049049      3.688305      4.334790
  C     -10.300765      2.642096      3.471797
  C      -9.640517      1.402885      3.637347
  C      -8.730047      1.211713      4.654069
  C      -8.455089      2.264960      5.566728
  H      -3.330457      3.628773      8.155541
  H      -4.349193      2.977440      6.861445
  H      -3.373586      5.875569      6.814927
  H      -4.851551      5.328847      7.676411
  H      -8.574550      6.881961      3.358199
  H      -6.757485      6.491419     -0.845555
  H      -4.569884      5.665777     -1.724799
  H      -2.752672      5.006102     -0.160281
  H      -3.084971      5.162774      2.288425
  H      -2.244245     -1.212395      4.750624
  H      -0.670422     -1.573382      4.019133
  H      -2.718386     -1.639379      2.477535
  H      -1.261722     -0.784768      1.893693
  H      -7.403654      3.476421      3.306197
  H      -7.312548      3.138087     -1.221697
  H      -5.658579      2.332567     -2.939558
  H      -3.483132      1.362533     -2.180276
  H      -3.019243      1.081836      0.218805
  H      -4.403560     -0.463205      6.120488
  H      -3.547566     -1.393066      7.371849
  H      -5.624733     -0.776164      8.347264
  H      -4.437941      0.356776      9.079824
  H      -7.833139      5.228479      7.858137
  H     -10.528576      4.661478      4.224286
  H     -11.000522      2.774057      2.649429
  H      -9.843168      0.592929      2.939510
  H      -8.212328      0.266651      4.768634
  N      -1.595109      2.877502      3.827122
  N      -1.138994      3.487611      2.997756
97
Coordinates from ORCA-job orca E -6705.992824371183
  N      -2.374565      3.445338      6.285501
  Mo     -2.263781      1.678180      5.421875
  N      -2.761887      0.534126      6.961996
  C      -1.750176      0.340373      8.000355
  C      -0.806228      1.534643      8.037291
  N      -0.384888      1.882715      6.647306
  C       0.042383      3.305799      6.522260
  C      -1.191653      4.217354      6.623652
  C       0.688746      0.967432      6.157509
  C       0.434362      0.701607      4.672236
  N      -0.974513      0.443778      4.547662
  H      -1.072949      5.094577      5.961759
  H      -1.295117      4.613953      7.652299
  H       0.526565      3.405667      5.538119
  H       0.797479      3.550108      7.295913
  H       1.040106     -0.152304      4.325569
  H       0.737824      1.581117      4.072585
  H       0.607093      0.023132      6.711321
  H       1.679654      1.406174      6.357184
  H      -2.200168      0.221890      9.003065
  H      -1.184186     -0.596760      7.807817
  H      -1.335314      2.404238      8.446612
  H       0.078847      1.342140      8.666732
  C      -3.559994      3.722000      7.079299
  C      -4.151791      5.113313      6.873098
  O      -4.949284      5.179114      5.668935
  C      -4.403629      5.769877      4.590261
  O      -3.249922      6.154236      4.505517
  C      -5.442392      5.977443      3.513636
  N      -6.649708      6.315377      3.939151
  C      -7.566694      6.631506      2.985065
  N      -7.386521      6.656487      1.679635
  C      -6.154758      6.267964      1.224579
  C      -5.924202      6.199036     -0.170052
  C      -4.715134      5.731500     -0.642202
  C      -3.684419      5.357787      0.252802
  C      -3.869046      5.440297      1.616686
  C      -5.105881      5.895747      2.129449
  C      -1.492769     -0.813444      4.055219
  C      -2.079617     -0.749963      2.632261
  O      -2.812266      0.435466      2.244869
  C      -3.806496      0.965422      3.001230
  O      -3.780813      0.810211      4.291731
  C      -4.797098      1.751560      2.333848
  N      -5.705117      2.337994      3.170181
  C      -6.725644      2.990006      2.603679
  N      -7.030146      3.103554      1.311129
  C      -6.108871      2.576217      0.442805
  C      -6.371114      2.687680     -0.940162
  C      -5.450321      2.247812     -1.873032
  C      -4.233585      1.694092     -1.442901
  C      -3.968371      1.534146     -0.086669
  C      -4.906096      1.931664      0.894149
  C      -3.893817     -0.374296      7.089731
  C      -4.921280      0.038875      8.140415
  O      -5.676357      1.207169      7.719592
  C      -6.781810      0.952034      6.988512
  O      -7.159654     -0.168609      6.687011
  C      -7.528699      2.219494      6.645619
  N      -7.305657      3.262850      7.429337
  C      -8.023294      4.388115      7.179515
  N      -8.916033      4.572596      6.231865
  C      -9.135509      3.516731      5.392922
  C     -10.054225      3.680641      4.325888
  C     -10.306817      2.636216      3.470243
  C      -9.639857      1.398106      3.632135
  C      -8.729900      1.209124      4.654139
  C      -8.458197      2.262389      5.566974
  H      -3.324506      3.625455      8.161645
  H      -4.343303      2.982316      6.865076
  H      -3.373253      5.886145      6.831447
  H      -4.852476      5.328593      7.690395
  H      -8.562002      6.878719      3.364540
  H      -6.740885      6.475328     -0.838775
  H      -4.552142      5.637715     -1.715610
  H      -2.741446      4.980018     -0.145219
  H      -3.077247      5.147534      2.303504
  H      -2.255919     -1.198934      4.744380
  H      -0.685249     -1.566293      4.017795
  H      -2.725332     -1.629852      2.472222
  H      -1.269525     -0.773680      1.892215
  H      -7.415251      3.480651      3.301312
  H      -7.318185      3.144052     -1.226555
  H      -5.663243      2.338331     -2.937754
  H      -3.490570      1.366686     -2.172637
  H      -3.030971      1.084323      0.223351
  H      -4.396663     -0.459868      6.116491
  H      -3.539557     -1.388608      7.367999
  H      -5.623017     -0.783253      8.336972
  H      -4.442046      0.352128      9.077613
  H      -7.837360      5.230930      7.860830
  H     -10.536639      4.651895      4.212888
  H     -11.007762      2.765226      2.644825
  H      -9.835286      0.584396      2.921215
  H      -8.203390      0.262995      4.760031
  N      -1.602312      2.888200      3.825218
  N      -1.151004      3.499098      2.995554
97
Coordinates from ORCA-job orca E -6705.993007308817
  N      -2.374481      3.444119      6.280575
  Mo     -2.262126      1.675523      5.420869
  N      -2.762472      0.533628      6.961986
  C      -1.753055      0.341231      8.002476
  C      -0.809866      1.535854      8.039206
  N      -0.386865      1.882546      6.649278
  C       0.039654      3.306029      6.524933
  C      -1.192648      4.216220      6.623126
  C       0.688446      0.967172      6.162367
  C       0.437906      0.700908      4.676542
  N      -0.970545      0.441408      4.548820
  H      -1.071367      5.094057      5.964118
  H      -1.299154      4.609617      7.652500
  H       0.525405      3.406345      5.544866
  H       0.790021      3.550852      7.298454
  H       1.045579     -0.152058      4.331045
  H       0.741655      1.580735      4.077897
  H       0.604978      0.023019      6.715880
  H       1.678911      1.406118      6.365029
  H      -2.205096      0.224511      9.004380
  H      -1.186528     -0.596259      7.812723
  H      -1.339983      2.405746      8.446531
  H       0.074566      1.344559      8.669740
  C      -3.562721      3.719929      7.070977
  C      -4.157773      5.110320      6.864759
  O      -4.956087      5.174117      5.662011
  C      -4.410783      5.768169      4.584746
  O      -3.257256      6.153573      4.500378
  C      -5.449052      5.978245      3.508307
  N      -6.656873      6.317282      3.933182
  C      -7.570023      6.635491      2.975428
  N      -7.386022      6.666118      1.670402
  C      -6.156278      6.281852      1.219781
  C      -5.922335      6.220807     -0.174414
  C      -4.713499      5.753769     -0.645452
  C      -3.686046      5.368296      0.248781
  C      -3.873168      5.442303      1.611681
  C      -5.110774      5.902447      2.125678
  C      -1.486366     -0.816330      4.055656
  C      -2.072203     -0.753102      2.632547
  O      -2.806700      0.430329      2.244779
  C      -3.801941      0.959164      2.999729
  O      -3.776541      0.805143      4.288250
  C      -4.794010      1.743927      2.332195
  N      -5.700346      2.332421      3.169469
  C      -6.721462      2.986963      2.606210
  N      -7.027510      3.100896      1.315991
  C      -6.109708      2.569047      0.444162
  C      -6.375481      2.680138     -0.939046
  C      -5.456562      2.239390     -1.873868
  C      -4.236520      1.687281     -1.443999
  C      -3.970558      1.524396     -0.090702
  C      -4.906568      1.922196      0.892444
  C      -3.893765     -0.375258      7.088571
  C      -4.919783      0.032603      8.142486
  O      -5.675047      1.203231      7.727212
  C      -6.784243      0.949609      6.999332
  O      -7.164228     -0.170781      6.698319
  C      -7.528958      2.218167      6.655193
  N      -7.305782      3.260852      7.443191
  C      -8.019631      4.386899      7.189662
  N      -8.910747      4.572467      6.239080
  C      -9.133238      3.518722      5.402193
  C     -10.051602      3.685564      4.336975
  C     -10.298916      2.640955      3.469420
  C      -9.633750      1.403114      3.630991
  C      -8.726130      1.210543      4.652554
  C      -8.455360      2.262744      5.569457
  H      -3.329938      3.623993      8.154186
  H      -4.344330      2.977974      6.855081
  H      -3.381753      5.886683      6.824510
  H      -4.860501      5.322115      7.682122
  H      -8.568081      6.891338      3.355963
  H      -6.735689      6.502596     -0.844550
  H      -4.547734      5.666560     -1.718874
  H      -2.743226      4.987588     -0.149591
  H      -3.083149      5.141442      2.296906
  H      -2.249634     -1.203980      4.744403
  H      -0.676828     -1.567934      4.017844
  H      -2.716325     -1.633520      2.471628
  H      -1.261407     -0.775305      1.893266
  H      -7.408540      3.480651      3.304947
  H      -7.323413      3.137578     -1.224110
  H      -5.673209      2.328754     -2.939896
  H      -3.493243      1.361987     -2.173303
  H      -3.029313      1.076490      0.217969
  H      -4.397732     -0.458334      6.115813
  H      -3.537820     -1.389931      7.363853
  H      -5.621384     -0.790550      8.334917
  H      -4.440122      0.340487      9.081124
  H      -7.828249      5.228721      7.863211
  H     -10.535393      4.657236      4.228511
  H     -10.998737      2.770219      2.640332
  H      -9.833363      0.595023      2.929058
  H      -8.201197      0.264887      4.759468
  N      -1.601431      2.885452      3.821359
  N      -1.150568      3.496946      2.991493
97
Coordinates from ORCA-job orca E -6705.993012999065
  N      -2.375529      3.443007      6.286517
  Mo     -2.263112      1.674604      5.425859
  N      -2.762293      0.531523      6.966654
  C      -1.752149      0.336525      8.005176
  C      -0.808397      1.530353      8.043490
  N      -0.385901      1.880654      6.654188
  C       0.037772      3.305148      6.532762
  C      -1.194818      4.213816      6.638356
  C       0.690094      0.967752      6.163711
  C       0.438208      0.703632      4.677335
  N      -0.970127      0.441818      4.551873
  H      -1.073004      5.099718      5.988718
  H      -1.303639      4.595689      7.673185
  H       0.519382      3.408898      5.552130
  H       0.789475      3.548381      7.304134
  H       1.046397     -0.148308      4.329900
  H       0.740501      1.584764      4.079610
  H       0.608382      0.021851      6.715015
  H       1.680314      1.408031      6.366367
  H      -2.203447      0.218284      9.007085
  H      -1.186523     -0.600708      7.813496
  H      -1.338332      2.399184      8.453371
  H       0.076322      1.337164      8.672838
  C      -3.567973      3.719649      7.068859
  C      -4.159734      5.109342      6.861816
  O      -4.957023      5.178486      5.657456
  C      -4.409550      5.772617      4.579565
  O      -3.253833      6.150095      4.494631
  C      -5.447558      5.984436      3.502164
  N      -6.655697      6.331493      3.927812
  C      -7.568373      6.653111      2.971476
  N      -7.385092      6.682966      1.668237
  C      -6.155820      6.290176      1.216947
  C      -5.921165      6.222066     -0.178986
  C      -4.716481      5.754665     -0.647609
  C      -3.689312      5.359324      0.242545
  C      -3.875599      5.437063      1.605825
  C      -5.111498      5.907549      2.122108
  C      -1.483993     -0.815540      4.055429
  C      -2.070617     -0.748281      2.631291
  O      -2.810310      0.433182      2.247023
  C      -3.804887      0.959561      3.004268
  O      -3.778431      0.805800      4.292000
  C      -4.798914      1.743651      2.339526
  N      -5.701836      2.333406      3.180374
  C      -6.721364      2.993691      2.623515
  N      -7.031068      3.109353      1.333233
  C      -6.118398      2.573812      0.457183
  C      -6.387007      2.690167     -0.923549
  C      -5.475122      2.243554     -1.863967
  C      -4.257888      1.681603     -1.441001
  C      -3.985648      1.518860     -0.086950
  C      -4.915687      1.921859      0.900760
  C      -3.892887     -0.376960      7.092111
  C      -4.919347      0.031481      8.144021
  O      -5.670735      1.203039      7.726047
  C      -6.772122      0.951190      6.989324
  O      -7.145076     -0.167794      6.680753
  C      -7.518028      2.219129      6.644930
  N      -7.298216      3.265692      7.434412
  C      -8.012763      4.390831      7.175540
  N      -8.903124      4.571528      6.220380
  C      -9.124899      3.514720      5.388405
  C     -10.044933      3.677237      4.323983
  C     -10.289874      2.631221      3.461829
  C      -9.620161      1.396130      3.627364
  C      -8.711186      1.206571      4.646097
  C      -8.443039      2.259843      5.557136
  H      -3.341485      3.622352      8.152615
  H      -4.349903      2.979196      6.846642
  H      -3.381759      5.884796      6.826667
  H      -4.863933      5.319640      7.677709
  H      -8.561817      6.905223      3.347291
  H      -6.732659      6.505248     -0.849189
  H      -4.550435      5.662558     -1.722895
  H      -2.750022      4.975706     -0.154804
  H      -3.085993      5.131309      2.288671
  H      -2.247492     -1.207615      4.745798
  H      -0.671266     -1.566588      4.014511
  H      -2.711197     -1.631564      2.466598
  H      -1.258982     -0.763427      1.891267
  H      -7.407187      3.484230      3.322676
  H      -7.333410      3.154312     -1.203825
  H      -5.695259      2.335454     -2.929089
  H      -3.520603      1.350296     -2.176024
  H      -3.045634      1.065429      0.216608
  H      -4.396236     -0.459682      6.119009
  H      -3.537455     -1.391234      7.367702
  H      -5.622388     -0.790127      8.333670
  H      -4.441976      0.337952      9.084243
  H      -7.816587      5.235030      7.835701
  H     -10.531770      4.646820      4.212125
  H     -10.990967      2.756808      2.633441
  H      -9.814544      0.584546      2.921765
  H      -8.183273      0.263257      4.755823
  N      -1.602753      2.886971      3.827224
  N      -1.152048      3.500801      2.997660
97
Coordinates from ORCA-job orca E -6705.993127964643
  N      -2.374995      3.446243      6.285957
  Mo     -2.262591      1.677314      5.426469
  N      -2.762241      0.534031      6.966608
  C      -1.752327      0.338967      8.005407
  C      -0.809269      1.533323      8.044487
  N      -0.386234      1.883731      6.655400
  C       0.037693      3.308226      6.533758
  C      -1.194900      4.215856      6.640514
  C       0.689748      0.970694      6.165647
  C       0.438704      0.706408      4.679129
  N      -0.969707      0.444882      4.552867
  H      -1.073078      5.101866      5.993912
  H      -1.304278      4.594267      7.674680
  H       0.518111      3.412609      5.551869
  H       0.790472      3.551971      7.304771
  H       1.046997     -0.145659      4.332043
  H       0.741229      1.587531      4.081302
  H       0.607567      0.024834      6.716973
  H       1.680117      1.410371      6.368759
  H      -2.203550      0.219683      9.007307
  H      -1.185980     -0.597921      7.813170
  H      -1.339910      2.401825      8.454109
  H       0.074991      1.340365      8.674603
  C      -3.568236      3.721907      7.067980
  C      -4.160071      5.112433      6.861826
  O      -4.957042      5.183192      5.658003
  C      -4.405863      5.768821      4.578467
  O      -3.248341      6.141939      4.493863
  C      -5.442437      5.982569      3.499827
  N      -6.649142      6.330900      3.923610
  C      -7.560001      6.652149      2.964938
  N      -7.375584      6.679721      1.660575
  C      -6.147850      6.284772      1.210863
  C      -5.913487      6.220356     -0.182844
  C      -4.708677      5.748277     -0.651327
  C      -3.683473      5.349695      0.240767
  C      -3.871540      5.430197      1.605610
  C      -5.105457      5.901157      2.118432
  C      -1.483725     -0.812081      4.055162
  C      -2.067245     -0.744363      2.630304
  O      -2.810043      0.435108      2.245526
  C      -3.804274      0.961683      3.002957
  O      -3.776736      0.809424      4.291504
  C      -4.798427      1.745986      2.338247
  N      -5.699997      2.336206      3.180248
  C      -6.719675      2.996894      2.623255
  N      -7.029493      3.115372      1.332163
  C      -6.116935      2.580560      0.456534
  C      -6.385102      2.700231     -0.923884
  C      -5.475351      2.251226     -1.864919
  C      -4.261846      1.681753     -1.443962
  C      -3.988927      1.517452     -0.089254
  C      -4.916124      1.924140      0.899357
  C      -3.890930     -0.377560      7.088809
  C      -4.919867      0.026050      8.140469
  O      -5.673380      1.197186      7.724128
  C      -6.777826      0.944766      6.990715
  O      -7.154973     -0.174698      6.685995
  C      -7.521826      2.213800      6.646045
  N      -7.294164      3.260690      7.427999
  C      -8.006120      4.387445      7.170832
  N      -8.903059      4.568595      6.224686
  C      -9.129920      3.510522      5.393884
  C     -10.054862      3.672608      4.333178
  C     -10.304208      2.626733      3.471768
  C      -9.633538      1.391468      3.631952
  C      -8.721616      1.202072      4.649311
  C      -8.450057      2.255393      5.562124
  H      -3.342467      3.622306      8.151374
  H      -4.350182      2.982375      6.845026
  H      -3.382377      5.886452      6.826795
  H      -4.864002      5.322816      7.676679
  H      -8.555123      6.912202      3.342582
  H      -6.723946      6.507553     -0.853734
  H      -4.541587      5.656889     -1.726725
  H      -2.744196      4.961613     -0.156029
  H      -3.083670      5.123213      2.290965
  H      -2.248507     -1.203507      4.743176
  H      -0.672153     -1.563402      4.015678
  H      -2.704780     -1.629516      2.463314
  H      -1.254009     -0.756738      1.892419
  H      -7.405073      3.486429      3.324876
  H      -7.329565      3.168740     -1.203349
  H      -5.694387      2.346644     -2.928849
  H      -3.527217      1.347043     -2.180632
  H      -3.052127      1.059003      0.212634
  H      -4.393271     -0.459401      6.115064
  H      -3.533162     -1.391648      7.362149
  H      -5.621361     -0.797743      8.327325
  H      -4.444372      0.331249      9.082093
  H      -7.807229      5.233682      7.835398
  H     -10.542825      4.642296      4.225573
  H     -11.010957      2.753248      2.652238
  H      -9.832531      0.581231      2.929434
  H      -8.195244      0.259341      4.758703
  N      -1.602174      2.889907      3.827522
  N      -1.152347      3.504615      2.998508
97
Coordinates from ORCA-job orca E -6705.993167468941
  N      -2.376190      3.448156      6.284984
  Mo     -2.263254      1.678716      5.426823
  N      -2.762490      0.536209      6.967525
  C      -1.752093      0.342221      8.006215
  C      -0.809894      1.537424      8.044462
  N      -0.386580      1.887049      6.655298
  C       0.036533      3.311512      6.532715
  C      -1.197736      4.217817      6.644871
  C       0.689228      0.973830      6.166344
  C       0.437992      0.708210      4.680270
  N      -0.970372      0.446520      4.554240
  H      -1.076416      5.109237      6.003946
  H      -1.309567      4.588555      7.682134
  H       0.513796      3.417316      5.548214
  H       0.792209      3.555569      7.302430
  H       1.046465     -0.143967      4.333650
  H       0.739936      1.588970      4.081791
  H       0.607013      0.028435      6.718196
  H       1.679663      1.413009      6.369027
  H      -2.202706      0.223195      9.008544
  H      -1.185186     -0.594621      7.814522
  H      -1.341595      2.405837      8.452880
  H       0.074139      1.345707      8.675575
  C      -3.572909      3.721867      7.063830
  C      -4.164248      5.114250      6.861837
  O      -4.959295      5.189770      5.657088
  C      -4.404822      5.771014      4.577568
  O      -3.246170      6.139378      4.492969
  C      -5.440059      5.989222      3.499074
  N      -6.645002      6.338465      3.921602
  C      -7.554683      6.664192      2.963498
  N      -7.369843      6.693176      1.659427
  C      -6.143137      6.293991      1.209303
  C      -5.906634      6.229595     -0.185855
  C      -4.700898      5.752121     -0.655829
  C      -3.680510      5.354921      0.240914
  C      -3.869235      5.429813      1.603790
  C      -5.101933      5.903935      2.116014
  C      -1.484831     -0.810098      4.055837
  C      -2.064095     -0.743257      2.630521
  O      -2.810726      0.433474      2.244556
  C      -3.805068      0.959870      3.002231
  O      -3.775094      0.809774      4.291875
  C      -4.801024      1.742566      2.336794
  N      -5.701419      2.334851      3.177665
  C      -6.720127      2.996296      2.619675
  N      -7.027387      3.118030      1.331241
  C      -6.117501      2.578733      0.455402
  C      -6.387226      2.695446     -0.926694
  C      -5.479230      2.242255     -1.866001
  C      -4.266707      1.670090     -1.442548
  C      -3.995884      1.504367     -0.090006
  C      -4.919941      1.917352      0.897946
  C      -3.888047     -0.379596      7.087210
  C      -4.919172      0.016970      8.139523
  O      -5.674388      1.188417      7.726549
  C      -6.780698      0.936534      6.994491
  O      -7.161719     -0.183090      6.691969
  C      -7.521757      2.207022      6.648922
  N      -7.288584      3.254043      7.429141
  C      -7.996457      4.383046      7.171558
  N      -8.895634      4.565574      6.227109
  C      -9.127853      3.507533      5.398000
  C     -10.055451      3.671508      4.340451
  C     -10.306754      2.627240      3.477768
  C      -9.635998      1.390777      3.632999
  C      -8.724177      1.198844      4.650080
  C      -8.451125      2.251138      5.565956
  H      -3.351754      3.617417      8.148637
  H      -4.353890      2.982611      6.835599
  H      -3.387390      5.889559      6.831055
  H      -4.869942      5.320201      7.677095
  H      -8.549463      6.928807      3.341223
  H      -6.715034      6.522612     -0.857375
  H      -4.532949      5.667834     -1.729035
  H      -2.742470      4.965982     -0.154519
  H      -3.083617      5.121096      2.290631
  H      -2.251080     -1.199531      4.740222
  H      -0.675602     -1.561824      4.018987
  H      -2.697980     -1.630338      2.461826
  H      -1.249235     -0.753384      1.895334
  H      -7.402571      3.490802      3.324517
  H      -7.330015      3.166464     -1.207765
  H      -5.699449      2.336018     -2.930939
  H      -3.533111      1.332903     -2.176846
  H      -3.060627      1.043050      0.212249
  H      -4.390401     -0.460614      6.113377
  H      -3.526272     -1.393220      7.357493
  H      -5.619158     -0.809522      8.321475
  H      -4.445966      0.318802      9.083317
  H      -7.791549      5.230053      7.833354
  H     -10.542690      4.641067      4.233901
  H     -11.013750      2.754615      2.655992
  H      -9.835690      0.582186      2.928197
  H      -8.196947      0.254272      4.754629
  N      -1.604102      2.890981      3.826572
  N      -1.158453      3.505826      2.996362
97
Coordinates from ORCA-job orca E -6705.993231340062
  N      -2.378218      3.449781      6.285389
  Mo     -2.263187      1.680507      5.428204
  N      -2.762432      0.536774      6.967992
  C      -1.752205      0.342129      8.006495
  C      -0.811230      1.538112      8.046252
  N      -0.387783      1.889890      6.657565
  C       0.033273      3.315166      6.537045
  C      -1.201996      4.219188      6.653295
  C       0.689277      0.978416      6.167910
  C       0.439127      0.713801      4.681390
  N      -0.968972      0.450343      4.554508
  H      -1.080738      5.116362      6.019746
  H      -1.317094      4.580806      7.693964
  H       0.508601      3.423884      5.552463
  H       0.789107      3.558959      7.306249
  H       1.048680     -0.137437      4.334422
  H       0.740440      1.595301      4.083768
  H       0.607601      0.032223      6.718390
  H       1.679291      1.418268      6.371699
  H      -2.202874      0.221903      9.008641
  H      -1.184585     -0.594119      7.814095
  H      -1.344383      2.405298      8.455327
  H       0.072709      1.346670      8.677495
  C      -3.579178      3.720607      7.059131
  C      -4.172083      5.112075      6.858307
  O      -4.964997      5.188635      5.652752
  C      -4.406049      5.767042      4.573574
  O      -3.245403      6.131985      4.490361
  C      -5.438727      5.987835      3.493223
  N      -6.644030      6.344669      3.914395
  C      -7.550708      6.673583      2.954377
  N      -7.362496      6.698784      1.649242
  C      -6.136794      6.294780      1.202459
  C      -5.897653      6.232116     -0.191069
  C      -4.693348      5.753241     -0.657520
  C      -3.677088      5.347894      0.240611
  C      -3.868658      5.422309      1.602976
  C      -5.099571      5.902066      2.112455
  C      -1.482028     -0.806243      4.054322
  C      -2.060964     -0.738909      2.628940
  O      -2.811298      0.435271      2.243285
  C      -3.805043      0.961265      3.001804
  O      -3.773303      0.812635      4.290597
  C      -4.802385      1.743343      2.337533
  N      -5.699319      2.339260      3.180090
  C      -6.717790      3.002464      2.623016
  N      -7.027648      3.123157      1.333336
  C      -6.120709      2.580544      0.456962
  C      -6.391618      2.698317     -0.924615
  C      -5.487771      2.239452     -1.865185
  C      -4.278188      1.660093     -1.443424
  C      -4.005612      1.494404     -0.091093
  C      -4.924927      1.914653      0.898474
  C      -3.885466     -0.382219      7.083688
  C      -4.918497      0.007358      8.136357
  O      -5.672725      1.180726      7.727277
  C      -6.778587      0.932111      6.993736
  O      -7.159397     -0.185901      6.687049
  C      -7.518386      2.204066      6.650892
  N      -7.282127      3.251194      7.431002
  C      -7.989014      4.381914      7.176359
  N      -8.891667      4.565428      6.235938
  C      -9.126573      3.507520      5.406910
  C     -10.055943      3.672146      4.350229
  C     -10.304838      2.629456      3.483164
  C      -9.632625      1.394329      3.637170
  C      -8.721559      1.200697      4.654945
  C      -8.449024      2.250493      5.571092
  H      -3.362972      3.613346      8.144463
  H      -4.358510      2.980905      6.825767
  H      -3.397036      5.888675      6.832258
  H      -4.880810      5.314299      7.671179
  H      -8.544791      6.943553      3.329452
  H      -6.702226      6.528782     -0.865117
  H      -4.522269      5.669251     -1.731420
  H      -2.738243      4.948555     -0.155176
  H      -3.085473      5.106744      2.289793
  H      -2.247750     -1.197692      4.738340
  H      -0.671755     -1.557123      4.016122
  H      -2.692085     -1.627560      2.459500
  H      -1.245850     -0.746387      1.893897
  H      -7.399972      3.494673      3.326392
  H      -7.331401      3.175031     -1.204368
  H      -5.708679      2.334750     -2.929347
  H      -3.547735      1.318601     -2.178550
  H      -3.071269      1.029180      0.209951
  H      -4.387603     -0.460339      6.109463
  H      -3.520987     -1.395935      7.349595
  H      -5.618438     -0.820493      8.311464
  H      -4.448255      0.303792      9.083278
  H      -7.780099      5.229535      7.836912
  H     -10.545220      4.640800      4.245742
  H     -11.011515      2.756939      2.658698
  H      -9.830005      0.587778      2.928808
  H      -8.192468      0.256316      4.756864
  N      -1.605493      2.894676      3.827486
  N      -1.163401      3.511531      2.996799
97
Coordinates from ORCA-job orca E -6705.993280215460
  N      -2.382504      3.452055      6.289168
  Mo     -2.263463      1.683089      5.433659
  N      -2.761852      0.536194      6.971367
  C      -1.750856      0.339238      8.008006
  C      -0.813266      1.537354      8.052329
  N      -0.389525      1.895531      6.665289
  C       0.025514      3.322919      6.549987
  C      -1.211438      4.220174      6.674105
  C       0.690912      0.989667      6.172608
  C       0.441722      0.726484      4.685313
  N      -0.965512      0.457453      4.558681
  H      -1.091134      5.126971      6.057204
  H      -1.332300      4.562503      7.719608
  H       0.496592      3.438571      5.565564
  H       0.780838      3.567152      7.317884
  H       1.054096     -0.122123      4.337063
  H       0.739815      1.609882      4.088988
  H       0.613201      0.041609      6.720549
  H       1.679587      1.432980      6.376715
  H      -2.200589      0.214251      9.009922
  H      -1.181166     -0.594832      7.811726
  H      -1.350310      2.401034      8.463710
  H       0.070268      1.346251      8.684118
  C      -3.592820      3.719261      7.048298
  C      -4.186819      5.109848      6.848742
  O      -4.974599      5.193029      5.639871
  C      -4.407077      5.765345      4.561229
  O      -3.242454      6.115780      4.479983
  C      -5.434859      5.993490      3.478180
  N      -6.638679      6.365122      3.896268
  C      -7.538902      6.699514      2.933164
  N      -7.347021      6.720405      1.629568
  C      -6.124279      6.302363      1.187276
  C      -5.880415      6.237744     -0.203997
  C      -4.678923      5.747786     -0.667036
  C      -3.670087      5.322680      0.229874
  C      -3.866972      5.403723      1.593786
  C      -5.094307      5.901540      2.100635
  C      -1.474176     -0.799096      4.053856
  C      -2.053689     -0.729930      2.627711
  O      -2.812634      0.438489      2.242796
  C      -3.805294      0.962643      3.003039
  O      -3.770139      0.817232      4.289924
  C      -4.806193      1.742656      2.342516
  N      -5.695849      2.342202      3.189636
  C      -6.714073      3.011608      2.639017
  N      -7.029178      3.136635      1.349636
  C      -6.130024      2.588706      0.469225
  C      -6.404545      2.714904     -0.908980
  C      -5.513148      2.243558     -1.857476
  C      -4.311377      1.643625     -1.445748
  C      -4.030309      1.476401     -0.092623
  C      -4.937407      1.910803      0.903891
  C      -3.879615     -0.389013      7.080265
  C      -4.915280     -0.012088      8.134345
  O      -5.669560      1.163685      7.731740
  C      -6.774759      0.919164      6.995512
  O      -7.155043     -0.196897      6.683401
  C      -7.511638      2.193467      6.654869
  N      -7.266007      3.241117      7.430542
  C      -7.966188      4.375402      7.173340
  N      -8.873798      4.560840      6.237596
  C      -9.117417      3.502758      5.411607
  C     -10.050259      3.669919      4.357374
  C     -10.299886      2.630998      3.487536
  C      -9.626783      1.395266      3.635455
  C      -8.716797      1.196510      4.652664
  C      -8.443214      2.243290      5.573311
  H      -3.389559      3.606811      8.135344
  H      -4.368563      2.979429      6.802626
  H      -3.413008      5.890115      6.834263
  H      -4.902932      5.304186      7.658322
  H      -8.529645      6.981056      3.302990
  H      -6.677907      6.546020     -0.879952
  H      -4.503015      5.664553     -1.740911
  H      -2.737881      4.918227     -0.159409
  H      -3.090321      5.079688      2.282423
  H      -2.238725     -1.196987      4.738685
  H      -0.659523     -1.547476      4.011628
  H      -2.678345     -1.623025      2.456272
  H      -1.238027     -0.729813      1.892265
  H      -7.393779      3.499308      3.342853
  H      -7.338656      3.206086     -1.182088
  H      -5.737948      2.344698     -2.919856
  H      -3.591625      1.290513     -2.188413
  H      -3.099632      0.998874      0.201395
  H      -4.382131     -0.462312      6.105816
  H      -3.509572     -1.402554      7.338289
  H      -5.614071     -0.842847      8.299018
  H      -4.449490      0.275943      9.086016
  H      -7.747902      5.224786      7.829891
  H     -10.542269      4.638921      4.259487
  H     -11.009680      2.762643      2.670474
  H      -9.823288      0.592883      2.923610
  H      -8.189778      0.252213      4.753967
  N      -1.608876      2.900218      3.832912
  N      -1.171710      3.522002      3.002377
97
Coordinates from ORCA-job orca E -6705.993347021278
  N      -2.386736      3.452418      6.291685
  Mo     -2.264736      1.684065      5.434304
  N      -2.761516      0.535072      6.970894
  C      -1.748696      0.337025      8.005590
  C      -0.813127      1.536793      8.052238
  N      -0.389458      1.898951      6.666318
  C       0.021478      3.327396      6.552904
  C      -1.218137      4.220729      6.682701
  C       0.692516      0.996630      6.171351
  C       0.441925      0.732725      4.684244
  N      -0.965081      0.461257      4.559685
  H      -1.099737      5.132199      6.072222
  H      -1.340964      4.555466      7.730394
  H       0.489074      3.446669      5.566239
  H       0.778788      3.572553      7.319746
  H       1.055264     -0.115249      4.335574
  H       0.737677      1.616436      4.086963
  H       0.618811      0.048010      6.719103
  H       1.680439      1.442513      6.373559
  H      -2.196787      0.208650      9.007905
  H      -1.177534     -0.595549      7.806147
  H      -1.352298      2.398419      8.465261
  H       0.070282      1.345928      8.684491
  C      -3.600387      3.716837      7.047302
  C      -4.193180      5.108889      6.850272
  O      -4.978984      5.198602      5.640926
  C      -4.406233      5.765915      4.562014
  O      -3.238689      6.107030      4.481983
  C      -5.430985      6.000574      3.476669
  N      -6.632603      6.377057      3.891227
  C      -7.530398      6.713445      2.925899
  N      -7.338641      6.731238      1.622702
  C      -6.117472      6.306204      1.182293
  C      -5.872241      6.236389     -0.209917
  C      -4.672748      5.744121     -0.669349
  C      -3.667097      5.316020      0.230888
  C      -3.864630      5.397363      1.593477
  C      -5.089486      5.901531      2.097601
  C      -1.471738     -0.795921      4.054424
  C      -2.049942     -0.727827      2.627711
  O      -2.812756      0.438262      2.241477
  C      -3.805645      0.961812      3.001889
  O      -3.768781      0.817761      4.289579
  C      -4.808180      1.740342      2.342105
  N      -5.695105      2.341132      3.191050
  C      -6.711963      3.013621      2.643809
  N      -7.026635      3.143331      1.356458
  C      -6.132606      2.590903      0.472309
  C      -6.410558      2.716937     -0.906274
  C      -5.522321      2.242712     -1.854895
  C      -4.321724      1.637806     -1.444232
  C      -4.039658      1.468215     -0.092946
  C      -4.941962      1.908100      0.904208
  C      -3.877697     -0.391829      7.078417
  C      -4.914462     -0.017261      8.132091
  O      -5.668654      1.158422      7.729960
  C      -6.772525      0.914915      6.991435
  O      -7.152032     -0.200780      6.676329
  C      -7.509183      2.190044      6.652509
  N      -7.261599      3.238527      7.428411
  C      -7.961584      4.373688      7.173463
  N      -8.871106      4.559496      6.239116
  C      -9.116808      3.500949      5.413625
  C     -10.051379      3.668384      4.361017
  C     -10.300573      2.630682      3.490641
  C      -9.626022      1.395317      3.636846
  C      -8.715881      1.195725      4.653600
  C      -8.442560      2.240892      5.574016
  H      -3.401383      3.599783      8.134589
  H      -4.375440      2.978204      6.796514
  H      -3.419145      5.886881      6.838959
  H      -4.909014      5.302137      7.658482
  H      -8.520456      7.003154      3.294628
  H      -6.667233      6.546596     -0.888712
  H      -4.495289      5.658157     -1.744447
  H      -2.734824      4.902893     -0.157682
  H      -3.090043      5.068650      2.283600
  H      -2.236206     -1.194776      4.738453
  H      -0.656523     -1.543291      4.013164
  H      -2.671172     -1.623609      2.455745
  H      -1.233617     -0.724930      1.893179
  H      -7.386027      3.508240      3.356036
  H      -7.345167      3.210046     -1.179338
  H      -5.749647      2.344038     -2.917303
  H      -3.605455      1.280765     -2.187544
  H      -3.112214      0.985096      0.198966
  H      -4.380498     -0.464234      6.103973
  H      -3.506530     -1.405266      7.334558
  H      -5.612665     -0.848746      8.294810
  H      -4.450100      0.269619      9.084919
  H      -7.738578      5.223305      7.825341
  H     -10.543690      4.636834      4.263369
  H     -11.010252      2.763511      2.673914
  H      -9.820121      0.593969      2.922193
  H      -8.189135      0.251586      4.754864
  N      -1.610658      2.902198      3.834928
  N      -1.176668      3.525567      3.003867
97
Coordinates from ORCA-job orca E -6705.993383707791
  N      -2.388478      3.452673      6.293608
  Mo     -2.264397      1.685102      5.434992
  N      -2.760043      0.534281      6.970944
  C      -1.745547      0.336339      8.004363
  C      -0.811878      1.537725      8.052353
  N      -0.388414      1.901912      6.667096
  C       0.019682      3.331069      6.554345
  C      -1.221841      4.221512      6.688900
  C       0.694570      1.001606      6.171153
  C       0.442677      0.735828      4.684518
  N      -0.964319      0.463237      4.560727
  H      -1.105256      5.137289      6.083126
  H      -1.345729      4.551362      7.738807
  H       0.484580      3.452195      5.566235
  H       0.778828      3.577157      7.319795
  H       1.056294     -0.112189      4.336543
  H       0.737722      1.618907      4.085997
  H       0.624059      0.053383      6.719995
  H       1.681784      1.449954      6.371209
  H      -2.192471      0.205773      9.007005
  H      -1.172876     -0.594986      7.802844
  H      -1.352796      2.397884      8.466052
  H       0.071604      1.347832      8.684812
  C      -3.605287      3.715383      7.044647
  C      -4.198932      5.107642      6.848622
  O      -4.982644      5.200716      5.638177
  C      -4.407573      5.766908      4.561922
  O      -3.239027      6.107199      4.483794
  C      -5.430133      6.006381      3.476326
  N      -6.630479      6.388259      3.890387
  C      -7.526407      6.728029      2.924781
  N      -7.333561      6.742314      1.620691
  C      -6.113421      6.313825      1.181283
  C      -5.866666      6.243391     -0.210682
  C      -4.666398      5.744553     -0.670928
  C      -3.664964      5.319981      0.234033
  C      -3.864352      5.401056      1.595847
  C      -5.087296      5.905473      2.096922
  C      -1.471394     -0.793455      4.054732
  C      -2.047706     -0.726393      2.628136
  O      -2.812339      0.438863      2.240980
  C      -3.805873      0.960783      3.002336
  O      -3.765761      0.817355      4.291325
  C      -4.811214      1.737492      2.343562
  N      -5.695344      2.341501      3.193579
  C      -6.711984      3.014620      2.646598
  N      -7.028185      3.143349      1.359686
  C      -6.137705      2.586997      0.474642
  C      -6.418705      2.709155     -0.904482
  C      -5.533467      2.230078     -1.853318
  C      -4.334123      1.622326     -1.443301
  C      -4.050623      1.454690     -0.092894
  C      -4.948423      1.901863      0.905242
  C      -3.874928     -0.394714      7.078243
  C      -4.913803     -0.021627      8.130937
  O      -5.669303      1.153128      7.729189
  C      -6.771391      0.909636      6.988543
  O      -7.150512     -0.206208      6.672381
  C      -7.507629      2.184674      6.650615
  N      -7.259706      3.231323      7.429976
  C      -7.958753      4.367035      7.176987
  N      -8.866830      4.555806      6.241714
  C      -9.113457      3.499776      5.414419
  C     -10.046060      3.671617      4.362792
  C     -10.292998      2.636950      3.486653
  C      -9.620540      1.400230      3.630173
  C      -8.713838      1.196378      4.648572
  C      -8.441282      2.238515      5.572488
  H      -3.410551      3.596151      8.132627
  H      -4.378619      2.976529      6.789416
  H      -3.425438      5.886190      6.840713
  H      -4.916372      5.298809      7.656031
  H      -8.515185      7.021406      3.292049
  H      -6.659768      6.557219     -0.890296
  H      -4.488334      5.662480     -1.743574
  H      -2.732635      4.903486     -0.153607
  H      -3.092520      5.071994      2.288196
  H      -2.236046     -1.190981      4.736708
  H      -0.658238     -1.541261      4.014950
  H      -2.667233     -1.623154      2.456380
  H      -1.231148     -0.722901      1.894727
  H      -7.384987      3.509835      3.356778
  H      -7.351657      3.204400     -1.176972
  H      -5.762222      2.329782     -2.915326
  H      -3.620630      1.260588     -2.186498
  H      -3.125029      0.968030      0.198534
  H      -4.377129     -0.468357      6.103455
  H      -3.502453     -1.407676      7.334536
  H      -5.611112     -0.854258      8.293145
  H      -4.450638      0.265952      9.084148
  H      -7.735868      5.214808      7.831556
  H     -10.535294      4.640432      4.264768
  H     -10.997368      2.773243      2.662931
  H      -9.811744      0.602063      2.911290
  H      -8.188230      0.250500      4.746743
  N      -1.610905      2.902095      3.836760
  N      -1.181102      3.524949      3.003763
97
Coordinates from ORCA-job orca E -6705.993421395439
  N      -2.392659      3.452831      6.293691
  Mo     -2.263936      1.687253      5.432614
  N      -2.759155      0.532132      6.965997
  C      -1.744351      0.332732      7.998802
  C      -0.813382      1.536061      8.050806
  N      -0.389890      1.905234      6.666904
  C       0.014553      3.335851      6.558329
  C      -1.229018      4.222770      6.694565
  C       0.695870      1.008921      6.169595
  C       0.445042      0.744087      4.682642
  N      -0.961343      0.468977      4.557495
  H      -1.113900      5.142144      6.093027
  H      -1.355373      4.548349      7.746238
  H       0.479535      3.460530      5.571239
  H       0.772293      3.582110      7.324596
  H       1.060416     -0.102531      4.334498
  H       0.738916      1.628070      4.084950
  H       0.628614      0.059958      6.717494
  H       1.681619      1.460320      6.369924
  H      -2.191306      0.198419      9.000948
  H      -1.169725     -0.596696      7.794357
  H      -1.356773      2.393552      8.466750
  H       0.070163      1.346507      8.683139
  C      -3.612718      3.710106      7.041492
  C      -4.210614      5.101322      6.847692
  O      -4.991207      5.195015      5.635678
  C      -4.413510      5.764016      4.561736
  O      -3.244777      6.103813      4.486113
  C      -5.432619      6.005939      3.474019
  N      -6.632233      6.392166      3.883456
  C      -7.524608      6.733405      2.914920
  N      -7.328660      6.742921      1.611377
  C      -6.108543      6.309577      1.176346
  C      -5.857027      6.233495     -0.215534
  C      -4.656554      5.732812     -0.670108
  C      -3.659327      5.306237      0.238617
  C      -3.862615      5.388607      1.598510
  C      -5.086553      5.901900      2.096558
  C      -1.465989     -0.788552      4.051207
  C      -2.044373     -0.723553      2.625171
  O      -2.808650      0.441439      2.236722
  C      -3.802640      0.962930      2.997786
  O      -3.762405      0.819017      4.285708
  C      -4.808277      1.739204      2.339750
  N      -5.689904      2.345860      3.189997
  C      -6.707021      3.018502      2.642582
  N      -7.024951      3.145527      1.355812
  C      -6.136753      2.586913      0.471210
  C      -6.419485      2.707043     -0.907482
  C      -5.537191      2.223676     -1.856950
  C      -4.338730      1.613863     -1.447219
  C      -4.053420      1.448403     -0.096961
  C      -4.948213      1.900640      0.901341
  C      -3.874205     -0.396639      7.072661
  C      -4.910942     -0.026532      8.128616
  O      -5.667169      1.149704      7.732727
  C      -6.772449      0.909064      6.994303
  O      -7.152348     -0.205626      6.673955
  C      -7.509875      2.185138      6.662883
  N      -7.261296      3.228685      7.444658
  C      -7.961621      4.364995      7.196973
  N      -8.870085      4.557540      6.262724
  C      -9.115972      3.504823      5.430189
  C     -10.045921      3.680815      4.375447
  C     -10.289569      2.651236      3.493890
  C      -9.616254      1.413960      3.632255
  C      -8.712776      1.205014      4.653186
  C      -8.443884      2.243149      5.584919
  H      -3.421811      3.588029      8.129980
  H      -4.382940      2.969461      6.781295
  H      -3.439915      5.883137      6.844614
  H      -4.931555      5.287649      7.653743
  H      -8.513606      7.033986      3.279243
  H      -6.646456      6.547533     -0.899203
  H      -4.474859      5.649029     -1.742181
  H      -2.727424      4.887072     -0.144461
  H      -3.094035      5.056733      2.293423
  H      -2.228440     -1.188410      4.734045
  H      -0.651093     -1.534382      4.010088
  H      -2.664600     -1.619914      2.456063
  H      -1.229096     -0.721913      1.890435
  H      -7.378172      3.515894      3.352101
  H      -7.350955      3.204068     -1.179452
  H      -5.767464      2.321781     -2.919103
  H      -3.627403      1.248647     -2.190211
  H      -3.128163      0.959891      0.194913
  H      -4.378162     -0.466974      6.098612
  H      -3.501842     -1.410568      7.325272
  H      -5.608185     -0.859490      8.289726
  H      -4.445681      0.257605      9.081748
  H      -7.739388      5.210300      7.856013
  H     -10.535747      4.650234      4.281185
  H     -10.990756      2.792431      2.668226
  H      -9.802660      0.620316      2.907244
  H      -8.185969      0.257936      4.746280
  N      -1.611829      2.905815      3.836156
  N      -1.185790      3.530008      3.002345
97
Coordinates from ORCA-job orca E -6705.993462193797
  N      -2.400668      3.452872      6.297841
  Mo     -2.265142      1.689573      5.433557
  N      -2.757072      0.527553      6.963572
  C      -1.739845      0.327063      7.993910
  C      -0.813978      1.534395      8.050973
  N      -0.392008      1.911469      6.668545
  C       0.005180      3.344637      6.564705
  C      -1.241798      4.224008      6.707665
  C       0.698252      1.022564      6.167614
  C       0.446724      0.757022      4.680857
  N      -0.958493      0.476635      4.557101
  H      -1.130252      5.149356      6.115539
  H      -1.370630      4.540132      7.761749
  H       0.466091      3.475094      5.576477
  H       0.764002      3.592371      7.329228
  H       1.064718     -0.087580      4.332536
  H       0.737042      1.641732      4.082697
  H       0.638975      0.072928      6.715241
  H       1.681396      1.480674      6.365572
  H      -2.184907      0.185807      8.995912
  H      -1.161228     -0.598675      7.783687
  H      -1.361550      2.387363      8.470784
  H       0.070549      1.346095      8.682582
  C      -3.626125      3.704482      7.037584
  C      -4.224738      5.095148      6.845729
  O      -4.999890      5.194093      5.629797
  C      -4.415813      5.764382      4.559344
  O      -3.245050      6.096999      4.488087
  C      -5.429251      6.013457      3.467926
  N      -6.626737      6.414055      3.873206
  C      -7.513330      6.758872      2.900824
  N      -7.314551      6.759569      1.597996
  C      -6.096493      6.314191      1.167874
  C      -5.842136      6.233318     -0.221001
  C      -4.643833      5.722684     -0.670817
  C      -3.651838      5.287136      0.239599
  C      -3.859435      5.378430      1.599862
  C      -5.080283      5.902804      2.092300
  C      -1.458819     -0.782323      4.050888
  C      -2.041902     -0.719528      2.625483
  O      -2.808408      0.444018      2.236158
  C      -3.802918      0.963574      2.997415
  O      -3.760507      0.820335      4.284145
  C      -4.810978      1.737857      2.342185
  N      -5.686342      2.347967      3.195491
  C      -6.704046      3.023253      2.652739
  N      -7.026958      3.151257      1.367858
  C      -6.147108      2.586397      0.478994
  C      -6.436764      2.705320     -0.898113
  C      -5.562732      2.214669     -1.851406
  C      -4.365854      1.597927     -1.446825
  C      -4.073472      1.434178     -0.097869
  C      -4.959167      1.895833      0.903984
  C      -3.871281     -0.402612      7.069419
  C      -4.907850     -0.036296      8.127473
  O      -5.665762      1.140384      7.735952
  C      -6.769351      0.901930      6.994574
  O      -7.145475     -0.211544      6.666425
  C      -7.506971      2.178776      6.666410
  N      -7.259682      3.218762      7.452750
  C      -7.960403      4.355476      7.209584
  N      -8.866407      4.552871      6.274622
  C      -9.109555      3.504240      5.435097
  C     -10.032641      3.686187      4.374975
  C     -10.269157      2.662309      3.483833
  C      -9.598387      1.424370      3.620844
  C      -8.703180      1.208896      4.648155
  C      -8.438823      2.241361      5.585987
  H      -3.443648      3.577779      8.127208
  H      -4.392888      2.963665      6.767634
  H      -3.454486      5.878088      6.850581
  H      -4.949724      5.277124      7.649601
  H      -8.499449      7.069742      3.260189
  H      -6.626869      6.552061     -0.907412
  H      -4.458880      5.633137     -1.743206
  H      -2.722949      4.861158     -0.138251
  H      -3.096390      5.042613      2.298036
  H      -2.217915     -1.187120      4.736943
  H      -0.639425     -1.524907      4.006815
  H      -2.661556     -1.616945      2.459359
  H      -1.228490     -0.717295      1.888017
  H      -7.367973      3.527500      3.366961
  H      -7.367317      3.206572     -1.166445
  H      -5.798710      2.311574     -2.913010
  H      -3.661644      1.225194     -2.192629
  H      -3.150154      0.939324      0.190789
  H      -4.376003     -0.470746      6.095588
  H      -3.498238     -1.417308      7.318952
  H      -5.603974     -0.870653      8.287388
  H      -4.441778      0.246011      9.080891
  H      -7.740637      5.197325      7.874684
  H     -10.521728      4.657242      4.284783
  H     -10.963109      2.810542      2.655220
  H      -9.776971      0.636227      2.887994
  H      -8.179075      0.261193      4.740922
  N      -1.614797      2.908829      3.839423
  N      -1.191897      3.534573      3.004765
97
Coordinates from ORCA-job orca E -6705.993488939121
  N      -2.403520      3.453699      6.300845
  Mo     -2.264679      1.692414      5.433239
  N      -2.754622      0.524724      6.960249
  C      -1.735693      0.322840      7.988645
  C      -0.813254      1.532622      8.050282
  N      -0.391354      1.915289      6.669582
  C       0.001432      3.349848      6.569317
  C      -1.247670      4.224205      6.716624
  C       0.701103      1.030999      6.166365
  C       0.448546      0.764444      4.679805
  N      -0.956214      0.482048      4.556770
  H      -1.138570      5.152426      6.130628
  H      -1.377320      4.534477      7.771413
  H       0.459557      3.483916      5.579609
  H       0.761970      3.598636      7.332813
  H       1.067376     -0.079579      4.331955
  H       0.737571      1.648996      4.080719
  H       0.647363      0.081311      6.714600
  H       1.682606      1.493416      6.362088
  H      -2.179332      0.175879      8.990556
  H      -1.154335     -0.600166      7.773536
  H      -1.363389      2.382432      8.472997
  H       0.071208      1.344580      8.681905
  C      -3.631804      3.701142      7.036167
  C      -4.234687      5.091116      6.844819
  O      -5.008096      5.193417      5.628539
  C      -4.419656      5.763487      4.561075
  O      -3.247259      6.092496      4.493750
  C      -5.428211      6.018852      3.466404
  N      -6.623839      6.427170      3.866957
  C      -7.505202      6.772975      2.890123
  N      -7.304013      6.769275      1.588833
  C      -6.087036      6.317300      1.163314
  C      -5.828468      6.229687     -0.225480
  C      -4.631011      5.714608     -0.670093
  C      -3.643567      5.276619      0.244162
  C      -3.855459      5.372185      1.603589
  C      -5.075173      5.902730      2.090969
  C      -1.454717     -0.777721      4.050798
  C      -2.038594     -0.717054      2.625286
  O      -2.805466      0.446092      2.234764
  C      -3.800771      0.964154      2.996199
  O      -3.757652      0.821350      4.283174
  C      -4.810307      1.737659      2.343182
  N      -5.680315      2.351178      3.200000
  C      -6.697531      3.030522      2.662211
  N      -7.025088      3.159782      1.377778
  C      -6.152079      2.589864      0.485152
  C      -6.447253      2.710077     -0.890289
  C      -5.581375      2.212058     -1.848041
  C      -4.388526      1.584361     -1.450378
  C      -4.089119      1.421533     -0.101761
  C      -4.965357      1.893232      0.904727
  C      -3.869579     -0.404522      7.067143
  C      -4.905207     -0.036892      8.125887
  O      -5.665501      1.138418      7.735545
  C      -6.766590      0.899367      6.991525
  O      -7.137916     -0.213817      6.657557
  C      -7.507452      2.175405      6.666716
  N      -7.263194      3.214172      7.457239
  C      -7.966850      4.349699      7.216469
  N      -8.871306      4.548265      6.279228
  C      -9.111879      3.501584      5.437189
  C     -10.031572      3.686345      4.375075
  C     -10.263195      2.665579      3.480015
  C      -9.591860      1.427354      3.615757
  C      -8.700490      1.208950      4.645464
  C      -8.439814      2.238814      5.586321
  H      -3.453050      3.571975      8.125560
  H      -4.395470      2.959581      6.761707
  H      -3.465948      5.874874      6.852094
  H      -4.961277      5.271092      7.647308
  H      -8.490593      7.092606      3.246458
  H      -6.609692      6.550015     -0.915032
  H      -4.443414      5.622546     -1.741289
  H      -2.714802      4.845211     -0.129889
  H      -3.096811      5.034220      2.305136
  H      -2.212797     -1.183325      4.737228
  H      -0.634340     -1.518979      4.007141
  H      -2.658081     -1.614727      2.460236
  H      -1.225584     -0.715158      1.887437
  H      -7.359149      3.533863      3.375564
  H      -7.376301      3.217508     -1.154156
  H      -5.820445      2.311071     -2.907539
  H      -3.692407      1.202402     -2.200836
  H      -3.169898      0.917583      0.182780
  H      -4.374412     -0.472883      6.093364
  H      -3.498049     -1.419561      7.317329
  H      -5.600020     -0.871811      8.288660
  H      -4.436869      0.247500      9.077707
  H      -7.748989      5.189612      7.882848
  H     -10.519496      4.657955      4.284828
  H     -10.952292      2.817619      2.648743
  H      -9.764255      0.642164      2.878935
  H      -8.177223      0.261500      4.738765
  N      -1.614804      2.911202      3.841457
  N      -1.193994      3.537074      3.005527
97
Coordinates from ORCA-job orca E -6705.993513293544
  N      -2.407581      3.453971      6.303723
  Mo     -2.265446      1.694198      5.432338
  N      -2.753349      0.521379      6.956592
  C      -1.733358      0.318187      7.983520
  C      -0.813562      1.529738      8.048992
  N      -0.392090      1.917476      6.669691
  C      -0.003066      3.353459      6.574025
  C      -1.253350      4.224828      6.724696
  C       0.702464      1.036730      6.164433
  C       0.449576      0.770593      4.677655
  N      -0.955059      0.486677      4.554268
  H      -1.144533      5.156988      6.143199
  H      -1.384623      4.530373      7.781940
  H       0.453920      3.491352      5.585641
  H       0.756374      3.601262      7.336979
  H       1.069429     -0.072744      4.329398
  H       0.737968      1.655703      4.078845
  H       0.652174      0.086451      6.712174
  H       1.682782      1.502133      6.359858
  H      -2.176155      0.166540      8.985014
  H      -1.149889     -0.602530      7.764813
  H      -1.365297      2.377141      8.474516
  H       0.071339      1.341432      8.679830
  C      -3.637958      3.698896      7.035699
  C      -4.240526      5.088569      6.845539
  O      -5.011937      5.193823      5.627601
  C      -4.421506      5.765906      4.562622
  O      -3.248940      6.094959      4.497633
  C      -5.427528      6.024208      3.465981
  N      -6.621374      6.440212      3.863669
  C      -7.500111      6.788433      2.884771
  N      -7.297179      6.776770      1.582863
  C      -6.081716      6.318681      1.160757
  C      -5.821820      6.223955     -0.227608
  C      -4.625485      5.701865     -0.668516
  C      -3.641299      5.267058      0.250636
  C      -3.854586      5.367762      1.608710
  C      -5.072931      5.904015      2.091796
  C      -1.452098     -0.773636      4.047949
  C      -2.035990     -0.712907      2.622802
  O      -2.803876      0.450868      2.233384
  C      -3.800576      0.965287      2.995758
  O      -3.755879      0.820496      4.283265
  C      -4.812068      1.738240      2.344481
  N      -5.678307      2.354858      3.203566
  C      -6.695722      3.034761      2.667934
  N      -7.027581      3.161492      1.383734
  C      -6.159012      2.587815      0.489440
  C      -6.459220      2.704293     -0.885300
  C      -5.597981      2.202267     -1.844490
  C      -4.404699      1.573929     -1.448916
  C      -4.100546      1.414843     -0.101149
  C      -4.971844      1.891066      0.906524
  C      -3.869244     -0.406616      7.064560
  C      -4.903428     -0.038192      8.124592
  O      -5.664334      1.137070      7.736169
  C      -6.763830      0.898453      6.989988
  O      -7.134081     -0.214722      6.652711
  C      -7.505921      2.174302      6.667941
  N      -7.266888      3.210016      7.463538
  C      -7.973325      4.344077      7.225824
  N      -8.874177      4.544731      6.285901
  C      -9.108490      3.501648      5.438146
  C     -10.022254      3.690042      4.372436
  C     -10.247227      2.673092      3.471427
  C      -9.575449      1.435036      3.605195
  C      -8.689474      1.213260      4.638116
  C      -8.435115      2.239891      5.585351
  H      -3.462480      3.567832      8.125268
  H      -4.400352      2.957330      6.756645
  H      -3.471177      5.871866      6.855639
  H      -4.967936      5.267476      7.647150
  H      -8.483987      7.112666      3.238175
  H      -6.601175      6.543104     -0.920187
  H      -4.437086      5.603501     -1.739346
  H      -2.713097      4.830341     -0.120504
  H      -3.098360      5.029604      2.313291
  H      -2.209591     -1.180068      4.733500
  H      -0.631544     -1.513924      4.004628
  H      -2.655211     -1.610750      2.457268
  H      -1.223129     -0.710259      1.885220
  H      -7.352937      3.542767      3.383356
  H      -7.388527      3.211798     -1.147397
  H      -5.841132      2.298103     -2.903760
  H      -3.712659      1.187622     -2.200489
  H      -3.182268      0.909138      0.182255
  H      -4.374249     -0.474910      6.090932
  H      -3.499077     -1.422089      7.315233
  H      -5.597975     -0.872822      8.288914
  H      -4.432871      0.246474      9.075196
  H      -7.761954      5.181038      7.899261
  H     -10.508603      4.661595      4.282105
  H     -10.930033      2.828346      2.635106
  H      -9.741758      0.653320      2.864352
  H      -8.165510      0.266149      4.729600
  N      -1.615910      2.914038      3.842954
  N      -1.196262      3.539558      3.006136
97
Coordinates from ORCA-job orca E -6705.993531415613
  N      -2.408789      3.455549      6.301994
  Mo     -2.265335      1.695974      5.430370
  N      -2.752480      0.520398      6.952964
  C      -1.732975      0.318101      7.980625
  C      -0.814529      1.530657      8.046944
  N      -0.392948      1.919119      6.667755
  C      -0.003786      3.355301      6.573033
  C      -1.255075      4.226511      6.724144
  C       0.702080      1.038633      6.163244
  C       0.450492      0.772988      4.676365
  N      -0.953818      0.489338      4.551168
  H      -1.145764      5.159095      6.142671
  H      -1.387466      4.531849      7.781313
  H       0.453258      3.493884      5.583949
  H       0.756670      3.602347      7.336333
  H       1.070626     -0.070250      4.328610
  H       0.739686      1.658148      4.078109
  H       0.651310      0.088359      6.710876
  H       1.681949      1.504052      6.360027
  H      -2.176103      0.165326      8.981884
  H      -1.148284     -0.601923      7.762044
  H      -1.366779      2.377486      8.472831
  H       0.070614      1.342924      8.677718
  C      -3.639618      3.697895      7.034178
  C      -4.244526      5.086971      6.845450
  O      -5.015381      5.192471      5.626754
  C      -4.424170      5.766719      4.563875
  O      -3.252280      6.099644      4.501891
  C      -5.428395      6.026092      3.466074
  N      -6.622030      6.443985      3.862068
  C      -7.498718      6.793876      2.881983
  N      -7.293313      6.779701      1.579778
  C      -6.077671      6.320297      1.159495
  C      -5.816097      6.226179     -0.227478
  C      -4.618874      5.702042     -0.666866
  C      -3.636219      5.268954      0.254316
  C      -3.851993      5.371259      1.612215
  C      -5.071212      5.906751      2.092855
  C      -1.449752     -0.772796      4.047689
  C      -2.036154     -0.714939      2.622862
  O      -2.801976      0.449753      2.232191
  C      -3.798694      0.964569      2.994303
  O      -3.755234      0.819531      4.282565
  C      -4.809072      1.738670      2.342411
  N      -5.673074      2.358938      3.201008
  C      -6.690053      3.039148      2.664635
  N      -7.022674      3.164922      1.381680
  C      -6.156991      2.586720      0.487854
  C      -6.459641      2.699997     -0.887117
  C      -5.601806      2.192989     -1.846305
  C      -4.408933      1.562905     -1.450280
  C      -4.103359      1.406185     -0.103430
  C      -4.971314      1.887602      0.904384
  C      -3.868926     -0.407076      7.061429
  C      -4.902220     -0.039112      8.122675
  O      -5.665449      1.135575      7.736983
  C      -6.765772      0.896577      6.992337
  O      -7.135439     -0.216373      6.653849
  C      -7.509454      2.172098      6.672947
  N      -7.273388      3.205704      7.472152
  C      -7.982628      4.338947      7.238445
  N      -8.882372      4.541291      6.297866
  C      -9.112550      3.500617      5.444836
  C     -10.023759      3.691854      4.377376
  C     -10.245648      2.677250      3.472580
  C      -9.573982      1.439070      3.605189
  C      -8.690498      1.215066      4.640066
  C      -8.437675      2.239357      5.589264
  H      -3.464507      3.565741      8.123878
  H      -4.400387      2.955283      6.753633
  H      -3.476393      5.871293      6.856015
  H      -4.972537      5.263832      7.647140
  H      -8.483081      7.120243      3.234583
  H      -6.594853      6.545045     -0.920831
  H      -4.429453      5.602923     -1.736461
  H      -2.707115      4.832150     -0.115322
  H      -3.097084      5.034408      2.318571
  H      -2.206047     -1.179172      4.734993
  H      -0.627789     -1.511611      4.004720
  H      -2.658146     -1.611557      2.460057
  H      -1.224266     -0.715715      1.883913
  H      -7.344213      3.551826      3.380342
  H      -7.387379      3.209641     -1.148796
  H      -5.846714      2.286615     -2.905669
  H      -3.718960      1.173128     -2.201047
  H      -3.185349      0.899028      0.180813
  H      -4.373670     -0.475565      6.087753
  H      -3.499321     -1.422723      7.312552
  H      -5.595583     -0.874640      8.288023
  H      -4.429560      0.245913      9.072032
  H      -7.773630      5.173395      7.913769
  H     -10.509774      4.664218      4.288826
  H     -10.925571      2.834335      2.633428
  H      -9.737280      0.658925      2.860746
  H      -8.164870      0.267848      4.728700
  N      -1.615609      2.915472      3.841602
  N      -1.196145      3.539033      3.003709
97
Coordinates from ORCA-job orca E -6705.993558296138
  N      -2.411934      3.458403      6.302416
  Mo     -2.267021      1.698853      5.430579
  N      -2.751870      0.519594      6.950965
  C      -1.732112      0.318044      7.978465
  C      -0.816080      1.532303      8.045968
  N      -0.395411      1.922568      6.666764
  C      -0.007126      3.359249      6.573766
  C      -1.259198      4.228954      6.728370
  C       0.700504      1.043341      6.161819
  C       0.449398      0.778321      4.674952
  N      -0.954484      0.493934      4.549058
  H      -1.149669      5.163814      6.150830
  H      -1.392982      4.529120      7.786434
  H       0.448031      3.500351      5.583640
  H       0.754913      3.605263      7.336270
  H       1.070183     -0.064185      4.326665
  H       0.737983      1.664061      4.077475
  H       0.650312      0.092760      6.708757
  H       1.679892      1.509214      6.359386
  H      -2.174529      0.162665      8.979594
  H      -1.145462     -0.600558      7.758802
  H      -1.369589      2.377898      8.472671
  H       0.069683      1.345485      8.676439
  C      -3.644556      3.698426      7.032671
  C      -4.249660      5.087539      6.845821
  O      -5.019141      5.194835      5.625629
  C      -4.424704      5.770847      4.564747
  O      -3.252792      6.103207      4.506409
  C      -5.425643      6.032753      3.464347
  N      -6.617977      6.456722      3.856698
  C      -7.490405      6.809664      2.873575
  N      -7.282393      6.793539      1.572961
  C      -6.067774      6.326346      1.155815
  C      -5.803380      6.226835     -0.230984
  C      -4.607761      5.697353     -0.666032
  C      -3.628530      5.262426      0.258081
  C      -3.846624      5.368079      1.614762
  C      -5.065146      5.908984      2.091647
  C      -1.449061     -0.769490      4.047239
  C      -2.037138     -0.711975      2.623068
  O      -2.803455      0.452778      2.233609
  C      -3.800215      0.965943      2.996201
  O      -3.756539      0.819929      4.283741
  C      -4.811011      1.741205      2.346158
  N      -5.669749      2.365689      3.206843
  C      -6.686815      3.048208      2.673273
  N      -7.024200      3.173116      1.391226
  C      -6.164428      2.589060      0.495347
  C      -6.472639      2.700416     -0.879122
  C      -5.621843      2.186846     -1.840507
  C      -4.430738      1.551113     -1.447931
  C      -4.119958      1.396422     -0.102567
  C      -4.979998      1.885594      0.908260
  C      -3.867176     -0.409533      7.058417
  C      -4.900320     -0.045884      8.121655
  O      -5.665945      1.128894      7.739759
  C      -6.765811      0.889641      6.994672
  O      -7.134296     -0.223134      6.654538
  C      -7.509280      2.165372      6.674653
  N      -7.276907      3.197163      7.476725
  C      -7.986306      4.329901      7.242703
  N      -8.882456      4.533499      6.299528
  C      -9.107677      3.495040      5.443113
  C     -10.012966      3.688584      4.370931
  C     -10.230048      2.675344      3.462068
  C      -9.560817      1.436754      3.597145
  C      -8.683132      1.210889      4.636442
  C      -8.433263      2.234033      5.587716
  H      -3.471938      3.564273      8.122908
  H      -4.403817      2.955258      6.748643
  H      -3.481479      5.872032      6.857791
  H      -4.978556      5.262611      7.647259
  H      -8.473776      7.141381      3.223600
  H      -6.579850      6.546745     -0.926468
  H      -4.416895      5.593366     -1.734979
  H      -2.700094      4.821188     -0.108753
  H      -3.094248      5.029981      2.323136
  H      -2.204439     -1.176500      4.735376
  H      -0.625614     -1.506869      4.003598
  H      -2.659657     -1.608079      2.460510
  H      -1.225766     -0.712880      1.883539
  H      -7.336516      3.563720      3.390336
  H      -7.398482      3.214516     -1.138006
  H      -5.870808      2.279402     -2.899031
  H      -3.746417      1.155877     -2.200379
  H      -3.203428      0.885342      0.179371
  H      -4.371922     -0.477310      6.084753
  H      -3.495889     -1.425295      7.307936
  H      -5.592028     -0.883267      8.285178
  H      -4.426896      0.237503      9.071173
  H      -7.783184      5.162704      7.924622
  H     -10.497395      4.661775      4.281935
  H     -10.904917      2.833475      2.618693
  H      -9.721024      0.657746      2.850821
  H      -8.157281      0.263756      4.725352
  N      -1.617241      2.919045      3.841587
  N      -1.194918      3.541138      3.004031
97
Coordinates from ORCA-job orca E -6705.993883837798
  N      -2.410629      3.464883      6.320868
  Mo     -2.258313      1.716592      5.426007
  N      -2.750827      0.518064      6.927670
  C      -1.738664      0.303650      7.959425
  C      -0.821452      1.515329      8.046262
  N      -0.392979      1.924297      6.675482
  C      -0.006601      3.360577      6.603185
  C      -1.259964      4.228402      6.764644
  C       0.705063      1.052842      6.165839
  C       0.464863      0.810117      4.674075
  N      -0.938624      0.529331      4.533602
  H      -1.145763      5.170499      6.199261
  H      -1.400247      4.513723      7.825694
  H       0.449506      3.514592      5.616856
  H       0.752949      3.597243      7.370262
  H       1.087235     -0.028117      4.318665
  H       0.758716      1.703672      4.091127
  H       0.649186      0.093819      6.697272
  H       1.683628      1.513739      6.378377
  H      -2.188693      0.140002      8.956000
  H      -1.153242     -0.614497      7.735976
  H      -1.376426      2.355860      8.481151
  H       0.060253      1.318507      8.680008
  C      -3.642426      3.689319      7.056216
  C      -4.250370      5.079949      6.890657
  O      -5.016794      5.205081      5.670669
  C      -4.420594      5.797061      4.620131
  O      -3.247901      6.127626      4.568372
  C      -5.413109      6.050779      3.510857
  N      -6.604810      6.488624      3.891652
  C      -7.474089      6.825252      2.901088
  N      -7.265599      6.774043      1.600121
  C      -6.055838      6.285739      1.195855
  C      -5.793738      6.151713     -0.187283
  C      -4.598759      5.608883     -0.611208
  C      -3.620819      5.194632      0.323461
  C      -3.836783      5.337642      1.677731
  C      -5.053794      5.892273      2.142397
  C      -1.426552     -0.733031      4.020207
  C      -2.006622     -0.665425      2.591949
  O      -2.769488      0.503015      2.207127
  C      -3.768062      1.011959      2.969899
  O      -3.736052      0.848765      4.257328
  C      -4.795252      1.764380      2.320872
  N      -5.656635      2.377549      3.186229
  C      -6.710091      3.007634      2.662963
  N      -7.076116      3.096943      1.387443
  C      -6.212816      2.530082      0.484930
  C      -6.537678      2.631732     -0.887793
  C      -5.684930      2.138435     -1.857674
  C      -4.473945      1.534003     -1.475996
  C      -4.140164      1.399897     -0.134924
  C      -4.998327      1.873673      0.884391
  C      -3.872602     -0.403534      7.025986
  C      -4.904901     -0.034959      8.088321
  O      -5.663847      1.142469      7.704840
  C      -6.780901      0.908881      6.983701
  O      -7.172329     -0.202350      6.667707
  C      -7.496168      2.193489      6.636652
  N      -7.233498      3.239580      7.410701
  C      -7.919532      4.382291      7.156080
  N      -8.818644      4.583495      6.214444
  C      -9.072948      3.530330      5.383953
  C      -9.990370      3.714789      4.320175
  C     -10.250720      2.679747      3.448636
  C      -9.611839      1.428278      3.611478
  C      -8.719825      1.212808      4.641022
  C      -8.427549      2.257404      5.555906
  H      -3.468842      3.538559      8.144169
  H      -4.400124      2.949112      6.759968
  H      -3.484422      5.866439      6.918133
  H      -4.982086      5.239468      7.693022
  H      -8.449618      7.187056      3.241659
  H      -6.571261      6.455392     -0.888956
  H      -4.409692      5.477314     -1.677115
  H      -2.693049      4.744370     -0.032217
  H      -3.082747      5.019989      2.393579
  H      -2.185716     -1.146240      4.701098
  H      -0.601128     -1.468372      3.977299
  H      -2.629378     -1.559661      2.419122
  H      -1.190900     -0.661453      1.856671
  H      -7.358867      3.517435      3.383287
  H      -7.475149      3.128892     -1.140022
  H      -5.945257      2.227121     -2.914696
  H      -3.786234      1.159403     -2.235741
  H      -3.199960      0.928460      0.136765
  H      -4.375780     -0.462554      6.051093
  H      -3.510604     -1.423139      7.271578
  H      -5.599938     -0.869388      8.252607
  H      -4.429302      0.246916      9.036922
  H      -7.695355      5.224502      7.816191
  H     -10.454311      4.695921      4.211643
  H     -10.939693      2.827305      2.615051
  H      -9.812548      0.627525      2.897263
  H      -8.221703      0.252875      4.753408
  N      -1.596011      2.964109      3.861519
  N      -1.167189      3.599622      3.037392
97
Coordinates from ORCA-job orca E -6705.992267963747
  N      -2.439217      3.471031      6.322001
  Mo     -2.242407      1.742594      5.392255
  N      -2.765954      0.508720      6.850834
  C      -1.778816      0.269077      7.899473
  C      -0.874587      1.484114      8.044921
  N      -0.412595      1.938225      6.700779
  C      -0.046339      3.378007      6.677721
  C      -1.309282      4.229601      6.828185
  C       0.708216      1.094458      6.199202
  C       0.513410      0.888260      4.695936
  N      -0.884271      0.598168      4.509614
  H      -1.181891      5.189631      6.296855
  H      -1.486948      4.476209      7.893932
  H       0.428294      3.564101      5.713054
  H       0.685104      3.604008      7.466133
  H       1.153750      0.064618      4.336908
  H       0.813754      1.798803      4.143501
  H       0.646351      0.119272      6.699854
  H       1.676935      1.557008      6.453156
  H      -2.253721      0.077273      8.878899
  H      -1.183489     -0.640021      7.668576
  H      -1.450167      2.306739      8.488162
  H      -0.010149      1.273893      8.699027
  C      -3.694123      3.671548      7.021711
  C      -4.312062      5.053671      6.847636
  O      -5.042117      5.169556      5.604188
  C      -4.435673      5.785773      4.570167
  O      -3.279967      6.167625      4.557596
  C      -5.400164      5.978659      3.423607
  N      -6.620251      6.377140      3.758324
  C      -7.478297      6.644799      2.737650
  N      -7.241276      6.555500      1.445967
  C      -6.005304      6.096197      1.089219
  C      -5.705390      5.914101     -0.286442
  C      -4.477086      5.424648     -0.663641
  C      -3.502040      5.092672      0.307999
  C      -3.750884      5.270359      1.649073
  C      -5.004278      5.781976      2.069665
  C      -1.339140     -0.662770      3.961447
  C      -1.865231     -0.571448      2.516039
  O      -2.630994      0.595677      2.130883
  C      -3.657026      1.081096      2.870121
  O      -3.666712      0.890164      4.152841
  C      -4.695216      1.798125      2.202579
  N      -5.572942      2.403162      3.057189
  C      -6.656293      2.968766      2.529906
  N      -7.035988      3.001966      1.251084
  C      -6.149571      2.458107      0.356997
  C      -6.462975      2.551722     -1.020407
  C      -5.585933      2.088194     -1.982211
  C      -4.362868      1.520112     -1.590161
  C      -4.029906      1.412285     -0.245882
  C      -4.908000      1.863189      0.765294
  C      -3.888587     -0.414313      6.903259
  C      -4.916353     -0.101887      7.989067
  O      -5.673513      1.095990      7.675775
  C      -6.819041      0.910738      6.984515
  O      -7.237493     -0.179317      6.632522
  C      -7.553327      2.215800      6.779869
  N      -7.256020      3.192591      7.626160
  C      -7.961627      4.343704      7.510234
  N      -8.917273      4.612771      6.645557
  C      -9.209054      3.636393      5.744543
  C     -10.196702      3.894792      4.762747
  C     -10.509688      2.931598      3.827762
  C      -9.851296      1.681045      3.839463
  C      -8.885117      1.395905      4.778924
  C      -8.542728      2.364232      5.764466
  H      -3.552057      3.513394      8.113254
  H      -4.434753      2.925428      6.693364
  H      -3.558857      5.852846      6.907744
  H      -5.071406      5.194713      7.627045
  H      -8.465052      6.991744      3.036391
  H      -6.481506      6.149659     -1.016240
  H      -4.256271      5.258950     -1.724190
  H      -2.544540      4.680509     -0.010040
  H      -2.992705      5.020926      2.388877
  H      -2.118789     -1.092562      4.605964
  H      -0.507265     -1.391051      3.937412
  H      -2.467146     -1.469813      2.301360
  H      -1.023237     -0.540239      1.812999
  H      -7.320910      3.464269      3.240639
  H      -7.409511      3.028577     -1.286806
  H      -5.835625      2.176007     -3.042763
  H      -3.657452      1.171923     -2.347628
  H      -3.071400      0.991329      0.029414
  H      -4.396233     -0.423766      5.928875
  H      -3.526655     -1.445186      7.095209
  H      -5.609986     -0.943871      8.112090
  H      -4.435935      0.125309      8.949991
  H      -7.718678      5.126290      8.248201
  H     -10.678355      4.869866      4.770403
  H     -11.261942      3.133115      3.065967
  H     -10.108297      0.935915      3.089934
  H      -8.380797      0.435658      4.782490
  N      -1.533722      3.044405      3.883998
  N      -1.073090      3.710307      3.099439
97
Coordinates from ORCA-job orca E -6705.993852528869
  N      -2.428695      3.462716      6.318367
  Mo     -2.262822      1.715713      5.418983
  N      -2.759694      0.510450      6.911743
  C      -1.752671      0.291792      7.947095
  C      -0.839918      1.505257      8.047486
  N      -0.403452      1.926149      6.684100
  C      -0.026799      3.363058      6.622428
  C      -1.283483      4.224468      6.780362
  C       0.700245      1.063825      6.176113
  C       0.472064      0.830855      4.681093
  N      -0.930379      0.546387      4.528964
  H      -1.164374      5.169605      6.222705
  H      -1.434826      4.500526      7.841627
  H       0.430847      3.525604      5.640302
  H       0.726076      3.601884      7.393226
  H       1.099376     -0.003221      4.324725
  H       0.766381      1.728634      4.105174
  H       0.642683      0.099574      6.698237
  H       1.676694      1.524628      6.400010
  H      -2.208575      0.122956      8.940076
  H      -1.164727     -0.624392      7.723672
  H      -1.401446      2.340307      8.484848
  H       0.036866      1.305320      8.687401
  C      -3.668358      3.687806      7.038421
  C      -4.275970      5.076326      6.855129
  O      -5.021742      5.192879      5.622361
  C      -4.416740      5.789804      4.578760
  O      -3.256653      6.162916      4.556463
  C      -5.403148      6.046414      3.464930
  N      -6.601850      6.467933      3.844337
  C      -7.472112      6.802055      2.855047
  N      -7.265416      6.754072      1.554328
  C      -6.049707      6.281743      1.150847
  C      -5.785930      6.151834     -0.234469
  C      -4.579674      5.641277     -0.660736
  C      -3.591657      5.246700      0.272689
  C      -3.809383      5.377991      1.627327
  C      -5.039705      5.901047      2.096002
  C      -1.404136     -0.721842      4.014673
  C      -1.965870     -0.655578      2.580053
  O      -2.730750      0.510121      2.191830
  C      -3.741024      1.010131      2.943960
  O      -3.723239      0.847010      4.231983
  C      -4.770666      1.746474      2.284501
  N      -5.627480      2.381733      3.139203
  C      -6.686463      2.992693      2.608417
  N      -7.058646      3.048254      1.330589
  C      -6.189490      2.476476      0.437239
  C      -6.499264      2.577265     -0.939519
  C      -5.637374      2.081670     -1.900792
  C      -4.432722      1.473924     -1.507456
  C      -4.107371      1.351735     -0.162278
  C      -4.974506      1.829674      0.847144
  C      -3.876736     -0.417748      7.000400
  C      -4.904945     -0.076356      8.076396
  O      -5.670452      1.103415      7.721035
  C      -6.800470      0.883869      7.015408
  O      -7.194767     -0.219812      6.679775
  C      -7.525312      2.176060      6.720225
  N      -7.266832      3.193041      7.533659
  C      -7.956573      4.341690      7.323237
  N      -8.856974      4.575223      6.389366
  C      -9.107726      3.554612      5.521160
  C     -10.026113      3.774735      4.465020
  C     -10.285560      2.771844      3.557720
  C      -9.641596      1.517245      3.671860
  C      -8.744641      1.268145      4.688588
  C      -8.456271      2.278916      5.643692
  H      -3.507904      3.543727      8.128761
  H      -4.422180      2.946065      6.736522
  H      -3.513263      5.865764      6.894325
  H      -5.022994      5.236757      7.643140
  H      -8.449213      7.157073      3.192644
  H      -6.571024      6.439114     -0.934639
  H      -4.389088      5.514771     -1.728489
  H      -2.652589      4.822185     -0.083857
  H      -3.045067      5.076939      2.340352
  H      -2.169530     -1.136737      4.686798
  H      -0.575299     -1.453557      3.983775
  H      -2.580554     -1.553040      2.397245
  H      -1.141345     -0.643884      1.855143
  H      -7.335870      3.512118      3.317518
  H      -7.429011      3.084002     -1.205678
  H      -5.883591      2.174757     -2.960299
  H      -3.739546      1.097243     -2.263167
  H      -3.165575      0.890279      0.117068
  H      -4.387187     -0.460824      6.028172
  H      -3.508713     -1.440138      7.222984
  H      -5.593618     -0.918231      8.227522
  H      -4.425410      0.187132      9.028494
  H      -7.734400      5.160556      8.015613
  H     -10.495388      4.755759      4.393907
  H     -10.980404      2.946213      2.735967
  H      -9.848322      0.740808      2.935088
  H      -8.247107      0.305878      4.767285
  N      -1.590320      2.982303      3.868889
  N      -1.154566      3.630508      3.057332
97
Coordinates from ORCA-job orca E -6705.988157671158
  N      -2.384649      3.485920      6.359182
  Mo     -2.271573      1.731459      5.468468
  N      -2.744106      0.531459      6.973470
  C      -1.718234      0.313630      7.992232
  C      -0.786433      1.515825      8.058756
  N      -0.377961      1.915158      6.678483
  C       0.026403      3.347201      6.595459
  C      -1.215142      4.232071      6.782938
  C       0.694430      1.025435      6.147132
  C       0.423749      0.793113      4.658234
  N      -0.986167      0.536889      4.538385
  H      -1.095887      5.171900      6.214175
  H      -1.333586      4.520307      7.844667
  H       0.462239      3.496246      5.593096
  H       0.811586      3.576757      7.346669
  H       1.025588     -0.052433      4.287245
  H       0.721244      1.684512      4.074729
  H       0.630201      0.065816      6.676697
  H       1.684344      1.466910      6.344929
  H      -2.153372      0.156670      8.996856
  H      -1.144446     -0.611002      7.763498
  H      -1.322521      2.363701      8.502325
  H       0.104144      1.309821      8.676777
  C      -3.606353      3.731375      7.106642
  C      -4.219029      5.119253      6.912906
  O      -4.997272      5.213229      5.696677
  C      -4.414306      5.783127      4.628568
  O      -3.243032      6.119753      4.557340
  C      -5.416043      6.007239      3.521212
  N      -6.596242      6.478088      3.897108
  C      -7.462763      6.806599      2.902512
  N      -7.266019      6.700586      1.600342
  C      -6.063997      6.188831      1.202661
  C      -5.807976      6.024208     -0.174835
  C      -4.608532      5.477650     -0.592347
  C      -3.625232      5.094218      0.348624
  C      -3.843053      5.266502      1.701068
  C      -5.062860      5.818277      2.156452
  C      -1.501393     -0.717334      4.027253
  C      -2.114513     -0.625332      2.610561
  O      -2.870244      0.559286      2.259704
  C      -3.850681      1.056008      3.053206
  O      -3.786064      0.878475      4.338897
  C      -4.875242      1.851153      2.452847
  N      -5.674000      2.495651      3.356475
  C      -6.723506      3.170932      2.880476
  N      -7.140016      3.281914      1.625278
  C      -6.330932      2.698178      0.685034
  C      -6.713679      2.812773     -0.672416
  C      -5.917830      2.300201     -1.680139
  C      -4.708249      1.657117     -1.352058
  C      -4.325629      1.499844     -0.028505
  C      -5.127792      1.990629      1.027470
  C      -3.862965     -0.393562      7.079321
  C      -4.908746     -0.016146      8.124638
  O      -5.669151      1.142895      7.696430
  C      -6.764864      0.880299      6.954065
  O      -7.150676     -0.241482      6.672814
  C      -7.454442      2.150748      6.517915
  N      -7.234809      3.227552      7.264302
  C      -7.891461      4.363496      6.917173
  N      -8.719608      4.532190      5.904978
  C      -8.927179      3.444354      5.101949
  C      -9.759596      3.591180      3.963957
  C      -9.963170      2.522457      3.118410
  C      -9.351938      1.273565      3.382592
  C      -8.543983      1.095787      4.487200
  C      -8.308276      2.174869      5.372674
  H      -3.420841      3.603911      8.195731
  H      -4.368319      2.987111      6.836241
  H      -3.454841      5.906211      6.912857
  H      -4.945561      5.298102      7.717266
  H      -8.433313      7.200412      3.239512
  H      -6.588726      6.313886     -0.878100
  H      -4.418629      5.333845     -1.651846
  H      -2.690349      4.649363      0.000657
  H      -3.084985      4.978525      2.422645
  H      -2.251823     -1.126599      4.721622
  H      -0.685233     -1.461480      3.961153
  H      -2.755667     -1.507488      2.439114
  H      -1.315209     -0.622476      1.856403
  H      -7.324799      3.699761      3.631948
  H      -7.646880      3.333536     -0.882390
  H      -6.220345      2.402005     -2.724125
  H      -4.068257      1.262259     -2.140607
  H      -3.390513      0.989952      0.204585
  H      -4.358316     -0.465185      6.101007
  H      -3.500540     -1.410227      7.337825
  H      -5.598077     -0.854900      8.294021
  H      -4.448203      0.289809      9.073265
  H      -7.692530      5.231021      7.541031
  H     -10.200674      4.574435      3.779016
  H     -10.582606      2.640260      2.224758
  H      -9.503146      0.443139      2.684974
  H      -8.060951      0.136496      4.673213
  N      -1.616670      2.968508      3.892192
  N      -1.192219      3.592863      3.059877
97
Coordinates from ORCA-job orca E -6705.993885646931
  N      -2.424121      3.467101      6.316363
  Mo     -2.261429      1.720047      5.416764
  N      -2.753571      0.512194      6.909254
  C      -1.745596      0.297680      7.945507
  C      -0.833411      1.512331      8.041834
  N      -0.399655      1.929634      6.676223
  C      -0.019710      3.367149      6.611899
  C      -1.277318      4.229100      6.774153
  C       0.701045      1.063348      6.167245
  C       0.471212      0.832867      4.672102
  N      -0.931367      0.551707      4.518966
  H      -1.159697      5.174747      6.215894
  H      -1.425602      4.506062      7.835483
  H       0.436240      3.529827      5.625518
  H       0.738553      3.605243      7.381601
  H       1.096747     -0.001369      4.313721
  H       0.766798      1.731045      4.097784
  H       0.640761      0.099406      6.689440
  H       1.678562      1.520998      6.391309
  H      -2.200186      0.130806      8.939506
  H      -1.156994     -0.618935      7.724044
  H      -1.393826      2.348171      8.478788
  H       0.045228      1.314819      8.679770
  C      -3.662147      3.686930      7.042253
  C      -4.281924      5.071070      6.861336
  O      -5.035492      5.180655      5.632467
  C      -4.438283      5.782887      4.588465
  O      -3.271034      6.133821      4.548566
  C      -5.420316      6.008725      3.464379
  N      -6.620022      6.440897      3.826990
  C      -7.480062      6.761222      2.824318
  N      -7.261294      6.687840      1.525801
  C      -6.040101      6.213213      1.140348
  C      -5.760991      6.068614     -0.238384
  C      -4.548411      5.552436     -0.645000
  C      -3.568664      5.176778      0.304128
  C      -3.803260      5.326548      1.654774
  C      -5.041212      5.848766      2.102014
  C      -1.406866     -0.714466      4.000118
  C      -1.978499     -0.640419      2.569177
  O      -2.744512      0.528545      2.194096
  C      -3.756027      1.014924      2.953242
  O      -3.728930      0.846516      4.241228
  C      -4.778224      1.771243      2.303907
  N      -5.633347      2.400487      3.164589
  C      -6.682512      3.032888      2.636082
  N      -7.048545      3.113006      1.359409
  C      -6.181728      2.545126      0.461854
  C      -6.501966      2.639433     -0.913058
  C      -5.646382      2.140634     -1.877821
  C      -4.438151      1.534141     -1.489060
  C      -4.111402      1.402991     -0.146201
  C      -4.974063      1.881418      0.866948
  C      -3.870799     -0.416194      6.999352
  C      -4.903202     -0.066658      8.069338
  O      -5.671625      1.111064      7.710646
  C      -6.799756      0.889434      7.003136
  O      -7.194885     -0.214933      6.670280
  C      -7.529015      2.179835      6.709970
  N      -7.275230      3.196032      7.526196
  C      -7.971661      4.341753      7.319880
  N      -8.872918      4.574026      6.386583
  C      -9.119645      3.553236      5.515089
  C     -10.036610      3.773323      4.457345
  C     -10.287702      2.772059      3.544924
  C      -9.640496      1.518908      3.659373
  C      -8.748630      1.269404      4.681264
  C      -8.462594      2.279900      5.634736
  H      -3.495713      3.545548      8.132376
  H      -4.411709      2.938663      6.745651
  H      -3.524984      5.865746      6.892979
  H      -5.024809      5.227440      7.654292
  H      -8.464477      7.116287      3.149069
  H      -6.538705      6.347114     -0.949950
  H      -4.344528      5.417760     -1.707056
  H      -2.622826      4.752678     -0.036760
  H      -3.046275      5.039885      2.380999
  H      -2.167479     -1.135217      4.674798
  H      -0.575774     -1.443428      3.959641
  H      -2.596530     -1.535456      2.384292
  H      -1.158528     -0.625134      1.838732
  H      -7.329983      3.550124      3.351404
  H      -7.436320      3.137613     -1.173514
  H      -5.901403      2.226807     -2.935833
  H      -3.751390      1.151645     -2.245774
  H      -3.174390      0.926948      0.131667
  H      -4.374619     -0.466886      6.024085
  H      -3.504559     -1.437342      7.232790
  H      -5.590763     -0.908986      8.225439
  H      -4.424052      0.203692      9.019707
  H      -7.750531      5.160133      8.009869
  H     -10.506522      4.755625      4.386576
  H     -10.975628      2.947817      2.715705
  H      -9.834539      0.745711      2.913242
  H      -8.241984      0.309627      4.754145
  N      -1.598151      2.984758      3.862290
  N      -1.168072      3.629843      3.046570
97
Coordinates from ORCA-job orca E -6705.993808838943
  N      -2.401422      3.463998      6.327699
  Mo     -2.249303      1.714042      5.429112
  N      -2.753066      0.515391      6.923436
  C      -1.750154      0.294955      7.962808
  C      -0.826812      1.500892      8.057954
  N      -0.386375      1.913398      6.693602
  C       0.000348      3.347157      6.626691
  C      -1.249341      4.217959      6.786414
  C       0.708387      1.040279      6.185938
  C       0.479936      0.812722      4.690013
  N      -0.925258      0.540556      4.535627
  H      -1.123634      5.161975      6.227748
  H      -1.396593      4.495777      7.848210
  H       0.455476      3.504848      5.643264
  H       0.756498      3.583474      7.394197
  H       1.100393     -0.025723      4.331902
  H       0.781704      1.709398      4.116221
  H       0.639191      0.075418      6.705614
  H       1.689840      1.489423      6.412413
  H      -2.209947      0.137309      8.955850
  H      -1.170493     -0.628309      7.747382
  H      -1.381657      2.342070      8.492028
  H       0.047636      1.295843      8.699509
  C      -3.635926      3.696268      7.053961
  C      -4.241898      5.084461      6.866454
  O      -4.993565      5.194694      5.636908
  C      -4.396340      5.791002      4.588264
  O      -3.238119      6.168673      4.558671
  C      -5.393559      6.054479      3.485750
  N      -6.588350      6.473354      3.881163
  C      -7.471282      6.808493      2.904012
  N      -7.280414      6.765680      1.600365
  C      -6.068581      6.297545      1.180792
  C      -5.820366      6.174389     -0.208398
  C      -4.618343      5.668633     -0.651055
  C      -3.618830      5.271965      0.269304
  C      -3.820951      5.395597      1.626747
  C      -5.046428      5.915022      2.112423
  C      -1.406638     -0.725545      4.020767
  C      -1.969131     -0.652878      2.587121
  O      -2.728202      0.518722      2.204252
  C      -3.737228      1.018605      2.957861
  O      -3.716211      0.853494      4.245767
  C      -4.767909      1.758199      2.303606
  N      -5.621040      2.390205      3.164532
  C      -6.688540      2.993190      2.642548
  N      -7.075541      3.039306      1.368262
  C      -6.211332      2.471338      0.468060
  C      -6.539447      2.559500     -0.905187
  C      -5.684324      2.067394     -1.873938
  C      -4.468094      1.475649     -1.492135
  C      -4.125665      1.363135     -0.150201
  C      -4.985205      1.838290      0.867216
  C      -3.874020     -0.407844      7.012135
  C      -4.914016     -0.045155      8.069679
  O      -5.672287      1.128474      7.681648
  C      -6.796779      0.897048      6.970861
  O      -7.203484     -0.213584      6.675215
  C      -7.524391      2.183647      6.658575
  N      -7.269969      3.211725      7.459315
  C      -7.961470      4.355741      7.231767
  N      -8.860956      4.574579      6.293365
  C      -9.108626      3.541966      5.439577
  C     -10.027960      3.744045      4.380561
  C     -10.286635      2.726592      3.489468
  C      -9.640994      1.474570      3.622496
  C      -8.742852      1.242792      4.642035
  C      -8.455573      2.269169      5.581285
  H      -3.468942      3.559168      8.144243
  H      -4.393573      2.953977      6.761624
  H      -3.477861      5.873114      6.898406
  H      -4.984360      5.249838      7.657661
  H      -8.442462      7.166495      3.253356
  H      -6.614100      6.464046     -0.897929
  H      -4.439002      5.549107     -1.722043
  H      -2.682245      4.852744     -0.099593
  H      -3.046716      5.093465      2.328736
  H      -2.173778     -1.136764      4.692739
  H      -0.582217     -1.461886      3.988857
  H      -2.588779     -1.546447      2.402211
  H      -1.145370     -0.643398      1.861487
  H      -7.333348      3.512582      3.356458
  H      -7.479152      3.051616     -1.164158
  H      -5.945499      2.149815     -2.930916
  H      -3.781736      1.100922     -2.254883
  H      -3.177359      0.910878      0.119048
  H      -4.373418     -0.462891      6.034714
  H      -3.512798     -1.428259      7.253661
  H      -5.605579     -0.883307      8.228217
  H      -4.445448      0.234897      9.022603
  H      -7.746198      5.183580      7.916675
  H     -10.498314      4.722964      4.293858
  H     -10.980896      2.887643      2.664627
  H      -9.846405      0.687564      2.897289
  H      -8.243623      0.282845      4.734943
  N      -1.570132      2.980932      3.878267
  N      -1.130288      3.630340      3.070010
97
Coordinates from ORCA-job orca E -6705.994120999088
  N      -2.416459      3.464782      6.323488
  Mo     -2.260013      1.716537      5.422688
  N      -2.758017      0.513584      6.915449
  C      -1.752542      0.293319      7.952694
  C      -0.832858      1.502112      8.049480
  N      -0.396270      1.918997      6.685081
  C      -0.013052      3.354495      6.620487
  C      -1.266082      4.221571      6.781848
  C       0.700501      1.049937      6.174182
  C       0.470734      0.825360      4.678071
  N      -0.933450      0.548449      4.525159
  H      -1.143509      5.166580      6.224057
  H      -1.413609      4.498191      7.843620
  H       0.442332      3.515582      5.635963
  H       0.743797      3.591610      7.389178
  H       1.093674     -0.009657      4.316704
  H       0.768009      1.724697      4.106303
  H       0.634565      0.083802      6.691834
  H       1.680797      1.501217      6.400694
  H      -2.210131      0.131598      8.946196
  H      -1.170467     -0.627746      7.733723
  H      -1.389214      2.340508      8.486790
  H       0.043579      1.298345      8.688619
  C      -3.651864      3.691444      7.051114
  C      -4.263428      5.078364      6.868041
  O      -5.015630      5.189992      5.638884
  C      -4.419831      5.791706      4.592825
  O      -3.255076      6.149004      4.554132
  C      -5.410642      6.036741      3.480103
  N      -6.607097      6.464137      3.860655
  C      -7.480044      6.791137      2.871859
  N      -7.278203      6.730623      1.570194
  C      -6.063120      6.256556      1.166296
  C      -5.802139      6.119024     -0.218335
  C      -4.595622      5.607745     -0.644348
  C      -3.604831      5.220938      0.289267
  C      -3.820854      5.359576      1.643591
  C      -5.050991      5.883241      2.111727
  C      -1.411493     -0.718700      4.009719
  C      -1.976935     -0.645532      2.576898
  O      -2.738149      0.525401      2.196981
  C      -3.748840      1.020254      2.951725
  O      -3.726991      0.854358      4.239624
  C      -4.777143      1.764263      2.298210
  N      -5.635102      2.392400      3.157227
  C      -6.697289      3.002425      2.630515
  N      -7.075210      3.058075      1.354690
  C      -6.205349      2.494505      0.457251
  C      -6.527727      2.583838     -0.917205
  C      -5.666539      2.095550     -1.882656
  C      -4.450148      1.506042     -1.495765
  C      -4.116201      1.387473     -0.152598
  C      -4.983085      1.856766      0.861215
  C      -3.878305     -0.410602      7.005810
  C      -4.908046     -0.058853      8.077009
  O      -5.669152      1.119838      7.710283
  C      -6.802668      0.896387      7.011544
  O      -7.198268     -0.208765      6.682250
  C      -7.521253      2.187600      6.698208
  N      -7.274352      3.209980      7.508599
  C      -7.962965      4.356139      7.281615
  N      -8.852044      4.582205      6.334912
  C      -9.092335      3.554519      5.471763
  C      -9.998988      3.764394      4.403000
  C     -10.245977      2.753527      3.500816
  C      -9.602398      1.500290      3.633389
  C      -8.718016      1.260787      4.663534
  C      -8.441027      2.280606      5.611662
  H      -3.483682      3.552046      8.141123
  H      -4.407059      2.947281      6.757744
  H      -3.502476      5.869622      6.901830
  H      -5.006548      5.238713      7.659987
  H      -8.456236      7.151045      3.209411
  H      -6.588840      6.403021     -0.917982
  H      -4.405040      5.479528     -1.711431
  H      -2.664449      4.798283     -0.066192
  H      -3.054108      5.065840      2.356514
  H      -2.176227     -1.133610      4.682720
  H      -0.584088     -1.451843      3.975236
  H      -2.595788     -1.539693      2.391580
  H      -1.154319     -0.633653      1.849741
  H      -7.346624      3.519051      3.343616
  H      -7.468426      3.071471     -1.178978
  H      -5.923392      2.178300     -2.940570
  H      -3.759221      1.134101     -2.255060
  H      -3.169255      0.932454      0.121680
  H      -4.386582     -0.456776      6.032474
  H      -3.514314     -1.433119      7.234551
  H      -5.599017     -0.898269      8.232443
  H      -4.430132      0.209676      9.028589
  H      -7.752180      5.179580      7.971358
  H     -10.468108      4.744889      4.317726
  H     -10.929590      2.920820      2.667612
  H      -9.797523      0.718571      2.898324
  H      -8.218425      0.300008      4.754802
  N      -1.584596      2.986847      3.872846
  N      -1.146419      3.637603      3.065445
97
Coordinates from ORCA-job orca E -6705.994112694176
  N      -2.419261      3.462708      6.324447
  Mo     -2.258050      1.715653      5.422217
  N      -2.752350      0.507893      6.912136
  C      -1.747319      0.290873      7.950844
  C      -0.831110      1.502548      8.048612
  N      -0.395373      1.921371      6.684253
  C      -0.014944      3.358365      6.621269
  C      -1.271180      4.221866      6.784427
  C       0.703237      1.054607      6.172909
  C       0.474738      0.831911      4.676265
  N      -0.928521      0.552870      4.520910
  H      -1.150617      5.168521      6.228569
  H      -1.420071      4.496231      7.846404
  H       0.440252      3.522217      5.635451
  H       0.743052      3.596122      7.390518
  H       1.099611     -0.000926      4.313580
  H       0.770589      1.732906      4.106703
  H       0.638768      0.087939      6.689671
  H       1.682308      1.507333      6.400893
  H      -2.205066      0.127004      8.943905
  H      -1.161979     -0.628305      7.732029
  H      -1.389326      2.339271      8.486668
  H       0.046083      1.300922      8.687403
  C      -3.656300      3.682867      7.051744
  C      -4.277445      5.065602      6.866685
  O      -5.029826      5.169569      5.636450
  C      -4.434649      5.772153      4.591089
  O      -3.271710      6.136494      4.555014
  C      -5.421933      6.007573      3.473207
  N      -6.621496      6.432461      3.845485
  C      -7.488788      6.754886      2.850030
  N      -7.278543      6.689634      1.549753
  C      -6.058333      6.220679      1.154299
  C      -5.787613      6.081069     -0.227617
  C      -4.575477      5.573563     -0.644205
  C      -3.588529      5.196606      0.297180
  C      -3.815074      5.338316      1.649572
  C      -5.051569      5.854786      2.107556
  C      -1.404005     -0.714534      4.003174
  C      -1.973322     -0.638498      2.571297
  O      -2.736850      0.532884      2.196848
  C      -3.749743      1.018391      2.954603
  O      -3.724674      0.849089      4.242139
  C      -4.777417      1.769055      2.307424
  N      -5.633656      2.392873      3.171305
  C      -6.691840      3.013991      2.648341
  N      -7.066948      3.085524      1.373151
  C      -6.198396      2.526085      0.471859
  C      -6.521853      2.623486     -0.902083
  C      -5.662686      2.138123     -1.870504
  C      -4.447337      1.542840     -1.487082
  C      -4.115026      1.412123     -0.145344
  C      -4.980631      1.876970      0.871302
  C      -3.874458     -0.414511      7.003283
  C      -4.907453     -0.055611      8.069178
  O      -5.662276      1.125233      7.694564
  C      -6.795767      0.903345      6.995612
  O      -7.211552     -0.203100      6.696700
  C      -7.512530      2.195873      6.683519
  N      -7.244560      3.223723      7.480264
  C      -7.928466      4.372858      7.253914
  N      -8.829526      4.597756      6.318479
  C      -9.090649      3.564105      5.467599
  C     -10.009761      3.772846      4.409332
  C     -10.277446      2.755952      3.519100
  C      -9.644190      1.498077      3.655573
  C      -8.748825      1.259957      4.676696
  C      -8.448190      2.286042      5.609717
  H      -3.487987      3.545434      8.142182
  H      -4.406136      2.933428      6.758471
  H      -3.521424      5.861433      6.897625
  H      -5.021457      5.222993      7.658499
  H      -8.471174      7.107456      3.181389
  H      -6.571652      6.358545     -0.932753
  H      -4.377528      5.442985     -1.708488
  H      -2.643138      4.777327     -0.050975
  H      -3.052429      5.050816      2.369189
  H      -2.166400     -1.133599      4.676552
  H      -0.573916     -1.444530      3.965269
  H      -2.592398     -1.532258      2.384319
  H      -1.152253     -0.623681      1.842256
  H      -7.340068      3.526927      3.365785
  H      -7.461301      3.114087     -1.159923
  H      -5.920065      2.227175     -2.927717
  H      -3.758087      1.172685     -2.247804
  H      -3.170640      0.948705      0.127630
  H      -4.379013     -0.463368      6.028255
  H      -3.513441     -1.437270      7.237490
  H      -5.602251     -0.892063      8.224378
  H      -4.431908      0.214743      9.021421
  H      -7.700193      5.200683      7.931820
  H     -10.469376      4.758180      4.320777
  H     -10.968497      2.922342      2.690784
  H      -9.853140      0.712073      2.927822
  H      -8.254185      0.295937      4.767896
  N      -1.587172      2.988072      3.872515
  N      -1.150642      3.638687      3.064726
97
Coordinates from ORCA-job orca E -6705.994173179633
  N      -2.406965      3.470098      6.327167
  Mo     -2.257411      1.721261      5.425627
  N      -2.754783      0.517447      6.917344
  C      -1.749406      0.296963      7.954916
  C      -0.826687      1.503750      8.049878
  N      -0.390620      1.918560      6.684732
  C      -0.002941      3.352771      6.618957
  C      -1.253492      4.223497      6.782803
  C       0.701867      1.045565      6.171990
  C       0.469952      0.824343      4.675665
  N      -0.935305      0.552799      4.522662
  H      -1.128801      5.167958      6.224409
  H      -1.398213      4.501177      7.844550
  H       0.450892      3.512365      5.632876
  H       0.756959      3.587943      7.386053
  H       1.089723     -0.011926      4.312021
  H       0.769646      1.723722      4.105475
  H       0.632143      0.079070      6.688522
  H       1.684188      1.492200      6.398597
  H      -2.206930      0.137108      8.948734
  H      -1.169216     -0.625502      7.736838
  H      -1.380047      2.343883      8.487649
  H       0.050044      1.297941      8.687996
  C      -3.639858      3.700074      7.057577
  C      -4.251261      5.086647      6.870004
  O      -5.006188      5.191903      5.641892
  C      -4.412114      5.788097      4.592277
  O      -3.248797      6.150470      4.552015
  C      -5.404111      6.026183      3.479354
  N      -6.600872      6.453511      3.858538
  C      -7.475376      6.772323      2.868573
  N      -7.274779      6.702600      1.566921
  C      -6.058706      6.229676      1.164683
  C      -5.799212      6.083303     -0.218828
  C      -4.592040      5.570776     -0.642856
  C      -3.598807      5.194546      0.292342
  C      -3.813719      5.343197      1.645999
  C      -5.044874      5.866027      2.111702
  C      -1.417479     -0.713658      4.008591
  C      -1.987924     -0.638099      2.577392
  O      -2.745683      0.536393      2.201252
  C      -3.754814      1.029827      2.958982
  O      -3.729815      0.862985      4.247044
  C      -4.783658      1.776623      2.309776
  N      -5.640551      2.401628      3.172067
  C      -6.702807      3.014384      2.648575
  N      -7.080666      3.077369      1.373506
  C      -6.211144      2.518062      0.473127
  C      -6.533572      2.614170     -0.901040
  C      -5.672744      2.129935     -1.868811
  C      -4.456405      1.537931     -1.484657
  C      -4.123058      1.411867     -0.142343
  C      -4.989981      1.876246      0.873498
  C      -3.875081     -0.407353      7.006855
  C      -4.910410     -0.054078      8.072459
  O      -5.672674      1.121388      7.697005
  C      -6.805004      0.892757      6.997856
  O      -7.207848     -0.215414      6.688236
  C      -7.528467      2.181170      6.684400
  N      -7.280153      3.205863      7.491603
  C      -7.970224      4.350975      7.263467
  N      -8.859811      4.574982      6.316731
  C      -9.100368      3.545334      5.455479
  C     -10.006342      3.753734      4.385895
  C     -10.254469      2.740632      3.486426
  C      -9.612786      1.486818      3.622858
  C      -8.728668      1.249160      4.653776
  C      -8.449830      2.271237      5.598384
  H      -3.468892      3.564759      8.147662
  H      -4.396099      2.955506      6.768923
  H      -3.489646      5.877355      6.897259
  H      -4.992244      5.251484      7.663047
  H      -8.453383      7.130153      3.205118
  H      -6.588234      6.359243     -0.919035
  H      -4.403448      5.433655     -1.708522
  H      -2.657854      4.770826     -0.061170
  H      -3.045854      5.056418      2.360662
  H      -2.181017     -1.127219      4.683930
  H      -0.591373     -1.448090      3.971585
  H      -2.611543     -1.529294      2.393462
  H      -1.167828     -0.629067      1.847232
  H      -7.351132      3.528759      3.364086
  H      -7.473130      3.104611     -1.160521
  H      -5.929258      2.218453     -2.926310
  H      -3.765541      1.169714     -2.245563
  H      -3.176297      0.954582      0.130501
  H      -4.379454     -0.456359      6.031675
  H      -3.511032     -1.429178      7.239159
  H      -5.600106     -0.894614      8.227388
  H      -4.437370      0.218749      9.025226
  H      -7.757417      5.176376      7.949091
  H     -10.473497      4.735176      4.297620
  H     -10.936718      2.906843      2.651510
  H      -9.807437      0.703644      2.888641
  H      -8.229155      0.288243      4.746552
  N      -1.583161      2.992150      3.874752
  N      -1.145039      3.642984      3.067666
97
Coordinates from ORCA-job orca E -6705.994111412205
  N      -2.413279      3.465550      6.329967
  Mo     -2.260629      1.718129      5.425402
  N      -2.755229      0.512845      6.916265
  C      -1.748620      0.290917      7.952286
  C      -0.826987      1.498406      8.048962
  N      -0.392595      1.917379      6.684699
  C      -0.009434      3.352886      6.621620
  C      -1.261351      4.219989      6.788264
  C       0.701462      1.048301      6.168503
  C       0.467925      0.828878      4.671953
  N      -0.937177      0.553916      4.521074
  H      -1.138665      5.166978      6.233719
  H      -1.406386      4.493358      7.851512
  H       0.442997      3.515948      5.636491
  H       0.749284      3.589016      7.388155
  H       1.089242     -0.005301      4.305861
  H       0.764085      1.730040      4.102588
  H       0.635114      0.080507      6.683170
  H       1.683263      1.496962      6.394288
  H      -2.205411      0.129242      8.946092
  H      -1.168072     -0.630761      7.732047
  H      -1.381140      2.336751      8.489172
  H       0.050268      1.292003      8.686085
  C      -3.647452      3.691849      7.059445
  C      -4.262306      5.077076      6.874917
  O      -5.013451      5.185531      5.644780
  C      -4.422184      5.797179      4.602091
  O      -3.260173      6.163430      4.564883
  C      -5.410829      6.027692      3.484103
  N      -6.616111      6.435060      3.858216
  C      -7.488013      6.750309      2.864578
  N      -7.276822      6.698248      1.564071
  C      -6.050969      6.247216      1.166675
  C      -5.776223      6.122611     -0.217080
  C      -4.557440      5.636300     -0.636343
  C      -3.567417      5.261570      0.303138
  C      -3.796804      5.386807      1.656237
  C      -5.039550      5.885727      2.117548
  C      -1.417496     -0.714196      4.009031
  C      -1.987912     -0.641156      2.578243
  O      -2.747444      0.532135      2.200538
  C      -3.757163      1.026293      2.957093
  O      -3.731626      0.861533      4.245077
  C      -4.787972      1.770382      2.307443
  N      -5.639521      2.402980      3.169878
  C      -6.703635      3.013614      2.648149
  N      -7.090897      3.063382      1.374192
  C      -6.227438      2.495663      0.473109
  C      -6.559999      2.577144     -0.899165
  C      -5.705278      2.084587     -1.868219
  C      -4.485695      1.497942     -1.487578
  C      -4.142084      1.386013     -0.145965
  C      -5.002237      1.859656      0.871413
  C      -3.876434     -0.410170      7.007778
  C      -4.908205     -0.053973      8.075545
  O      -5.665514      1.123955      7.698415
  C      -6.803115      0.898018      7.006923
  O      -7.211454     -0.209252      6.700418
  C      -7.515304      2.189311      6.680667
  N      -7.259179      3.220023      7.477560
  C      -7.940088      4.367842      7.236719
  N      -8.828761      4.588242      6.288332
  C      -9.078812      3.551305      5.439715
  C      -9.985342      3.753906      4.369694
  C     -10.242257      2.732783      3.482062
  C      -9.608705      1.476203      3.630419
  C      -8.723903      1.243791      4.661511
  C      -8.437545      2.274320      5.595684
  H      -3.477147      3.554672      8.149274
  H      -4.402294      2.946259      6.768546
  H      -3.503306      5.870199      6.908966
  H      -5.006621      5.236239      7.665859
  H      -8.471870      7.093321      3.196288
  H      -6.562305      6.397002     -0.921339
  H      -4.355784      5.518055     -1.702842
  H      -2.616476      4.858274     -0.047123
  H      -3.030589      5.102837      2.373890
  H      -2.180311     -1.127588      4.684667
  H      -0.590958     -1.447886      3.973281
  H      -2.609743     -1.533690      2.395506
  H      -1.167965     -0.631743      1.848292
  H      -7.348133      3.533737      3.363136
  H      -7.503216      3.062169     -1.157061
  H      -5.969828      2.161450     -2.924573
  H      -3.800764      1.121890     -2.250517
  H      -3.194178      0.931088      0.123876
  H      -4.384135     -0.457271      6.034108
  H      -3.513405     -1.432672      7.238142
  H      -5.600738     -0.891791      8.231669
  H      -4.433371      0.217546      9.027869
  H      -7.722795      5.198646      7.916356
  H     -10.445913      4.736852      4.270888
  H     -10.925104      2.894746      2.647346
  H      -9.811043      0.686750      2.906405
  H      -8.232243      0.280486      4.765459
  N      -1.586296      2.993149      3.876561
  N      -1.147089      3.647504      3.072630
97
Coordinates from ORCA-job orca E -6705.994184973265
  N      -2.415719      3.463727      6.330253
  Mo     -2.259249      1.716906      5.425280
  N      -2.754674      0.509284      6.913924
  C      -1.750309      0.288700      7.952458
  C      -0.830732      1.497621      8.051333
  N      -0.394340      1.917584      6.687943
  C      -0.011842      3.353341      6.626140
  C      -1.265415      4.219369      6.790467
  C       0.701592      1.049618      6.174184
  C       0.472340      0.831949      4.676986
  N      -0.931870      0.555877      4.521608
  H      -1.142395      5.166234      6.235724
  H      -1.413033      4.492892      7.853013
  H       0.442604      3.517171      5.641315
  H       0.745943      3.589537      7.394586
  H       1.095541     -0.000948      4.311413
  H       0.769053      1.734192      4.109799
  H       0.634147      0.081344      6.687690
  H       1.682369      1.498448      6.403467
  H      -2.209204      0.126271      8.945215
  H      -1.167966     -0.632245      7.733711
  H      -1.386739      2.335100      8.490803
  H       0.045757      1.292336      8.690001
  C      -3.651076      3.688171      7.058433
  C      -4.267346      5.072451      6.870939
  O      -5.019926      5.175742      5.641076
  C      -4.426033      5.775257      4.593020
  O      -3.263968      6.141505      4.555132
  C      -5.418948      6.018274      3.481786
  N      -6.615344      6.443978      3.863833
  C      -7.490424      6.768228      2.876025
  N      -7.290413      6.706866      1.574139
  C      -6.074626      6.235665      1.168651
  C      -5.815175      6.097561     -0.216165
  C      -4.608473      5.587612     -0.643434
  C      -3.615338      5.204615      0.289246
  C      -3.829757      5.344261      1.643659
  C      -5.060538      5.865082      2.112949
  C      -1.408792     -0.712898      4.007950
  C      -1.977763     -0.639076      2.576346
  O      -2.736946      0.534372      2.199335
  C      -3.749835      1.024278      2.954272
  O      -3.727175      0.857791      4.242296
  C      -4.779697      1.767856      2.302778
  N      -5.639335      2.391872      3.163105
  C      -6.702436      3.001320      2.637530
  N      -7.079881      3.059954      1.361727
  C      -6.207951      2.501355      0.463218
  C      -6.529928      2.592816     -0.911313
  C      -5.666641      2.109580     -1.877294
  C      -4.448419      1.523016     -1.491158
  C      -4.115409      1.401310     -0.148244
  C      -4.984624      1.864925      0.865981
  C      -3.876573     -0.413203      7.003893
  C      -4.908488     -0.057691      8.071904
  O      -5.664187      1.122704      7.698665
  C      -6.802254      0.901497      7.006527
  O      -7.213736     -0.203718      6.697422
  C      -7.513679      2.195378      6.688677
  N      -7.257182      3.220209      7.492976
  C      -7.937292      4.370298      7.260378
  N      -8.824377      4.598625      6.312470
  C      -9.073590      3.568222      5.455017
  C      -9.976989      3.780430      4.384016
  C     -10.233630      2.765998      3.488250
  C      -9.603603      1.506999      3.630050
  C      -8.722066      1.265560      4.662153
  C      -8.434451      2.289160      5.602872
  H      -3.481590      3.552943      8.148830
  H      -4.404205      2.940767      6.767792
  H      -3.508648      5.865986      6.900613
  H      -5.010663      5.233826      7.662536
  H      -8.467702      7.124803      3.214744
  H      -6.604099      6.378515     -0.914542
  H      -4.419803      5.457189     -1.710317
  H      -2.674451      4.783241     -0.067076
  H      -3.061573      5.053007      2.356211
  H      -2.171724     -1.128804      4.682384
  H      -0.580099     -1.444401      3.972351
  H      -2.599589     -1.531298      2.391828
  H      -1.156885     -0.628726      1.847209
  H      -7.353104      3.515312      3.351303
  H      -7.471450      3.078619     -1.172787
  H      -5.923000      2.194239     -2.935170
  H      -3.756083      1.155356     -2.250994
  H      -3.167613      0.947701      0.126118
  H      -4.383358     -0.459117      6.029737
  H      -3.514478     -1.436230      7.233800
  H      -5.602252     -0.895022      8.225836
  H      -4.433057      0.210805      9.024746
  H      -7.720171      5.195636      7.945918
  H     -10.435292      4.765460      4.291461
  H     -10.913805      2.934989      2.652328
  H      -9.805551      0.722758      2.899367
  H      -8.231563      0.300558      4.759501
  N      -1.585417      2.994596      3.878215
  N      -1.146031      3.649827      3.075329
97
Coordinates from ORCA-job orca E -6705.994072235789
  N      -2.394935      3.476911      6.329894
  Mo     -2.252455      1.727587      5.427651
  N      -2.750516      0.522474      6.917524
  C      -1.745905      0.300144      7.955809
  C      -0.819677      1.504365      8.050442
  N      -0.383336      1.917850      6.684971
  C       0.009566      3.351027      6.619491
  C      -1.238502      4.225913      6.785082
  C       0.704723      1.040451      6.170098
  C       0.471189      0.824206      4.673127
  N      -0.935094      0.558837      4.518813
  H      -1.110523      5.170569      6.227319
  H      -1.381647      4.503751      7.846979
  H       0.463484      3.509903      5.632226
  H       0.771863      3.583314      7.386373
  H       1.087757     -0.012811      4.306075
  H       0.773626      1.724459      4.106046
  H       0.630607      0.073284      6.684776
  H       1.689160      1.481792      6.397461
  H      -2.204001      0.141442      8.949550
  H      -1.167915     -0.623825      7.737946
  H      -1.369742      2.346176      8.489065
  H       0.056984      1.295656      8.687689
  C      -3.627770      3.711678      7.059071
  C      -4.237221      5.098875      6.866648
  O      -4.990339      5.201336      5.636923
  C      -4.395526      5.798026      4.588420
  O      -3.229841      6.153377      4.545918
  C      -5.381545      6.021269      3.466815
  N      -6.581823      6.449019      3.833432
  C      -7.449135      6.758112      2.834042
  N      -7.238176      6.677176      1.534304
  C      -6.016886      6.206591      1.145065
  C      -5.744549      6.053409     -0.234759
  C      -4.530342      5.544748     -0.645099
  C      -3.543649      5.180086      0.301295
  C      -3.772247      5.335849      1.652066
  C      -5.010268      5.854005      2.103330
  C      -1.422814     -0.704092      4.000465
  C      -1.997609     -0.619485      2.570654
  O      -2.753100      0.559502      2.202736
  C      -3.761742      1.046162      2.965524
  O      -3.730606      0.875093      4.252958
  C      -4.795085      1.794934      2.325490
  N      -5.652773      2.407175      3.196120
  C      -6.721837      3.016324      2.681696
  N      -7.106140      3.085998      1.409424
  C      -6.236008      2.540794      0.501076
  C      -6.569279      2.637850     -0.870448
  C      -5.709658      2.166733     -1.845651
  C      -4.484333      1.585926     -1.471602
  C      -4.142352      1.454933     -0.132258
  C      -5.007774      1.905603      0.890897
  C      -3.871772     -0.401787      7.005385
  C      -4.912476     -0.045573      8.064834
  O      -5.676249      1.125760      7.678894
  C      -6.809500      0.888252      6.984326
  O      -7.217776     -0.224097      6.697591
  C      -7.541841      2.171179      6.669255
  N      -7.290607      3.202524      7.467144
  C      -7.989307      4.342427      7.238416
  N      -8.889110      4.555668      6.298892
  C      -9.133141      3.518635      5.446749
  C     -10.050926      3.715088      4.384936
  C     -10.303174      2.694094      3.495273
  C      -9.654538      1.444198      3.634865
  C      -8.759109      1.218368      4.658830
  C      -8.474851      2.248819      5.591928
  H      -3.457715      3.579384      8.149750
  H      -4.385087      2.967616      6.772326
  H      -3.474441      5.888309      6.891823
  H      -4.979003      5.267541      7.658263
  H      -8.432768      7.112417      3.160720
  H      -6.528527      6.322127     -0.943325
  H      -4.330162      5.405325     -1.707628
  H      -2.596491      4.760267     -0.041252
  H      -3.009717      5.059213      2.375807
  H      -2.185940     -1.118579      4.675939
  H      -0.598713     -1.440474      3.958207
  H      -2.625236     -1.507331      2.383736
  H      -1.179677     -0.609552      1.837951
  H      -7.371972      3.519439      3.404363
  H      -7.516942      3.116240     -1.121322
  H      -5.974583      2.255626     -2.901022
  H      -3.795110      1.227326     -2.237958
  H      -3.190343      1.002853      0.133533
  H      -4.371820     -0.453302      6.028099
  H      -3.508686     -1.423190      7.241799
  H      -5.600961     -0.887074      8.220502
  H      -4.444406      0.233145      9.018349
  H      -7.773044      5.173530      7.914896
  H     -10.522995      4.694387      4.293905
  H     -10.993445      2.851363      2.664545
  H      -9.851438      0.654897      2.907045
  H      -8.253200      0.260371      4.752938
  N      -1.575079      2.997625      3.876570
  N      -1.134122      3.647522      3.070841
97
Coordinates from ORCA-job orca E -6705.994193579448
  N      -2.403851      3.469291      6.332228
  Mo     -2.256675      1.721302      5.427646
  N      -2.752492      0.515359      6.917454
  C      -1.747076      0.292910      7.954685
  C      -0.823013      1.498604      8.050644
  N      -0.387751      1.915496      6.686052
  C       0.000178      3.349693      6.622366
  C      -1.249615      4.220506      6.789530
  C       0.703206      1.042573      6.170160
  C       0.469734      0.825519      4.673400
  N      -0.936011      0.555634      4.520491
  H      -1.124081      5.166941      6.234349
  H      -1.393555      4.495108      7.852477
  H       0.452719      3.511106      5.636315
  H       0.760881      3.583480      7.388593
  H       1.088625     -0.010024      4.306544
  H       0.769152      1.726436      4.105524
  H       0.632861      0.074843      6.684376
  H       1.686411      1.487331      6.397058
  H      -2.204853      0.132921      8.948332
  H      -1.168065     -0.630090      7.735868
  H      -1.374950      2.338563      8.490526
  H       0.053985      1.290642      8.687703
  C      -3.636879      3.699460      7.062232
  C      -4.248894      5.085503      6.873131
  O      -5.003497      5.189372      5.644504
  C      -4.410345      5.787519      4.595531
  O      -3.247214      6.150427      4.554987
  C      -5.402823      6.027078      3.483034
  N      -6.599055      6.454953      3.862886
  C      -7.473095      6.777121      2.873373
  N      -7.272072      6.711067      1.571651
  C      -6.056088      6.238699      1.168568
  C      -5.795145      6.097366     -0.215546
  C      -4.587643      5.586662     -0.640341
  C      -3.595495      5.206842      0.294589
  C      -3.811670      5.349489      1.648421
  C      -5.043120      5.870701      2.114954
  C      -1.419559     -0.711567      4.008800
  C      -1.993252     -0.636059      2.578961
  O      -2.748217      0.540972      2.203929
  C      -3.757942      1.033384      2.961652
  O      -3.731309      0.867627      4.249922
  C      -4.787452      1.780401      2.313636
  N      -5.640350      2.409768      3.176872
  C      -6.701807      3.024996      2.654867
  N      -7.083522      3.085155      1.380383
  C      -6.218210      2.520924      0.479005
  C      -6.544940      2.612675     -0.894336
  C      -5.687831      2.123973     -1.863078
  C      -4.471128      1.531547     -1.480971
  C      -4.133833      1.409151     -0.139184
  C      -4.996993      1.877993      0.877650
  C      -3.875060     -0.406394      7.008780
  C      -4.909693     -0.046920      8.072851
  O      -5.669370      1.127920      7.690294
  C      -6.807336      0.896475      7.001430
  O      -7.216469     -0.213096      6.704810
  C      -7.525134      2.184428      6.673971
  N      -7.271977      3.217313      7.469045
  C      -7.958550      4.361930      7.228157
  N      -8.847996      4.578109      6.279553
  C      -9.093737      3.539252      5.431208
  C     -10.000192      3.737976      4.360362
  C     -10.253983      2.714547      3.474209
  C      -9.617879      1.459684      3.625733
  C      -8.733056      1.231421      4.657954
  C      -8.448428      2.264525      5.589094
  H      -3.465805      3.565757      8.152474
  H      -4.393062      2.954158      6.774390
  H      -3.487283      5.876287      6.899659
  H      -4.989974      5.251226      7.665798
  H      -8.450566      7.135073      3.210322
  H      -6.583357      6.376472     -0.915497
  H      -4.397659      5.454097     -1.706598
  H      -2.653949      4.784852     -0.059703
  H      -3.044425      5.060224      2.362833
  H      -2.181794     -1.124309      4.685833
  H      -0.593864     -1.446165      3.970965
  H      -2.620095     -1.525345      2.397071
  H      -1.174943     -0.630025      1.846944
  H      -7.346739      3.543591      3.370631
  H      -7.485047      3.102766     -1.152651
  H      -5.947715      2.208868     -2.920067
  H      -3.783603      1.159448     -2.243035
  H      -3.187609      0.950421      0.132461
  H      -4.379606     -0.456203      6.033673
  H      -3.513536     -1.428543      7.243478
  H      -5.600935     -0.885462      8.231247
  H      -4.436582      0.229535      9.024562
  H      -7.743997      5.194049      7.905809
  H     -10.462856      4.720123      4.259775
  H     -10.936095      2.873319      2.637771
  H      -9.817058      0.668259      2.902123
  H      -8.238003      0.269516      4.762790
  N      -1.581638      2.995620      3.878345
  N      -1.141445      3.648934      3.074413
97
Coordinates from ORCA-job orca E -6705.994140098317
  N      -2.420928      3.463210      6.331927
  Mo     -2.260598      1.717691      5.424879
  N      -2.752925      0.506380      6.911004
  C      -1.748825      0.286093      7.949963
  C      -0.831802      1.496780      8.051180
  N      -0.396156      1.920334      6.688701
  C      -0.016846      3.357056      6.629513
  C      -1.272662      4.219895      6.794974
  C       0.701436      1.055618      6.173280
  C       0.473225      0.841471      4.675483
  N      -0.930246      0.562711      4.518690
  H      -1.150914      5.168209      6.242803
  H      -1.421854      4.490497      7.857715
  H       0.437583      3.523983      5.644641
  H       0.740638      3.593849      7.398812
  H       1.098480      0.011260      4.307549
  H       0.767569      1.746103      4.111025
  H       0.635409      0.085952      6.684285
  H       1.681397      1.505311      6.404155
  H      -2.208210      0.121495      8.942184
  H      -1.164675     -0.633558      7.730421
  H      -1.389522      2.332240      8.492258
  H       0.044983      1.292053      8.689705
  C      -3.658419      3.684595      7.057672
  C      -4.277949      5.067762      6.870057
  O      -5.027753      5.171226      5.638443
  C      -4.433501      5.776016      4.593555
  O      -3.270502      6.139361      4.556298
  C      -5.422822      6.014150      3.477927
  N      -6.620734      6.440251      3.854351
  C      -7.491527      6.762889      2.862266
  N      -7.286065      6.700473      1.561584
  C      -6.068319      6.229060      1.161723
  C      -5.801808      6.091630     -0.221841
  C      -4.592192      5.584098     -0.643323
  C      -3.603113      5.201408      0.293771
  C      -3.824661      5.340279      1.647221
  C      -5.058342      5.859490      2.110649
  C      -1.404018     -0.707503      4.005176
  C      -1.974812     -0.634088      2.573996
  O      -2.735291      0.538887      2.198119
  C      -3.750485      1.024575      2.952662
  O      -3.727182      0.858431      4.240580
  C      -4.784292      1.762939      2.301554
  N      -5.646678      2.382653      3.162186
  C      -6.714151      2.985417      2.637419
  N      -7.093973      3.040231      1.362266
  C      -6.220124      2.485475      0.463244
  C      -6.545796      2.571548     -0.910785
  C      -5.681604      2.091367     -1.877550
  C      -4.459021      1.512861     -1.492893
  C      -4.122521      1.395773     -0.150447
  C      -4.992276      1.856675      0.864790
  C      -3.873766     -0.417465      6.999587
  C      -4.906068     -0.064469      8.067956
  O      -5.659814      1.117865      7.696584
  C      -6.796332      0.900592      7.000796
  O      -7.209351     -0.202803      6.687758
  C      -7.510760      2.195887      6.695992
  N      -7.261499      3.211166      7.514671
  C      -7.944762      4.361764      7.293683
  N      -8.828622      4.598894      6.344902
  C      -9.069903      3.578813      5.472789
  C      -9.968390      3.801842      4.399658
  C     -10.214871      2.799032      3.487969
  C      -9.579740      1.541129      3.615807
  C      -8.703664      1.288960      4.650141
  C      -8.426181      2.300460      5.606574
  H      -3.490817      3.549115      8.148434
  H      -4.409292      2.935604      6.765209
  H      -3.521347      5.863130      6.902514
  H      -5.023852      5.226403      7.659939
  H      -8.469853      7.121796      3.196571
  H      -6.587517      6.372560     -0.923759
  H      -4.397630      5.455397     -1.709164
  H      -2.659686      4.782090     -0.058039
  H      -3.059575      5.050587      2.363391
  H      -2.165262     -1.125982      4.680253
  H      -0.572998     -1.436487      3.968548
  H      -2.596187     -1.526633      2.389744
  H      -1.154708     -0.622784      1.843893
  H      -7.367247      3.496165      3.351118
  H      -7.491115      3.050446     -1.171283
  H      -5.940734      2.171975     -2.934948
  H      -3.766304      1.147575     -2.253489
  H      -3.171550      0.947977      0.122948
  H      -4.380710     -0.461803      6.025375
  H      -3.510697     -1.440606      7.227374
  H      -5.600724     -0.901720      8.218508
  H      -4.431432      0.200849      9.022117
  H      -7.733839      5.178939      7.990594
  H     -10.430710      4.786258      4.318238
  H     -10.890998      2.976708      2.650551
  H      -9.773954      0.766190      2.872819
  H      -8.209390      0.324790      4.737081
  N      -1.587565      3.000067      3.880059
  N      -1.146928      3.658217      3.080394
97
Coordinates from ORCA-job orca E -6705.994204177888
  N      -2.406573      3.467166      6.332777
  Mo     -2.256588      1.719912      5.427166
  N      -2.752349      0.512462      6.915433
  C      -1.748070      0.290062      7.953832
  C      -0.825202      1.496572      8.051707
  N      -0.389084      1.915235      6.687949
  C      -0.002624      3.349880      6.625749
  C      -1.253651      4.219286      6.791774
  C       0.703217      1.043936      6.172317
  C       0.471856      0.829034      4.674981
  N      -0.933353      0.557588      4.519972
  H      -1.128377      5.166076      6.237274
  H      -1.399199      4.493137      7.854566
  H       0.451168      3.512601      5.640299
  H       0.756890      3.584061      7.393298
  H       1.092293     -0.004959      4.307303
  H       0.770471      1.731372      4.109027
  H       0.632843      0.075369      6.684942
  H       1.685830      1.488958      6.401208
  H      -2.207109      0.129295      8.946791
  H      -1.168166     -0.632454      7.735333
  H      -1.378346      2.335584      8.491866
  H       0.051367      1.288851      8.689469
  C      -3.640695      3.695678      7.061534
  C      -4.254906      5.080735      6.871716
  O      -5.008797      5.183008      5.642546
  C      -4.417578      5.784484      4.594303
  O      -3.255498      6.150652      4.553729
  C      -5.410439      6.019567      3.481220
  N      -6.609123      6.440841      3.860770
  C      -7.484501      6.758497      2.871064
  N      -7.282666      6.694198      1.569475
  C      -6.063952      6.228453      1.166641
  C      -5.801723      6.089135     -0.217399
  C      -4.591468      5.584929     -0.641925
  C      -3.597763      5.209237      0.293041
  C      -3.815290      5.350115      1.646913
  C      -5.049462      5.865204      2.113219
  C      -1.414582     -0.710307      4.007690
  C      -1.987411     -0.634815      2.577446
  O      -2.742694      0.541921      2.202367
  C      -3.754650      1.032020      2.958595
  O      -3.729324      0.866476      4.246806
  C      -4.785533      1.775939      2.309242
  N      -5.643400      2.399758      3.171477
  C      -6.707066      3.010161      2.648163
  N      -7.086683      3.069911      1.373133
  C      -6.216696      2.511380      0.472709
  C      -6.541490      2.603042     -0.901090
  C      -5.680238      2.119720     -1.868880
  C      -4.461346      1.532740     -1.485335
  C      -4.125838      1.410358     -0.143101
  C      -4.993035      1.873901      0.872861
  C      -3.875051     -0.409359      7.005283
  C      -4.909802     -0.051112      8.069659
  O      -5.666862      1.126210      7.689354
  C      -6.806222      0.899553      7.001148
  O      -7.219482     -0.208031      6.703082
  C      -7.521299      2.190429      6.679404
  N      -7.265027      3.219310      7.478633
  C      -7.948345      4.366909      7.242550
  N      -8.837612      4.589342      6.295263
  C      -9.086579      3.554600      5.442772
  C      -9.992648      3.760265      4.372800
  C     -10.249195      2.741309      3.482240
  C      -9.616204      1.484223      3.628226
  C      -8.731873      1.249215      4.659437
  C      -8.444538      2.277499      5.594987
  H      -3.470355      3.562496      8.152014
  H      -4.395499      2.949176      6.773336
  H      -3.494832      5.872983      6.898845
  H      -4.997103      5.245109      7.663721
  H      -8.464325      7.110470      3.207844
  H      -6.591059      6.364690     -0.917456
  H      -4.400306      5.453996     -1.708135
  H      -2.654006      4.792199     -0.061045
  H      -3.046945      5.064267      2.361427
  H      -2.176713     -1.124521      4.684106
  H      -0.587623     -1.443582      3.970157
  H      -2.613652     -1.524359      2.394844
  H      -1.168627     -0.628080      1.845916
  H      -7.356519      3.523887      3.363343
  H      -7.483529      3.088800     -1.160532
  H      -5.938714      2.204495     -2.926200
  H      -3.770681      1.164980     -2.246627
  H      -3.177762      0.956047      0.129537
  H      -4.379636     -0.457412      6.030065
  H      -3.513678     -1.431923      7.238291
  H      -5.602619     -0.888869      8.225415
  H      -4.436965      0.222109      9.022450
  H      -7.730683      5.195930      7.922984
  H     -10.453027      4.744034      4.276618
  H     -10.931241      2.905399      2.646777
  H      -9.817720      0.696401      2.901189
  H      -8.239189      0.285597      4.760059
  N      -1.581296      2.997436      3.879708
  N      -1.140078      3.652975      3.078219
97
Coordinates from ORCA-job orca E -6705.994204345123
  N      -2.406826      3.467427      6.333985
  Mo     -2.256598      1.720650      5.427399
  N      -2.751581      0.512130      6.914992
  C      -1.747261      0.289524      7.953336
  C      -0.824761      1.496272      8.051797
  N      -0.388910      1.915826      6.688233
  C      -0.002859      3.350650      6.626855
  C      -1.254130      4.219488      6.793655
  C       0.703583      1.045127      6.171932
  C       0.472101      0.831183      4.674478
  N      -0.933031      0.559421      4.519352
  H      -1.129031      5.166920      6.240127
  H      -1.399764      4.492352      7.856743
  H       0.450785      3.514166      5.641445
  H       0.756697      3.584595      7.394431
  H       1.092788     -0.002300      4.306063
  H       0.770275      1.734063      4.109160
  H       0.633575      0.076237      6.684000
  H       1.686110      1.490279      6.400985
  H      -2.206322      0.128164      8.946182
  H      -1.167081     -0.632724      7.734426
  H      -1.378083      2.334872      8.492508
  H       0.051947      1.288471      8.689336
  C      -3.641259      3.695546      7.062382
  C      -4.254796      5.080927      6.873156
  O      -5.008514      5.184098      5.643946
  C      -4.415087      5.782370      4.595155
  O      -3.250977      6.141930      4.553398
  C      -5.407825      6.023966      3.483311
  N      -6.602287      6.455896      3.864072
  C      -7.475940      6.781011      2.875193
  N      -7.275877      6.715132      1.573423
  C      -6.061703      6.238663      1.169369
  C      -5.801907      6.097277     -0.214942
  C      -4.596609      5.582253     -0.640582
  C      -3.605476      5.197639      0.293487
  C      -3.820458      5.340388      1.647533
  C      -5.049603      5.866324      2.114953
  C      -1.413960     -0.708839      4.007634
  C      -1.987500     -0.633656      2.577665
  O      -2.742324      0.543460      2.202724
  C      -3.754959      1.032786      2.958610
  O      -3.729438      0.867814      4.246910
  C      -4.786285      1.775780      2.308824
  N      -5.644988      2.399274      3.170502
  C      -6.708666      3.009087      2.646422
  N      -7.087653      3.068357      1.371137
  C      -6.216931      2.509973      0.471333
  C      -6.541474      2.600298     -0.902593
  C      -5.679614      2.116873     -1.869762
  C      -4.460380      1.531062     -1.485451
  C      -4.125231      1.409751     -0.143036
  C      -4.993035      1.873447      0.872317
  C      -3.874463     -0.409434      7.004973
  C      -4.909118     -0.050483      8.069140
  O      -5.665983      1.126635      7.687829
  C      -6.806101      0.899179      7.001262
  O      -7.220193     -0.208786      6.705651
  C      -7.520880      2.189667      6.677364
  N      -7.264275      3.220049      7.474533
  C      -7.947854      4.367119      7.236519
  N      -8.837662      4.587595      6.289315
  C      -9.087041      3.551137      5.439016
  C      -9.993689      3.754542      4.369121
  C     -10.250557      2.733721      3.480730
  C      -9.617585      1.476918      3.629104
  C      -8.732855      1.244042      4.660440
  C      -8.444931      2.274404      5.593521
  H      -3.471339      3.561839      8.152872
  H      -4.396148      2.949296      6.773503
  H      -3.494081      5.872551      6.900324
  H      -4.996782      5.245724      7.665273
  H      -8.452110      7.142025      3.213005
  H      -6.589367      6.379966     -0.914269
  H      -4.407579      5.449738     -1.706980
  H      -2.665765      4.772278     -0.061526
  H      -3.054022      5.047825      2.361380
  H      -2.175626     -1.123252      4.684432
  H      -0.586704     -1.441739      3.969905
  H      -2.614305     -1.522908      2.395599
  H      -1.169089     -0.627522      1.845736
  H      -7.358778      3.522821      3.361102
  H      -7.483925      3.084913     -1.162591
  H      -5.937953      2.200491     -2.927211
  H      -3.769361      1.162985     -2.246235
  H      -3.177160      0.955813      0.130338
  H      -4.378957     -0.457648      6.029712
  H      -3.513330     -1.431994      7.238395
  H      -5.602069     -0.888041      8.225378
  H      -4.436254      0.223355      9.021752
  H      -7.730450      5.197266      7.915736
  H     -10.454057      4.738121      4.271040
  H     -10.932827      2.896103      2.645085
  H      -9.819326      0.687609      2.903768
  H      -8.240086      0.280633      4.762886
  N      -1.581725      2.999289      3.880483
  N      -1.140222      3.655524      3.079755
97
Coordinates from ORCA-job orca E -6705.994208069192
  N      -2.405794      3.467958      6.335385
  Mo     -2.256586      1.721659      5.427627
  N      -2.751176      0.512199      6.914430
  C      -1.746909      0.288866      7.952691
  C      -0.824054      1.495315      8.051629
  N      -0.388346      1.915525      6.688273
  C      -0.001832      3.350181      6.627563
  C      -1.252772      4.219337      6.795124
  C       0.703590      1.044745      6.171141
  C       0.471803      0.832265      4.673545
  N      -0.933455      0.561227      4.518214
  H      -1.127390      5.166996      6.242086
  H      -1.398032      4.491743      7.858341
  H       0.451601      3.514054      5.642107
  H       0.758048      3.583522      7.395049
  H       1.092147     -0.001048      4.304208
  H       0.770132      1.735577      4.109037
  H       0.633156      0.075467      6.682430
  H       1.686397      1.489154      6.400453
  H      -2.206076      0.127297      8.945455
  H      -1.167040     -0.633485      7.733467
  H      -1.377036      2.333815      8.492967
  H       0.052703      1.286874      8.688910
  C      -3.639871      3.696126      7.064243
  C      -4.254275      5.080983      6.873900
  O      -5.008600      5.182100      5.644944
  C      -4.416852      5.781120      4.595710
  O      -3.253963      6.144638      4.553964
  C      -5.410194      6.018504      3.483514
  N      -6.606651      6.445155      3.863949
  C      -7.481527      6.766256      2.874875
  N      -7.280815      6.701351      1.573160
  C      -6.064399      6.230425      1.169417
  C      -5.803510      6.090745     -0.214819
  C      -4.595661      5.581518     -0.640264
  C      -3.603018      5.201272      0.293983
  C      -3.819104      5.342634      1.648051
  C      -5.050886      5.862575      2.115238
  C      -1.414754     -0.707468      4.007768
  C      -1.989588     -0.632947      2.578213
  O      -2.742965      0.545016      2.203137
  C      -3.755882      1.034525      2.958598
  O      -3.730307      0.870623      4.247101
  C      -4.787583      1.776223      2.308084
  N      -5.645902      2.401271      3.168996
  C      -6.709324      3.010864      2.644200
  N      -7.088112      3.069046      1.368840
  C      -6.217728      2.509053      0.469722
  C      -6.541668      2.598823     -0.904403
  C      -5.679943      2.113923     -1.870982
  C      -4.461384      1.527234     -1.485884
  C      -4.126656      1.406847     -0.143284
  C      -4.994353      1.872098      0.871468
  C      -3.874212     -0.409270      7.003945
  C      -4.909216     -0.050685      8.067893
  O      -5.665882      1.126661      7.686962
  C      -6.806106      0.900003      7.000382
  O      -7.220306     -0.207548      6.703528
  C      -7.521446      2.190869      6.679093
  N      -7.267590      3.218900      7.480204
  C      -7.952056      4.366003      7.244679
  N      -8.840101      4.588680      6.296313
  C      -9.086400      3.554851      5.441890
  C      -9.990873      3.760904      4.370657
  C     -10.244693      2.742788      3.478329
  C      -9.610771      1.486119      3.623951
  C      -8.728130      1.250701      4.656520
  C      -8.443290      2.278261      5.593557
  H      -3.469377      3.563448      8.154756
  H      -4.394558      2.949307      6.776390
  H      -3.494009      5.873072      6.899673
  H      -4.996003      5.246267      7.666154
  H      -8.459294      7.123203      3.212500
  H      -6.592097      6.369933     -0.914271
  H      -4.405783      5.450155     -1.706612
  H      -2.661222      4.780454     -0.060881
  H      -3.051507      5.053559      2.362086
  H      -2.175859     -1.121492      4.685485
  H      -0.587496     -1.440350      3.969862
  H      -2.617872     -1.521425      2.397470
  H      -1.171882     -0.628558      1.845471
  H      -7.358944      3.526127      3.358050
  H      -7.483414      3.084473     -1.165086
  H      -5.937748      2.197221     -2.928571
  H      -3.770411      1.158055     -2.246230
  H      -3.178901      0.952617      0.130747
  H      -4.378411     -0.457123      6.028509
  H      -3.513258     -1.431928      7.237135
  H      -5.602292     -0.888262      8.223430
  H      -4.436647      0.222607      9.020814
  H      -7.737046      5.194028      7.927067
  H     -10.452103      4.744316      4.274836
  H     -10.925279      2.907266      2.641751
  H      -9.810141      0.698963      2.895582
  H      -8.234699      0.287420      4.756937
  N      -1.581964      3.001726      3.881401
  N      -1.140037      3.658965      3.081745
97
Coordinates from ORCA-job orca E -6705.994211377053
  N      -2.404176      3.467594      6.336686
  Mo     -2.255796      1.721662      5.427971
  N      -2.750700      0.511362      6.913777
  C      -1.747085      0.287055      7.952483
  C      -0.823756      1.493062      8.052410
  N      -0.387542      1.913960      6.689497
  C      -0.000370      3.348443      6.629760
  C      -1.250961      4.218115      6.797266
  C       0.703959      1.042935      6.171969
  C       0.472629      0.832445      4.674035
  N      -0.932700      0.562270      4.517606
  H      -1.124752      5.166057      6.244847
  H      -1.396528      4.490043      7.860586
  H       0.453598      3.512703      5.644634
  H       0.759261      3.581059      7.397690
  H       1.092824     -0.000504      4.303642
  H       0.771332      1.736472      4.110927
  H       0.632585      0.073147      6.682179
  H       1.687032      1.486310      6.402199
  H      -2.206963      0.125381      8.944901
  H      -1.167597     -0.635518      7.733254
  H      -1.376484      2.331508      8.494168
  H       0.052737      1.283824      8.689809
  C      -3.638590      3.696593      7.064672
  C      -4.252937      5.081324      6.872792
  O      -5.007165      5.181152      5.643624
  C      -4.417168      5.782239      4.594537
  O      -3.255535      6.149721      4.552968
  C      -5.411027      6.015530      3.481879
  N      -6.609792      6.435877      3.862102
  C      -7.486152      6.752542      2.872921
  N      -7.285035      6.688341      1.571233
  C      -6.066106      6.223759      1.167678
  C      -5.804529      6.084858     -0.216529
  C      -4.593990      5.581940     -0.641790
  C      -3.599332      5.207322      0.292593
  C      -3.816237      5.347744      1.646615
  C      -5.050724      5.861400      2.113644
  C      -1.414348     -0.706460      4.007422
  C      -1.989563     -0.631345      2.577977
  O      -2.741211      0.547884      2.203355
  C      -3.755538      1.036087      2.957861
  O      -3.730027      0.873176      4.246455
  C      -4.788128      1.775952      2.306724
  N      -5.648669      2.398292      3.167350
  C      -6.712866      3.006128      2.642136
  N      -7.090401      3.064961      1.366442
  C      -6.217950      2.507736      0.467611
  C      -6.540535      2.598774     -0.906746
  C      -5.676979      2.116545     -1.873003
  C      -4.457959      1.531224     -1.487322
  C      -4.124455      1.409706     -0.144521
  C      -4.993901      1.872389      0.869928
  C      -3.874482     -0.409344      7.002700
  C      -4.909641     -0.050182      8.066293
  O      -5.665439      1.127602      7.684941
  C      -6.807637      0.901771      7.001395
  O      -7.224294     -0.205440      6.706716
  C      -7.521609      2.193349      6.679984
  N      -7.265278      3.221602      7.479950
  C      -7.948747      4.369352      7.244562
  N      -8.837895      4.592377      6.297346
  C      -9.086802      3.558184      5.444127
  C      -9.992883      3.764325      4.374274
  C     -10.249454      2.745684      3.483300
  C      -9.616644      1.488455      3.628830
  C      -8.732408      1.252976      4.660008
  C      -8.444892      2.281027      5.595719
  H      -3.468604      3.564864      8.155396
  H      -4.393235      2.949587      6.777193
  H      -3.492726      5.873504      6.897941
  H      -4.994863      5.247343      7.664716
  H      -8.466037      7.103677      3.210416
  H      -6.594584      6.359607     -0.916091
  H      -4.403393      5.451266     -1.708116
  H      -2.655312      4.791389     -0.062151
  H      -3.047204      5.062762      2.360735
  H      -2.175405     -1.120405      4.685268
  H      -0.587234     -1.439469      3.969368
  H      -2.619289     -1.518836      2.397442
  H      -1.172119     -0.628207      1.844946
  H      -7.364630      3.518841      3.355909
  H      -7.482780      3.083228     -1.167837
  H      -5.933771      2.200785     -2.930775
  H      -3.765599      1.164126     -2.247382
  H      -3.176201      0.956853      0.129899
  H      -4.378384     -0.456683      6.027063
  H      -3.514277     -1.432255      7.235878
  H      -5.603314     -0.887297      8.221600
  H      -4.437230      0.222822      9.019380
  H      -7.731538      5.197735      7.925911
  H     -10.453233      4.748128      4.278368
  H     -10.931347      2.910212      2.647783
  H      -9.818211      0.700908      2.901510
  H      -8.239897      0.289224      4.760440
  N      -1.580184      3.003211      3.882805
  N      -1.136714      3.661620      3.085006
97
Coordinates from ORCA-job orca E -6705.994214767714
  N      -2.400418      3.468421      6.340738
  Mo     -2.254145      1.723900      5.428870
  N      -2.749283      0.511143      6.912281
  C      -1.746538      0.284457      7.951369
  C      -0.822178      1.489515      8.053467
  N      -0.385399      1.912335      6.691433
  C       0.003160      3.346482      6.634127
  C      -1.246633      4.217017      6.802753
  C       0.705070      1.041096      6.172279
  C       0.473896      0.834802      4.673752
  N      -0.931636      0.566432      4.515876
  H      -1.119190      5.165884      6.252147
  H      -1.392155      4.487312      7.866519
  H       0.457633      3.511978      5.649442
  H       0.762780      3.577226      7.402640
  H       1.093530      0.002526      4.300951
  H       0.773213      1.740247      4.113323
  H       0.632283      0.070207      6.680218
  H       1.688718      1.482544      6.403852
  H      -2.207379      0.122011      8.943211
  H      -1.167841     -0.638407      7.731387
  H      -1.374238      2.327681      8.496594
  H       0.054007      1.278436      8.690699
  C      -3.634830      3.698027      7.068431
  C      -4.249142      5.082592      6.875165
  O      -5.004216      5.180392      5.646389
  C      -4.415863      5.781230      4.596280
  O      -3.254695      6.150033      4.553317
  C      -5.410971      6.012051      3.484160
  N      -6.610283      6.430088      3.865170
  C      -7.488000      6.744921      2.876604
  N      -7.287639      6.681111      1.574787
  C      -6.068080      6.218941      1.170403
  C      -5.807171      6.080677     -0.213994
  C      -4.595906      5.580240     -0.640120
  C      -3.599891      5.207472      0.293556
  C      -3.816158      5.347276      1.647758
  C      -5.051366      5.858434      2.115667
  C      -1.414305     -0.702435      4.006737
  C      -1.991040     -0.626768      2.577806
  O      -2.739017      0.554981      2.203796
  C      -3.755487      1.041660      2.956681
  O      -3.729932      0.881223      4.245603
  C      -4.789714      1.777539      2.303786
  N      -5.652879      2.398431      3.162816
  C      -6.717961      3.003156      2.635786
  N      -7.094077      3.060015      1.359580
  C      -6.219316      2.503925      0.462288
  C      -6.540655      2.592756     -0.912480
  C      -5.675074      2.111253     -1.877298
  C      -4.455300      1.528797     -1.489692
  C      -4.122937      1.409507     -0.146389
  C      -4.994303      1.871737      0.866634
  C      -3.874274     -0.408352      6.999748
  C      -4.910221     -0.048316      8.062223
  O      -5.664928      1.129712      7.679395
  C      -6.809585      0.904317      6.999921
  O      -7.229456     -0.202734      6.709237
  C      -7.522464      2.196364      6.677937
  N      -7.263803      3.225250      7.476284
  C      -7.946610      4.373408      7.240541
  N      -8.837108      4.596083      6.294539
  C      -9.088442      3.561085      5.442978
  C      -9.996253      3.766611      4.374481
  C     -10.255130      2.747080      3.485200
  C      -9.622815      1.489615      3.630936
  C      -8.736897      1.254740      4.660809
  C      -8.447254      2.283650      5.594916
  H      -3.464826      3.567277      8.159261
  H      -4.389568      2.950803      6.781708
  H      -3.488743      5.874645      6.898399
  H      -4.990474      5.250040      7.667347
  H      -8.468369      7.093988      3.214854
  H      -6.598222      6.353923     -0.913012
  H      -4.405747      5.450191     -1.706604
  H      -2.655263      4.793553     -0.061924
  H      -3.046047      5.063888      2.361360
  H      -2.174926     -1.115946      4.685390
  H      -0.587547     -1.435773      3.968206
  H      -2.623958     -1.512230      2.398504
  H      -1.174509     -0.626710      1.843772
  H      -7.372029      3.514749      3.348245
  H      -7.483726      3.074808     -1.175052
  H      -5.930925      2.193731     -2.935428
  H      -3.761463      1.162080     -2.248610
  H      -3.174120      0.958782      0.129582
  H      -4.377206     -0.454831      6.023536
  H      -3.515379     -1.431668      7.233052
  H      -5.604637     -0.884878      8.217065
  H      -4.438576      0.224696      9.015701
  H      -7.727339      5.202447      7.920385
  H     -10.456210      4.750557      4.278171
  H     -10.938451      2.911149      2.650768
  H      -9.826161      0.701387      2.904863
  H      -8.244887      0.290770      4.761550
  N      -1.577154      3.008863      3.886259
  N      -1.131062      3.669738      3.092022
97
Coordinates from ORCA-job orca E -6705.994219082819
  N      -2.394524      3.470241      6.348676
  Mo     -2.251500      1.728678      5.430685
  N      -2.746737      0.510772      6.909459
  C      -1.745247      0.279444      7.948784
  C      -0.819438      1.483029      8.055305
  N      -0.381933      1.910120      6.695000
  C       0.008656      3.343842      6.642895
  C      -1.240011      4.215452      6.813960
  C       0.707027      1.039106      6.172506
  C       0.475938      0.840392      4.672956
  N      -0.929879      0.574924      4.512661
  H      -1.110524      5.166323      6.267171
  H      -1.385747      4.482138      7.878653
  H       0.464023      3.512254      5.659120
  H       0.768165      3.570987      7.412593
  H       1.094736      0.009538      4.295670
  H       0.776118      1.748501      4.117416
  H       0.632359      0.066174      6.676287
  H       1.691504      1.477613      6.406283
  H      -2.207457      0.114738      8.939613
  H      -1.167677     -0.643581      7.726657
  H      -1.370559      2.320275      8.501337
  H       0.056343      1.268658      8.692019
  C      -3.629647      3.700828      7.074741
  C      -4.243548      5.085164      6.878437
  O      -4.998694      5.179461      5.649447
  C      -4.411190      5.778497      4.597865
  O      -3.250449      6.148515      4.553862
  C      -5.406913      6.006077      3.485505
  N      -6.606831      6.422487      3.866242
  C      -7.485183      6.735179      2.877520
  N      -7.284687      6.671058      1.575766
  C      -6.064410      6.210605      1.171602
  C      -5.803306      6.072070     -0.212768
  C      -4.591176      5.573558     -0.638684
  C      -3.594526      5.202980      0.295185
  C      -3.810971      5.342961      1.649330
  C      -5.047111      5.852107      2.117039
  C      -1.414315     -0.693448      4.003597
  C      -1.993354     -0.614937      2.575506
  O      -2.735614      0.571290      2.204233
  C      -3.756621      1.053019      2.954730
  O      -3.730026      0.896813      4.244124
  C      -4.794906      1.780964      2.299677
  N      -5.662513      2.398424      3.156704
  C      -6.729451      2.997857      2.627355
  N      -7.103500      3.052307      1.350415
  C      -6.225046      2.498816      0.455117
  C      -6.544613      2.585007     -0.920207
  C      -5.675686      2.105850     -1.883181
  C      -4.454334      1.528401     -1.493070
  C      -4.123519      1.411943     -0.149124
  C      -4.998081      1.872132      0.862071
  C      -3.873891     -0.406476      6.994324
  C      -4.910649     -0.045205      8.055497
  O      -5.663940      1.133121      7.670653
  C      -6.812631      0.908025      6.998080
  O      -7.237146     -0.198947      6.713830
  C      -7.524052      2.200468      6.674467
  N      -7.260956      3.231311      7.468726
  C      -7.943467      4.379603      7.232131
  N      -8.838180      4.600084      6.289667
  C      -9.094357      3.562735      5.442385
  C     -10.007168      3.765537      4.377656
  C     -10.270513      2.743581      3.492461
  C      -9.637759      1.486375      3.638544
  C      -8.747231      1.254071      4.665005
  C      -8.453173      2.285478      5.594973
  H      -3.460698      3.571605      8.165906
  H      -4.384332      2.953274      6.788439
  H      -3.482701      5.876856      6.899055
  H      -4.984624      5.255298      7.670297
  H      -8.466022      7.082952      3.215733
  H      -6.594837      6.343526     -0.911930
  H      -4.400770      5.443537     -1.705133
  H      -2.649120      4.790737     -0.060230
  H      -3.040275      5.061564      2.363085
  H      -2.174375     -1.107019      4.682921
  H      -0.588223     -1.427373      3.963506
  H      -2.631227     -1.496964      2.396869
  H      -1.178216     -0.618652      1.839971
  H      -7.386978      3.507363      3.338152
  H      -7.489358      3.062780     -1.184586
  H      -5.930205      2.186157     -2.941790
  H      -3.757991      1.163308     -2.250485
  H      -3.173440      0.965163      0.128913
  H      -4.375490     -0.450961      6.017280
  H      -3.517368     -1.430660      7.227297
  H      -5.606088     -0.880959      8.209912
  H      -4.439741      0.227866      9.009342
  H      -7.720193      5.210525      7.908342
  H     -10.467373      4.749288      4.280597
  H     -10.957795      2.905591      2.660876
  H      -9.844569      0.696230      2.915565
  H      -8.255100      0.290211      4.766225
  N      -1.571990      3.019719      3.893140
  N      -1.120918      3.684725      3.105267
97
Coordinates from ORCA-job orca E -6705.994221669875
  N      -2.390327      3.471513      6.352673
  Mo     -2.249232      1.731487      5.431704
  N      -2.745889      0.511416      6.908232
  C      -1.745283      0.277356      7.947783
  C      -0.818282      1.479825      8.056728
  N      -0.379748      1.908687      6.697357
  C       0.012507      3.342008      6.647820
  C      -1.235274      4.214686      6.819690
  C       0.708381      1.037325      6.173760
  C       0.477633      0.841651      4.673770
  N      -0.928383      0.578169      4.512240
  H      -1.104385      5.166387      6.274649
  H      -1.381243      4.479717      7.884769
  H       0.468665      3.511592      5.664628
  H       0.771809      3.567054      7.418323
  H       1.095675      0.010907      4.295014
  H       0.778969      1.750545      4.120141
  H       0.632464      0.063642      6.675910
  H       1.693296      1.474298      6.408597
  H      -2.208310      0.111547      8.938048
  H      -1.168534     -0.645916      7.724565
  H      -1.368792      2.316896      8.503864
  H       0.056986      1.263560      8.693512
  C      -3.625464      3.702393      7.078571
  C      -4.239009      5.086891      6.882060
  O      -4.995602      5.180483      5.653921
  C      -4.409424      5.778714      4.601131
  O      -3.248528      6.147985      4.555087
  C      -5.406588      6.005397      3.489836
  N      -6.605882      6.422458      3.871753
  C      -7.485319      6.734990      2.883930
  N      -7.286416      6.670083      1.581991
  C      -6.066853      6.208849      1.176605
  C      -5.807642      6.069180     -0.208011
  C      -4.596348      5.569715     -0.635168
  C      -3.598603      5.199480      0.297663
  C      -3.813127      5.340610      1.651997
  C      -5.048516      5.850449      2.120998
  C      -1.414236     -0.689243      4.002118
  C      -1.992921     -0.608459      2.573976
  O      -2.732361      0.579924      2.204058
  C      -3.755818      1.059369      2.953036
  O      -3.729039      0.906015      4.242752
  C      -4.796118      1.782709      2.296250
  N      -5.665873      2.399464      3.151608
  C      -6.733528      2.996025      2.620432
  N      -7.106638      3.047810      1.343113
  C      -6.226556      2.494287      0.449421
  C      -6.545377      2.577416     -0.926266
  C      -5.675057      2.097871     -1.887791
  C      -4.453058      1.523088     -1.495801
  C      -4.122875      1.409793     -0.151423
  C      -4.998745      1.870607      0.858348
  C      -3.874213     -0.404617      6.991182
  C      -4.911540     -0.043137      8.051736
  O      -5.664225      1.135383      7.666252
  C      -6.813706      0.910459      6.994981
  O      -7.239674     -0.196521      6.712911
  C      -7.524442      2.203028      6.670390
  N      -7.258634      3.235133      7.462068
  C      -7.940303      4.383761      7.224521
  N      -8.837058      4.603178      6.283773
  C      -9.096094      3.564447      5.439056
  C     -10.011121      3.766062      4.376009
  C     -10.276893      2.742897      3.492966
  C      -9.644375      1.485627      3.639532
  C      -8.751890      1.254404      4.664537
  C      -8.455511      2.286997      5.592450
  H      -3.456474      3.573119      8.169697
  H      -4.380384      2.954992      6.792391
  H      -3.477791      5.878263      6.901178
  H      -4.979085      5.257996      7.674636
  H      -8.465653      7.083178      3.223157
  H      -6.600003      6.340342     -0.906339
  H      -4.407493      5.438661     -1.701770
  H      -2.653830      4.786635     -0.058728
  H      -3.041498      5.059570      2.364909
  H      -2.174992     -1.102470      4.680911
  H      -0.589057     -1.424156      3.961706
  H      -2.632746     -1.488906      2.394500
  H      -1.177691     -0.613312      1.838555
  H      -7.392582      3.505346      3.329930
  H      -7.490769      3.053134     -1.192057
  H      -5.928986      2.175818     -2.946711
  H      -3.755626      1.157633     -2.252064
  H      -3.172227      0.965157      0.128090
  H      -4.374998     -0.447621      6.013637
  H      -3.519038     -1.429398      7.223532
  H      -5.607395     -0.878616      8.205683
  H      -4.441092      0.229741      9.005866
  H      -7.714239      5.215958      7.898200
  H     -10.471021      4.749890      4.278349
  H     -10.965971      2.904002      2.662703
  H      -9.852989      0.694517      2.918141
  H      -8.260025      0.290467      4.766130
  N      -1.566924      3.024531      3.897043
  N      -1.112641      3.690776      3.112062
97
Coordinates from ORCA-job orca E -6705.994227955378
  N      -2.381817      3.475566      6.364253
  Mo     -2.244255      1.740401      5.434554
  N      -2.744346      0.513336      6.904425
  C      -1.745484      0.271508      7.943764
  C      -0.816189      1.471526      8.060199
  N      -0.375321      1.906700      6.703663
  C       0.020134      3.339383      6.662446
  C      -1.226063      4.213828      6.836986
  C       0.711442      1.035733      6.176473
  C       0.481441      0.847991      4.675334
  N      -0.924953      0.588906      4.510893
  H      -1.091981      5.168211      6.297336
  H      -1.373268      4.473464      7.903230
  H       0.478419      3.513394      5.681047
  H       0.778575      3.558702      7.435407
  H       1.097878      0.017836      4.292676
  H       0.785426      1.759061      4.126706
  H       0.633494      0.059889      6.674107
  H       1.697068      1.469726      6.413876
  H      -2.210002      0.101146      8.932564
  H      -1.170270     -0.651680      7.716227
  H      -1.365673      2.307285      8.511085
  H       0.057920      1.250276      8.696866
  C      -3.618362      3.706557      7.087704
  C      -4.231803      5.090757      6.888541
  O      -4.988574      5.180902      5.660271
  C      -4.402705      5.776228      4.605599
  O      -3.242176      6.146458      4.558717
  C      -5.399924      5.998325      3.493334
  N      -6.599957      6.414623      3.873545
  C      -7.479205      6.724044      2.884524
  N      -7.279398      6.656588      1.582885
  C      -6.059118      6.195776      1.179219
  C      -5.799169      6.052919     -0.204975
  C      -4.587128      5.553860     -0.630427
  C      -3.589241      5.187500      0.303790
  C      -3.804392      5.331780      1.657678
  C      -5.040817      5.840755      2.124995
  C      -1.414175     -0.674327      3.993772
  C      -1.990490     -0.583656      2.565187
  O      -2.725226      0.609778      2.202202
  C      -3.755724      1.079443      2.948650
  O      -3.726909      0.932093      4.238874
  C      -4.803261      1.789963      2.289747
  N      -5.677865      2.402859      3.142956
  C      -6.748736      2.991717      2.609606
  N      -7.121506      3.037953      1.331990
  C      -6.238238      2.486136      0.440365
  C      -6.557675      2.562437     -0.935596
  C      -5.685035      2.083737     -1.895428
  C      -4.460207      1.516453     -1.501355
  C      -4.129214      1.410168     -0.156606
  C      -5.007020      1.870825      0.851538
  C      -3.875185     -0.400096      6.981738
  C      -4.912977     -0.040398      8.042519
  O      -5.665264      1.138872      7.658476
  C      -6.815734      0.914620      6.988620
  O      -7.242828     -0.192286      6.707814
  C      -7.525959      2.207340      6.663644
  N      -7.253819      3.241862      7.449914
  C      -7.934920      4.390831      7.212304
  N      -8.838472      4.607670      6.277514
  C      -9.104435      3.566295      5.438250
  C     -10.026976      3.765160      4.381190
  C     -10.298634      2.739931      3.502393
  C      -9.664702      1.483197      3.647411
  C      -8.765545      1.254426      4.667124
  C      -8.463326      2.289045      5.590898
  H      -3.451199      3.577636      8.179090
  H      -4.372808      2.958875      6.800627
  H      -3.470503      5.882097      6.905472
  H      -4.971690      5.263964      7.680837
  H      -8.460122      7.071843      3.222395
  H      -6.591658      6.321041     -0.904316
  H      -4.397737      5.420179     -1.696623
  H      -2.643631      4.775393     -0.051235
  H      -3.032375      5.054192      2.371521
  H      -2.177432     -1.088451      4.669286
  H      -0.591460     -1.411845      3.951180
  H      -2.633095     -1.460868      2.379757
  H      -1.174177     -0.586976      1.830965
  H      -7.410946      3.499103      3.317609
  H      -7.505730      3.032051     -1.202805
  H      -5.939423      2.156393     -2.954606
  H      -3.761067      1.151354     -2.256244
  H      -3.176273      0.971531      0.124548
  H      -4.374812     -0.437596      6.003336
  H      -3.522950     -1.426768      7.210147
  H      -5.609171     -0.875877      8.194771
  H      -4.442671      0.230672      8.997228
  H      -7.702093      5.225582      7.880462
  H     -10.487619      4.748698      4.284210
  H     -10.993650      2.898994      2.676703
  H      -9.877726      0.690421      2.929176
  H      -8.272913      0.290796      4.767514
  N      -1.554757      3.039072      3.908551
  N      -1.092180      3.708239      3.130890
97
Coordinates from ORCA-job orca E -6705.994239980688
  N      -2.362640      3.484953      6.389658
  Mo     -2.232609      1.760890      5.440806
  N      -2.742349      0.519176      6.896085
  C      -1.747280      0.259645      7.934458
  C      -0.812418      1.453622      8.067680
  N      -0.365665      1.902521      6.717639
  C       0.037167      3.333508      6.695071
  C      -1.205414      4.212092      6.875229
  C       0.718267      1.032252      6.183127
  C       0.489973      0.859922      4.679758
  N      -0.917359      0.611169      4.509749
  H      -1.064008      5.172122      6.347433
  H      -1.355702      4.459807      7.943837
  H       0.500484      3.517266      5.717894
  H       0.793441      3.539865      7.473623
  H       1.102177      0.029785      4.290250
  H       0.800967      1.774354      4.140531
  H       0.636174      0.052238      6.671819
  H       1.705312      1.460199      6.425532
  H      -2.214765      0.078986      8.920052
  H      -1.175725     -0.663354      7.696904
  H      -1.359418      2.286671      8.526641
  H       0.058753      1.220910      8.704288
  C      -3.602183      3.715615      7.108097
  C      -4.215704      5.099159      6.903860
  O      -4.973050      5.182510      5.675525
  C      -4.388474      5.773144      4.617301
  O      -3.229214      6.146883      4.568909
  C      -5.385644      5.983304      3.502510
  N      -6.588070      6.396225      3.878348
  C      -7.467233      6.696195      2.886278
  N      -7.265195      6.621792      1.585417
  C      -6.042524      6.163470      1.186232
  C      -5.780964      6.011321     -0.196733
  C      -4.566534      5.514385     -0.617697
  C      -3.567370      5.160548      0.320014
  C      -3.783990      5.313889      1.672671
  C      -5.023684      5.819219      2.135552
  C      -1.415104     -0.640118      3.972633
  C      -1.981981     -0.523158      2.542262
  O      -2.709003      0.680521      2.197788
  C      -3.755785      1.125369      2.938850
  O      -3.721251      0.992803      4.230098
  C      -4.820911      1.804349      2.275722
  N      -5.706098      2.408404      3.124299
  C      -6.784214      2.979787      2.586442
  N      -7.155847      3.014617      1.308232
  C      -6.265981      2.466129      0.421082
  C      -6.585875      2.529162     -0.955524
  C      -5.708465      2.051943     -1.911707
  C      -4.478474      1.499192     -1.513118
  C      -4.146148      1.407598     -0.167646
  C      -5.027845      1.868478      0.836983
  C      -3.878507     -0.388516      6.960280
  C      -4.916635     -0.034118      8.022793
  O      -5.668629      1.147007      7.643913
  C      -6.818459      0.924340      6.972101
  O      -7.245072     -0.182474      6.689949
  C      -7.528260      2.217249      6.647266
  N      -7.242568      3.256683      7.422027
  C      -7.922137      4.406534      7.184778
  N      -8.840276      4.618449      6.263158
  C      -9.121266      3.571799      5.435563
  C     -10.059873      3.765594      4.391722
  C     -10.344852      2.736379      3.521990
  C      -9.708604      1.480403      3.663320
  C      -8.795068      1.256125      4.671206
  C      -8.479404      2.294642      5.586100
  H      -3.438721      3.586922      8.199906
  H      -4.355497      2.967275      6.818871
  H      -3.454557      5.890719      6.916645
  H      -4.955215      5.276069      7.695693
  H      -8.450056      7.041978      3.220530
  H      -6.574404      6.269842     -0.898570
  H      -4.376152      5.372607     -1.682689
  H      -2.619208      4.751154     -0.031324
  H      -3.010545      5.046515      2.388893
  H      -2.186411     -1.056025      4.638023
  H      -0.599364     -1.385060      3.925353
  H      -2.627614     -1.394148      2.338424
  H      -1.161131     -0.517799      1.813094
  H      -7.452479      3.483743      3.291198
  H      -7.538687      2.987271     -1.225867
  H      -5.963267      2.114208     -2.971425
  H      -3.775803      1.134603     -2.265053
  H      -3.188479      0.981704      0.116947
  H      -4.376261     -0.412242      5.980421
  H      -3.532752     -1.419719      7.177918
  H      -5.613087     -0.870016      8.171207
  H      -4.445926      0.232246      8.978601
  H      -7.674940      5.246337      7.841237
  H     -10.521593      4.748800      4.296752
  H     -11.052531      2.891683      2.706430
  H      -9.931624      0.684344      2.951828
  H      -8.301326      0.292865      4.768532
  N      -1.525374      3.070114      3.934746
  N      -1.043654      3.743632      3.172442
97
Coordinates from ORCA-job orca E -6705.994251844448
  N      -2.344005      3.495583      6.416158
  Mo     -2.220842      1.783833      5.446728
  N      -2.742150      0.527173      6.886370
  C      -1.750612      0.248546      7.922787
  C      -0.809703      1.435613      8.074105
  N      -0.356564      1.899406      6.731269
  C       0.053536      3.328474      6.728960
  C      -1.185516      4.211064      6.915389
  C       0.724754      1.030326      6.188997
  C       0.498000      0.872424      4.683560
  N      -0.910409      0.634724      4.508967
  H      -1.036657      5.176935      6.400262
  H      -1.339273      4.445907      7.986345
  H       0.522066      3.522909      5.756422
  H       0.807400      3.521028      7.513276
  H       1.105151      0.041229      4.288316
  H       0.817085      1.789070      4.152605
  H       0.639149      0.046277      6.668862
  H       1.713050      1.452675      6.435932
  H      -2.220579      0.056410      8.905060
  H      -1.183023     -0.673949      7.673723
  H      -1.353789      2.265633      8.542057
  H       0.058226      1.190143      8.710354
  C      -3.586988      3.724953      7.129241
  C      -4.201615      5.107274      6.919560
  O      -4.956974      5.183444      5.689591
  C      -4.372549      5.771546      4.629642
  O      -3.215876      6.153162      4.583273
  C      -5.367209      5.966657      3.509749
  N      -6.574085      6.373228      3.877817
  C      -7.451538      6.659791      2.880256
  N      -7.244231      6.575983      1.580774
  C      -6.017003      6.122862      1.189703
  C      -5.750342      5.958991     -0.190983
  C      -4.530864      5.467543     -0.603707
  C      -3.531207      5.132294      0.340321
  C      -3.752904      5.296965      1.690827
  C      -4.998665      5.795036      2.145450
  C      -1.417771     -0.600901      3.945797
  C      -1.970439     -0.451478      2.513305
  O      -2.693447      0.761254      2.192372
  C      -3.756780      1.177037      2.928962
  O      -3.715122      1.059956      4.220988
  C      -4.841551      1.820774      2.263237
  N      -5.737247      2.413965      3.108402
  C      -6.824093      2.965835      2.567592
  N      -7.196226      2.988652      1.289418
  C      -6.300110      2.445020      0.405562
  C      -6.622453      2.493794     -0.971152
  C      -5.741237      2.018703     -1.924832
  C      -4.505191      1.481667     -1.523413
  C      -4.169589      1.405804     -0.177856
  C      -5.053864      1.866940      0.824400
  C      -3.883149     -0.375065      6.936214
  C      -4.920601     -0.028859      8.002490
  O      -5.673783      1.154160      7.632153
  C      -6.820725      0.932982      6.954328
  O      -7.243028     -0.173811      6.665491
  C      -7.531606      2.225764      6.631697
  N      -7.232799      3.269370      7.395691
  C      -7.911117      4.420062      7.160195
  N      -8.843289      4.628196      6.251812
  C      -9.139154      3.577080      5.435309
  C     -10.093802      3.766937      4.405253
  C     -10.393036      2.734348      3.544488
  C      -9.755238      1.478690      3.681410
  C      -8.826913      1.257968      4.676534
  C      -8.496798      2.299702      5.582703
  H      -3.427700      3.596511      8.221540
  H      -4.338420      2.975402      6.837332
  H      -3.441603      5.899959      6.930225
  H      -4.942607      5.286436      7.709539
  H      -8.437970      7.001421      3.207918
  H      -6.544050      6.203602     -0.897457
  H      -4.336631      5.315818     -1.666659
  H      -2.578210      4.728470     -0.004286
  H      -2.978748      5.044500      2.411619
  H      -2.199792     -1.018658      4.597537
  H      -0.610835     -1.355087      3.893167
  H      -2.615064     -1.317063      2.284169
  H      -1.142654     -0.430365      1.792238
  H      -7.499007      3.463871      3.270336
  H      -7.580779      2.939124     -1.243424
  H      -5.998072      2.069793     -2.984667
  H      -3.800053      1.117584     -2.273303
  H      -3.206556      0.993618      0.108731
  H      -4.380154     -0.382317      5.955642
  H      -3.543466     -1.411201      7.139574
  H      -5.616262     -0.866123      8.146587
  H      -4.448481      0.231522      8.959209
  H      -7.650073      5.264169      7.805612
  H     -10.556090      4.750145      4.313187
  H     -11.113386      2.886691      2.739536
  H      -9.989183      0.679716      2.976730
  H      -8.332595      0.294739      4.770045
  N      -1.493944      3.103373      3.962753
  N      -0.992416      3.779697      3.215676
97
Coordinates from ORCA-job orca E -6705.994281611795
  N      -2.325371      3.506347      6.439402
  Mo     -2.210198      1.805824      5.451251
  N      -2.745075      0.538591      6.878004
  C      -1.756105      0.241735      7.911447
  C      -0.807176      1.420354      8.077976
  N      -0.347996      1.896075      6.741353
  C       0.070389      3.322562      6.756364
  C      -1.164346      4.210463      6.948679
  C       0.729658      1.026345      6.192267
  C       0.502924      0.878061      4.685523
  N      -0.907116      0.652723      4.509551
  H      -1.008306      5.180516      6.443528
  H      -1.319901      4.435130      8.021437
  H       0.543394      3.525382      5.787805
  H       0.822560      3.502112      7.545299
  H       1.102999      0.042889      4.287673
  H       0.831602      1.793873      4.158648
  H       0.640563      0.039602      6.665848
  H       1.719640      1.443226      6.441459
  H      -2.227386      0.040333      8.891288
  H      -1.194042     -0.681227      7.651469
  H      -1.346316      2.248914      8.554303
  H       0.057508      1.161350      8.713265
  C      -3.569813      3.734860      7.150628
  C      -4.185510      5.116160      6.937244
  O      -4.938083      5.186917      5.705415
  C      -4.354844      5.776679      4.645514
  O      -3.202041      6.169899      4.602492
  C      -5.346856      5.954737      3.520422
  N      -6.559464      6.350907      3.880948
  C      -7.436609      6.619283      2.878204
  N      -7.224650      6.523903      1.580122
  C      -5.991513      6.079997      1.197166
  C      -5.720516      5.901331     -0.180769
  C      -4.494261      5.419789     -0.585127
  C      -3.491492      5.111329      0.364724
  C      -3.717978      5.289783      1.712760
  C      -4.971703      5.775493      2.159090
  C      -1.426188     -0.563673      3.916614
  C      -1.958846     -0.378253      2.481988
  O      -2.682813      0.840542      2.187254
  C      -3.760712      1.227288      2.920798
  O      -3.711294      1.128327      4.213721
  C      -4.865084      1.833596      2.252700
  N      -5.773094      2.413287      3.093985
  C      -6.868816      2.943759      2.549303
  N      -7.239037      2.956274      1.270683
  C      -6.334227      2.420918      0.390667
  C      -6.655459      2.458864     -0.986729
  C      -5.767491      1.989828     -1.937117
  C      -4.525757      1.469230     -1.531459
  C      -4.190130      1.406293     -0.185350
  C      -5.080094      1.863636      0.813662
  C      -3.890263     -0.358527      6.915021
  C      -4.925643     -0.020741      7.986469
  O      -5.681084      1.163480      7.625110
  C      -6.822374      0.942381      6.936802
  O      -7.236579     -0.165019      6.638688
  C      -7.535524      2.234072      6.615291
  N      -7.224335      3.282748      7.367190
  C      -7.900728      4.434083      7.131350
  N      -8.845066      4.638039      6.234450
  C      -9.155627      3.581358      5.430872
  C     -10.124925      3.766517      4.413494
  C     -10.439939      2.728920      3.564637
  C      -9.803135      1.472708      3.701036
  C      -8.860595      1.256526      4.683812
  C      -8.514379      2.303209      5.578314
  H      -3.411778      3.606917      8.243028
  H      -4.320325      2.984331      6.858143
  H      -3.426858      5.910159      6.947523
  H      -4.928505      5.295985      7.725288
  H      -8.427437      6.954325      3.199195
  H      -6.516213      6.126235     -0.891494
  H      -4.296685      5.255416     -1.645604
  H      -2.532273      4.716612      0.027064
  H      -2.941582      5.057796      2.437907
  H      -2.221977     -0.980854      4.551950
  H      -0.630847     -1.329930      3.859321
  H      -2.596908     -1.240015      2.221363
  H      -1.121284     -0.334295      1.773211
  H      -7.552024      3.434089      3.249580
  H      -7.618825      2.891143     -1.262263
  H      -6.023837      2.032260     -2.997478
  H      -3.815912      1.108807     -2.278687
  H      -3.221673      1.009097      0.104062
  H      -4.388264     -0.348808      5.934910
  H      -3.555967     -1.399357      7.102696
  H      -5.619687     -0.859780      8.127808
  H      -4.451130      0.234584      8.943315
  H      -7.627188      5.282940      7.765106
  H     -10.586068      4.750319      4.321834
  H     -11.172029      2.877578      2.769676
  H     -10.049518      0.669331      3.005611
  H      -8.367376      0.292740      4.776174
  N      -1.463288      3.132638      3.987656
  N      -0.943590      3.808868      3.252853
97
Coordinates from ORCA-job orca E -6705.994364894581
  N      -2.301837      3.520973      6.466506
  Mo     -2.197194      1.833861      5.455297
  N      -2.751969      0.556538      6.866810
  C      -1.766016      0.237009      7.896007
  C      -0.805009      1.403038      8.080334
  N      -0.337744      1.891836      6.751207
  C       0.092175      3.314321      6.786194
  C      -1.136338      4.210264      6.986083
  C       0.734068      1.019431      6.194331
  C       0.506840      0.879980      4.686317
  N      -0.905810      0.672478      4.510574
  H      -0.970791      5.184399      6.491812
  H      -1.292974      4.423841      8.060742
  H       0.569996      3.526059      5.821962
  H       0.843088      3.477722      7.579832
  H       1.095628      0.036845      4.288095
  H       0.849990      1.791821      4.161355
  H       0.639675      0.030121      6.661355
  H       1.726662      1.428606      6.445370
  H      -2.238493      0.025505      8.873237
  H      -1.212473     -0.687351      7.622603
  H      -1.335538      2.230966      8.567449
  H       0.055089      1.125058      8.713848
  C      -3.546557      3.748528      7.178354
  C      -4.163692      5.128506      6.961195
  O      -4.910450      5.193422      5.725679
  C      -4.328843      5.788795      4.667802
  O      -3.182388      6.200320      4.630824
  C      -5.316865      5.944445      3.535974
  N      -6.536220      6.328604      3.886979
  C      -7.413562      6.570146      2.877918
  N      -7.197474      6.452743      1.582011
  C      -5.957275      6.019347      1.209736
  C      -5.682534      5.814106     -0.163548
  C      -4.447519      5.345460     -0.556615
  C      -3.438858      5.079777      0.399877
  C      -3.670395      5.281989      1.743807
  C      -4.934367      5.751209      2.179072
  C      -1.441318     -0.514394      3.874374
  C      -1.941158     -0.277339      2.438086
  O      -2.672752      0.945276      2.180947
  C      -3.766837      1.293584      2.912567
  O      -3.707479      1.218343      4.206559
  C      -4.896204      1.849597      2.242717
  N      -5.820505      2.409288      3.079607
  C      -6.928837      2.908801      2.530470
  N      -7.296450      2.908475      1.251481
  C      -6.379009      2.388083      0.375767
  C      -6.697305      2.415422     -1.002746
  C      -5.799066      1.958866     -1.949426
  C      -4.549607      1.460875     -1.538692
  C      -4.215206      1.411998     -0.191988
  C      -5.114109      1.859874      0.803485
  C      -3.901814     -0.334459      6.888439
  C      -4.933335     -0.008462      7.967916
  O      -5.693183      1.176472      7.619112
  C      -6.825448      0.954086      6.914861
  O      -7.225279     -0.154464      6.601982
  C      -7.543236      2.243412      6.594821
  N      -7.219482      3.298125      7.332666
  C      -7.893909      4.449638      7.095574
  N      -8.849418      4.649077      6.209181
  C      -9.175836      3.585555      5.421260
  C     -10.160216      3.765126      4.417058
  C     -10.495116      2.720408      3.584790
  C      -9.862621      1.462485      3.724930
  C      -8.904396      1.252102      4.693866
  C      -8.537436      2.305999      5.571638
  H      -3.387801      3.622110      8.270751
  H      -4.296450      2.996698      6.886989
  H      -3.407104      5.924476      6.973178
  H      -4.910758      5.307583      7.745769
  H      -8.409179      6.899218      3.190141
  H      -6.482123      6.007993     -0.878964
  H      -4.247273      5.158330     -1.612757
  H      -2.471596      4.697149      0.071571
  H      -2.890520      5.081307      2.474299
  H      -2.257894     -0.928508      4.484957
  H      -0.663915     -1.298726      3.810779
  H      -2.563496     -1.134764      2.128427
  H      -1.087872     -0.195068      1.751564
  H      -7.624154      3.386569      3.227749
  H      -7.666900      2.830480     -1.282646
  H      -6.053820      1.992776     -3.010564
  H      -3.832628      1.108764     -2.282938
  H      -3.239307      1.035964      0.100497
  H      -4.402555     -0.302170      5.910129
  H      -3.573609     -1.380899      7.054289
  H      -5.624140     -0.850550      8.106780
  H      -4.454860      0.241092      8.924234
  H      -7.608674      5.303748      7.716808
  H     -10.617818      4.750474      4.323399
  H     -11.239365      2.864381      2.800280
  H     -10.125390      0.652565      3.043001
  H      -8.414425      0.286873      4.787696
  N      -1.423348      3.168542      4.017168
  N      -0.882202      3.842077      3.295403
97
Coordinates from ORCA-job orca E -6705.994450930662
  N      -2.280910      3.534849      6.488599
  Mo     -2.186092      1.859245      5.457308
  N      -2.760936      0.575670      6.856262
  C      -1.777377      0.236003      7.881006
  C      -0.804040      1.389149      8.080003
  N      -0.329310      1.888038      6.757240
  C       0.111815      3.306348      6.808646
  C      -1.110449      4.210548      7.015493
  C       0.736279      1.011815      6.193860
  C       0.507790      0.877288      4.684976
  N      -0.907585      0.687413      4.511391
  H      -0.936097      5.187381      6.529560
  H      -1.267098      4.415562      8.091583
  H       0.593295      3.524802      5.847731
  H       0.862268      3.455439      7.605606
  H       1.084418      0.024661      4.288852
  H       0.865612      1.783022      4.158833
  H       0.636730      0.020947      6.656335
  H       1.731566      1.413697      6.445399
  H      -2.250335      0.016583      8.856364
  H      -1.232750     -0.690167      7.595642
  H      -1.324970      2.217388      8.576959
  H       0.051533      1.092782      8.711346
  C      -3.524701      3.761500      7.203302
  C      -4.143276      5.140282      6.983700
  O      -4.883109      5.200957      5.743938
  C      -4.303202      5.804177      4.689413
  O      -3.163803      6.234985      4.659304
  C      -5.286911      5.938830      3.551311
  N      -6.512132      6.312637      3.893557
  C      -7.389826      6.526814      2.879027
  N      -7.170821      6.384058      1.585778
  C      -5.924421      5.959594      1.223675
  C      -5.647094      5.724357     -0.143991
  C      -4.404013      5.267801     -0.526222
  C      -3.389103      5.047789      0.435200
  C      -3.624846      5.276360      1.774290
  C      -4.898193      5.729783      2.199127
  C      -1.459240     -0.467807      3.832231
  C      -1.923297     -0.179569      2.396272
  O      -2.666609      1.042962      2.175750
  C      -3.773399      1.355078      2.907039
  O      -3.704571      1.301796      4.201718
  C      -4.924968      1.863357      2.236932
  N      -5.864086      2.402675      3.070477
  C      -6.984277      2.871899      2.517869
  N      -7.349316      2.860890      1.238696
  C      -6.419756      2.357308      0.366226
  C      -6.734308      2.378152     -1.013486
  C      -5.825970      1.936383     -1.957357
  C      -4.569558      1.459313     -1.542447
  C      -4.237203      1.420749     -0.195284
  C      -5.145050      1.856702      0.797602
  C      -3.914430     -0.310119      6.864889
  C      -4.941257      0.004214      7.952972
  O      -5.706490      1.189031      7.616710
  C      -6.828507      0.964532      6.895176
  O      -7.211560     -0.145190      6.566242
  C      -7.551923      2.250857      6.576392
  N      -7.219142      3.310955      7.302228
  C      -7.892127      4.462086      7.063139
  N      -8.854757      4.657695      6.183187
  C      -9.193456      3.587957      5.409145
  C     -10.188989      3.762479      4.414654
  C     -10.541691      2.710698      3.598775
  C      -9.915150      1.450672      3.745899
  C      -8.944423      1.245761      4.703689
  C      -8.558563      2.306921      5.564616
  H      -3.363521      3.636889      8.295551
  H      -4.274436      3.008486      6.914211
  H      -3.388893      5.938323      6.999050
  H      -4.895134      5.317255      7.764432
  H      -8.389365      6.851967      3.182820
  H      -6.450857      5.885421     -0.862802
  H      -4.202082      5.054889     -1.577038
  H      -2.414471      4.676657      0.115808
  H      -2.841657      5.108275      2.509162
  H      -2.297035     -0.876223      4.417444
  H      -0.701331     -1.270878      3.762091
  H      -2.525256     -1.032088      2.035723
  H      -1.053726     -0.056556      1.736477
  H      -7.691290      3.336159      3.212789
  H      -7.709100      2.777812     -1.297326
  H      -6.078601      1.964979     -3.019277
  H      -3.845593      1.117363     -2.284444
  H      -3.254495      1.064929      0.099446
  H      -4.418998     -0.256665      5.889411
  H      -3.591117     -1.361215      7.009390
  H      -5.628069     -0.841331      8.090540
  H      -4.458253      0.249097      8.908137
  H      -7.599287      5.320598      7.674524
  H     -10.641953      4.749703      4.317089
  H     -11.294998      2.850229      2.822050
  H     -10.193083      0.634106      3.077720
  H      -8.458641      0.278797      4.801228
  N      -1.386778      3.199234      4.041716
  N      -0.827527      3.868023      3.329398
97
Coordinates from ORCA-job orca E -6705.994132231946
  N      -2.251315      3.545377      6.528600
  Mo     -2.159456      1.898525      5.460199
  N      -2.755701      0.584063      6.825371
  C      -1.787201      0.210824      7.851474
  C      -0.810613      1.353988      8.089297
  N      -0.317919      1.881187      6.784417
  C       0.132494      3.295102      6.875599
  C      -1.085425      4.202121      7.086025
  C       0.750194      1.012950      6.210265
  C       0.535754      0.919059      4.694932
  N      -0.877752      0.741567      4.498482
  H      -0.899299      5.189522      6.626787
  H      -1.254910      4.381745      8.164810
  H       0.630536      3.533134      5.928694
  H       0.870721      3.419894      7.686979
  H       1.113789      0.077453      4.277690
  H       0.902666      1.839693      4.200893
  H       0.643828      0.012548      6.650235
  H       1.744591      1.406458      6.478891
  H      -2.273079     -0.031214      8.814968
  H      -1.243626     -0.710713      7.549246
  H      -1.336347      2.173048      8.596740
  H       0.036074      1.041616      8.724619
  C      -3.502997      3.763815      7.230515
  C      -4.123103      5.141764      7.008626
  O      -4.877590      5.189893      5.778219
  C      -4.297526      5.766351      4.708509
  O      -3.152316      6.179693      4.665898
  C      -5.280216      5.883821      3.567105
  N      -6.503864      6.272772      3.896066
  C      -7.372893      6.482965      2.872409
  N      -7.143425      6.334260      1.582180
  C      -5.899576      5.892530      1.233715
  C      -5.613478      5.642379     -0.130712
  C      -4.378799      5.153613     -0.498052
  C      -3.379896      4.912674      0.475422
  C      -3.619424      5.163006      1.809567
  C      -4.885276      5.650861      2.219628
  C      -1.436647     -0.378599      3.769378
  C      -1.878390     -0.020185      2.336696
  O      -2.611968      1.218977      2.167581
  C      -3.750095      1.453952      2.882231
  O      -3.667414      1.396852      4.170897
  C      -4.925654      1.901141      2.214217
  N      -5.882652      2.413136      3.044628
  C      -7.014834      2.848859      2.489658
  N      -7.380766      2.814797      1.210245
  C      -6.441141      2.320233      0.342764
  C      -6.765201      2.301259     -1.034271
  C      -5.851789      1.859956     -1.974160
  C      -4.581830      1.424254     -1.556993
  C      -4.239797      1.426441     -0.210574
  C      -5.151978      1.863254      0.777276
  C      -3.919865     -0.287808      6.801731
  C      -4.951397      0.012648      7.890176
  O      -5.715312      1.203138      7.569022
  C      -6.845178      0.989786      6.856692
  O      -7.243069     -0.117194      6.534516
  C      -7.565458      2.280792      6.549493
  N      -7.195374      3.346837      7.248532
  C      -7.860074      4.504505      7.014824
  N      -8.858500      4.697094      6.175311
  C      -9.235575      3.622466      5.427278
  C     -10.266401      3.796372      4.469728
  C     -10.650413      2.743787      3.670810
  C     -10.020912      1.482533      3.797193
  C      -9.019527      1.276847      4.722438
  C      -8.604111      2.338029      5.570029
  H      -3.350476      3.630738      8.321993
  H      -4.249289      3.010537      6.930092
  H      -3.368978      5.940103      7.009966
  H      -4.865122      5.326523      7.795994
  H      -8.373245      6.814312      3.165264
  H      -6.406700      5.812591     -0.859041
  H      -4.172995      4.925069     -1.545473
  H      -2.413046      4.512416      0.168640
  H      -2.845927      4.980410      2.552250
  H      -2.288376     -0.800712      4.324279
  H      -0.688843     -1.188255      3.676726
  H      -2.477805     -0.852323      1.927688
  H      -0.998368      0.127659      1.696805
  H      -7.729109      3.304618      3.181798
  H      -7.753233      2.668689     -1.317831
  H      -6.111017      1.857414     -3.034368
  H      -3.853075      1.081905     -2.295611
  H      -3.247318      1.100379      0.086066
  H      -4.414772     -0.207935      5.823066
  H      -3.609796     -1.345465      6.926056
  H      -5.640663     -0.832744      8.014474
  H      -4.469636      0.242003      8.849798
  H      -7.529909      5.368826      7.597986
  H     -10.720284      4.783790      4.383715
  H     -11.432551      2.884009      2.924287
  H     -10.319731      0.666505      3.138965
  H      -8.533212      0.309708      4.804508
  N      -1.325830      3.254993      4.089689
  N      -0.728716      3.932791      3.416236
97
Coordinates from ORCA-job orca E -6705.994584739458
  N      -2.243411      3.548428      6.527563
  Mo     -2.157149      1.898234      5.459266
  N      -2.769546      0.596687      6.828439
  C      -1.801307      0.220302      7.854018
  C      -0.813294      1.354103      8.088650
  N      -0.316537      1.873876      6.782168
  C       0.142459      3.284879      6.867816
  C      -1.070336      4.201439      7.076153
  C       0.744847      0.995365      6.211857
  C       0.529511      0.888987      4.697731
  N      -0.886579      0.724267      4.507184
  H      -0.879258      5.183691      6.608125
  H      -1.235129      4.390132      8.153846
  H       0.640418      3.515853      5.918850
  H       0.882818      3.408237      7.677822
  H       1.096133      0.033523      4.292860
  H       0.909325      1.797402      4.191044
  H       0.631993     -0.001841      6.657209
  H       1.742012      1.383334      6.477467
  H      -2.286152     -0.015504      8.819703
  H      -1.266511     -0.706545      7.552120
  H      -1.327667      2.179551      8.597299
  H       0.030333      1.031339      8.722975
  C      -3.489552      3.771886      7.239018
  C      -4.109801      5.148744      7.013589
  O      -4.855536      5.194550      5.777635
  C      -4.281303      5.787557      4.713872
  O      -3.145248      6.225810      4.677435
  C      -5.264636      5.890128      3.571794
  N      -6.494175      6.259229      3.903453
  C      -7.371468      6.443477      2.882638
  N      -7.146983      6.279958      1.592853
  C      -5.895822      5.860277      1.242488
  C      -5.612282      5.599880     -0.119998
  C      -4.365936      5.142622     -0.489294
  C      -3.353324      4.944750      0.479654
  C      -3.592989      5.201934      1.812738
  C      -4.870327      5.656937      2.225062
  C      -1.452920     -0.368083      3.741894
  C      -1.857345      0.026170      2.312819
  O      -2.616285      1.251050      2.164228
  C      -3.754648      1.468846      2.884803
  O      -3.673042      1.425157      4.176038
  C      -4.939940      1.889017      2.215024
  N      -5.913539      2.372466      3.042606
  C      -7.053289      2.783095      2.482717
  N      -7.408376      2.754720      1.200808
  C      -6.451185      2.291295      0.335771
  C      -6.761110      2.285591     -1.044895
  C      -5.831017      1.873987     -1.981643
  C      -4.557373      1.454763     -1.557740
  C      -4.228088      1.447058     -0.208807
  C      -5.156876      1.854820      0.776321
  C      -3.933857     -0.274285      6.804267
  C      -4.960283      0.022636      7.898877
  O      -5.727110      1.212355      7.582423
  C      -6.850838      0.996236      6.859351
  O      -7.236840     -0.111813      6.527539
  C      -7.572884      2.285627      6.549503
  N      -7.195462      3.355575      7.238247
  C      -7.854184      4.514426      6.997389
  N      -8.848888      4.707667      6.153210
  C      -9.236718      3.627636      5.418563
  C     -10.268477      3.799818      4.461189
  C     -10.672673      2.738799      3.683134
  C     -10.062055      1.470834      3.831120
  C      -9.056616      1.267891      4.752825
  C      -8.618239      2.338447      5.576763
  H      -3.328837      3.647144      8.330662
  H      -4.238264      3.017637      6.948841
  H      -3.357438      5.948804      7.019915
  H      -4.858199      5.330485      7.796099
  H      -8.375240      6.763800      3.176593
  H      -6.414613      5.739998     -0.844690
  H      -4.160875      4.906264     -1.534876
  H      -2.376590      4.570393      0.171538
  H      -2.810752      5.051207      2.552922
  H      -2.322778     -0.783728      4.273025
  H      -0.720022     -1.191522      3.645827
  H      -2.424246     -0.805653      1.858229
  H      -0.962082      0.216695      1.705653
  H      -7.784562      3.214016      3.173099
  H      -7.751692      2.640118     -1.335041
  H      -6.080652      1.880966     -3.044347
  H      -3.816469      1.135156     -2.293862
  H      -3.231463      1.137998      0.091924
  H      -4.434269     -0.185363      5.829198
  H      -3.624119     -1.333187      6.917837
  H      -5.646718     -0.824591      8.026661
  H      -4.474856      0.252984      8.856360
  H      -7.521133      5.381433      7.574901
  H     -10.708824      4.792337      4.361927
  H     -11.456012      2.876547      2.937085
  H     -10.379988      0.646468      3.191859
  H      -8.583517      0.295326      4.849672
  N      -1.311181      3.252012      4.090806
  N      -0.713758      3.922027      3.410409
97
Coordinates from ORCA-job orca E -6705.994843972785
  N      -2.252704      3.545773      6.527842
  Mo     -2.166836      1.889237      5.463877
  N      -2.774470      0.592348      6.836484
  C      -1.803466      0.220621      7.861955
  C      -0.814109      1.354462      8.090412
  N      -0.321960      1.870438      6.780640
  C       0.136663      3.281582      6.859585
  C      -1.076141      4.199968      7.068339
  C       0.736830      0.989858      6.210256
  C       0.520323      0.880165      4.697977
  N      -0.896184      0.715749      4.511215
  H      -0.885013      5.179023      6.593255
  H      -1.236636      4.396146      8.145315
  H       0.631278      3.508225      5.907221
  H       0.880711      3.407946      7.666417
  H       1.085317      0.022237      4.296062
  H       0.900305      1.785906      4.186800
  H       0.622126     -0.006534      6.656746
  H       1.735043      1.375577      6.474699
  H      -2.286092     -0.011300      8.829738
  H      -1.269975     -0.707537      7.561833
  H      -1.324010      2.181600      8.600553
  H       0.031694      1.030882      8.721700
  C      -3.498474      3.779417      7.237038
  C      -4.117438      5.153636      6.994536
  O      -4.849046      5.185930      5.748921
  C      -4.274739      5.785930      4.689545
  O      -3.146187      6.244285      4.660995
  C      -5.253970      5.876235      3.542834
  N      -6.492605      6.214673      3.873039
  C      -7.371635      6.381509      2.851027
  N      -7.140166      6.228274      1.561207
  C      -5.876335      5.847020      1.211461
  C      -5.579130      5.614651     -0.152807
  C      -4.314982      5.208975     -0.522855
  C      -3.300524      5.031351      0.447882
  C      -3.556016      5.256874      1.783841
  C      -4.849163      5.664441      2.195815
  C      -1.456624     -0.374372      3.737046
  C      -1.862894      0.021391      2.312388
  O      -2.629705      1.239809      2.169002
  C      -3.763948      1.459276      2.896030
  O      -3.691841      1.417921      4.190988
  C      -4.950034      1.878296      2.224993
  N      -5.929159      2.347745      3.053560
  C      -7.070825      2.753938      2.493485
  N      -7.420568      2.738114      1.210413
  C      -6.457544      2.289442      0.344266
  C      -6.763629      2.293056     -1.037672
  C      -5.829714      1.891954     -1.974648
  C      -4.555986      1.472101     -1.550081
  C      -4.230882      1.454046     -0.201048
  C      -5.162791      1.853060      0.784998
  C      -3.936126     -0.282167      6.816517
  C      -4.961750      0.012287      7.911896
  O      -5.727977      1.202205      7.595541
  C      -6.856819      0.986211      6.880983
  O      -7.245250     -0.120704      6.549082
  C      -7.577228      2.277196      6.573266
  N      -7.198911      3.343899      7.265949
  C      -7.855812      4.504243      7.027120
  N      -8.842090      4.703892      6.174911
  C      -9.230973      3.626188      5.436969
  C     -10.256588      3.803442      4.473943
  C     -10.668440      2.741569      3.699771
  C     -10.073945      1.467804      3.860407
  C      -9.072813      1.260780      4.786012
  C      -8.622449      2.333310      5.600592
  H      -3.339752      3.669192      8.331062
  H      -4.247192      3.023055      6.954219
  H      -3.365773      5.954320      7.000141
  H      -4.874615      5.340951      7.767841
  H      -8.384119      6.674232      3.144955
  H      -6.381956      5.741842     -0.879357
  H      -4.095372      5.003222     -1.571630
  H      -2.309181      4.697837      0.138583
  H      -2.772602      5.123974      2.525706
  H      -2.324681     -0.797074      4.265752
  H      -0.719183     -1.193573      3.637141
  H      -2.425740     -0.811478      1.854361
  H      -0.968909      0.220411      1.705484
  H      -7.813308      3.161981      3.185579
  H      -7.755986      2.641287     -1.328377
  H      -6.077122      1.904991     -3.038087
  H      -3.812810      1.159909     -2.286074
  H      -3.234293      1.145408      0.099971
  H      -4.437964     -0.194679      5.842105
  H      -3.622873     -1.340070      6.930215
  H      -5.647692     -0.835623      8.038200
  H      -4.476789      0.242705      8.869647
  H      -7.524344      5.368677      7.609657
  H     -10.686800      4.800040      4.368564
  H     -11.446758      2.882281      2.948258
  H     -10.401209      0.641573      3.227365
  H      -8.610826      0.283235      4.892071
  N      -1.326200      3.249564      4.089345
  N      -0.736640      3.921361      3.404894
97
Coordinates from ORCA-job orca E -6705.994977576707
  N      -2.233272      3.552039      6.546593
  Mo     -2.156378      1.904939      5.465594
  N      -2.783261      0.605577      6.826786
  C      -1.818402      0.217038      7.851784
  C      -0.817126      1.337757      8.092304
  N      -0.316185      1.859174      6.788092
  C       0.154694      3.265215      6.878651
  C      -1.050803      4.193844      7.089475
  C       0.736027      0.973100      6.213694
  C       0.522905      0.872703      4.700124
  N      -0.895130      0.724958      4.510719
  H      -0.850052      5.172503      6.617373
  H      -1.210268      4.388051      8.166833
  H       0.654973      3.493666      5.929663
  H       0.896897      3.379284      7.689086
  H       1.077942      0.008367      4.297786
  H       0.916858      1.774633      4.192359
  H       0.611986     -0.024971      6.653735
  H       1.736981      1.348474      6.482360
  H      -2.305177     -0.018100      8.816778
  H      -1.293838     -0.714035      7.544826
  H      -1.317623      2.166445      8.609268
  H       0.023121      0.997862      8.722502
  C      -3.476209      3.790034      7.259791
  C      -4.094693      5.162720      7.008078
  O      -4.825679      5.182992      5.761973
  C      -4.259497      5.786170      4.700011
  O      -3.138193      6.261714      4.669247
  C      -5.240512      5.853463      3.553233
  N      -6.484199      6.173421      3.883424
  C      -7.369099      6.312160      2.862714
  N      -7.138886      6.146089      1.573996
  C      -5.868889      5.785683      1.224625
  C      -5.571851      5.542983     -0.137650
  C      -4.299973      5.161800     -0.507602
  C      -3.277947      5.019720      0.461034
  C      -3.534196      5.253571      1.795597
  C      -4.835106      5.636250      2.207600
  C      -1.463864     -0.328330      3.692418
  C      -1.837054      0.120303      2.276669
  O      -2.614303      1.335517      2.171382
  C      -3.760921      1.510888      2.893186
  O      -3.686944      1.485347      4.188515
  C      -4.962177      1.877490      2.218222
  N      -5.963139      2.308005      3.041164
  C      -7.113770      2.678406      2.473847
  N      -7.451375      2.662641      1.187947
  C      -6.468684      2.247127      0.327552
  C      -6.762993      2.250977     -1.057093
  C      -5.811754      1.878284     -1.988201
  C      -4.531595      1.487412     -1.554820
  C      -4.216864      1.472999     -0.203620
  C      -5.165813      1.845142      0.776861
  C      -3.949425     -0.262018      6.793612
  C      -4.973836      0.025374      7.892154
  O      -5.739458      1.217233      7.582205
  C      -6.868727      1.003459      6.866850
  O      -7.256311     -0.102992      6.532739
  C      -7.586867      2.295893      6.559522
  N      -7.187534      3.367188      7.232663
  C      -7.836193      4.531098      6.990254
  N      -8.832241      4.731070      6.149451
  C      -9.245437      3.647685      5.433346
  C     -10.285394      3.823738      4.485331
  C     -10.728026      2.754946      3.738067
  C     -10.150703      1.475084      3.911876
  C      -9.134191      1.269574      4.821086
  C      -8.650412      2.349594      5.606277
  H      -3.313003      3.688015      8.353960
  H      -4.226486      3.032345      6.984955
  H      -3.343304      5.963685      7.006905
  H      -4.852245      5.355722      7.779917
  H      -8.385683      6.590873      3.156260
  H      -6.379801      5.643813     -0.862588
  H      -4.079787      4.948365     -1.554592
  H      -2.280177      4.705926      0.151986
  H      -2.745514      5.146945      2.536093
  H      -2.349261     -0.749223      4.193526
  H      -0.742154     -1.159998      3.578970
  H      -2.380092     -0.698500      1.771013
  H      -0.930881      0.353519      1.700353
  H      -7.875293      3.056256      3.162295
  H      -7.761151      2.575710     -1.354851
  H      -6.050909      1.890352     -3.053624
  H      -3.775174      1.196829     -2.285986
  H      -3.214372      1.190707      0.103218
  H      -4.450503     -0.157060      5.820472
  H      -3.642357     -1.323255      6.891726
  H      -5.659657     -0.823085      8.015011
  H      -4.487970      0.250861      8.850589
  H      -7.487807      5.399095      7.557134
  H     -10.703483      4.824683      4.371754
  H     -11.518377      2.894184      2.998837
  H     -10.504245      0.642209      3.301816
  H      -8.685245      0.286983      4.936254
  N      -1.293029      3.273827      4.111718
  N      -0.687692      3.944841      3.440633
97
Coordinates from ORCA-job orca E -6705.995138179152
  N      -2.217095      3.558191      6.571051
  Mo     -2.146896      1.923213      5.469142
  N      -2.792661      0.615958      6.813526
  C      -1.835395      0.207819      7.837870
  C      -0.824344      1.315713      8.095244
  N      -0.313641      1.846439      6.798698
  C       0.168762      3.247211      6.905969
  C      -1.029588      4.185297      7.120190
  C       0.733119      0.957246      6.218564
  C       0.525968      0.872083      4.703260
  N      -0.892927      0.740467      4.507587
  H      -0.818142      5.164816      6.654286
  H      -1.189539      4.374557      8.198300
  H       0.676150      3.480265      5.961895
  H       0.907754      3.346286      7.721277
  H       1.072642      0.003899      4.297453
  H       0.934182      1.772602      4.203649
  H       0.599105     -0.043860      6.648484
  H       1.736204      1.321536      6.494347
  H      -2.327674     -0.034761      8.798244
  H      -1.317919     -0.724092      7.521333
  H      -1.317507      2.143819      8.620236
  H       0.009990      0.959440      8.724280
  C      -3.460242      3.804073      7.281302
  C      -4.075588      5.175630      7.014282
  O      -4.804364      5.181820      5.766462
  C      -4.243163      5.784499      4.701518
  O      -3.127235      6.272457      4.669144
  C      -5.222868      5.829650      3.552206
  N      -6.471048      6.136351      3.877694
  C      -7.357144      6.250939      2.855202
  N      -7.123852      6.072019      1.568674
  C      -5.848401      5.727115      1.224067
  C      -5.546583      5.475691     -0.135738
  C      -4.267627      5.114538     -0.501479
  C      -3.243968      5.000678      0.469036
  C      -3.505117      5.241977      1.801259
  C      -4.812991      5.604884      2.209112
  C      -1.464818     -0.269095      3.637798
  C      -1.807147      0.240300      2.236085
  O      -2.595103      1.451557      2.176622
  C      -3.754670      1.572990      2.891336
  O      -3.682493      1.558280      4.186861
  C      -4.970403      1.883475      2.213789
  N      -5.991433      2.271032      3.032907
  C      -7.152070      2.601555      2.460882
  N      -7.480967      2.583280      1.172896
  C      -6.480933      2.202061      0.316875
  C      -6.769601      2.195724     -1.069180
  C      -5.804312      1.849362     -1.995714
  C      -4.515168      1.495589     -1.556362
  C      -4.205497      1.493464     -0.204246
  C      -5.168010      1.841237      0.771933
  C      -3.962698     -0.245078      6.762845
  C      -4.986451      0.028550      7.865567
  O      -5.752818      1.222905      7.567944
  C      -6.883907      1.013681      6.854184
  O      -7.272415     -0.091183      6.515810
  C      -7.600286      2.308635      6.552454
  N      -7.175465      3.383192      7.204068
  C      -7.815254      4.551640      6.960949
  N      -8.824214      4.753876      6.136336
  C      -9.265260      3.666619      5.443068
  C     -10.320984      3.844374      4.513019
  C     -10.796546      2.771128      3.792817
  C     -10.237569      1.484719      3.977391
  C      -9.204429      1.277837      4.867396
  C      -8.685099      2.362763      5.622952
  H      -3.298188      3.712028      8.376389
  H      -4.211655      3.045613      7.011447
  H      -3.322747      5.975127      7.004436
  H      -4.834096      5.379091      7.782672
  H      -8.377527      6.519545      3.145021
  H      -6.355375      5.555879     -0.862260
  H      -4.042312      4.897208     -1.546479
  H      -2.239977      4.703843      0.163222
  H      -2.714511      5.158792      2.542562
  H      -2.366112     -0.693623      4.107194
  H      -0.755911     -1.108904      3.504428
  H      -2.330863     -0.558932      1.680579
  H      -0.890500      0.508430      1.692174
  H      -7.931167      2.945773      3.147180
  H      -7.776403      2.488444     -1.371356
  H      -6.039527      1.852437     -3.062076
  H      -3.747958      1.224684     -2.283793
  H      -3.196130      1.241454      0.106448
  H      -4.461952     -0.119613      5.791155
  H      -3.660992     -1.309534      6.841659
  H      -5.671343     -0.821737      7.980035
  H      -4.499915      0.244516      8.825832
  H      -7.446464      5.421721      7.511473
  H     -10.725985      4.849953      4.392812
  H     -11.600126      2.911183      3.068063
  H     -10.618866      0.647186      3.390836
  H      -8.769154      0.290023      4.989621
  N      -1.256865      3.303742      4.141237
  N      -0.633435      3.975783      3.488258
97
Coordinates from ORCA-job orca E -6705.995288755883
  N      -2.203379      3.564524      6.599282
  Mo     -2.138742      1.943852      5.473616
  N      -2.801995      0.626161      6.798500
  C      -1.852877      0.197561      7.822002
  C      -0.833030      1.292788      8.097262
  N      -0.312977      1.834297      6.809040
  C       0.180479      3.229679      6.934998
  C      -1.010663      4.176653      7.153815
  C       0.728396      0.943408      6.221214
  C       0.528179      0.878281      4.704134
  N      -0.891229      0.761404      4.500918
  H      -0.789391      5.157226      6.694479
  H      -1.170033      4.360513      8.232912
  H       0.695636      3.468556      5.996661
  H       0.915492      3.312525      7.755654
  H       1.067921      0.008560      4.292018
  H       0.949724      1.779402      4.216030
  H       0.583320     -0.061688      6.637869
  H       1.733512      1.295197      6.505718
  H      -2.351274     -0.053538      8.776997
  H      -1.341813     -0.734342      7.495010
  H      -1.320005      2.119395      8.630433
  H      -0.004364      0.920937      8.724742
  C      -3.446495      3.820035      7.305671
  C      -4.057504      5.190120      7.019923
  O      -4.783758      5.178491      5.770630
  C      -4.225232      5.774865      4.700746
  O      -3.113159      6.271492      4.665767
  C      -5.202048      5.796365      3.548099
  N      -6.455613      6.087305      3.866906
  C      -7.340771      6.177723      2.841370
  N      -7.101449      5.989238      1.557315
  C      -5.819897      5.661777      1.219335
  C      -5.510224      5.404914     -0.137980
  C      -4.224442      5.062569     -0.497512
  C      -3.202331      4.971559      0.476968
  C      -3.470697      5.219099      1.806507
  C      -4.785254      5.564599      2.208135
  C      -1.462167     -0.201840      3.579507
  C      -1.779802      0.367579      2.195766
  O      -2.579823      1.572288      2.183006
  C      -3.749023      1.641206      2.891698
  O      -3.680434      1.634735      4.187313
  C      -4.977028      1.897513      2.212881
  N      -6.014473      2.244399      3.029186
  C      -7.184337      2.534993      2.453922
  N      -7.507363      2.510435      1.164455
  C      -6.493093      2.160975      0.311985
  C      -6.778810      2.138370     -1.074647
  C      -5.801629      1.815982     -1.997208
  C      -4.503053      1.503741     -1.553624
  C      -4.196046      1.519115     -0.201138
  C      -5.170185      1.844221      0.771238
  C      -3.974318     -0.230002      6.727348
  C      -5.000490      0.026932      7.831733
  O      -5.766885      1.224291      7.546918
  C      -6.899399      1.021735      6.834024
  O      -7.289869     -0.080425      6.488863
  C      -7.613681      2.320066      6.540782
  N      -7.160620      3.396891      7.168912
  C      -7.791815      4.570302      6.927420
  N      -8.816595      4.775765      6.123498
  C      -9.288702      3.685590      5.455556
  C     -10.363906      3.865965      4.548796
  C     -10.873895      2.789862      3.857235
  C     -10.331189      1.497459      4.048739
  C      -9.278576      1.287962      4.915064
  C      -8.722540      2.376171      5.639642
  H      -3.285998      3.740038      8.401669
  H      -4.199356      3.060789      7.041742
  H      -3.302153      5.986954      6.998551
  H      -4.816468      5.407863      7.784060
  H      -8.365933      6.432920      3.126200
  H      -6.317591      5.467231     -0.867768
  H      -3.991528      4.843661     -1.540485
  H      -2.192706      4.689200      0.176106
  H      -2.680148      5.156656      2.549866
  H      -2.376525     -0.633223      4.017315
  H      -0.762436     -1.045355      3.423076
  H      -2.284777     -0.410453      1.594246
  H      -0.855758      0.669115      1.682667
  H      -7.977817      2.848162      3.138737
  H      -7.794585      2.395383     -1.379905
  H      -6.034798      1.805089     -3.063881
  H      -3.726553      1.251350     -2.278011
  H      -3.179842      1.299728      0.112043
  H      -4.469884     -0.084594      5.756503
  H      -3.676084     -1.296798      6.786761
  H      -5.684903     -0.825276      7.933306
  H      -4.516345      0.230707      8.795834
  H      -7.399463      5.441615      7.459381
  H     -10.757501      4.875585      4.424475
  H     -11.693755      2.931716      3.151378
  H     -10.741465      0.656614      3.487086
  H      -8.855733      0.295457      5.041995
  N      -1.222205      3.340123      4.174730
  N      -0.581673      4.017020      3.543945
97
Coordinates from ORCA-job orca E -6705.995430090315
  N      -2.203617      3.563180      6.614062
  Mo     -2.133120      1.947315      5.477951
  N      -2.804692      0.621991      6.789282
  C      -1.864047      0.186723      7.818036
  C      -0.845077      1.279836      8.104733
  N      -0.316665      1.825514      6.821701
  C       0.179601      3.219260      6.957101
  C      -1.009635      4.169301      7.172233
  C       0.725509      0.934737      6.235231
  C       0.538526      0.884637      4.717008
  N      -0.879433      0.770243      4.499535
  H      -0.783279      5.149666      6.714336
  H      -1.170917      4.353608      8.251210
  H       0.703146      3.460254      6.024164
  H       0.908305      3.295325      7.783846
  H       1.081329      0.018379      4.301305
  H       0.966508      1.789727      4.241351
  H       0.570446     -0.073025      6.641679
  H       1.729934      1.278637      6.531887
  H      -2.370484     -0.068512      8.767547
  H      -1.351506     -0.743873      7.489774
  H      -1.335144      2.105405      8.636692
  H      -0.020234      0.906037      8.736011
  C      -3.447363      3.830051      7.313723
  C      -4.049341      5.202037      7.014496
  O      -4.779236      5.184016      5.767093
  C      -4.219965      5.768112      4.690975
  O      -3.103026      6.253463      4.648242
  C      -5.198991      5.787186      3.539932
  N      -6.450875      6.084975      3.858132
  C      -7.335764      6.181175      2.832862
  N      -7.097132      5.994626      1.548562
  C      -5.817939      5.659781      1.210453
  C      -5.508641      5.409740     -0.148706
  C      -4.225407      5.059479     -0.509047
  C      -3.206642      4.950173      0.467079
  C      -3.473584      5.192880      1.797424
  C      -4.784357      5.551328      2.199466
  C      -1.434498     -0.169378      3.545827
  C      -1.747863      0.431564      2.173970
  O      -2.558515      1.629367      2.186715
  C      -3.732926      1.666233      2.890022
  O      -3.677979      1.657520      4.186798
  C      -4.965371      1.898176      2.207937
  N      -6.010469      2.226654      3.022300
  C      -7.185013      2.494222      2.445851
  N      -7.506363      2.460063      1.155685
  C      -6.485565      2.125065      0.305781
  C      -6.772042      2.083153     -1.080396
  C      -5.788705      1.773228     -2.000352
  C      -4.483040      1.494088     -1.555458
  C      -4.175604      1.526630     -0.203414
  C      -5.155988      1.838676      0.766787
  C      -3.976051     -0.234351      6.702908
  C      -5.010323      0.010956      7.801877
  O      -5.773172      1.212389      7.524732
  C      -6.907287      1.019713      6.813723
  O      -7.303547     -0.077849      6.459782
  C      -7.617997      2.323233      6.532840
  N      -7.139730      3.398391      7.144745
  C      -7.764266      4.577175      6.910913
  N      -8.804469      4.789159      6.129271
  C      -9.303522      3.700377      5.478458
  C     -10.396540      3.887417      4.595253
  C     -10.931787      2.813584      3.919778
  C     -10.398180      1.516519      4.105318
  C      -9.329597      1.300187      4.950020
  C      -8.746878      2.386372      5.657024
  H      -3.290483      3.758918      8.410599
  H      -4.202896      3.072415      7.052500
  H      -3.286523      5.991272      6.981097
  H      -4.803917      5.436812      7.777942
  H      -8.359171      6.442203      3.118294
  H      -6.313777      5.485012     -0.879757
  H      -3.990972      4.850375     -1.553707
  H      -2.199556      4.659302      0.165531
  H      -2.684070      5.119611      2.540809
  H      -2.351353     -0.617675      3.962146
  H      -0.727246     -1.003609      3.376122
  H      -2.242995     -0.336532      1.551967
  H      -0.823661      0.752370      1.673176
  H      -7.985082      2.793928      3.129833
  H      -7.794757      2.310915     -1.386152
  H      -6.022145      1.746630     -3.066622
  H      -3.701293      1.252759     -2.278132
  H      -3.154940      1.330696      0.110204
  H      -4.464210     -0.082618      5.729295
  H      -3.677049     -1.301404      6.756698
  H      -5.696806     -0.841338      7.887053
  H      -4.533751      0.202400      8.772229
  H      -7.349593      5.446347      7.429491
  H     -10.783502      4.899986      4.474794
  H     -11.766005      2.960575      3.232029
  H     -10.829352      0.676741      3.558165
  H      -8.914231      0.304141      5.073209
  N      -1.201559      3.356382      4.194264
  N      -0.554724      4.042518      3.580540
97
Coordinates from ORCA-job orca E -6705.995496104961
  N      -2.195175      3.564342      6.620406
  Mo     -2.126175      1.949749      5.479787
  N      -2.802554      0.623658      6.784825
  C      -1.869573      0.185581      7.820021
  C      -0.848020      1.275910      8.109314
  N      -0.314079      1.819947      6.827818
  C       0.187488      3.211953      6.965417
  C      -0.998259      4.167101      7.175581
  C       0.725324      0.925493      6.242068
  C       0.546934      0.889107      4.722985
  N      -0.870155      0.777474      4.495079
  H      -0.768052      5.145565      6.715070
  H      -1.157817      4.356251      8.254174
  H       0.717904      3.450590      6.035992
  H       0.911692      3.284387      7.796342
  H       1.092047      0.026939      4.301693
  H       0.978014      1.798602      4.258548
  H       0.558549     -0.083872      6.639932
  H       1.730693      1.258825      6.547952
  H      -2.383472     -0.065094      8.766593
  H      -1.359423     -0.747743      7.496317
  H      -1.338334      2.103282      8.638181
  H      -0.025862      0.901542      8.743691
  C      -3.435066      3.839828      7.321270
  C      -4.036058      5.208430      7.007706
  O      -4.769392      5.168603      5.763650
  C      -4.218003      5.740774      4.677794
  O      -3.105684      6.236034      4.625133
  C      -5.199693      5.731784      3.529306
  N      -6.458888      5.995069      3.848882
  C      -7.347731      6.067453      2.825270
  N      -7.105049      5.892547      1.539989
  C      -5.817422      5.594941      1.199926
  C      -5.502138      5.361933     -0.160988
  C      -4.210769      5.045957     -0.523643
  C      -3.189829      4.954080      0.452102
  C      -3.461667      5.183016      1.783818
  C      -4.780606      5.508429      2.188042
  C      -1.418409     -0.163568      3.539384
  C      -1.745626      0.438607      2.169945
  O      -2.551223      1.640139      2.189982
  C      -3.726139      1.676528      2.891754
  O      -3.676584      1.669354      4.188754
  C      -4.958552      1.910379      2.207824
  N      -6.007606      2.225467      3.022467
  C      -7.184661      2.482525      2.446585
  N      -7.505397      2.446931      1.156003
  C      -6.479637      2.130549      0.305412
  C      -6.765219      2.088101     -1.080817
  C      -5.776131      1.798946     -2.001365
  C      -4.465624      1.542569     -1.557598
  C      -4.159370      1.573147     -0.204928
  C      -5.146089      1.861755      0.766190
  C      -3.975672     -0.230335      6.689941
  C      -5.020637      0.015434      7.778283
  O      -5.775449      1.222038      7.499788
  C      -6.911414      1.037045      6.790915
  O      -7.310289     -0.056712      6.427851
  C      -7.625370      2.342687      6.524654
  N      -7.144646      3.414382      7.140986
  C      -7.777305      4.592871      6.923973
  N      -8.828103      4.806802      6.157710
  C      -9.330823      3.721638      5.503731
  C     -10.438653      3.910470      4.639979
  C     -10.977647      2.839778      3.962858
  C     -10.433270      1.544054      4.126975
  C      -9.351434      1.325808      4.954174
  C      -8.765144      2.409106      5.662977
  H      -3.274074      3.781707      8.418148
  H      -4.192252      3.080042      7.071104
  H      -3.271674      5.995317      6.958309
  H      -4.786237      5.457369      7.770547
  H      -8.378154      6.295878      3.113270
  H      -6.308934      5.420854     -0.891719
  H      -3.970582      4.850250     -1.569705
  H      -2.176658      4.687694      0.148536
  H      -2.670013      5.124458      2.526753
  H      -2.330492     -0.621904      3.956085
  H      -0.703319     -0.989923      3.366374
  H      -2.251326     -0.328613      1.555751
  H      -0.826572      0.754615      1.657000
  H      -7.990125      2.765634      3.131663
  H      -7.792131      2.297993     -1.385562
  H      -6.008434      1.772078     -3.067820
  H      -3.678943      1.319667     -2.281117
  H      -3.135572      1.393205      0.107570
  H      -4.455085     -0.080130      5.711775
  H      -3.677945     -1.297460      6.748571
  H      -5.712937     -0.833524      7.849073
  H      -4.555093      0.197503      8.755791
  H      -7.360704      5.458525      7.446201
  H     -10.835038      4.921072      4.535373
  H     -11.823858      2.988489      3.290450
  H     -10.867177      0.706853      3.578317
  H      -8.928293      0.331360      5.062387
  N      -1.189779      3.369627      4.200462
  N      -0.541893      4.067453      3.601654
97
Coordinates from ORCA-job orca E -6705.995587797621
  N      -2.193748      3.563628      6.614892
  Mo     -2.121629      1.946570      5.476349
  N      -2.802707      0.622697      6.780494
  C      -1.873434      0.186497      7.819953
  C      -0.851931      1.276726      8.109754
  N      -0.313995      1.818012      6.828529
  C       0.188902      3.209610      6.964541
  C      -0.996445      4.166177      7.170284
  C       0.725423      0.920355      6.247685
  C       0.552368      0.883380      4.727939
  N      -0.864066      0.773290      4.493897
  H      -0.764595      5.143449      6.708277
  H      -1.157038      4.357995      8.248159
  H       0.721617      3.445738      6.035834
  H       0.911486      3.282756      7.796774
  H       1.098104      0.020460      4.308889
  H       0.986689      1.792218      4.265281
  H       0.554020     -0.088306      6.645335
  H       1.730393      1.251135      6.557562
  H      -2.390787     -0.061201      8.765400
  H      -1.363279     -0.748195      7.500358
  H      -1.343052      2.105302      8.635861
  H      -0.031655      0.903015      8.747003
  C      -3.431948      3.838596      7.318863
  C      -4.032116      5.208580      7.011198
  O      -4.768760      5.174628      5.768991
  C      -4.217733      5.746459      4.682874
  O      -3.103799      6.237833      4.628110
  C      -5.202917      5.744770      3.537462
  N      -6.459523      6.013770      3.861791
  C      -7.351444      6.092459      2.841352
  N      -7.114360      5.917419      1.555262
  C      -5.829321      5.614005      1.210280
  C      -5.520029      5.380247     -0.152163
  C      -4.231643      5.059421     -0.520053
  C      -3.207463      4.961720      0.452002
  C      -3.473375      5.189463      1.784939
  C      -4.789191      5.521237      2.194332
  C      -1.409956     -0.163585      3.532889
  C      -1.730901      0.448118      2.165940
  O      -2.542354      1.645972      2.191824
  C      -3.719417      1.669765      2.889049
  O      -3.670463      1.660804      4.185411
  C      -4.951911      1.896891      2.202425
  N      -6.003357      2.213715      3.013332
  C      -7.180042      2.464021      2.433954
  N      -7.498590      2.419131      1.142797
  C      -6.469439      2.104321      0.295856
  C      -6.750358      2.059273     -1.091424
  C      -5.757661      1.772125     -2.008649
  C      -4.447950      1.519842     -1.560603
  C      -4.145864      1.554191     -0.207035
  C      -5.136498      1.840631      0.760818
  C      -3.976863     -0.229879      6.684695
  C      -5.023392      0.016835      7.771523
  O      -5.778314      1.224185      7.495485
  C      -6.911191      1.041039      6.781121
  O      -7.306097     -0.051758      6.410707
  C      -7.629135      2.346338      6.522956
  N      -7.146953      3.416436      7.141143
  C      -7.781190      4.595147      6.930430
  N      -8.834820      4.811037      6.168728
  C      -9.339159      3.728020      5.512984
  C     -10.449971      3.919961      4.653974
  C     -10.991093      2.851691      3.974730
  C     -10.445985      1.555604      4.132457
  C      -9.361364      1.334448      4.955078
  C      -8.772293      2.415217      5.665596
  H      -3.267990      3.778640      8.415270
  H      -4.190091      3.079793      7.068971
  H      -3.266289      5.994193      6.962519
  H      -4.779690      5.456218      7.776852
  H      -8.379843      6.324997      3.133307
  H      -6.329680      5.442262     -0.879512
  H      -3.997371      4.860885     -1.566941
  H      -2.196855      4.689676      0.144266
  H      -2.680084      5.123206      2.525682
  H      -2.324369     -0.622882      3.943231
  H      -0.695028     -0.989591      3.358301
  H      -2.229454     -0.315997      1.542143
  H      -0.810303      0.772747      1.661382
  H      -7.988195      2.746614      3.115460
  H      -7.776273      2.267652     -1.399804
  H      -5.986314      1.743868     -3.075817
  H      -3.658217      1.299242     -2.281556
  H      -3.122261      1.379775      0.108985
  H      -4.454384     -0.081409      5.705497
  H      -3.680051     -1.297056      6.746271
  H      -5.716080     -0.832024      7.840164
  H      -4.558757      0.197084      8.749798
  H      -7.361658      5.459794      7.452026
  H     -10.846210      4.930961      4.553780
  H     -11.839432      3.002604      3.305489
  H     -10.880780      0.720310      3.581834
  H      -8.937097      0.340079      5.057514
  N      -1.184606      3.364459      4.193855
  N      -0.538794      4.063500      3.594226
97
Coordinates from ORCA-job orca E -6705.995671878708
  N      -2.195378      3.565090      6.612028
  Mo     -2.115558      1.948499      5.469921
  N      -2.809204      0.626218      6.767142
  C      -1.888499      0.188495      7.813975
  C      -0.865097      1.275284      8.109615
  N      -0.318657      1.815708      6.831357
  C       0.187540      3.205741      6.969605
  C      -0.996438      4.166544      7.166851
  C       0.720681      0.914211      6.256364
  C       0.559406      0.881804      4.734980
  N      -0.855779      0.775538      4.489841
  H      -0.761029      5.140740      6.700599
  H      -1.158322      4.364626      8.243183
  H       0.727064      3.438857      6.043901
  H       0.905430      3.277344      7.806211
  H       1.105800      0.017894      4.318652
  H       1.000626      1.790233      4.277864
  H       0.539247     -0.094778      6.648581
  H       1.724803      1.237896      6.576187
  H      -2.413225     -0.055680      8.756255
  H      -1.380135     -0.748704      7.499099
  H      -1.355761      2.104865      8.634431
  H      -0.049323      0.898027      8.750547
  C      -3.430467      3.838616      7.322682
  C      -4.032281      5.208217      7.017824
  O      -4.769222      5.173806      5.775976
  C      -4.221008      5.744579      4.688206
  O      -3.110090      6.242727      4.631548
  C      -5.206906      5.732349      3.543356
  N      -6.465410      5.991092      3.868804
  C      -7.359870      6.056221      2.849965
  N      -7.123888      5.875958      1.564422
  C      -5.836504      5.584050      1.218350
  C      -5.527873      5.346542     -0.143635
  C      -4.236808      5.040145     -0.513458
  C      -3.208825      4.959358      0.456436
  C      -3.474482      5.188710      1.789166
  C      -4.793123      5.507382      2.200370
  C      -1.395565     -0.146108      3.510702
  C      -1.699365      0.487433      2.150817
  O      -2.527162      1.673915      2.186670
  C      -3.706573      1.677759      2.879833
  O      -3.660679      1.664892      4.176101
  C      -4.940791      1.884238      2.189273
  N      -6.001817      2.177231      2.996337
  C      -7.183223      2.394954      2.413296
  N      -7.496735      2.339440      1.121098
  C      -6.456042      2.055610      0.277417
  C      -6.729210      2.009627     -1.111508
  C      -5.725395      1.753442     -2.025779
  C      -4.411573      1.533138     -1.573136
  C      -4.116538      1.569736     -0.218036
  C      -5.118695      1.825001      0.746972
  C      -3.983312     -0.225140      6.661763
  C      -5.032338      0.011991      7.748190
  O      -5.786314      1.223053      7.486297
  C      -6.915184      1.050493      6.762477
  O      -7.305454     -0.036627      6.371081
  C      -7.633363      2.359412      6.524253
  N      -7.134228      3.424087      7.138547
  C      -7.760950      4.608542      6.939500
  N      -8.823938      4.835149      6.193899
  C      -9.347376      3.757918      5.543960
  C     -10.469276      3.962177      4.702401
  C     -11.030476      2.900712      4.028966
  C     -10.494790      1.599511      4.175724
  C      -9.399275      1.366569      4.980426
  C      -8.788760      2.440017      5.683933
  H      -3.260528      3.780022      8.418407
  H      -4.189115      3.079682      7.076620
  H      -3.266982      5.994528      6.970401
  H      -4.779797      5.453984      7.784177
  H      -8.389654      6.282474      3.142389
  H      -6.340351      5.395153     -0.868867
  H      -4.004128      4.837434     -1.559794
  H      -2.195764      4.697993      0.147057
  H      -2.679758      5.132360      2.529185
  H      -2.316224     -0.607481      3.904106
  H      -0.682043     -0.972245      3.331330
  H      -2.177255     -0.270156      1.503134
  H      -0.774448      0.833983      1.669326
  H      -8.000721      2.657864      3.091085
  H      -7.758118      2.194705     -1.424117
  H      -5.948412      1.724647     -3.094063
  H      -3.613128      1.337598     -2.291747
  H      -3.089748      1.423187      0.101524
  H      -4.458200     -0.070494      5.682490
  H      -3.686257     -1.292534      6.717726
  H      -5.725451     -0.837435      7.805079
  H      -4.570266      0.180395      8.729781
  H      -7.325015      5.468996      7.454215
  H     -10.857531      4.977060      4.610691
  H     -11.887969      3.060788      3.373584
  H     -10.945305      0.769211      3.630232
  H      -8.981798      0.368536      5.073447
  N      -1.172961      3.371121      4.192766
  N      -0.531827      4.077304      3.596830
97
Coordinates from ORCA-job orca E -6705.995728750748
  N      -2.188951      3.566725      6.607410
  Mo     -2.108396      1.948592      5.465015
  N      -2.810976      0.630168      6.759838
  C      -1.898367      0.192913      7.814364
  C      -0.871150      1.275682      8.110879
  N      -0.318608      1.811542      6.833585
  C       0.193434      3.199457      6.970330
  C      -0.987334      4.166458      7.159405
  C       0.718334      0.904182      6.263411
  C       0.565846      0.876346      4.740951
  N      -0.848183      0.775018      4.487577
  H      -0.747272      5.136750      6.687395
  H      -1.149023      4.372566      8.234157
  H       0.738392      3.427112      6.046172
  H       0.908490      3.270263      7.809711
  H       1.112338      0.012174      4.325313
  H       1.011478      1.785058      4.288874
  H       0.526520     -0.104454      6.651568
  H       1.722666      1.219553      6.590854
  H      -2.429766     -0.043250      8.754931
  H      -1.393883     -0.748868      7.507195
  H      -1.359078      2.108097      8.633714
  H      -0.058833      0.895480      8.754492
  C      -3.420123      3.840843      7.325268
  C      -4.023743      5.209791      7.021046
  O      -4.764724      5.171779      5.781926
  C      -4.223586      5.741867      4.690755
  O      -3.115212      6.245190      4.628017
  C      -5.214487      5.720105      3.549952
  N      -6.474259      5.964243      3.881973
  C      -7.374904      6.018671      2.868144
  N      -7.143699      5.840081      1.581425
  C      -5.854660      5.564016      1.228450
  C      -5.550681      5.331698     -0.135302
  C      -4.257599      5.043541     -0.512829
  C      -3.222870      4.976840      0.451053
  C      -3.484099      5.201155      1.785576
  C      -4.804840      5.500985      2.204679
  C      -1.387471     -0.150881      3.511536
  C      -1.688915      0.479700      2.150182
  O      -2.515506      1.667011      2.183438
  C      -3.696316      1.674362      2.874009
  O      -3.651564      1.663591      4.170640
  C      -4.928565      1.874916      2.178908
  N      -5.994193      2.160070      2.982169
  C      -7.176570      2.362392      2.395507
  N      -7.485678      2.301888      1.102545
  C      -6.438659      2.033092      0.261850
  C      -6.705965      1.990361     -1.128358
  C      -5.696067      1.750143     -2.040132
  C      -4.381453      1.543046     -1.583425
  C      -4.091852      1.577570     -0.227187
  C      -5.100475      1.816348      0.735465
  C      -3.986301     -0.219230      6.650791
  C      -5.038912      0.018916      7.733259
  O      -5.789063      1.233084      7.475516
  C      -6.913941      1.066657      6.743795
  O      -7.299603     -0.016570      6.337487
  C      -7.635083      2.375993      6.518717
  N      -7.136391      3.436764      7.140114
  C      -7.767848      4.620821      6.954574
  N      -8.837147      4.849970      6.218651
  C      -9.361438      3.776257      5.563354
  C     -10.492141      3.982889      4.734171
  C     -11.055526      2.924589      4.057328
  C     -10.513722      1.624325      4.189126
  C      -9.409760      1.389340      4.981664
  C      -8.796245      2.459673      5.686963
  H      -3.243193      3.785414      8.420173
  H      -4.180190      3.081439      7.085567
  H      -3.259251      5.996726      6.970395
  H      -4.768986      5.455931      7.789586
  H      -8.405569      6.234342      3.166028
  H      -6.368033      5.370379     -0.855633
  H      -4.029144      4.844984     -1.560694
  H      -2.207716      4.731975      0.134910
  H      -2.684847      5.155600      2.521513
  H      -2.308725     -0.610633      3.905176
  H      -0.673959     -0.977753      3.335362
  H      -2.166637     -0.277514      1.501848
  H      -0.762951      0.825486      1.670091
  H      -7.999520      2.616798      3.070087
  H      -7.735472      2.165995     -1.444209
  H      -5.914814      1.723582     -3.109385
  H      -3.578046      1.360874     -2.299840
  H      -3.064396      1.444481      0.095979
  H      -4.456788     -0.065339      5.669427
  H      -3.690865     -1.286992      6.710224
  H      -5.734885     -0.828702      7.783247
  H      -4.580321      0.181506      8.717436
  H      -7.333041      5.478173      7.475294
  H     -10.885396      4.996974      4.654765
  H     -11.920132      3.086320      3.411564
  H     -10.966158      0.796189      3.641613
  H      -8.987452      0.392060      5.063427
  N      -1.163574      3.372625      4.187847
  N      -0.527478      4.084676      3.593946
97
Coordinates from ORCA-job orca E -6705.995775034902
  N      -2.180182      3.571371      6.614129
  Mo     -2.102058      1.958373      5.461928
  N      -2.816065      0.638635      6.748078
  C      -1.912586      0.194897      7.808203
  C      -0.878954      1.269759      8.111030
  N      -0.319711      1.806099      6.837257
  C       0.200899      3.190207      6.979606
  C      -0.974584      4.165258      7.164377
  C       0.713197      0.894110      6.266646
  C       0.569587      0.879034      4.743144
  N      -0.843483      0.787020      4.481603
  H      -0.727989      5.132260      6.688818
  H      -1.134963      4.376831      8.238179
  H       0.752523      3.415648      6.058762
  H       0.912441      3.254586      7.822546
  H       1.114346      0.015558      4.323800
  H       1.021577      1.789282      4.300643
  H       0.509460     -0.115723      6.645483
  H       1.718263      1.197767      6.602981
  H      -2.450996     -0.037034      8.745799
  H      -1.413862     -0.750853      7.503888
  H      -1.361515      2.103720      8.636444
  H      -0.070750      0.881209      8.754896
  C      -3.408134      3.848324      7.336550
  C      -4.014053      5.214380      7.023938
  O      -4.756262      5.162635      5.786347
  C      -4.221410      5.728823      4.690475
  O      -3.117668      6.241701      4.622842
  C      -5.213531      5.687447      3.550774
  N      -6.477090      5.908927      3.884263
  C      -7.380472      5.944287      2.872069
  N      -7.148215      5.766871      1.585429
  C      -5.854539      5.515630      1.230632
  C      -5.548279      5.289775     -0.133767
  C      -4.250227      5.028010     -0.513515
  C      -3.212717      4.982061      0.448528
  C      -3.475781      5.201341      1.783446
  C      -4.801771      5.474189      2.205085
  C      -1.383614     -0.131112      3.498071
  C      -1.678681      0.510078      2.140751
  O      -2.505503      1.696858      2.183333
  C      -3.689552      1.693665      2.869723
  O      -3.644474      1.689097      4.166444
  C      -4.922735      1.870735      2.171316
  N      -5.996560      2.131157      2.971710
  C      -7.181655      2.307279      2.381982
  N      -7.485176      2.243702      1.087836
  C      -6.429413      2.002178      0.249690
  C      -6.691475      1.958962     -1.141495
  C      -5.673968      1.743905     -2.050946
  C      -4.356480      1.564120     -1.590721
  C      -4.071840      1.600247     -0.233585
  C      -5.088215      1.813238      0.726834
  C      -3.992472     -0.208310      6.628336
  C      -5.049144      0.021446      7.708557
  O      -5.796636      1.239525      7.461827
  C      -6.917511      1.082659      6.721549
  O      -7.297774      0.005302      6.295166
  C      -7.641235      2.393638      6.514324
  N      -7.135782      3.449804      7.137994
  C      -7.768714      4.635204      6.967692
  N      -8.845431      4.870158      6.244563
  C      -9.378006      3.800926      5.588630
  C     -10.519869      4.013249      4.776334
  C     -11.094212      2.959071      4.102069
  C     -10.552568      1.657447      4.220138
  C      -9.437576      1.417189      4.995587
  C      -8.812377      2.483280      5.697118
  H      -3.225591      3.801393      8.430787
  H      -4.168774      3.086857      7.105278
  H      -3.251371      6.002547      6.965817
  H      -4.758650      5.465155      7.791621
  H      -8.414598      6.140178      3.171693
  H      -6.367431      5.312933     -0.852704
  H      -4.020290      4.834983     -1.562054
  H      -2.193166      4.759685      0.129887
  H      -2.674317      5.174162      2.518074
  H      -2.307814     -0.589727      3.886256
  H      -0.672863     -0.959772      3.318783
  H      -2.153179     -0.240476      1.482334
  H      -0.750473      0.861003      1.668609
  H      -8.013418      2.536872      3.054913
  H      -7.723752      2.112811     -1.459838
  H      -5.888905      1.716166     -3.120955
  H      -3.547016      1.402148     -2.305079
  H      -3.042729      1.490275      0.093075
  H      -4.458375     -0.046652      5.646129
  H      -3.698266     -1.276893      6.681712
  H      -5.746710     -0.825586      7.746251
  H      -4.594497      0.172525      8.696337
  H      -7.328427      5.488961      7.490123
  H     -10.913462      5.028101      4.708730
  H     -11.968030      3.124993      3.469812
  H     -11.014143      0.832193      3.675834
  H      -9.015327      0.419025      5.066740
  N      -1.150190      3.389961      4.195426
  N      -0.515750      4.110124      3.609912
97
Coordinates from ORCA-job orca E -6705.995827690383
  N      -2.172860      3.573814      6.619388
  Mo     -2.095180      1.965277      5.458689
  N      -2.818415      0.643806      6.737314
  C      -1.925433      0.196694      7.805369
  C      -0.887185      1.265749      8.113789
  N      -0.321025      1.801612      6.843572
  C       0.206491      3.182743      6.990103
  C      -0.964680      4.165019      7.166893
  C       0.709753      0.886087      6.274770
  C       0.577713      0.885109      4.750361
  N      -0.833676      0.799716      4.478372
  H      -0.712585      5.127340      6.684600
  H      -1.124560      4.385478      8.238917
  H       0.766122      3.405109      6.073263
  H       0.912971      3.242724      7.837647
  H       1.124221      0.025022      4.326635
  H       1.033042      1.799212      4.319653
  H       0.494195     -0.125116      6.643475
  H       1.714495      1.178658      6.622161
  H      -2.472199     -0.028983      8.739577
  H      -1.431166     -0.753261      7.507141
  H      -1.365846      2.101271      8.640355
  H      -0.082990      0.871067      8.758966
  C      -3.398300      3.852845      7.345494
  C      -4.008570      5.215113      7.023720
  O      -4.754738      5.148637      5.789494
  C      -4.228966      5.710386      4.687281
  O      -3.129501      6.231413      4.611457
  C      -5.225723      5.651068      3.551881
  N      -6.491896      5.845258      3.892221
  C      -7.401069      5.866285      2.884829
  N      -7.171397      5.702522      1.596103
  C      -5.874455      5.480947      1.233600
  C      -5.570166      5.274094     -0.134261
  C      -4.269061      5.040513     -0.521941
  C      -3.226897      5.003236      0.435222
  C      -3.487637      5.205706      1.773212
  C      -4.816378      5.451686      2.203104
  C      -1.372907     -0.127104      3.502011
  C      -1.670648      0.503977      2.141056
  O      -2.489511      1.695969      2.179148
  C      -3.676667      1.699058      2.862602
  O      -3.634346      1.701753      4.160130
  C      -4.907771      1.861219      2.159075
  N      -5.990207      2.096824      2.955731
  C      -7.176420      2.249114      2.361619
  N      -7.472520      2.185711      1.065662
  C      -6.407853      1.971104      0.231076
  C      -6.663856      1.926360     -1.161040
  C      -5.638518      1.736334     -2.067249
  C      -4.319001      1.585441     -1.602474
  C      -4.040282      1.622746     -0.244163
  C      -5.064694      1.808984      0.713062
  C      -3.994842     -0.202428      6.606291
  C      -5.058013      0.019609      7.681474
  O      -5.800706      1.242637      7.445121
  C      -6.918544      1.098379      6.697633
  O      -7.297043      0.028594      6.251236
  C      -7.641453      2.413015      6.510293
  N      -7.126155      3.461729      7.138220
  C      -7.756999      4.650448      6.985519
  N      -8.840845      4.895562      6.276580
  C      -9.385013      3.833553      5.618129
  C     -10.537707      4.055912      4.823902
  C     -11.124370      3.009135      4.148622
  C     -10.584044      1.705333      4.246841
  C      -9.458561      1.455522      5.004082
  C      -8.821358      2.513653      5.706913
  H      -3.210253      3.815294      8.438921
  H      -4.158367      3.088162      7.123366
  H      -3.248602      6.005033      6.955880
  H      -4.751541      5.470631      7.791600
  H      -8.437556      6.037285      3.191173
  H      -6.392706      5.289553     -0.849515
  H      -4.040775      4.863997     -1.573785
  H      -2.204968      4.803315      0.109428
  H      -2.682722      5.187071      2.504450
  H      -2.295382     -0.585244      3.895019
  H      -0.660289     -0.955303      3.328091
  H      -2.152073     -0.247552      1.489030
  H      -0.741948      0.846238      1.663298
  H      -8.016835      2.454208      3.032138
  H      -7.698524      2.056439     -1.482314
  H      -5.848969      1.706488     -3.138073
  H      -3.503248      1.443756     -2.314008
  H      -3.010540      1.535313      0.087482
  H      -4.453945     -0.035085      5.621878
  H      -3.700907     -1.271402      6.656108
  H      -5.758391     -0.825692      7.704666
  H      -4.609563      0.157868      8.673908
  H      -7.307792      5.498295      7.510480
  H     -10.930174      5.072151      4.771888
  H     -12.007167      3.182706      3.531029
  H     -11.055496      0.885863      3.702284
  H      -9.037677      0.455853      5.060633
  N      -1.143272      3.405957      4.200543
  N      -0.517632      4.137855      3.620543
97
Coordinates from ORCA-job orca E -6705.995872277485
  N      -2.159905      3.577643      6.633995
  Mo     -2.084235      1.979358      5.455872
  N      -2.824175      0.652159      6.718094
  C      -1.946114      0.193780      7.794113
  C      -0.900480      1.252393      8.115746
  N      -0.322300      1.792107      6.852769
  C       0.216085      3.167711      7.011747
  C      -0.948026      4.160503      7.182070
  C       0.704592      0.872243      6.283948
  C       0.588797      0.893895      4.758671
  N      -0.820367      0.822234      4.471398
  H      -0.686142      5.118246      6.695565
  H      -1.108202      4.387690      8.252482
  H       0.787088      3.389750      6.101752
  H       0.915124      3.216423      7.866219
  H       1.135088      0.037536      4.327482
  H       1.052550      1.812158      4.346433
  H       0.472371     -0.141161      6.636335
  H       1.708668      1.147972      6.647049
  H      -2.504234     -0.028712      8.722251
  H      -1.458293     -0.760274      7.498546
  H      -1.373351      2.088640      8.646395
  H      -0.103202      0.845673      8.762130
  C      -3.383171      3.860662      7.361695
  C      -3.999406      5.216555      7.024573
  O      -4.750056      5.126841      5.794604
  C      -4.238365      5.685133      4.684148
  O      -3.147920      6.223327      4.598074
  C      -5.238705      5.594740      3.553508
  N      -6.508557      5.748397      3.899967
  C      -7.423029      5.744753      2.897132
  N      -7.194162      5.597976      1.606473
  C      -5.892548      5.419267      1.236929
  C      -5.587962      5.236931     -0.134547
  C      -4.282059      5.046431     -0.529615
  C      -3.236016      5.025768      0.423562
  C      -3.496564      5.206362      1.764492
  C      -4.829738      5.412321      2.201940
  C      -1.358050     -0.097588      3.486967
  C      -1.649270      0.544383      2.129769
  O      -2.464324      1.738234      2.180287
  C      -3.657810      1.722845      2.855314
  O      -3.619452      1.735701      4.153049
  C      -4.890084      1.845037      2.147368
  N      -5.984042      2.035901      2.940984
  C      -7.173568      2.142573      2.343633
  N      -7.462208      2.074788      1.046092
  C      -6.386759      1.904995      0.214726
  C      -6.637228      1.852044     -1.178274
  C      -5.602967      1.702151     -2.081688
  C      -4.279848      1.602115     -1.613211
  C      -4.006405      1.647775     -0.254315
  C      -5.039602      1.792654      0.700352
  C      -4.003710     -0.187103      6.565406
  C      -5.075772      0.018038      7.634913
  O      -5.810068      1.250294      7.419843
  C      -6.919903      1.129279      6.656372
  O      -7.292551      0.073766      6.172810
  C      -7.643024      2.448927      6.502556
  N      -7.119226      3.484837      7.144258
  C      -7.750333      4.676794      7.021527
  N      -8.842434      4.936846      6.331189
  C      -9.397455      3.887579      5.661643
  C     -10.563485      4.124972      4.891613
  C     -11.164569      3.090176      4.210267
  C     -10.625474      1.784047      4.278166
  C      -9.486655      1.520310      5.010551
  C      -8.834375      2.565894      5.718325
  H      -3.189749      3.837845      8.454324
  H      -4.141156      3.090439      7.151449
  H      -3.243061      6.008391      6.941417
  H      -4.740096      5.480185      7.791906
  H      -8.462792      5.880552      3.209933
  H      -6.413494      5.236977     -0.846509
  H      -4.053266      4.891025     -1.584711
  H      -2.210336      4.858046      0.091142
  H      -2.688829      5.202240      2.492916
  H      -2.283242     -0.555980      3.873883
  H      -0.646655     -0.926393      3.311288
  H      -2.130995     -0.199059      1.468915
  H      -0.717761      0.888153      1.658308
  H      -8.024644      2.305682      3.012873
  H      -7.675669      1.940251     -1.501587
  H      -5.809324      1.664890     -3.153091
  H      -3.457113      1.492595     -2.322326
  H      -2.975421      1.600107      0.081886
  H      -4.453334     -0.001438      5.580018
  H      -3.713657     -1.257890      6.600259
  H      -5.780442     -0.824081      7.632004
  H      -4.636673      0.131344      8.634614
  H      -7.294693      5.513697      7.558751
  H     -10.955190      5.142517      4.864667
  H     -12.058742      3.274670      3.612384
  H     -11.109148      0.973677      3.730679
  H      -9.066631      0.519102      5.043695
  N      -1.125320      3.433397      4.216176
  N      -0.506712      4.178413      3.645920
97
Coordinates from ORCA-job orca E -6705.995928324971
  N      -2.158765      3.578630      6.636814
  Mo     -2.083554      1.983772      5.454183
  N      -2.825215      0.651841      6.712502
  C      -1.948400      0.190350      7.787735
  C      -0.903371      1.248497      8.113607
  N      -0.322879      1.792076      6.853345
  C       0.215409      3.167080      7.018320
  C      -0.948598      4.159926      7.189312
  C       0.705182      0.874235      6.283994
  C       0.591204      0.900153      4.758723
  N      -0.817538      0.830547      4.469016
  H      -0.685012      5.118051      6.704535
  H      -1.111260      4.385233      8.259615
  H       0.788184      3.392828      6.110335
  H       0.912672      3.212022      7.874449
  H       1.138125      0.045611      4.325054
  H       1.054822      1.820076      4.350332
  H       0.473589     -0.140228      6.634003
  H       1.708444      1.149940      6.649424
  H      -2.507294     -0.034969      8.714695
  H      -1.459698     -0.762670      7.490263
  H      -1.376809      2.083294      8.645958
  H      -0.107036      0.839851      8.759984
  C      -3.385757      3.862056      7.357764
  C      -4.006798      5.214471      7.015418
  O      -4.756204      5.118959      5.784712
  C      -4.248258      5.681745      4.674466
  O      -3.161897      6.228143      4.589259
  C      -5.246848      5.584461      3.542764
  N      -6.518485      5.726328      3.887051
  C      -7.430790      5.721174      2.881990
  N      -7.197908      5.585634      1.591018
  C      -5.894201      5.417252      1.223548
  C      -5.584708      5.245072     -0.148439
  C      -4.276715      5.063974     -0.540954
  C      -3.233656      5.041311      0.415280
  C      -3.498814      5.212264      1.756353
  C      -4.833863      5.410179      2.191162
  C      -1.355618     -0.096207      3.491204
  C      -1.648538      0.538820      2.130906
  O      -2.457952      1.736364      2.178465
  C      -3.652767      1.720998      2.851973
  O      -3.616488      1.737595      4.150229
  C      -4.884569      1.835911      2.142535
  N      -5.981306      2.021444      2.934223
  C      -7.169914      2.122842      2.334406
  N      -7.455907      2.054212      1.036211
  C      -6.378211      1.887898      0.207249
  C      -6.626051      1.832107     -1.186312
  C      -5.589326      1.685861     -2.087526
  C      -4.266585      1.593002     -1.616428
  C      -3.995758      1.641392     -0.257172
  C      -5.031466      1.781917      0.695342
  C      -4.005645     -0.185652      6.555231
  C      -5.076897      0.012621      7.627142
  O      -5.811214      1.247349      7.425030
  C      -6.918171      1.134743      6.656078
  O      -7.287630      0.085072      6.157726
  C      -7.644354      2.454983      6.518897
  N      -7.126551      3.482515      7.178600
  C      -7.762693      4.673455      7.073568
  N      -8.854363      4.940171      6.385433
  C      -9.403311      3.899753      5.697779
  C     -10.569640      4.144419      4.930574
  C     -11.165412      3.118108      4.231795
  C     -10.620659      1.813544      4.279291
  C      -9.481429      1.543076      5.008629
  C      -8.834294      2.579999      5.733755
  H      -3.196050      3.843177      8.451084
  H      -4.139921      3.087941      7.147123
  H      -3.253507      6.008956      6.930171
  H      -4.748950      5.477010      7.781546
  H      -8.472295      5.846434      3.193744
  H      -6.408413      5.244329     -0.862554
  H      -4.043615      4.916748     -1.596336
  H      -2.206397      4.878568      0.084848
  H      -2.693498      5.204944      2.487222
  H      -2.279640     -0.553583      3.882174
  H      -0.643491     -0.925148      3.319601
  H      -2.135759     -0.206322      1.476157
  H      -0.716782      0.875106      1.654531
  H      -8.022586      2.282912      3.001918
  H      -7.664515      1.915030     -1.511219
  H      -5.793513      1.646568     -3.159241
  H      -3.442027      1.486254     -2.323906
  H      -2.965486      1.597529      0.082259
  H      -4.455155      0.007157      5.571265
  H      -3.716600     -1.256957      6.582639
  H      -5.782343     -0.828776      7.618073
  H      -4.636333      0.117054      8.627197
  H      -7.312156      5.503315      7.626053
  H     -10.965083      5.160797      4.919588
  H     -12.059839      3.307821      3.635943
  H     -11.100533      1.009989      3.718691
  H      -9.057487      0.543123      5.026428
  N      -1.127837      3.438602      4.217321
  N      -0.516489      4.184993      3.640931
97
Coordinates from ORCA-job orca E -6705.996053006486
  N      -2.152443      3.581054      6.651934
  Mo     -2.076261      1.998924      5.450850
  N      -2.830677      0.655846      6.691686
  C      -1.964731      0.182891      7.770014
  C      -0.918172      1.235427      8.111522
  N      -0.325431      1.787983      6.860565
  C       0.217527      3.158899      7.042977
  C      -0.943162      4.156638      7.211100
  C       0.703280      0.871860      6.290953
  C       0.602410      0.917771      4.765305
  N      -0.804148      0.857474      4.462088
  H      -0.672688      5.113307      6.727290
  H      -1.109874      4.382013      8.280457
  H       0.800104      3.390962      6.142894
  H       0.906484      3.191678      7.906355
  H       1.150998      0.068615      4.323743
  H       1.070511      1.842665      4.374081
  H       0.463913     -0.145630      6.627178
  H       1.704223      1.138439      6.669505
  H      -2.531680     -0.046503      8.690998
  H      -1.476802     -0.769820      7.470404
  H      -1.392089      2.067768      8.647120
  H      -0.128129      0.818435      8.760355
  C      -3.382636      3.865142      7.366573
  C      -4.015476      5.207649      7.008620
  O      -4.767264      5.087291      5.781443
  C      -4.276909      5.654518      4.665017
  O      -3.205217      6.227934      4.573069
  C      -5.274476      5.521777      3.536123
  N      -6.550299      5.608799      3.882732
  C      -7.463114      5.578801      2.878560
  N      -7.227034      5.471571      1.585804
  C      -5.918471      5.355343      1.215571
  C      -5.604508      5.212281     -0.159052
  C      -4.291687      5.081464     -0.554548
  C      -3.247912      5.078740      0.401211
  C      -3.517204      5.222640      1.744476
  C      -4.857461      5.373224      2.182338
  C      -1.339506     -0.074397      3.487083
  C      -1.629964      0.558881      2.124961
  O      -2.431939      1.760772      2.177021
  C      -3.631888      1.731253      2.842532
  O      -3.603016      1.761126      4.140927
  C      -4.863659      1.806757      2.128379
  N      -5.969901      1.955405      2.915592
  C      -7.158515      2.016364      2.310915
  N      -7.436979      1.938146      1.011329
  C      -6.350611      1.810918      0.187078
  C      -6.590280      1.751349     -1.208129
  C      -5.544746      1.646141     -2.104976
  C      -4.221551      1.600909     -1.628320
  C      -3.958373      1.654240     -0.267824
  C      -5.002962      1.751273      0.680598
  C      -4.012958     -0.174571      6.510516
  C      -5.091295      0.003535      7.578587
  O      -5.817073      1.248156      7.405663
  C      -6.914928      1.166179      6.619865
  O      -7.281250      0.136279      6.080142
  C      -7.638866      2.492324      6.526814
  N      -7.115967      3.496646      7.217183
  C      -7.751519      4.690836      7.156249
  N      -8.848501      4.981456      6.487118
  C      -9.404196      3.965086      5.770055
  C     -10.580031      4.234955      5.026185
  C     -11.183778      3.233000      4.299548
  C     -10.637713      1.928261      4.295340
  C      -9.489672      1.633716      5.001444
  C      -8.834032      2.645473      5.754263
  H      -3.193083      3.861110      8.460011
  H      -4.129349      3.081182      7.164997
  H      -3.268813      6.006690      6.908764
  H      -4.756770      5.474355      7.774065
  H      -8.508300      5.655413      3.193544
  H      -6.428677      5.190984     -0.872359
  H      -4.053842      4.956523     -1.611851
  H      -2.216478      4.950989      0.068139
  H      -2.711631      5.227510      2.475168
  H      -2.264026     -0.531401      3.877666
  H      -0.626421     -0.903287      3.320394
  H      -2.122948     -0.184863      1.473075
  H      -0.696741      0.887945      1.646403
  H      -8.018624      2.144988      2.975718
  H      -7.629811      1.798969     -1.536789
  H      -5.742666      1.603721     -3.177714
  H      -3.390512      1.528094     -2.332699
  H      -2.929081      1.647040      0.077639
  H      -4.454590      0.040634      5.527855
  H      -3.727484     -1.247192      6.517398
  H      -5.801545     -0.833011      7.541627
  H      -4.658677      0.078360      8.584776
  H      -7.294473      5.501721      7.731445
  H     -10.975316      5.251011      5.055472
  H     -12.086285      3.441385      3.722522
  H     -11.124988      1.143877      3.714495
  H      -9.066102      0.633698      4.980731
  N      -1.123236      3.466245      4.230588
  N      -0.529077      4.224024      3.651143
97
Coordinates from ORCA-job orca E -6705.996122841673
  N      -2.148284      3.583199      6.668411
  Mo     -2.070040      2.014428      5.448427
  N      -2.836224      0.659714      6.670920
  C      -1.980731      0.175016      7.751687
  C      -0.933405      1.222349      8.109277
  N      -0.328986      1.784849      6.867899
  C       0.217689      3.151748      7.068345
  C      -0.940213      4.153570      7.234350
  C       0.700904      0.871453      6.297284
  C       0.612838      0.937942      4.771585
  N      -0.791429      0.885932      4.455323
  H      -0.663552      5.109293      6.752187
  H      -1.110926      4.378214      8.302944
  H       0.809704      3.390718      6.176294
  H       0.898396      3.172437      7.938615
  H       1.163788      0.094880      4.321834
  H       1.084429      1.868070      4.397845
  H       0.454643     -0.149222      6.619049
  H       1.699268      1.129227      6.688739
  H      -2.555320     -0.059424      8.666580
  H      -1.493015     -0.776857      7.449169
  H      -1.408417      2.051578      8.648572
  H      -0.149329      0.797214      8.760131
  C      -3.381584      3.866994      7.377217
  C      -4.027045      5.198833      7.004063
  O      -4.781014      5.052291      5.781072
  C      -4.309680      5.623889      4.658340
  O      -3.254513      6.225858      4.559116
  C      -5.305207      5.453789      3.532843
  N      -6.582889      5.484324      3.881989
  C      -7.495779      5.427813      2.879017
  N      -7.258318      5.348626      1.584674
  C      -5.946877      5.286378      1.211486
  C      -5.630120      5.172557     -0.165535
  C      -4.314259      5.094203     -0.564128
  C      -3.269749      5.113792      0.390704
  C      -3.541572      5.230667      1.735913
  C      -4.885543      5.331364      2.177018
  C      -1.323582     -0.050973      3.482769
  C      -1.612482      0.580725      2.119153
  O      -2.408306      1.786050      2.176338
  C      -3.612666      1.741871      2.834552
  O      -3.590862      1.783884      4.132937
  C      -4.843963      1.778029      2.117003
  N      -5.957332      1.888763      2.901287
  C      -7.145553      1.907480      2.293669
  N      -7.418064      1.818915      0.993225
  C      -6.325628      1.732429      0.172004
  C      -6.559321      1.668475     -1.224385
  C      -5.507977      1.605712     -2.118471
  C      -4.185273      1.609832     -1.638344
  C      -3.927645      1.668534     -0.277101
  C      -4.977852      1.720915      0.668832
  C      -4.020145     -0.162844      6.464915
  C      -5.105808     -0.007126      7.528699
  O      -5.821570      1.247566      7.386527
  C      -6.908711      1.199593      6.583090
  O      -7.271643      0.192380      6.000428
  C      -7.627892      2.531469      6.533450
  N      -7.101930      3.509612      7.257961
  C      -7.734670      4.706600      7.239806
  N      -8.832692      5.023239      6.585002
  C      -9.392730      4.033969      5.834693
  C     -10.573142      4.331196      5.108779
  C     -11.182538      3.356565      4.350405
  C     -10.637614      2.052612      4.295800
  C      -9.485413      1.731990      4.983799
  C      -8.823815      2.715447      5.768481
  H      -3.191989      3.877770      8.470543
  H      -4.120405      3.073032      7.184992
  H      -3.287840      6.002818      6.889377
  H      -4.767439      5.469205      7.768941
  H      -8.542521      5.455404      3.197123
  H      -6.454376      5.129337     -0.877796
  H      -4.072871      4.991974     -1.623174
  H      -2.235223      5.023433      0.054735
  H      -2.735450      5.250022      2.465974
  H      -2.248230     -0.508379      3.872882
  H      -0.608952     -0.879189      3.320474
  H      -2.110603     -0.161769      1.469877
  H      -0.678319      0.903844      1.638366
  H      -8.011035      2.004381      2.957011
  H      -7.599270      1.679194     -1.555191
  H      -5.701326      1.559721     -3.191876
  H      -3.350261      1.571987     -2.340911
  H      -2.900142      1.699434      0.072640
  H      -4.454091      0.076596      5.484678
  H      -3.737916     -1.236286      6.449116
  H      -5.820931     -0.837621      7.461549
  H      -4.682302      0.035488      8.540653
  H      -7.273422      5.496040      7.841236
  H     -10.966524      5.346068      5.177522
  H     -12.089304      3.585191      3.787987
  H     -11.130289      1.289695      3.691520
  H      -9.063966      0.732560      4.925645
  N      -1.121434      3.495407      4.244950
  N      -0.546104      4.265085      3.662272
97
Coordinates from ORCA-job orca E -6705.996254340684
  N      -2.159115      3.582663      6.683393
  Mo     -2.074990      2.028771      5.446473
  N      -2.843627      0.656573      6.652896
  C      -1.986819      0.160573      7.725625
  C      -0.947500      1.210192      8.100260
  N      -0.336059      1.789317      6.869255
  C       0.204344      3.155133      7.090934
  C      -0.957516      4.151128      7.263449
  C       0.700715      0.887144      6.295376
  C       0.615175      0.965001      4.770033
  N      -0.788392      0.911986      4.449118
  H      -0.680816      5.112739      6.793376
  H      -1.136293      4.361829      8.333356
  H       0.799922      3.409773      6.205952
  H       0.878960      3.165110      7.965970
  H       1.168719      0.127276      4.313799
  H       1.085138      1.899347      4.405232
  H       0.462354     -0.137678      6.610185
  H       1.696128      1.149706      6.690967
  H      -2.560438     -0.091828      8.636399
  H      -1.490861     -0.782837      7.410066
  H      -1.432574      2.031649      8.642222
  H      -0.166201      0.783514      8.753431
  C      -3.401417      3.862305      7.377686
  C      -4.057434      5.184835      6.992520
  O      -4.809011      5.021325      5.769993
  C      -4.352686      5.606716      4.646865
  O      -3.314863      6.237980      4.549711
  C      -5.339989      5.411028      3.519374
  N      -6.619922      5.396963      3.862662
  C      -7.525771      5.322829      2.854686
  N      -7.280477      5.265132      1.560537
  C      -5.966374      5.238905      1.193742
  C      -5.640614      5.138151     -0.182181
  C      -4.321864      5.092890     -0.574877
  C      -3.282335      5.135609      0.385209
  C      -3.563418      5.240241      1.729756
  C      -4.911577      5.307461      2.164667
  C      -1.314633     -0.031679      3.479867
  C      -1.600337      0.596659      2.113240
  O      -2.392047      1.804182      2.172772
  C      -3.599137      1.747523      2.823433
  O      -3.589223      1.803436      4.121068
  C      -4.828910      1.753839      2.100348
  N      -5.947896      1.853984      2.878197
  C      -7.132657      1.851644      2.264463
  N      -7.398269      1.745266      0.963812
  C      -6.301129      1.672220      0.148586
  C      -6.525620      1.606138     -1.249662
  C      -5.467874      1.565925     -2.137720
  C      -4.148177      1.595477     -1.650581
  C      -3.899212      1.658209     -0.287891
  C      -4.956214      1.686857      0.652428
  C      -4.026768     -0.161922      6.430698
  C      -5.108847     -0.028328      7.500896
  O      -5.821532      1.231294      7.390669
  C      -6.911414      1.207572      6.589996
  O      -7.287075      0.215053      5.991081
  C      -7.617264      2.547408      6.571648
  N      -7.083392      3.500688      7.322775
  C      -7.703305      4.704408      7.334998
  N      -8.797185      5.049493      6.688036
  C      -9.364743      4.086946      5.909215
  C     -10.540667      4.415590      5.189525
  C     -11.154498      3.470542      4.398543
  C     -10.619171      2.164794      4.304532
  C      -9.473183      1.812893      4.987788
  C      -8.806797      2.765821      5.805668
  H      -3.220718      3.881711      8.472627
  H      -4.130058      3.058389      7.186780
  H      -3.323925      5.992933      6.869547
  H      -4.799239      5.456051      7.755688
  H      -8.574288      5.313882      3.167261
  H      -6.460497      5.073465     -0.897905
  H      -4.070416      4.997263     -1.632330
  H      -2.244487      5.067503      0.054843
  H      -2.760512      5.271673      2.462964
  H      -2.240172     -0.488972      3.868015
  H      -0.598335     -0.859459      3.324195
  H      -2.102298     -0.148533      1.469907
  H      -0.665803      0.913514      1.629337
  H      -8.001156      1.948461      2.923701
  H      -7.563723      1.602984     -1.586373
  H      -5.654280      1.519300     -3.212355
  H      -3.309179      1.578176     -2.349450
  H      -2.874491      1.710879      0.066647
  H      -4.463921      0.100356      5.457916
  H      -3.745076     -1.234618      6.388502
  H      -5.826391     -0.855152      7.417633
  H      -4.683049     -0.009864      8.512683
  H      -7.232912      5.473150      7.955800
  H     -10.924953      5.431453      5.287696
  H     -12.058046      3.722924      3.841490
  H     -11.117141      1.425343      3.675962
  H      -9.062592      0.810935      4.903007
  N      -1.134358      3.521203      4.259430
  N      -0.575023      4.294717      3.665915
97
Coordinates from ORCA-job orca E -6705.996362778618
  N      -2.159174      3.583288      6.709591
  Mo     -2.069812      2.051431      5.445788
  N      -2.856361      0.661788      6.624141
  C      -2.007174      0.144298      7.691391
  C      -0.970457      1.187127      8.092910
  N      -0.342974      1.784586      6.877973
  C       0.199464      3.144394      7.128945
  C      -0.960376      4.142988      7.303241
  C       0.697267      0.889567      6.300657
  C       0.623950      0.991475      4.775818
  N      -0.777428      0.945617      4.442492
  H      -0.676921      5.107596      6.843580
  H      -1.146586      4.343759      8.373580
  H       0.806801      3.412356      6.256147
  H       0.862326      3.136093      8.012798
  H       1.179263      0.160296      4.310027
  H       1.098040      1.930850      4.430011
  H       0.455683     -0.139704      6.598209
  H       1.689383      1.145153      6.708869
  H      -2.585919     -0.125503      8.593929
  H      -1.508280     -0.792766      7.361601
  H      -1.462443      2.001306      8.639396
  H      -0.197599      0.750406      8.749425
  C      -3.407373      3.861919      7.394072
  C      -4.074721      5.172064      6.988220
  O      -4.829739      4.978237      5.772488
  C      -4.401259      5.572636      4.642229
  O      -3.388435      6.241721      4.536226
  C      -5.384729      5.333365      3.520981
  N      -6.661216      5.252558      3.869553
  C      -7.567022      5.145433      2.865099
  N      -7.325817      5.115467      1.568877
  C      -6.013836      5.149991      1.196586
  C      -5.691114      5.073482     -0.181610
  C      -4.373972      5.086005     -0.580672
  C      -3.332176      5.164863      0.375326
  C      -3.610855      5.247855      1.722176
  C      -4.958789      5.257185      2.163634
  C      -1.296779      0.005382      3.465955
  C      -1.570379      0.641614      2.099971
  O      -2.361078      1.849097      2.169920
  C      -3.571755      1.772053      2.811118
  O      -3.575401      1.846786      4.106934
  C      -4.799030      1.726184      2.083692
  N      -5.923590      1.784151      2.857658
  C      -7.105264      1.724807      2.241716
  N      -7.362921      1.592215      0.941670
  C      -6.261843      1.566687      0.129212
  C      -6.478389      1.487112     -1.269820
  C      -5.417099      1.500484     -2.154663
  C      -4.101926      1.598621     -1.664388
  C      -3.860231      1.674770     -0.301037
  C      -4.920559      1.647839      0.636347
  C      -4.040840     -0.145067      6.371607
  C      -5.126927     -0.042518      7.440601
  O      -5.828962      1.225968      7.372665
  C      -6.912498      1.242714      6.563030
  O      -7.294382      0.276754      5.926415
  C      -7.602772      2.590628      6.589910
  N      -7.061512      3.508926      7.378219
  C      -7.666721      4.718624      7.433630
  N      -8.755719      5.100194      6.798930
  C      -9.331488      4.174301      5.982501
  C     -10.503757      4.542024      5.275805
  C     -11.123444      3.636633      4.444572
  C     -10.598324      2.331585      4.296582
  C      -9.458263      1.940809      4.968686
  C      -8.785690      2.852790      5.827286
  H      -3.230189      3.898671      8.489158
  H      -4.126795      3.046916      7.214501
  H      -3.347255      5.982413      6.845498
  H      -4.814165      5.452788      7.750288
  H      -8.612346      5.081361      3.181270
  H      -6.511304      4.977957     -0.893550
  H      -4.121414      5.008245     -1.639478
  H      -2.294032      5.140195      0.040356
  H      -2.805412      5.302988      2.451314
  H      -2.227732     -0.449998      3.843434
  H      -0.582125     -0.824384      3.314537
  H      -2.070708     -0.100634      1.451903
  H      -0.632954      0.958995      1.622246
  H      -7.977550      1.794835      2.899901
  H      -7.514176      1.434338     -1.609525
  H      -5.597872      1.443782     -3.229791
  H      -3.261908      1.626987     -2.361847
  H      -2.840735      1.783627      0.055387
  H      -4.474260      0.151664      5.407236
  H      -3.762903     -1.216765      6.293805
  H      -5.849802     -0.860601      7.323625
  H      -4.708663     -0.064472      8.455450
  H      -7.187925      5.457831      8.083622
  H     -10.878868      5.556434      5.415347
  H     -12.024473      3.918923      3.898142
  H     -11.102124      1.623495      3.637351
  H      -9.059631      0.937859      4.847496
  N      -1.131207      3.561100      4.285397
  N      -0.595267      4.345154      3.684175
97
Coordinates from ORCA-job orca E -6705.996594549134
  N      -2.155229      3.583539      6.715910
  Mo     -2.064228      2.058416      5.445770
  N      -2.867272      0.668017      6.613094
  C      -2.018267      0.136767      7.673841
  C      -0.980844      1.172689      8.088663
  N      -0.345372      1.775247      6.880835
  C       0.201887      3.131312      7.141842
  C      -0.954445      4.134748      7.315375
  C       0.693305      0.878638      6.302271
  C       0.622998      0.984864      4.777243
  N      -0.778038      0.941383      4.441939
  H      -0.665773      5.101464      6.863547
  H      -1.143300      4.329670      8.386559
  H       0.815449      3.399926      6.273491
  H       0.859608      3.116157      8.029368
  H       1.175786      0.151677      4.311409
  H       1.102121      1.922697      4.433674
  H       0.447753     -0.150692      6.595507
  H       1.685815      1.129834      6.711980
  H      -2.596565     -0.143247      8.573696
  H      -1.520997     -0.797042      7.332151
  H      -1.476349      1.984556      8.635494
  H      -0.213210      0.730777      8.747648
  C      -3.404348      3.866892      7.398710
  C      -4.062719      5.178730      6.980955
  O      -4.821094      4.980710      5.768004
  C      -4.397627      5.574721      4.635069
  O      -3.387919      6.248319      4.526263
  C      -5.381723      5.329890      3.515825
  N      -6.657310      5.243094      3.868466
  C      -7.564496      5.125342      2.867214
  N      -7.326524      5.086650      1.570186
  C      -6.016774      5.127355      1.193969
  C      -5.699548      5.039743     -0.184321
  C      -4.384578      5.057403     -0.588973
  C      -3.339319      5.156993      0.361929
  C      -3.613719      5.251955      1.709540
  C      -4.959780      5.251124      2.157085
  C      -1.293437      0.019981      3.446157
  C      -1.548448      0.675952      2.085827
  O      -2.348780      1.877465      2.163923
  C      -3.558812      1.795649      2.803292
  O      -3.567137      1.877399      4.096746
  C      -4.784720      1.736302      2.072626
  N      -5.910893      1.780716      2.843297
  C      -7.090620      1.696850      2.225987
  N      -7.342598      1.548134      0.926604
  C      -6.239534      1.541096      0.115652
  C      -6.449230      1.449897     -1.283150
  C      -5.385899      1.483567     -2.165089
  C      -4.074393      1.612243     -1.672119
  C      -3.838816      1.697628     -0.308038
  C      -4.901618      1.650723      0.625990
  C      -4.053832     -0.134508      6.359474
  C      -5.135626     -0.031776      7.432756
  O      -5.839186      1.235587      7.373355
  C      -6.934975      1.250530      6.580144
  O      -7.329026      0.281786      5.955175
  C      -7.621313      2.599189      6.610220
  N      -7.071510      3.518197      7.391999
  C      -7.671517      4.730102      7.448896
  N      -8.766471      5.112289      6.823208
  C      -9.351432      4.185204      6.013708
  C     -10.527422      4.553952      5.313432
  C     -11.150215      3.650511      4.482690
  C     -10.624993      2.345699      4.328761
  C      -9.484269      1.952271      4.997821
  C      -8.809042      2.862138      5.856127
  H      -3.229444      3.909026      8.493845
  H      -4.127267      3.054124      7.224186
  H      -3.328236      5.981242      6.830452
  H      -4.799161      5.474755      7.740641
  H      -8.608821      5.060388      3.183659
  H      -6.522149      4.933344     -0.891861
  H      -4.135164      4.970930     -1.647776
  H      -2.302324      5.142635      0.023587
  H      -2.805788      5.324860      2.433644
  H      -2.233864     -0.430794      3.805233
  H      -0.585432     -0.814986      3.291436
  H      -2.035353     -0.059598      1.419939
  H      -0.606886      1.007217      1.626281
  H      -7.965019      1.761795      2.882894
  H      -7.481955      1.373329     -1.626765
  H      -5.562140      1.417767     -3.240469
  H      -3.233869      1.658738     -2.367866
  H      -2.822709      1.835219      0.047808
  H      -4.490596      0.166197      5.397551
  H      -3.779386     -1.206825      6.277229
  H      -5.860135     -0.848771      7.317229
  H      -4.713281     -0.056658      8.445769
  H      -7.184937      5.469016      8.093660
  H     -10.902147      5.568203      5.455209
  H     -12.052600      3.935440      3.939880
  H     -11.129339      1.640378      3.666848
  H      -9.088320      0.948303      4.876861
  N      -1.111385      3.568657      4.295864
  N      -0.575605      4.352038      3.694010
97
Coordinates from ORCA-job orca E -6705.996892933867
  N      -2.164355      3.579389      6.732747
  Mo     -2.064679      2.068085      5.446099
  N      -2.875149      0.662963      6.588176
  C      -2.024840      0.113675      7.640267
  C      -0.994005      1.145750      8.079299
  N      -0.353731      1.768275      6.884418
  C       0.191557      3.120669      7.166826
  C      -0.965763      4.120923      7.346005
  C       0.689247      0.882043      6.296376
  C       0.623901      1.011197      4.772806
  N      -0.774901      0.961052      4.430738
  H      -0.674452      5.095583      6.913102
  H      -1.160366      4.299060      8.419399
  H       0.811180      3.398911      6.305231
  H       0.844261      3.096006      8.057912
  H       1.185413      0.189608      4.296476
  H       1.096105      1.958067      4.445787
  H       0.444548     -0.151947      6.572614
  H       1.680158      1.129035      6.712370
  H      -2.602407     -0.188106      8.533583
  H      -1.523519     -0.810707      7.279405
  H      -1.499255      1.946611      8.633762
  H      -0.229002      0.697719      8.737208
  C      -3.414912      3.865443      7.412907
  C      -4.073013      5.170759      6.975305
  O      -4.839599      4.949865      5.772548
  C      -4.437876      5.552268      4.637619
  O      -3.442710      6.246601      4.522068
  C      -5.423306      5.289018      3.524831
  N      -6.692843      5.160773      3.888051
  C      -7.603935      5.019312      2.893824
  N      -7.374904      4.996118      1.594184
  C      -6.070101      5.084701      1.207110
  C      -5.761595      5.013906     -0.174381
  C      -4.450931      5.073617     -0.589289
  C      -3.401643      5.205322      0.353660
  C      -3.667654      5.288184      1.703709
  C      -5.009543      5.236344      2.162512
  C      -1.277473      0.038071      3.431314
  C      -1.534698      0.696254      2.072499
  O      -2.342476      1.892721      2.157010
  C      -3.552226      1.803156      2.794097
  O      -3.564202      1.893945      4.086463
  C      -4.770158      1.714398      2.053113
  N      -5.904248      1.734528      2.810311
  C      -7.073890      1.604933      2.180864
  N      -7.305707      1.430285      0.881278
  C      -6.194171      1.453622      0.081677
  C      -6.382804      1.337609     -1.317555
  C      -5.310939      1.400147     -2.187192
  C      -4.010728      1.583360     -1.680782
  C      -3.795508      1.691851     -0.315022
  C      -4.867296      1.615893      0.605976
  C      -4.065133     -0.133443      6.328448
  C      -5.146783     -0.038154      7.402640
  O      -5.833924      1.238964      7.362260
  C      -6.947654      1.276371      6.594751
  O      -7.371083      0.319546      5.970325
  C      -7.613180      2.634221      6.648247
  N      -7.061788      3.526772      7.459490
  C      -7.649444      4.743423      7.540455
  N      -8.732086      5.154274      6.911022
  C      -9.317134      4.254591      6.071272
  C     -10.479620      4.653937      5.365413
  C     -11.097530      3.779453      4.499688
  C     -10.580927      2.475004      4.315372
  C      -9.455767      2.051625      4.991731
  C      -8.787802      2.929881      5.886794
  H      -3.240766      3.922498      8.506923
  H      -4.136098      3.049139      7.250146
  H      -3.336898      5.967314      6.804032
  H      -4.802611      5.486539      7.733305
  H      -8.643533      4.915647      3.216828
  H      -6.586847      4.887162     -0.875386
  H      -4.207937      4.999942     -1.650459
  H      -2.367623      5.234055      0.006726
  H      -2.856162      5.392722      2.421087
  H      -2.217301     -0.420273      3.783097
  H      -0.562079     -0.790871      3.277604
  H      -2.018127     -0.036538      1.401357
  H      -0.595848      1.037790      1.615383
  H      -7.957191      1.655480      2.825740
  H      -7.406991      1.215858     -1.673431
  H      -5.471338      1.313665     -3.263626
  H      -3.164707      1.654108     -2.367182
  H      -2.789526      1.874067      0.050329
  H      -4.502028      0.177371      5.369297
  H      -3.795046     -1.206299      6.237144
  H      -5.880623     -0.844681      7.271678
  H      -4.726169     -0.086191      8.415606
  H      -7.164644      5.459394      8.212745
  H     -10.847777      5.667331      5.528954
  H     -11.987099      4.089936      3.949329
  H     -11.077037      1.795601      3.620822
  H      -9.068072      1.046729      4.851712
  N      -1.121532      3.596791      4.306350
  N      -0.609110      4.393439      3.702339
97
Coordinates from ORCA-job orca E -6705.996804477555
  N      -2.187929      3.576765      6.765082
  Mo     -2.060706      2.086955      5.455821
  N      -2.880715      0.657436      6.551183
  C      -2.034329      0.082778      7.596057
  C      -1.017396      1.110428      8.076885
  N      -0.369162      1.765540      6.903993
  C       0.167107      3.114694      7.219651
  C      -0.997083      4.106736      7.405115
  C       0.685054      0.897818      6.305030
  C       0.634361      1.063285      4.784485
  N      -0.759503      1.001307      4.425524
  H      -0.702833      5.094033      7.002358
  H      -1.204882      4.258589      8.480528
  H       0.796400      3.409849      6.369903
  H       0.811223      3.078084      8.116838
  H       1.214248      0.262019      4.295158
  H       1.094766      2.024873      4.486209
  H       0.441377     -0.143474      6.552313
  H       1.670982      1.138607      6.736083
  H      -2.616008     -0.252946      8.474481
  H      -1.523343     -0.825635      7.209677
  H      -1.538775      1.892487      8.643719
  H      -0.256972      0.652915      8.733648
  C      -3.449590      3.856554      7.429388
  C      -4.114908      5.145738      6.952978
  O      -4.869223      4.876265      5.750645
  C      -4.495055      5.487010      4.611302
  O      -3.530847      6.223639      4.490263
  C      -5.468649      5.175828      3.498872
  N      -6.732167      5.000576      3.864300
  C      -7.636670      4.811649      2.871531
  N      -7.406155      4.780227      1.572422
  C      -6.107481      4.927647      1.182693
  C      -5.799845      4.867514     -0.199400
  C      -4.495219      4.995884     -0.618355
  C      -3.453504      5.193414      0.320918
  C      -3.720040      5.269586      1.671068
  C      -5.054724      5.140256      2.135405
  C      -1.240228      0.087040      3.407800
  C      -1.498568      0.759683      2.055448
  O      -2.324273      1.943375      2.159877
  C      -3.535151      1.825364      2.790786
  O      -3.548421      1.926256      4.078807
  C      -4.748717      1.685665      2.051584
  N      -5.875051      1.638321      2.816998
  C      -7.041816      1.444298      2.198179
  N      -7.273464      1.268484      0.899520
  C      -6.171379      1.366638      0.089603
  C      -6.364868      1.253614     -1.308577
  C      -5.307377      1.389561     -2.186619
  C      -4.015860      1.649268     -1.689646
  C      -3.795349      1.755585     -0.325266
  C      -4.850706      1.601746      0.603339
  C      -4.073817     -0.128024      6.273128
  C      -5.162148     -0.053626      7.340480
  O      -5.821811      1.237723      7.330269
  C      -6.954458      1.313458      6.594502
  O      -7.411548      0.382477      5.954556
  C      -7.591460      2.681537      6.694652
  N      -7.051487      3.518303      7.570450
  C      -7.625199      4.736495      7.703233
  N      -8.680717      5.200245      7.063942
  C      -9.252001      4.357824      6.157533
  C     -10.386996      4.812731      5.440389
  C     -10.988430      3.995515      4.507352
  C     -10.480762      2.697583      4.263290
  C      -9.383643      2.221388      4.950089
  C      -8.736809      3.037272      5.915645
  H      -3.289053      3.935544      8.523241
  H      -4.159858      3.029795      7.273113
  H      -3.383504      5.941725      6.762536
  H      -4.852115      5.482499      7.695258
  H      -8.673879      4.681907      3.192080
  H      -6.620827      4.698420     -0.896564
  H      -4.253676      4.930315     -1.679977
  H      -2.424285      5.287740     -0.029402
  H      -2.916052      5.436553      2.384455
  H      -2.179838     -0.385061      3.743118
  H      -0.513307     -0.731263      3.249989
  H      -1.970476      0.036925      1.365979
  H      -0.563854      1.126542      1.609523
  H      -7.919793      1.424246      2.853705
  H      -7.381405      1.069596     -1.659287
  H      -5.472243      1.302947     -3.262701
  H      -3.183098      1.779984     -2.382123
  H      -2.799773      2.000356      0.033143
  H      -4.504351      0.204019      5.317650
  H      -3.808535     -1.200620      6.163761
  H      -5.907162     -0.843190      7.173439
  H      -4.753085     -0.143724      8.355459
  H      -7.155204      5.404074      8.434360
  H     -10.749150      5.820038      5.649329
  H     -11.854624      4.350952      3.945893
  H     -10.957733      2.067503      3.510616
  H      -9.003244      1.220056      4.767286
  N      -1.122525      3.647008      4.341452
  N      -0.638359      4.465439      3.745230
97
Coordinates from ORCA-job orca E -6705.997196682109
  N      -2.200395      3.574503      6.727995
  Mo     -2.068818      2.056498      5.452037
  N      -2.874596      0.645739      6.576868
  C      -2.025274      0.096718      7.634485
  C      -1.009833      1.136341      8.090858
  N      -0.372643      1.770726      6.902085
  C       0.157736      3.129519      7.185529
  C      -1.011258      4.116866      7.361487
  C       0.683361      0.895579      6.316076
  C       0.628729      1.029770      4.793681
  N      -0.765687      0.956583      4.439530
  H      -0.722382      5.101391      6.947634
  H      -1.217867      4.280494      8.435604
  H       0.777741      3.410310      6.324359
  H       0.810501      3.116130      8.077217
  H       1.211452      0.220647      4.320863
  H       1.085659      1.986544      4.474383
  H       0.443588     -0.141424      6.584500
  H       1.669708      1.148402      6.739334
  H      -2.606573     -0.220752      8.519834
  H      -1.513920     -0.818830      7.266491
  H      -1.528147      1.926850      8.648842
  H      -0.243491      0.692625      8.750069
  C      -3.462658      3.855867      7.389605
  C      -4.116183      5.156352      6.925719
  O      -4.852640      4.912184      5.705521
  C      -4.450450      5.524985      4.576925
  O      -3.470531      6.243703      4.473925
  C      -5.424990      5.251585      3.453225
  N      -6.694482      5.116052      3.811908
  C      -7.600357      4.957297      2.814429
  N      -7.364962      4.919161      1.517098
  C      -6.061473      5.034933      1.133122
  C      -5.751068      4.982416     -0.248254
  C      -4.442359      5.087203     -0.662444
  C      -3.399791      5.248540      0.281561
  C      -3.668475      5.314030      1.631685
  C      -5.006752      5.213442      2.090968
  C      -1.244321      0.037776      3.425884
  C      -1.501719      0.701355      2.070526
  O      -2.332643      1.882275      2.157493
  C      -3.546380      1.778620      2.788026
  O      -3.555331      1.868969      4.078003
  C      -4.759662      1.678159      2.043639
  N      -5.890358      1.663107      2.805100
  C      -7.061357      1.521795      2.179157
  N      -7.294710      1.378610      0.877290
  C      -6.185631      1.435870      0.073064
  C      -6.380282      1.341786     -1.326289
  C      -5.314431      1.428152     -2.200510
  C      -4.013461      1.618391     -1.697165
  C      -3.792774      1.707538     -0.331590
  C      -4.857196      1.605414      0.593259
  C      -4.064635     -0.154740      6.329547
  C      -5.142922     -0.054467      7.405856
  O      -5.816496      1.229041      7.369819
  C      -6.968666      1.269221      6.663414
  O      -7.431859      0.313292      6.065568
  C      -7.619996      2.632513      6.740842
  N      -7.079414      3.491986      7.594176
  C      -7.661830      4.708484      7.705081
  N      -8.721838      5.152183      7.059575
  C      -9.291983      4.287283      6.173860
  C     -10.429842      4.722452      5.449181
  C     -11.038910      3.877398      4.546298
  C     -10.533129      2.572947      4.336839
  C      -9.427644      2.119037      5.025793
  C      -8.774466      2.962462      5.963037
  H      -3.307987      3.919146      8.485303
  H      -4.179234      3.038270      7.215282
  H      -3.380511      5.954238      6.762298
  H      -4.865219      5.480765      7.661939
  H      -8.642426      4.860585      3.131259
  H      -6.573433      4.840885     -0.949911
  H      -4.202508      5.027100     -1.724597
  H      -2.367573      5.320850     -0.065176
  H      -2.864631      5.455449      2.349830
  H      -2.181216     -0.436719      3.765084
  H      -0.514043     -0.778097      3.270289
  H      -1.965622     -0.025645      1.380052
  H      -0.565960      1.071166      1.628414
  H      -7.943405      1.519448      2.829714
  H      -7.403316      1.209329     -1.681537
  H      -5.479791      1.356149     -3.277555
  H      -3.171143      1.705660     -2.385189
  H      -2.786583      1.892938      0.032319
  H      -4.502109      0.143855      5.366286
  H      -3.793379     -1.228571      6.253644
  H      -5.883537     -0.853987      7.271290
  H      -4.717652     -0.110762      8.416701
  H      -7.194042      5.394879      8.418627
  H     -10.792536      5.734628      5.632236
  H     -11.910030      4.216008      3.982137
  H     -11.016418      1.919557      3.608357
  H      -9.043967      1.115383      4.864331
  N      -1.120480      3.596967      4.310812
  N      -0.609506      4.405689      3.723912
97
Coordinates from ORCA-job orca E -6705.997212990106
  N      -2.203902      3.582790      6.720291
  Mo     -2.092841      2.065549      5.438952
  N      -2.880568      0.651985      6.577889
  C      -2.026236      0.110317      7.632754
  C      -1.006071      1.152745      8.072091
  N      -0.377931      1.783513      6.875852
  C       0.153643      3.142283      7.153852
  C      -1.012309      4.127145      7.343136
  C       0.674027      0.909580      6.284093
  C       0.607250      1.042590      4.762346
  N      -0.790595      0.977243      4.417900
  H      -0.728430      5.109830      6.923293
  H      -1.209769      4.291458      8.418369
  H       0.762475      3.426475      6.286915
  H       0.815082      3.126944      8.038776
  H       1.183199      0.232561      4.283676
  H       1.065213      1.998207      4.440272
  H       0.439873     -0.127631      6.558075
  H       1.662433      1.166232      6.700601
  H      -2.603810     -0.198445      8.523264
  H      -1.516176     -0.808001      7.269971
  H      -1.515792      1.946779      8.632354
  H      -0.233837      0.710363      8.725100
  C      -3.457639      3.867006      7.393103
  C      -4.118299      5.168383      6.951011
  O      -4.868920      4.938287      5.739726
  C      -4.464721      5.548018      4.611503
  O      -3.464351      6.235801      4.499466
  C      -5.433177      5.266764      3.487347
  N      -6.705432      5.136743      3.836400
  C      -7.603740      4.970462      2.833451
  N      -7.357148      4.923726      1.537973
  C      -6.047725      5.023680      1.165690
  C      -5.718997      4.940462     -0.210732
  C      -4.402766      5.014446     -0.609076
  C      -3.368799      5.165956      0.346195
  C      -3.653460      5.257501      1.691301
  C      -5.000669      5.197581      2.132300
  C      -1.278329      0.057883      3.409969
  C      -1.541865      0.724563      2.058284
  O      -2.364694      1.909170      2.146072
  C      -3.577217      1.800406      2.779941
  O      -3.586421      1.866426      4.076305
  C      -4.785674      1.699191      2.027527
  N      -5.929555      1.674130      2.771411
  C      -7.086709      1.526016      2.122200
  N      -7.298552      1.380866      0.816138
  C      -6.177709      1.440296      0.032960
  C      -6.347999      1.336005     -1.369415
  C      -5.265500      1.418978     -2.224638
  C      -3.974439      1.611225     -1.698628
  C      -3.778074      1.709803     -0.329064
  C      -4.860498      1.617464      0.576817
  C      -4.068196     -0.152923      6.329458
  C      -5.140756     -0.060916      7.413501
  O      -5.815791      1.223058      7.386814
  C      -6.962271      1.266077      6.671957
  O      -7.428281      0.308014      6.080337
  C      -7.619145      2.627679      6.757816
  N      -7.084018      3.484525      7.617781
  C      -7.669080      4.701034      7.729737
  N      -8.724497      5.146604      7.079188
  C      -9.286975      4.286459      6.184916
  C     -10.418989      4.725505      5.454528
  C     -11.023416      3.885030      4.546423
  C     -10.519852      2.579456      4.337625
  C      -9.418857      2.121494      5.031350
  C      -8.768153      2.962161      5.973610
  H      -3.289387      3.923433      8.487672
  H      -4.175708      3.049991      7.221964
  H      -3.386987      5.970390      6.786146
  H      -4.858518      5.478984      7.699995
  H      -8.645438      4.852452      3.148867
  H      -6.532752      4.795487     -0.921453
  H      -4.148310      4.935108     -1.667308
  H      -2.330507      5.201029      0.012218
  H      -2.854068      5.380804      2.419992
  H      -2.209096     -0.421357      3.758147
  H      -0.547752     -0.755801      3.246705
  H      -2.012334     -0.005209      1.374936
  H      -0.605460      1.084017      1.609034
  H      -7.980649      1.539408      2.752143
  H      -7.365894      1.200069     -1.739820
  H      -5.410850      1.340629     -3.303525
  H      -3.118128      1.691750     -2.371994
  H      -2.777705      1.886454      0.054855
  H      -4.511721      0.151077      5.371328
  H      -3.791628     -1.224323      6.242702
  H      -5.881651     -0.860160      7.280871
  H      -4.709538     -0.121925      8.421563
  H      -7.206013      5.385416      8.447073
  H     -10.779329      5.738238      5.637550
  H     -11.892659      4.224258      3.981280
  H     -11.005381      1.926628      3.611186
  H      -9.038390      1.117095      4.870249
  N      -1.158916      3.604672      4.292781
  N      -0.644517      4.411424      3.704119
97
Coordinates from ORCA-job orca E -6705.997167107078
  N      -2.227024      3.573283      6.731449
  Mo     -2.090635      2.065298      5.443877
  N      -2.885810      0.642346      6.566270
  C      -2.039126      0.097125      7.624184
  C      -1.030783      1.143946      8.081481
  N      -0.390816      1.784350      6.896164
  C       0.128999      3.145458      7.187326
  C      -1.045845      4.123135      7.369873
  C       0.673420      0.918701      6.314689
  C       0.622463      1.056386      4.792700
  N      -0.772197      0.985444      4.433225
  H      -0.763641      5.109394      6.957293
  H      -1.256386      4.280498      8.443542
  H       0.744727      3.439605      6.329041
  H       0.780224      3.127984      8.079640
  H       1.206631      0.250319      4.317379
  H       1.080659      2.014934      4.478809
  H       0.443125     -0.120805      6.583397
  H       1.655027      1.180834      6.743577
  H      -2.623541     -0.222770      8.506056
  H      -1.518071     -0.814232      7.259346
  H      -1.552697      1.932589      8.637819
  H      -0.264558      0.703180      8.742501
  C      -3.495460      3.842700      7.384293
  C      -4.164453      5.137067      6.930625
  O      -4.897196      4.893694      5.708566
  C      -4.495012      5.509142      4.579745
  O      -3.509701      6.219487      4.477332
  C      -5.472198      5.244558      3.457394
  N      -6.744134      5.117084      3.810429
  C      -7.648806      4.978297      2.808863
  N      -7.412048      4.957593      1.511737
  C      -6.105802      5.048092      1.133897
  C      -5.790422      4.986336     -0.245908
  C      -4.477877      5.051268     -0.654347
  C      -3.434285      5.172814      0.295079
  C      -3.707274      5.242549      1.644773
  C      -5.050804      5.193236      2.096651
  C      -1.245285      0.079649      3.404205
  C      -1.487271      0.763774      2.055912
  O      -2.326529      1.936757      2.151121
  C      -3.542553      1.794998      2.772656
  O      -3.565111      1.871813      4.064308
  C      -4.749830      1.637835      2.027359
  N      -5.882637      1.554279      2.785509
  C      -7.040149      1.353244      2.153028
  N      -7.261731      1.203891      0.848387
  C      -6.154992      1.323910      0.050594
  C      -6.339025      1.229496     -1.351103
  C      -5.273650      1.375799     -2.219760
  C      -3.986226      1.623315     -1.709330
  C      -3.775519      1.715187     -0.341462
  C      -4.839648      1.558253      0.578135
  C      -4.070001     -0.158724      6.296205
  C      -5.145711     -0.088500      7.376419
  O      -5.809493      1.200321      7.379608
  C      -6.955514      1.270209      6.667814
  O      -7.430510      0.333600      6.050170
  C      -7.592177      2.637879      6.785663
  N      -7.068540      3.450418      7.694093
  C      -7.640519      4.668443      7.844666
  N      -8.676296      5.154147      7.189823
  C      -9.226564      4.339864      6.244956
  C     -10.338827      4.821011      5.510555
  C     -10.926718      4.029270      4.549904
  C     -10.426746      2.730631      4.290717
  C      -9.348449      2.229669      4.990668
  C      -8.714896      3.020491      5.986785
  H      -3.343673      3.900297      8.481357
  H      -4.201177      3.016655      7.203967
  H      -3.439136      5.945855      6.771803
  H      -4.917639      5.443452      7.669603
  H      -8.689108      4.871058      3.125007
  H      -6.611730      4.861833     -0.951798
  H      -4.232798      4.986763     -1.715823
  H      -2.398315      5.196638     -0.046050
  H      -2.900823      5.335510      2.368092
  H      -2.182305     -0.401885      3.731492
  H      -0.514153     -0.733740      3.242255
  H      -1.936327      0.035936      1.355863
  H      -0.546577      1.138612      1.628542
  H      -7.924555      1.316598      2.799789
  H      -7.354389      1.054447     -1.709914
  H      -5.430732      1.305649     -3.297570
  H      -3.145147      1.756720     -2.393747
  H      -2.780692      1.940677      0.029651
  H      -4.510569      0.166163      5.343809
  H      -3.791976     -1.227648      6.186663
  H      -5.891331     -0.878696      7.219476
  H      -4.721801     -0.179373      8.385211
  H      -7.187735      5.312768      8.604883
  H     -10.695070      5.827588      5.731189
  H     -11.781041      4.400810      3.982661
  H     -10.901503      2.116081      3.524841
  H      -8.975206      1.228550      4.795560
  N      -1.150789      3.614977      4.319712
  N      -0.642981      4.426908      3.732781
97
Coordinates from ORCA-job orca E -6705.997371880433
  N      -2.226687      3.573046      6.726159
  Mo     -2.088086      2.054640      5.449392
  N      -2.879838      0.639399      6.573693
  C      -2.025670      0.096311      7.631212
  C      -1.016841      1.143619      8.085303
  N      -0.386949      1.782023      6.894640
  C       0.133829      3.145663      7.173415
  C      -1.041631      4.120707      7.361587
  C       0.675575      0.915828      6.307197
  C       0.618132      1.050310      4.785577
  N      -0.776201      0.965787      4.433159
  H      -0.762042      5.112136      6.957431
  H      -1.247557      4.271259      8.437931
  H       0.742265      3.432377      6.306132
  H       0.795479      3.138351      8.058667
  H       1.207329      0.246386      4.311941
  H       1.067661      2.010874      4.465992
  H       0.445214     -0.123008      6.576683
  H       1.659901      1.177720      6.729579
  H      -2.604652     -0.225690      8.515850
  H      -1.507451     -0.814676      7.261709
  H      -1.538702      1.930519      8.645005
  H      -0.245563      0.704923      8.742165
  C      -3.488302      3.843884      7.392664
  C      -4.159484      5.131325      6.919788
  O      -4.885629      4.864274      5.698016
  C      -4.489337      5.481723      4.570255
  O      -3.533850      6.233488      4.476431
  C      -5.450888      5.187258      3.441295
  N      -6.720610      5.031016      3.790618
  C      -7.614906      4.848632      2.786547
  N      -7.368693      4.813541      1.491068
  C      -6.064730      4.953960      1.116935
  C      -5.742949      4.910868     -0.261771
  C      -4.433311      5.043043     -0.665860
  C      -3.401067      5.220997      0.286365
  C      -3.681212      5.277210      1.634779
  C      -5.021205      5.152569      2.082846
  C      -1.242031      0.059815      3.402684
  C      -1.494494      0.742378      2.056923
  O      -2.345089      1.908016      2.154885
  C      -3.558044      1.768356      2.781869
  O      -3.569154      1.852416      4.072779
  C      -4.765229      1.636676      2.033277
  N      -5.898067      1.575075      2.790051
  C      -7.062192      1.417815      2.155109
  N      -7.288033      1.302649      0.849169
  C      -6.178180      1.405555      0.051189
  C      -6.367217      1.343913     -1.350792
  C      -5.300360      1.471552     -2.219032
  C      -4.005005      1.671713     -1.706348
  C      -3.790320      1.733412     -0.338240
  C      -4.855407      1.589760      0.580666
  C      -4.068761     -0.164433      6.327693
  C      -5.146068     -0.064851      7.404996
  O      -5.808600      1.225152      7.380277
  C      -6.992009      1.273950      6.729300
  O      -7.494473      0.323736      6.154718
  C      -7.612078      2.652027      6.809023
  N      -7.090118      3.481043      7.704012
  C      -7.664479      4.700969      7.830138
  N      -8.694104      5.176563      7.157440
  C      -9.241515      4.343843      6.226921
  C     -10.351928      4.808469      5.478258
  C     -10.938575      3.993068      4.534659
  C     -10.435819      2.690637      4.304772
  C      -9.358760      2.208393      5.018435
  C      -8.731788      3.019129      5.999960
  H      -3.329626      3.915057      8.487261
  H      -4.195131      3.016302      7.226508
  H      -3.435713      5.939086      6.751310
  H      -4.916452      5.450155      7.649307
  H      -8.657426      4.742786      3.096002
  H      -6.556510      4.753484     -0.970285
  H      -4.186011      4.992067     -1.726719
  H      -2.367618      5.310957     -0.052288
  H      -2.885444      5.427558      2.360641
  H      -2.175820     -0.428975      3.729497
  H      -0.503924     -0.747271      3.237272
  H      -1.938428      0.018835      1.349434
  H      -0.559439      1.133131      1.631376
  H      -7.945117      1.359050      2.801616
  H      -7.386434      1.201758     -1.712630
  H      -5.461339      1.424346     -3.298124
  H      -3.161899      1.791473     -2.388473
  H      -2.789691      1.930222      0.033739
  H      -4.507089      0.134018      5.364662
  H      -3.795292     -1.237766      6.251692
  H      -5.893657     -0.856369      7.263738
  H      -4.720530     -0.134097      8.414816
  H      -7.222025      5.357369      8.587312
  H     -10.711305      5.819169      5.674969
  H     -11.788852      4.354307      3.952899
  H     -10.900702      2.060682      3.544351
  H      -8.979618      1.204735      4.844507
  N      -1.150039      3.606504      4.307789
  N      -0.644030      4.423392      3.728314
97
Coordinates from ORCA-job orca E -6705.997586491456
  N      -2.208176      3.579151      6.725621
  Mo     -2.086645      2.062607      5.443869
  N      -2.882610      0.649577      6.570179
  C      -2.029043      0.101382      7.624667
  C      -1.012199      1.142259      8.075233
  N      -0.380850      1.776882      6.883116
  C       0.149996      3.136264      7.162314
  C      -1.017688      4.117997      7.357685
  C       0.674221      0.904805      6.291936
  C       0.612579      1.041263      4.770650
  N      -0.783720      0.967992      4.422523
  H      -0.733422      5.108027      6.954084
  H      -1.218628      4.267377      8.434934
  H       0.756045      3.421420      6.293181
  H       0.815079      3.122096      8.044801
  H       1.193779      0.233475      4.293891
  H       1.068764      1.998648      4.450805
  H       0.439070     -0.132942      6.561930
  H       1.661257      1.160919      6.711662
  H      -2.607660     -0.217327      8.510760
  H      -1.516571     -0.812191      7.253581
  H      -1.526920      1.932818      8.636128
  H      -0.242177      0.698301      8.729913
  C      -3.464151      3.857844      7.398882
  C      -4.130982      5.150678      6.937323
  O      -4.871260      4.894899      5.722302
  C      -4.485537      5.520396      4.595326
  O      -3.512083      6.247022      4.489224
  C      -5.444227      5.216908      3.467278
  N      -6.714587      5.060315      3.813930
  C      -7.606754      4.877138      2.808159
  N      -7.357015      4.837730      1.513204
  C      -6.051520      4.975883      1.142322
  C      -5.724076      4.924301     -0.235052
  C      -4.412411      5.051316     -0.634670
  C      -3.383087      5.230117      0.320664
  C      -3.668243      5.293156      1.667624
  C      -5.010593      5.175112      2.110754
  C      -1.257458      0.067802      3.390769
  C      -1.506357      0.755434      2.047333
  O      -2.351116      1.924338      2.148520
  C      -3.562801      1.786420      2.778921
  O      -3.572609      1.869563      4.071153
  C      -4.769508      1.644192      2.030932
  N      -5.903590      1.571252      2.785358
  C      -7.062837      1.391655      2.147565
  N      -7.284024      1.264643      0.841794
  C      -6.173793      1.375226      0.046631
  C      -6.357426      1.294974     -1.355256
  C      -5.288696      1.425170     -2.221159
  C      -3.997561      1.645101     -1.706318
  C      -3.788200      1.724647     -0.338012
  C      -4.855482      1.581449      0.578795
  C      -4.072604     -0.152103      6.321135
  C      -5.153592     -0.049113      7.394397
  O      -5.814275      1.241680      7.361385
  C      -6.997520      1.282590      6.709975
  O      -7.514703      0.317031      6.175828
  C      -7.631845      2.653845      6.796240
  N      -7.110476      3.488882      7.685932
  C      -7.693508      4.705040      7.812080
  N      -8.730887      5.170931      7.145118
  C      -9.276585      4.332746      6.219049
  C     -10.392706      4.788677      5.474121
  C     -10.977299      3.968204      4.534172
  C     -10.465241      2.669578      4.302207
  C      -9.380903      2.196220      5.010850
  C      -8.757479      3.011826      5.991192
  H      -3.297313      3.924984      8.492566
  H      -4.176886      3.034721      7.235917
  H      -3.404065      5.954824      6.765215
  H      -4.878357      5.470179      7.676048
  H      -8.648416      4.756463      3.117552
  H      -6.534684      4.763928     -0.946171
  H      -4.160185      4.995821     -1.694395
  H      -2.347936      5.313726     -0.014375
  H      -2.874120      5.442087      2.396019
  H      -2.193497     -0.416297      3.717983
  H      -0.525181     -0.743763      3.222174
  H      -1.953480      0.034163      1.339446
  H      -0.569113      1.141291      1.622227
  H      -7.948109      1.340160      2.790291
  H      -7.374158      1.136493     -1.718321
  H      -5.445116      1.363475     -3.299991
  H      -3.152899      1.765432     -2.387082
  H      -2.790411      1.933247      0.035382
  H      -4.507539      0.146570      5.356777
  H      -3.800419     -1.225634      6.246323
  H      -5.902390     -0.839289      7.252164
  H      -4.732445     -0.116618      8.406329
  H      -7.248039      5.368716      8.560399
  H     -10.758215      5.797058      5.671067
  H     -11.833378      4.321936      3.956860
  H     -10.928796      2.035988      3.544341
  H      -8.995075      1.195660      4.835507
  N      -1.143647      3.609990      4.302610
  N      -0.634720      4.424227      3.721368
97
Coordinates from ORCA-job orca E -6705.997654353342
  N      -2.226824      3.577190      6.721165
  Mo     -2.103841      2.058417      5.441605
  N      -2.885897      0.644274      6.579154
  C      -2.028575      0.105418      7.633661
  C      -1.014129      1.152753      8.074219
  N      -0.389652      1.786499      6.877939
  C       0.133204      3.149753      7.152918
  C      -1.039475      4.124402      7.350946
  C       0.669135      0.919097      6.288124
  C       0.602967      1.049028      4.766582
  N      -0.794450      0.972021      4.422282
  H      -0.761976      5.114349      6.943482
  H      -1.239644      4.274761      8.427893
  H       0.733278      3.438634      6.281445
  H       0.801354      3.139887      8.032993
  H       1.184118      0.240656      4.291125
  H       1.057105      2.005941      4.441808
  H       0.442040     -0.119135      6.563845
  H       1.655100      1.183777      6.705229
  H      -2.605107     -0.208524      8.522838
  H      -1.513109     -0.808677      7.267981
  H      -1.527854      1.943774      8.634932
  H      -0.239591      0.713796      8.726835
  C      -3.485641      3.853256      7.389688
  C      -4.156571      5.144457      6.932577
  O      -4.888415      4.894017      5.711702
  C      -4.482727      5.508082      4.585064
  O      -3.501552      6.224930      4.486214
  C      -5.446714      5.228493      3.456014
  N      -6.720177      5.095521      3.800475
  C      -7.615039      4.935065      2.793123
  N      -7.364965      4.895963      1.498404
  C      -6.055694      5.002324      1.130069
  C      -5.725582      4.937230     -0.246265
  C      -4.409602      5.024117     -0.642327
  C      -3.377610      5.170813      0.315661
  C      -3.664533      5.244474      1.661703
  C      -5.011535      5.172158      2.100599
  C      -1.266656      0.074071      3.387567
  C      -1.515400      0.766204      2.046786
  O      -2.363728      1.931664      2.148223
  C      -3.575622      1.784437      2.777185
  O      -3.588790      1.853641      4.071847
  C      -4.780667      1.646514      2.025694
  N      -5.919686      1.569529      2.773949
  C      -7.075112      1.399080      2.127242
  N      -7.290338      1.285445      0.818824
  C      -6.175368      1.394490      0.031662
  C      -6.351623      1.324042     -1.372071
  C      -5.276099      1.450312     -2.230694
  C      -3.986467      1.654609     -1.706594
  C      -3.784558      1.725233     -0.336326
  C      -4.859382      1.588721      0.573328
  C      -4.072358     -0.163609      6.334641
  C      -5.141536     -0.067804      7.420136
  O      -5.807139      1.220835      7.396002
  C      -6.999615      1.257340      6.762054
  O      -7.517399      0.293764      6.225157
  C      -7.623261      2.634184      6.834246
  N      -7.106012      3.468219      7.727023
  C      -7.680267      4.690228      7.840229
  N      -8.705751      5.161253      7.159122
  C      -9.246192      4.324432      6.228895
  C     -10.347566      4.787173      5.466876
  C     -10.927236      3.968161      4.523500
  C     -10.425112      2.663153      4.304574
  C      -9.353649      2.183296      5.028494
  C      -8.734970      2.998458      6.013021
  H      -3.321975      3.917806      8.484375
  H      -4.195213      3.028121      7.221662
  H      -3.433228      5.953866      6.769479
  H      -4.910175      5.452995      7.669602
  H      -8.657633      4.823098      3.103556
  H      -6.537461      4.795543     -0.959812
  H      -4.155141      4.959215     -1.701346
  H      -2.339187      5.215836     -0.016479
  H      -2.867418      5.362089      2.392672
  H      -2.199792     -0.415569      3.714235
  H      -0.531878     -0.734302      3.215542
  H      -1.957409      0.042584      1.337883
  H      -0.577579      1.153708      1.624423
  H      -7.965355      1.357430      2.762872
  H      -7.368284      1.177559     -1.740865
  H      -5.426349      1.396729     -3.310558
  H      -3.135689      1.769609     -2.381629
  H      -2.786662      1.918359      0.045075
  H      -4.517330      0.136135      5.375490
  H      -3.794385     -1.234881      6.252926
  H      -5.889242     -0.860320      7.286823
  H      -4.707857     -0.135057      8.426943
  H      -7.237298      5.353755      8.589471
  H     -10.705436      5.800005      5.654271
  H     -11.773860      4.325623      3.935440
  H     -10.887389      2.029523      3.546454
  H      -8.975636      1.178490      4.862255
  N      -1.168355      3.606796      4.300067
  N      -0.652761      4.420241      3.722548
97
Coordinates from ORCA-job orca E -6705.997739661766
  N      -2.237015      3.574705      6.720376
  Mo     -2.106190      2.056053      5.440891
  N      -2.887737      0.641363      6.575799
  C      -2.029870      0.102601      7.630454
  C      -1.018461      1.151812      8.073940
  N      -0.394361      1.788305      6.878768
  C       0.124098      3.153304      7.154375
  C      -1.052034      4.123618      7.353651
  C       0.668058      0.924404      6.289727
  C       0.603310      1.053934      4.768086
  N      -0.793464      0.970610      4.422839
  H      -0.777022      5.116443      6.951060
  H      -1.254372      4.268936      8.431021
  H       0.722853      3.444369      6.282560
  H       0.792995      3.145651      8.033955
  H       1.187857      0.247029      4.294107
  H       1.054786      2.012042      4.442982
  H       0.443710     -0.114534      6.564772
  H       1.652708      1.192005      6.707963
  H      -2.606248     -0.214733      8.518480
  H      -1.511931     -0.809418      7.263082
  H      -1.535166      1.940770      8.634915
  H      -0.243584      0.714086      8.727025
  C      -3.497826      3.845170      7.388214
  C      -4.176194      5.130135      6.923801
  O      -4.899104      4.869109      5.699319
  C      -4.500709      5.494537      4.576247
  O      -3.535699      6.234013      4.485024
  C      -5.452607      5.198703      3.440940
  N      -6.724440      5.035655      3.778777
  C      -7.610433      4.859036      2.766245
  N      -7.353559      4.832345      1.472564
  C      -6.045789      4.972543      1.110725
  C      -5.709178      4.928159     -0.264637
  C      -4.394599      5.054266     -0.654712
  C      -3.370667      5.221874      0.308466
  C      -3.664504      5.276313      1.653987
  C      -5.010519      5.162835      2.086968
  C      -1.258912      0.076822      3.381380
  C      -1.505132      0.773679      2.042660
  O      -2.362805      1.932320      2.147127
  C      -3.573978      1.773791      2.774897
  O      -3.588020      1.848549      4.068305
  C      -4.778600      1.623561      2.025212
  N      -5.914326      1.536079      2.777083
  C      -7.071416      1.361395      2.134409
  N      -7.290760      1.253041      0.826405
  C      -6.179059      1.371966      0.035286
  C      -6.360406      1.307707     -1.368027
  C      -5.288983      1.442315     -2.230270
  C      -3.998204      1.649963     -1.710225
  C      -3.791441      1.716066     -0.340663
  C      -4.861786      1.570251      0.572696
  C      -4.074209     -0.166067      6.330412
  C      -5.145297     -0.069014      7.413217
  O      -5.802793      1.223754      7.386987
  C      -7.005877      1.265252      6.774087
  O      -7.543313      0.302941      6.254435
  C      -7.621145      2.644755      6.856564
  N      -7.112605      3.462695      7.769031
  C      -7.687045      4.683331      7.896263
  N      -8.704841      5.166650      7.211707
  C      -9.235220      4.346217      6.260880
  C     -10.328799      4.820956      5.494763
  C     -10.896640      4.017889      4.530400
  C     -10.389597      2.717968      4.293170
  C      -9.326751      2.226453      5.021718
  C      -8.721999      3.024108      6.028454
  H      -3.335573      3.914831      8.482688
  H      -4.202117      3.014940      7.223022
  H      -3.458239      5.944476      6.761686
  H      -4.936382      5.436127      7.655300
  H      -8.652771      4.731463      3.070181
  H      -6.514506      4.771811     -0.982573
  H      -4.135004      5.005299     -1.713200
  H      -2.332784      5.299883     -0.019200
  H      -2.874007      5.411539      2.388967
  H      -2.192454     -0.416218      3.701950
  H      -0.521630     -0.729252      3.208708
  H      -1.938268      0.051074      1.327225
  H      -0.568176      1.170839      1.627319
  H      -7.958084      1.300380      2.774384
  H      -7.377531      1.158238     -1.733833
  H      -5.443310      1.392837     -3.309869
  H      -3.150750      1.771976     -2.387835
  H      -2.793339      1.914795      0.037025
  H      -4.517494      0.133720      5.370322
  H      -3.796861     -1.237659      6.249864
  H      -5.896456     -0.857495      7.275867
  H      -4.715072     -0.140683      8.421212
  H      -7.254085      5.332282      8.664339
  H     -10.690035      5.830105      5.695305
  H     -11.736677      4.385178      3.938674
  H     -10.840962      2.098036      3.517177
  H      -8.945868      1.224697      4.842783
  N      -1.171811      3.608860      4.300845
  N      -0.658605      4.425533      3.726218
97
Coordinates from ORCA-job orca E -6705.997758012477
  N      -2.228342      3.574485      6.725701
  Mo     -2.098800      2.055359      5.446316
  N      -2.884919      0.642556      6.577420
  C      -2.026202      0.099384      7.630309
  C      -1.012543      1.145239      8.076531
  N      -0.388628      1.781890      6.881540
  C       0.133197      3.145980      7.156804
  C      -1.041325      4.117392      7.361578
  C       0.671380      0.916057      6.289747
  C       0.605725      1.047623      4.768296
  N      -0.791217      0.963791      4.424638
  H      -0.764532      5.113240      6.966919
  H      -1.242968      4.255589      8.440302
  H       0.729357      3.436279      6.282504
  H       0.805989      3.137350      8.033518
  H       1.189278      0.240039      4.293833
  H       1.058179      2.005246      4.443239
  H       0.444269     -0.122622      6.562916
  H       1.657232      1.180293      6.707085
  H      -2.601469     -0.220658      8.518052
  H      -1.510442     -0.812084      7.258501
  H      -1.528169      1.933767      8.639373
  H      -0.238018      0.704845      8.728334
  C      -3.488832      3.847420      7.393866
  C      -4.163646      5.131957      6.921036
  O      -4.883749      4.864536      5.694933
  C      -4.487140      5.492314      4.572033
  O      -3.521825      6.231693      4.481211
  C      -5.434181      5.192421      3.432743
  N      -6.708400      5.036129      3.765652
  C      -7.590096      4.857922      2.749361
  N      -7.327777      4.823940      1.457250
  C      -6.018935      4.961979      1.099936
  C      -5.678831      4.916062     -0.274187
  C      -4.363526      5.043992     -0.660701
  C      -3.343284      5.219426      0.304910
  C      -3.641321      5.277214      1.649447
  C      -4.987518      5.156736      2.079532
  C      -1.254044      0.082865      3.370973
  C      -1.497292      0.792673      2.038289
  O      -2.363989      1.944401      2.152884
  C      -3.572338      1.774626      2.782787
  O      -3.581832      1.853161      4.074098
  C      -4.779642      1.611902      2.040414
  N      -5.904428      1.494170      2.803574
  C      -7.066418      1.307909      2.173046
  N      -7.299374      1.216754      0.866444
  C      -6.198845      1.366689      0.063438
  C      -6.396197      1.321860     -1.338204
  C      -5.338079      1.485709     -2.211164
  C      -4.044318      1.706204     -1.703557
  C      -3.822081      1.755483     -0.336133
  C      -4.878076      1.577941      0.587861
  C      -4.072900     -0.163764      6.333369
  C      -5.153050     -0.054542      7.405374
  O      -5.805993      1.240088      7.359705
  C      -7.033206      1.268715      6.796169
  O      -7.602399      0.293336      6.338153
  C      -7.638066      2.653142      6.854117
  N      -7.128149      3.482651      7.755366
  C      -7.702748      4.705107      7.865415
  N      -8.719888      5.179370      7.173096
  C      -9.250400      4.345913      6.233337
  C     -10.345959      4.807309      5.461769
  C     -10.912240      3.988823      4.508651
  C     -10.400308      2.687894      4.286668
  C      -9.336506      2.209311      5.021941
  C      -8.736991      3.021172      6.019690
  H      -3.326688      3.921958      8.487706
  H      -4.194314      3.017574      7.232961
  H      -3.443702      5.943960      6.756740
  H      -4.925143      5.444922      7.648347
  H      -8.635183      4.745315      3.046933
  H      -6.482233      4.758212     -0.994002
  H      -4.101688      4.992622     -1.718274
  H      -2.305048      5.304842     -0.020039
  H      -2.854429      5.422238      2.385773
  H      -2.190197     -0.411302      3.682672
  H      -0.517615     -0.722978      3.192553
  H      -1.922267      0.076912      1.311176
  H      -0.561412      1.202262      1.632749
  H      -7.942680      1.208677      2.823770
  H      -7.414628      1.161248     -1.694626
  H      -5.505032      1.449815     -3.289637
  H      -3.207687      1.852240     -2.388994
  H      -2.823435      1.969584      0.031154
  H      -4.508302      0.127594      5.366709
  H      -3.798016     -1.237100      6.266493
  H      -5.906308     -0.840976      7.267509
  H      -4.731754     -0.119207      8.417634
  H      -7.271053      5.363995      8.626321
  H     -10.710444      5.818083      5.648267
  H     -11.752866      4.346660      3.911364
  H     -10.846904      2.058181      3.515455
  H      -8.952458      1.206028      4.856588
  N      -1.158589      3.609671      4.306833
  N      -0.643858      4.428371      3.737494
97
Coordinates from ORCA-job orca E -6705.997874242820
  N      -2.226408      3.575035      6.726875
  Mo     -2.105414      2.056079      5.444672
  N      -2.889990      0.644681      6.579020
  C      -2.029272      0.100451      7.629271
  C      -1.011739      1.144359      8.071272
  N      -0.390156      1.779603      6.874030
  C       0.135024      3.142536      7.147852
  C      -1.036607      4.114773      7.359623
  C       0.666694      0.912664      6.278802
  C       0.596276      1.044168      4.757594
  N      -0.802087      0.962746      4.418808
  H      -0.759710      5.111117      6.966356
  H      -1.234292      4.250323      8.439385
  H       0.726720      3.433030      6.270709
  H       0.812398      3.131942      8.020970
  H       1.176187      0.234832      4.281668
  H       1.050374      2.000392      4.430519
  H       0.439600     -0.125806      6.552968
  H       1.654060      1.176017      6.693110
  H      -2.602573     -0.217984      8.518929
  H      -1.516169     -0.812027      7.256270
  H      -1.523318      1.934313      8.635683
  H      -0.235985      0.702235      8.720383
  C      -3.483036      3.852451      7.399830
  C      -4.159384      5.134635      6.925355
  O      -4.879207      4.864154      5.700289
  C      -4.487699      5.498241      4.579465
  O      -3.530416      6.248330      4.491497
  C      -5.427627      5.188132      3.438016
  N      -6.698610      5.003752      3.768740
  C      -7.575818      4.815041      2.750541
  N      -7.311336      4.794911      1.458346
  C      -6.004645      4.961144      1.103423
  C      -5.661546      4.931698     -0.270441
  C      -4.348158      5.087875     -0.653753
  C      -3.332601      5.274629      0.314683
  C      -3.633468      5.316419      1.659118
  C      -4.978297      5.168934      2.085642
  C      -1.265786      0.088363      3.360539
  C      -1.507810      0.805232      2.032033
  O      -2.377952      1.953435      2.152143
  C      -3.583944      1.774988      2.784379
  O      -3.592331      1.853996      4.076667
  C      -4.789676      1.600534      2.041758
  N      -5.915090      1.471295      2.802311
  C      -7.073835      1.277636      2.167866
  N      -7.303862      1.189542      0.860639
  C      -6.202592      1.346401      0.060742
  C      -6.396025      1.299171     -1.341423
  C      -5.335806      1.465341     -2.211472
  C      -4.044326      1.690668     -1.700274
  C      -3.826321      1.743459     -0.332266
  C      -4.884562      1.564273      0.588953
  C      -4.077832     -0.161955      6.334540
  C      -5.158230     -0.053499      7.406442
  O      -5.809889      1.242271      7.357494
  C      -7.053348      1.266234      6.831086
  O      -7.642161      0.286555      6.408566
  C      -7.648048      2.655561      6.874052
  N      -7.139332      3.488781      7.772517
  C      -7.709036      4.715285      7.868786
  N      -8.718427      5.189457      7.165417
  C      -9.246145      4.352130      6.227663
  C     -10.332001      4.813309      5.442521
  C     -10.893605      3.990673      4.490453
  C     -10.386038      2.685800      4.282022
  C      -9.331682      2.207492      5.030798
  C      -8.737977      3.023570      6.028279
  H      -3.315433      3.932055      8.492516
  H      -4.189309      3.021887      7.246342
  H      -3.440752      5.947333      6.758968
  H      -4.920749      5.447353      7.652570
  H      -8.618296      4.675628      3.047566
  H      -6.460315      4.762948     -0.992921
  H      -4.083262      5.049853     -1.711216
  H      -2.295584      5.380754     -0.008044
  H      -2.849901      5.468913      2.397958
  H      -2.202418     -0.406650      3.669494
  H      -0.530421     -0.717505      3.178188
  H      -1.929110      0.091761      1.300482
  H      -0.572105      1.219252      1.630597
  H      -7.950921      1.171719      2.815468
  H      -7.413083      1.133835     -1.700152
  H      -5.499393      1.427108     -3.290330
  H      -3.205844      1.837563     -2.383455
  H      -2.829136      1.960291      0.037536
  H      -4.513520      0.129902      5.368179
  H      -3.802016     -1.234930      6.266827
  H      -5.912401     -0.838892      7.268472
  H      -4.737507     -0.118853      8.419066
  H      -7.278425      5.378497      8.626217
  H     -10.692811      5.827382      5.617834
  H     -11.727378      4.347911      3.883422
  H     -10.828673      2.053093      3.511054
  H      -8.951589      1.201038      4.876169
  N      -1.167394      3.610507      4.303397
  N      -0.652071      4.429475      3.734718
97
Coordinates from ORCA-job orca E -6705.998007558959
  N      -2.237848      3.571053      6.733990
  Mo     -2.120718      2.052636      5.448410
  N      -2.896394      0.639580      6.587200
  C      -2.032696      0.097412      7.634828
  C      -1.013496      1.142424      8.070678
  N      -0.397842      1.779396      6.870567
  C       0.124735      3.143267      7.144369
  C      -1.048016      4.110926      7.365666
  C       0.658856      0.916275      6.270300
  C       0.582262      1.048663      4.749335
  N      -0.817584      0.965070      4.415862
  H      -0.774604      5.109366      6.975609
  H      -1.242790      4.241078      8.446530
  H       0.709353      3.438157      6.264190
  H       0.807836      3.132203      8.012924
  H       1.160817      0.239805      4.271019
  H       1.035067      2.005145      4.420819
  H       0.436402     -0.123213      6.544751
  H       1.646805      1.182479      6.681425
  H      -2.603505     -0.219486      8.526837
  H      -1.519908     -0.815293      7.261790
  H      -1.521753      1.932188      8.638031
  H      -0.234186      0.700404      8.715500
  C      -3.495028      3.855048      7.402458
  C      -4.172235      5.130453      6.914743
  O      -4.876658      4.848945      5.683855
  C      -4.480549      5.485647      4.566289
  O      -3.538303      6.255762      4.489674
  C      -5.406896      5.164501      3.417917
  N      -6.672170      4.935801      3.742292
  C      -7.540502      4.731834      2.719499
  N      -7.271640      4.734827      1.428051
  C      -5.968957      4.944865      1.079289
  C      -5.619760      4.936183     -0.293287
  C      -4.309427      5.130793     -0.669890
  C      -3.302486      5.334776      0.304056
  C      -3.609069      5.356070      1.647717
  C      -4.951757      5.170863      2.067241
  C      -1.277312      0.105572      3.343700
  C      -1.521444      0.839671      2.025222
  O      -2.406946      1.974359      2.158668
  C      -3.606677      1.768581      2.795045
  O      -3.611944      1.842391      4.088490
  C      -4.810964      1.568319      2.056443
  N      -5.930286      1.394658      2.817925
  C      -7.085720      1.186524      2.181837
  N      -7.319420      1.126649      0.873557
  C      -6.224011      1.320234      0.074464
  C      -6.420042      1.295886     -1.328039
  C      -5.363472      1.490951     -2.196790
  C      -4.074014      1.723634     -1.683866
  C      -3.854348      1.757710     -0.315516
  C      -4.908930      1.550318      0.604031
  C      -4.081349     -0.169829      6.339138
  C      -5.165009     -0.062337      7.406630
  O      -5.807340      1.238593      7.345801
  C      -7.075105      1.262070      6.883156
  O      -7.705037      0.278919      6.534553
  C      -7.648786      2.659914      6.907430
  N      -7.140160      3.493052      7.805657
  C      -7.699626      4.726452      7.885898
  N      -8.696078      5.205074      7.167793
  C      -9.220157      4.367568      6.228083
  C     -10.288718      4.833791      5.422740
  C     -10.842937      4.010035      4.467539
  C     -10.345206      2.698839      4.274926
  C      -9.307695      2.215600      5.043692
  C      -8.723068      3.033274      6.045058
  H      -3.328952      3.946688      8.494563
  H      -4.199706      3.021547      7.256217
  H      -3.456309      5.946045      6.750992
  H      -4.942843      5.442126      7.632499
  H      -8.577543      4.548487      3.013641
  H      -6.410053      4.749666     -1.020675
  H      -4.038782      5.108698     -1.726577
  H      -2.267160      5.468683     -0.013817
  H      -2.831425      5.518744      2.391136
  H      -2.212010     -0.398131      3.644445
  H      -0.538762     -0.694788      3.151021
  H      -1.929914      0.130501      1.282215
  H      -0.588941      1.270311      1.634077
  H      -7.958558      1.049968      2.828666
  H      -7.435946      1.123234     -1.687008
  H      -5.528534      1.469242     -3.275732
  H      -3.238188      1.891555     -2.365908
  H      -2.858850      1.979814      0.056579
  H      -4.515495      0.122352      5.372204
  H      -3.802411     -1.241786      6.270941
  H      -5.922744     -0.843296      7.264629
  H      -4.750211     -0.130961      8.421943
  H      -7.271338      5.390748      8.643322
  H     -10.641831      5.852739      5.584771
  H     -11.664129      4.370494      3.845796
  H     -10.782280      2.066066      3.501124
  H      -8.935666      1.204378      4.901038
  N      -1.191673      3.611927      4.306932
  N      -0.675017      4.433622      3.742841
97
Coordinates from ORCA-job orca E -6705.998166717106
  N      -2.241974      3.567750      6.743167
  Mo     -2.131700      2.049836      5.454955
  N      -2.903115      0.636860      6.597723
  C      -2.038253      0.094836      7.643073
  C      -1.014809      1.138293      8.072882
  N      -0.403050      1.774659      6.869901
  C       0.121080      3.138017      7.143424
  C      -1.050182      4.105476      7.372331
  C       0.650555      0.911506      6.264937
  C       0.568892      1.045409      4.744268
  N      -0.832549      0.963762      4.415461
  H      -0.777296      5.104416      6.983207
  H      -1.241364      4.233297      8.454073
  H       0.700775      3.434920      6.260844
  H       0.808668      3.124702      8.008317
  H       1.143876      0.235313      4.263752
  H       1.023387      2.000917      4.414731
  H       0.428602     -0.128212      6.539167
  H       1.639997      1.176711      6.673090
  H      -2.607527     -0.218609      8.537523
  H      -1.528291     -0.819830      7.270665
  H      -1.518026      1.929576      8.642346
  H      -0.233392      0.694724      8.713998
  C      -3.499395      3.861967      7.405928
  C      -4.170606      5.134915      6.905101
  O      -4.862315      4.847081      5.668715
  C      -4.464331      5.487040      4.553213
  O      -3.527074      6.263846      4.481863
  C      -5.374426      5.148464      3.396900
  N      -6.633692      4.879093      3.713242
  C      -7.492232      4.660870      2.685253
  N      -7.219669      4.687295      1.395134
  C      -5.922181      4.938281      1.053628
  C      -5.568865      4.951966     -0.317440
  C      -4.262830      5.182985     -0.687928
  C      -3.264222      5.402773      0.291136
  C      -3.575131      5.402800      1.634281
  C      -4.914196      5.180101      2.047696
  C      -1.291223      0.122831      3.327891
  C      -1.535931      0.877320      2.021021
  O      -2.435747      1.998859      2.170632
  C      -3.628234      1.766532      2.811386
  O      -3.628816      1.837343      4.104929
  C      -4.832620      1.538753      2.080545
  N      -5.939904      1.318022      2.848019
  C      -7.095649      1.096354      2.216912
  N      -7.341266      1.067152      0.909634
  C      -6.257282      1.300108      0.105777
  C      -6.464798      1.303736     -1.295380
  C      -5.417564      1.528931     -2.168253
  C      -4.126763      1.766071     -1.661025
  C      -3.896910      1.778325     -0.294079
  C      -4.941956      1.540964      0.629314
  C      -4.085462     -0.174155      6.344840
  C      -5.172721     -0.068933      7.407663
  O      -5.810490      1.234620      7.336069
  C      -7.098337      1.256589      6.935645
  O      -7.756822      0.273316      6.644985
  C      -7.652538      2.661638      6.928101
  N      -7.142199      3.504747      7.815406
  C      -7.692087      4.744813      7.868330
  N      -8.677706      5.219134      7.133084
  C      -9.201057      4.370262      6.202820
  C     -10.255508      4.830934      5.376105
  C     -10.806017      3.994161      4.430235
  C     -10.319902      2.674302      4.268599
  C      -9.296485      2.196087      5.059136
  C      -8.715492      3.028683      6.049993
  H      -3.335531      3.963898      8.497581
  H      -4.206302      3.029045      7.265408
  H      -3.452971      5.949673      6.744543
  H      -4.948281      5.449702      7.614034
  H      -8.523699      4.441517      2.974317
  H      -6.351258      4.750054     -1.049234
  H      -3.987830      5.175816     -1.743820
  H      -2.231437      5.564153     -0.022140
  H      -2.803343      5.574876      2.381674
  H      -2.225885     -0.386577      3.619148
  H      -0.552131     -0.673897      3.123333
  H      -1.932571      0.175250      1.264862
  H      -0.606472      1.324593      1.641592
  H      -7.958382      0.920625      2.868056
  H      -7.481678      1.127246     -1.649227
  H      -5.591194      1.527355     -3.245990
  H      -3.298274      1.956584     -2.346346
  H      -2.901161      2.005610      0.074401
  H      -4.517891      0.119250      5.377609
  H      -3.803852     -1.245210      6.275181
  H      -5.931906     -0.847623      7.261779
  H      -4.764131     -0.139706      8.425732
  H      -7.264260      5.418610      8.617336
  H     -10.600535      5.856169      5.514073
  H     -11.616745      4.349854      3.792465
  H     -10.755409      2.031406      3.502458
  H      -8.933498      1.178426      4.939840
  N      -1.205831      3.610597      4.314192
  N      -0.684909      4.432453      3.753928
97
Coordinates from ORCA-job orca E -6705.998351208420
  N      -2.231541      3.563347      6.763704
  Mo     -2.132451      2.048418      5.470815
  N      -2.906852      0.635149      6.612709
  C      -2.044831      0.088991      7.657078
  C      -1.013153      1.125685      8.083521
  N      -0.401916      1.760448      6.879207
  C       0.130264      3.120406      7.155034
  C      -1.035367      4.093828      7.389957
  C       0.644154      0.892902      6.267857
  C       0.560620      1.034718      4.748085
  N      -0.841886      0.961430      4.420688
  H      -0.758129      5.091911      7.001169
  H      -1.222447      4.221481      8.472565
  H       0.708955      3.417017      6.271629
  H       0.820270      3.100695      8.017832
  H       1.130238      0.223311      4.263292
  H       1.020436      1.989109      4.422310
  H       0.415523     -0.146612      6.537320
  H       1.636392      1.149273      6.674797
  H      -2.615014     -0.218893      8.553161
  H      -1.541847     -0.830181      7.285769
  H      -1.508924      1.919807      8.655495
  H      -0.231936      0.676724      8.721080
  C      -3.488620      3.877083      7.416328
  C      -4.143888      5.148052      6.889453
  O      -4.822367      4.845486      5.649600
  C      -4.416983      5.473272      4.529229
  O      -3.480463      6.251274      4.457288
  C      -5.318768      5.119185      3.369696
  N      -6.569606      4.812610      3.686285
  C      -7.427874      4.588741      2.659503
  N      -7.165480      4.650491      1.369094
  C      -5.876670      4.939598      1.025256
  C      -5.535499      4.988139     -0.347276
  C      -4.237269      5.250059     -0.723765
  C      -3.235435      5.470600      0.251538
  C      -3.535504      5.439562      1.597417
  C      -4.866502      5.182968      2.017587
  C      -1.300637      0.145341      3.314076
  C      -1.546595      0.926581      2.022978
  O      -2.460626      2.034354      2.194588
  C      -3.644594      1.775980      2.839714
  O      -3.637789      1.842075      4.132705
  C      -4.849761      1.520644      2.118646
  N      -5.939004      1.249536      2.895368
  C      -7.098155      1.015625      2.274494
  N      -7.363083      1.022307      0.970713
  C      -6.295533      1.297103      0.157910
  C      -6.522024      1.332769     -1.239738
  C      -5.488539      1.585666     -2.121127
  C      -4.193075      1.822743     -1.626190
  C      -3.946165      1.812448     -0.262477
  C      -4.977082      1.546546      0.669206
  C      -4.086732     -0.176385      6.351544
  C      -5.184829     -0.067714      7.402022
  O      -5.821058      1.236501      7.310194
  C      -7.125037      1.254297      6.970801
  O      -7.807330      0.269535      6.747503
  C      -7.665897      2.663309      6.923379
  N      -7.144488      3.527621      7.782736
  C      -7.685948      4.773324      7.799357
  N      -8.667090      5.233706      7.050138
  C      -9.199501      4.361595      6.146247
  C     -10.247539      4.805719      5.302621
  C     -10.805364      3.943121      4.384359
  C     -10.336010      2.612237      4.269676
  C      -9.319098      2.149845      5.078010
  C      -8.728969      3.011076      6.037947
  H      -3.329137      3.996482      8.506833
  H      -4.202495      3.048353      7.284951
  H      -3.418161      5.955098      6.725844
  H      -4.927109      5.479000      7.585137
  H      -8.451515      4.338441      2.949666
  H      -6.319591      4.783043     -1.076370
  H      -3.970750      5.263960     -1.781787
  H      -2.208537      5.658280     -0.066510
  H      -2.761112      5.611594      2.341783
  H      -2.236348     -0.369559      3.592594
  H      -0.561641     -0.647025      3.093494
  H      -1.932697      0.237432      1.249623
  H      -0.621090      1.393183      1.657702
  H      -7.944302      0.789701      2.932551
  H      -7.541713      1.156377     -1.584157
  H      -5.676678      1.606343     -3.196262
  H      -3.375592      2.034297     -2.318353
  H      -2.948401      2.043886      0.097207
  H      -4.511352      0.114352      5.380204
  H      -3.804112     -1.247567      6.286996
  H      -5.943957     -0.845654      7.250839
  H      -4.789729     -0.135605      8.425868
  H      -7.252012      5.465751      8.527618
  H     -10.581930      5.838657      5.405043
  H     -11.610304      4.286087      3.732400
  H     -10.779121      1.948995      3.525560
  H      -8.967726      1.124393      4.993381
  N      -1.202980      3.609376      4.334242
  N      -0.673703      4.429787      3.779870
97
Coordinates from ORCA-job orca E -6705.998519439788
  N      -2.228098      3.557590      6.782927
  Mo     -2.134590      2.049967      5.480961
  N      -2.911298      0.631826      6.614998
  C      -2.050520      0.078336      7.656433
  C      -1.014436      1.109223      8.086177
  N      -0.403890      1.748553      6.883784
  C       0.133308      3.105182      7.166357
  C      -1.028809      4.081044      7.408653
  C       0.637701      0.881280      6.264345
  C       0.553224      1.035296      4.745940
  N      -0.849678      0.966215      4.418329
  H      -0.749156      5.080572      7.024801
  H      -1.212774      4.203886      8.492498
  H       0.711967      3.404574      6.283777
  H       0.824436      3.078624      8.028060
  H       1.121541      0.226663      4.254868
  H       1.014465      1.991466      4.427275
  H       0.404576     -0.159262      6.525647
  H       1.631737      1.130148      6.671538
  H      -2.620977     -0.230951      8.551956
  H      -1.551813     -0.841605      7.281080
  H      -1.506903      1.902144      8.662692
  H      -0.233239      0.654886      8.719915
  C      -3.483518      3.882461      7.432784
  C      -4.131313      5.149945      6.887600
  O      -4.802495      4.832628      5.648373
  C      -4.400891      5.459104      4.526065
  O      -3.472154      6.246640      4.454373
  C      -5.291166      5.085289      3.363590
  N      -6.530930      4.734193      3.677975
  C      -7.383981      4.495516      2.650504
  N      -7.128277      4.587744      1.360559
  C      -5.850009      4.922636      1.018057
  C      -5.516072      5.003915     -0.354382
  C      -4.227285      5.308865     -0.731597
  C      -3.228731      5.542588      0.243633
  C      -3.522763      5.481905      1.590208
  C      -4.844036      5.180459      2.011264
  C      -1.306282      0.169682      3.296776
  C      -1.554673      0.971737      2.018835
  O      -2.481346      2.066964      2.208033
  C      -3.658015      1.787795      2.856719
  O      -3.645402      1.851403      4.149128
  C      -4.861493      1.504660      2.142395
  N      -5.935029      1.195605      2.925895
  C      -7.093352      0.935780      2.313313
  N      -7.371067      0.952018      1.012579
  C      -6.318496      1.261445      0.192496
  C      -6.558274      1.304045     -1.202473
  C      -5.538706      1.586747     -2.090814
  C      -4.244568      1.849862     -1.605648
  C      -3.985669      1.836407     -0.244276
  C      -5.001809      1.539208      0.694141
  C      -4.091716     -0.177078      6.348661
  C      -5.196752     -0.063200      7.390557
  O      -5.823907      1.244788      7.286356
  C      -7.136666      1.267098      6.987269
  O      -7.835625      0.284661      6.808980
  C      -7.665774      2.679668      6.916344
  N      -7.139924      3.553123      7.763437
  C      -7.673637      4.802744      7.759356
  N      -8.646792      5.259177      6.997611
  C      -9.182204      4.377042      6.104817
  C     -10.220997      4.815935      5.247257
  C     -10.780392      3.942358      4.340023
  C     -10.322831      2.605393      4.251269
  C      -9.315506      2.147910      5.074397
  C      -8.723765      3.020855      6.022300
  H      -3.323899      4.014932      8.521532
  H      -4.201125      3.055422      7.310802
  H      -3.401215      5.951795      6.718028
  H      -4.916814      5.493736      7.574579
  H      -8.397614      4.205921      2.938681
  H      -6.297195      4.787780     -1.083469
  H      -3.966098      5.346708     -1.790410
  H      -2.209199      5.766725     -0.074595
  H      -2.751223      5.665664      2.334828
  H      -2.241972     -0.351345      3.564524
  H      -0.565647     -0.617264      3.062926
  H      -1.931934      0.293691      1.231476
  H      -0.633424      1.455273      1.665139
  H      -7.925524      0.675607      2.976708
  H      -7.576450      1.107169     -1.540138
  H      -5.736953      1.611493     -3.164079
  H      -3.438631      2.085222     -2.303428
  H      -2.990883      2.090584      0.107906
  H      -4.511240      0.113186      5.374958
  H      -3.811239     -1.249073      6.287456
  H      -5.959304     -0.836818      7.233612
  H      -4.812328     -0.132764      8.418418
  H      -7.239887      5.502275      8.481102
  H     -10.547293      5.853265      5.329461
  H     -11.576940      4.281788      3.675915
  H     -10.766950      1.933844      3.515220
  H      -8.973447      1.117779      5.010461
  N      -1.204546      3.616252      4.350550
  N      -0.675224      4.438832      3.799759
97
Coordinates from ORCA-job orca E -6705.998654510489
  N      -2.221393      3.547250      6.798473
  Mo     -2.129538      2.045953      5.492179
  N      -2.908691      0.622969      6.618976
  C      -2.049441      0.066096      7.661617
  C      -1.009165      1.091354      8.092703
  N      -0.401848      1.732419      6.891060
  C       0.141522      3.086111      7.176204
  C      -1.017375      4.067077      7.418073
  C       0.633626      0.862651      6.264226
  C       0.551387      1.030265      4.748260
  N      -0.850409      0.964258      4.415963
  H      -0.735797      5.066021      7.032822
  H      -1.196265      4.193339      8.502809
  H       0.725164      3.382782      6.295568
  H       0.830055      3.056425      8.039998
  H       1.121970      0.226386      4.251688
  H       1.012203      1.989749      4.438828
  H       0.390977     -0.177905      6.515727
  H       1.630381      1.099934      6.671743
  H      -2.621006     -0.239023      8.557794
  H      -1.557954     -0.858261      7.287382
  H      -1.499451      1.883785      8.672145
  H      -0.226779      0.634331      8.723114
  C      -3.472386      3.887561      7.449547
  C      -4.105483      5.159586      6.890168
  O      -4.778419      4.835546      5.655754
  C      -4.376600      5.449493      4.527329
  O      -3.445377      6.234029      4.450694
  C      -5.263073      5.060138      3.365540
  N      -6.492865      4.676199      3.681646
  C      -7.346509      4.429512      2.657323
  N      -7.105941      4.560610      1.367476
  C      -5.837582      4.928920      1.022005
  C      -5.520049      5.051783     -0.350937
  C      -4.239982      5.386250     -0.735158
  C      -3.235737      5.610298      0.235242
  C      -3.516014      5.514128      1.583339
  C      -4.827204      5.183240      2.011597
  C      -1.302108      0.183016      3.282733
  C      -1.559578      1.002086      2.017922
  O      -2.499746      2.085508      2.219172
  C      -3.670020      1.802276      2.873695
  O      -3.647735      1.856515      4.166197
  C      -4.874850      1.516819      2.160961
  N      -5.943738      1.209679      2.948133
  C      -7.101797      0.933446      2.340442
  N      -7.379108      0.930624      1.040487
  C      -6.330683      1.240530      0.214743
  C      -6.571717      1.261231     -1.179656
  C      -5.558465      1.550569     -2.072544
  C      -4.269372      1.845811     -1.592538
  C      -4.008955      1.853108     -0.231340
  C      -5.017453      1.545135      0.711599
  C      -4.089749     -0.188711      6.362414
  C      -5.198275     -0.047281      7.398222
  O      -5.824391      1.259004      7.272636
  C      -7.134234      1.274109      6.964633
  O      -7.826132      0.283849      6.798334
  C      -7.669072      2.685394      6.880589
  N      -7.129210      3.572193      7.704793
  C      -7.656945      4.823887      7.687028
  N      -8.631400      5.274464      6.923655
  C      -9.183000      4.378708      6.053877
  C     -10.225016      4.811863      5.197483
  C     -10.804047      3.925100      4.314789
  C     -10.364422      2.580914      4.252896
  C      -9.353304      2.129370      5.075197
  C      -8.739884      3.015602      5.996078
  H      -3.309436      4.027782      8.536221
  H      -4.201040      3.069432      7.333988
  H      -3.364000      5.949409      6.713320
  H      -4.886253      5.524223      7.572094
  H      -8.350936      4.110721      2.944911
  H      -6.307703      4.844207     -1.075535
  H      -3.994517      5.455689     -1.796000
  H      -2.224151      5.863898     -0.086422
  H      -2.742555      5.697293      2.325734
  H      -2.234269     -0.349774      3.540970
  H      -0.554656     -0.592707      3.033098
  H      -1.929856      0.336061      1.217326
  H      -0.645316      1.505061      1.673432
  H      -7.929209      0.667216      3.007079
  H      -7.585338      1.041061     -1.516691
  H      -5.758163      1.558565     -3.145974
  H      -3.469820      2.089548     -2.293884
  H      -3.020484      2.136110      0.115371
  H      -4.506554      0.080776      5.381563
  H      -3.814049     -1.263220      6.326008
  H      -5.963620     -0.821229      7.253457
  H      -4.818636     -0.098961      8.428467
  H      -7.217663      5.531277      8.398362
  H     -10.539811      5.854131      5.260248
  H     -11.599460      4.261714      3.647353
  H     -10.822838      1.898259      3.535768
  H      -9.021803      1.094707      5.030819
  N      -1.191425      3.612562      4.364743
  N      -0.652698      4.431167      3.818302
97
Coordinates from ORCA-job orca E -6705.998850424196
  N      -2.227184      3.545246      6.802426
  Mo     -2.144745      2.042144      5.495952
  N      -2.916121      0.620049      6.629816
  C      -2.051852      0.064805      7.668433
  C      -1.008658      1.090734      8.091153
  N      -0.407830      1.730527      6.884801
  C       0.136746      3.084152      7.166948
  C      -1.020206      4.064565      7.416118
  C       0.624420      0.860904      6.252834
  C       0.533869      1.027214      4.736866
  N      -0.870229      0.961809      4.412266
  H      -0.740148      5.062956      7.028846
  H      -1.193687      4.190782      8.501558
  H       0.714611      3.381904      6.283218
  H       0.830314      3.053660      8.026613
  H       1.100899      0.222494      4.237724
  H       0.994479      1.985806      4.423961
  H       0.383802     -0.179645      6.506823
  H       1.623023      1.099022      6.655377
  H      -2.619292     -0.238317      8.567961
  H      -1.561934     -0.860067      7.293603
  H      -1.494568      1.884298      8.672467
  H      -0.222647      0.634115      8.717238
  C      -3.474983      3.896319      7.453428
  C      -4.103608      5.166037      6.886510
  O      -4.770138      4.837206      5.650484
  C      -4.368893      5.457668      4.525465
  O      -3.455447      6.263478      4.458178
  C      -5.239180      5.055708      3.357544
  N      -6.456868      4.627553      3.662808
  C      -7.295393      4.360750      2.631166
  N      -7.050100      4.508265      1.343443
  C      -5.791613      4.920152      1.009402
  C      -5.466265      5.060378     -0.360329
  C      -4.194330      5.438575     -0.731684
  C      -3.205182      5.687527      0.248291
  C      -3.493024      5.573320      1.593208
  C      -4.797479      5.200617      2.008083
  C      -1.325194      0.192185      3.272184
  C      -1.585740      1.022735      2.015477
  O      -2.533468      2.097093      2.227481
  C      -3.696446      1.794613      2.887123
  O      -3.669451      1.847899      4.179950
  C      -4.900836      1.491576      2.180580
  N      -5.958562      1.150912      2.969862
  C      -7.113090      0.856098      2.364336
  N      -7.397723      0.862556      1.065855
  C      -6.361221      1.206127      0.239028
  C      -6.609845      1.237545     -1.154039
  C      -5.607751      1.562311     -2.047844
  C      -4.323621      1.881877     -1.570031
  C      -4.056012      1.876557     -0.210094
  C      -5.052543      1.532974      0.733205
  C      -4.096675     -0.192699      6.374084
  C      -5.204908     -0.054845      7.409904
  O      -5.825710      1.253704      7.279547
  C      -7.140164      1.274617      6.990920
  O      -7.845078      0.289462      6.852286
  C      -7.664003      2.688056      6.890504
  N      -7.131287      3.578164      7.715444
  C      -7.653448      4.832173      7.679762
  N      -8.615028      5.280814      6.899014
  C      -9.158313      4.380539      6.028803
  C     -10.185393      4.810108      5.153024
  C     -10.755850      3.917885      4.270664
  C     -10.321020      2.571398      4.226683
  C      -9.323482      2.123549      5.067184
  C      -8.719978      3.015802      5.988785
  H      -3.309108      4.044128      8.538795
  H      -4.206498      3.079743      7.345874
  H      -3.359991      5.953779      6.709212
  H      -4.886609      5.534304      7.563545
  H      -8.288194      3.999145      2.910758
  H      -6.240076      4.830433     -1.093113
  H      -3.941869      5.523936     -1.789883
  H      -2.198756      5.972033     -0.063489
  H      -2.730409      5.772618      2.343272
  H      -2.256044     -0.344050      3.528008
  H      -0.578463     -0.581004      3.013006
  H      -1.950462      0.360465      1.209138
  H      -0.673912      1.533586      1.676181
  H      -7.932108      0.569081      3.032235
  H      -7.620209      0.998082     -1.488428
  H      -5.812854      1.579234     -3.120025
  H      -3.533318      2.153906     -2.271956
  H      -3.071895      2.176613      0.136077
  H      -4.515451      0.078187      5.394413
  H      -3.818433     -1.266152      6.334893
  H      -5.971053     -0.827297      7.263702
  H      -4.826982     -0.108560      8.440964
  H      -7.218469      5.544149      8.388749
  H     -10.496047      5.854312      5.201534
  H     -11.541695      4.250956      3.590594
  H     -10.773171      1.884032      3.510280
  H      -8.996676      1.086770      5.037865
  N      -1.214313      3.608247      4.362624
  N      -0.677376      4.425887      3.812171
97
Coordinates from ORCA-job orca E -6705.998992085972
  N      -2.239881      3.541822      6.804824
  Mo     -2.155545      2.044233      5.492116
  N      -2.921444      0.616613      6.623155
  C      -2.054664      0.059331      7.658130
  C      -1.012561      1.086321      8.081897
  N      -0.415082      1.731926      6.876510
  C       0.125849      3.086211      7.163374
  C      -1.033576      4.062279      7.419370
  C       0.618784      0.867154      6.240564
  C       0.525882      1.037316      4.725093
  N      -0.879016      0.970890      4.402613
  H      -0.756878      5.062646      7.035138
  H      -1.206049      4.183448      8.505369
  H       0.700885      3.390485      6.280320
  H       0.820812      3.053094      8.021783
  H       1.092986      0.234658      4.222854
  H       0.985647      1.997027      4.413853
  H       0.381260     -0.174788      6.492187
  H       1.616956      1.106635      6.643390
  H      -2.620766     -0.247334      8.557330
  H      -1.563223     -0.863195      7.279829
  H      -1.498303      1.876969      8.667083
  H      -0.224328      0.628982      8.704588
  C      -3.489087      3.888744      7.455780
  C      -4.121078      5.160539      6.898282
  O      -4.781682      4.838392      5.656213
  C      -4.381197      5.470376      4.536219
  O      -3.478857      6.289224      4.478980
  C      -5.237700      5.062441      3.360371
  N      -6.453181      4.619319      3.652151
  C      -7.277659      4.344485      2.611111
  N      -7.020730      4.495931      1.326111
  C      -5.764487      4.923356      1.005687
  C      -5.426890      5.071423     -0.360501
  C      -4.156889      5.468424     -0.717751
  C      -3.180072      5.724506      0.272751
  C      -3.479764      5.601151      1.614102
  C      -4.784080      5.213224      2.014957
  C      -1.333711      0.212591      3.254018
  C      -1.594734      1.053398      2.003899
  O      -2.548853      2.119818      2.223680
  C      -3.707235      1.801583      2.885123
  O      -3.679356      1.851966      4.177340
  C      -4.911069      1.481860      2.185140
  N      -5.961550      1.131603      2.980939
  C      -7.112892      0.812783      2.382148
  N      -7.399211      0.794789      1.083847
  C      -6.370823      1.148942      0.251043
  C      -6.622091      1.157586     -1.142138
  C      -5.629596      1.499088     -2.040968
  C      -4.353707      1.857297     -1.568537
  C      -4.082793      1.869894     -0.209208
  C      -5.068566      1.509149      0.738873
  C      -4.102890     -0.193979      6.365949
  C      -5.207404     -0.061359      7.405896
  O      -5.824294      1.249786      7.285876
  C      -7.138816      1.276566      6.994647
  O      -7.847693      0.295512      6.849470
  C      -7.656002      2.691802      6.898377
  N      -7.128650      3.574397      7.734521
  C      -7.645206      4.830469      7.701036
  N      -8.598016      5.287413      6.914084
  C      -9.136198      4.394420      6.033381
  C     -10.154465      4.832247      5.151618
  C     -10.721469      3.947002      4.260357
  C     -10.290927      2.599102      4.212192
  C      -9.301175      2.143330      5.057519
  C      -8.701458      3.028712      5.988742
  H      -3.323563      4.029716      8.542296
  H      -4.218591      3.071080      7.342897
  H      -3.380117      5.952711      6.729841
  H      -4.907480      5.519422      7.576603
  H      -8.266510      3.964927      2.879818
  H      -6.190043      4.833698     -1.102042
  H      -3.895281      5.564451     -1.772875
  H      -2.173435      6.019809     -0.027994
  H      -2.726882      5.804731      2.371766
  H      -2.263155     -0.327867      3.505766
  H      -0.586477     -0.557424      2.986912
  H      -1.953223      0.394546      1.191843
  H      -0.684069      1.570444      1.670863
  H      -7.927244      0.526361      3.056722
  H      -7.626707      0.889043     -1.471769
  H      -5.836576      1.499570     -3.112850
  H      -3.572107      2.144925     -2.274357
  H      -3.104990      2.195663      0.132909
  H      -4.523906      0.082888      5.388869
  H      -3.824771     -1.266953      6.319646
  H      -5.975331     -0.831333      7.258007
  H      -4.825600     -0.122098      8.435336
  H      -7.213344      5.536387      8.417585
  H     -10.461419      5.877347      5.203582
  H     -11.502798      4.285643      3.578116
  H     -10.741366      1.916655      3.490111
  H      -8.978779      1.105243      5.026656
  N      -1.225452      3.615487      4.366998
  N      -0.686039      4.433959      3.819721
97
Coordinates from ORCA-job orca E -6705.999090221666
  N      -2.242549      3.539489      6.809879
  Mo     -2.164117      2.044893      5.493232
  N      -2.925603      0.614764      6.623833
  C      -2.054758      0.055502      7.654643
  C      -1.009729      1.080770      8.075330
  N      -0.418165      1.728519      6.868308
  C       0.124963      3.081879      7.155723
  C      -1.032835      4.057676      7.419918
  C       0.612034      0.864659      6.225101
  C       0.513593      1.039926      4.710843
  N      -0.892338      0.973846      4.393066
  H      -0.757494      5.059257      7.037539
  H      -1.199875      4.175790      8.507213
  H       0.696190      3.388031      6.270771
  H       0.823924      3.046352      8.010807
  H       1.079127      0.238817      4.204271
  H       0.972500      2.000498      4.400737
  H       0.373680     -0.177710      6.473973
  H       1.612150      1.101173      6.624817
  H      -2.617581     -0.251386      8.555868
  H      -1.566366     -0.867330      7.273183
  H      -1.492162      1.870527      8.664472
  H      -0.218432      0.621898      8.693007
  C      -3.488157      3.891886      7.464278
  C      -4.113874      5.166986      6.907289
  O      -4.771130      4.846667      5.663034
  C      -4.369022      5.483787      4.546588
  O      -3.472638      6.309707      4.496702
  C      -5.210118      5.065933      3.362939
  N      -6.420134      4.601375      3.643421
  C      -7.230901      4.313751      2.595105
  N      -6.967375      4.476501      1.312791
  C      -5.717270      4.929223      1.003670
  C      -5.373305      5.091871     -0.359383
  C      -4.108464      5.514143     -0.705891
  C      -3.142819      5.781039      0.292564
  C      -3.449135      5.644211      1.631154
  C      -4.748843      5.230200      2.021233
  C      -1.347930      0.225893      3.238236
  C      -1.615569      1.076407      1.996292
  O      -2.576519      2.134685      2.226144
  C      -3.728179      1.805449      2.893430
  O      -3.693443      1.854074      4.185463
  C      -4.932021      1.472967      2.199286
  N      -5.974472      1.111846      3.000165
  C      -7.123273      0.773933      2.406689
  N      -7.412190      0.741201      1.109438
  C      -6.392551      1.108684      0.271442
  C      -6.648434      1.106569     -1.120763
  C      -5.667350      1.469202     -2.023811
  C      -4.399380      1.860883     -1.556534
  C      -4.123667      1.881927     -0.198285
  C      -5.096372      1.497150      0.753667
  C      -4.108114     -0.196329      6.372292
  C      -5.210835     -0.057529      7.413615
  O      -5.829757      1.252302      7.287895
  C      -7.147180      1.277179      7.009288
  O      -7.858628      0.295517      6.882044
  C      -7.662820      2.691941      6.898307
  N      -7.135939      3.581894      7.727045
  C      -7.648119      4.839190      7.677423
  N      -8.594110      5.291399      6.879663
  C      -9.131644      4.390640      6.006546
  C     -10.142219      4.823165      5.113458
  C     -10.709035      3.929891      4.229951
  C     -10.286457      2.578903      4.201720
  C      -9.303940      2.128408      5.058179
  C      -8.703752      3.022269      5.980925
  H      -3.319243      4.032521      8.550261
  H      -4.221995      3.077857      7.353168
  H      -3.369358      5.956340      6.741316
  H      -4.900019      5.529021      7.584180
  H      -8.214835      3.915450      2.854461
  H      -6.127692      4.845870     -1.107222
  H      -3.842599      5.623503     -1.758669
  H      -2.140036      6.097521      0.000512
  H      -2.705553      5.858549      2.395034
  H      -2.274933     -0.320141      3.487363
  H      -0.599019     -0.539057      2.961161
  H      -1.970831      0.423123      1.178378
  H      -0.708586      1.602266      1.667041
  H      -7.931774      0.481398      3.085333
  H      -7.647429      0.813562     -1.446522
  H      -5.877863      1.461896     -3.095013
  H      -3.628457      2.168840     -2.265306
  H      -3.153539      2.233479      0.140021
  H      -4.530351      0.074845      5.394097
  H      -3.830671     -1.269783      6.332192
  H      -5.978866     -0.828670      7.271963
  H      -4.826215     -0.112274      8.442401
  H      -7.218695      5.551099      8.389617
  H     -10.443699      5.870524      5.150512
  H     -11.484296      4.264451      3.538711
  H     -10.736450      1.889757      3.485658
  H      -8.986754      1.088466      5.042517
  N      -1.236332      3.618840      4.368396
  N      -0.694703      4.436966      3.822871
97
Coordinates from ORCA-job orca E -6705.999050612577
  N      -2.243380      3.541965      6.798600
  Mo     -2.167105      2.046815      5.482394
  N      -2.926125      0.616335      6.612602
  C      -2.051015      0.056915      7.640884
  C      -1.006542      1.083571      8.060835
  N      -0.417777      1.731566      6.852877
  C       0.125592      3.085666      7.138233
  C      -1.032183      4.060461      7.406891
  C       0.612077      0.867709      6.208788
  C       0.511988      1.042932      4.695099
  N      -0.893870      0.975671      4.379094
  H      -0.758440      5.063097      7.026124
  H      -1.196867      4.175755      8.494885
  H       0.693465      3.392728      6.251430
  H       0.827596      3.050234      7.990869
  H       1.077804      0.242648      4.187536
  H       0.970182      2.003656      4.384398
  H       0.373415     -0.174477      6.458170
  H       1.612157      1.103648      6.608919
  H      -2.611692     -0.252183      8.542555
  H      -1.562166     -0.864151      7.256325
  H      -1.489058      1.872237      8.651411
  H      -0.213438      0.625373      8.676783
  C      -3.485839      3.888134      7.461432
  C      -4.111438      5.174329      6.932275
  O      -4.777612      4.873027      5.685467
  C      -4.381222      5.525577      4.575434
  O      -3.494439      6.361902      4.532248
  C      -5.216901      5.107915      3.387149
  N      -6.433211      4.656309      3.659259
  C      -7.230334      4.351697      2.604487
  N      -6.946830      4.486929      1.323564
  C      -5.694246      4.935927      1.023268
  C      -5.331969      5.076186     -0.338519
  C      -4.065200      5.499259     -0.674583
  C      -3.113624      5.786673      0.332236
  C      -3.436538      5.669933      1.668201
  C      -4.739225      5.254222      2.047999
  C      -1.350089      0.221043      3.228881
  C      -1.622916      1.063565      1.982655
  O      -2.579423      2.125278      2.209288
  C      -3.729832      1.798008      2.881008
  O      -3.693111      1.853274      4.172430
  C      -4.935307      1.466975      2.190928
  N      -5.981515      1.124908      2.995654
  C      -7.125341      0.767256      2.404893
  N      -7.401331      0.679673      1.107126
  C      -6.383195      1.045525      0.265676
  C      -6.632994      1.009752     -1.127287
  C      -5.665390      1.403820     -2.031981
  C      -4.418525      1.859431     -1.565321
  C      -4.144903      1.899995     -0.207046
  C      -5.100261      1.476756      0.745641
  C      -4.113919     -0.191846      6.372345
  C      -5.209025     -0.047393      7.422617
  O      -5.839382      1.257670      7.308816
  C      -7.149814      1.273898      6.989453
  O      -7.843553      0.286543      6.820239
  C      -7.679142      2.684841      6.896871
  N      -7.160536      3.567713      7.739206
  C      -7.673713      4.823925      7.699174
  N      -8.613461      5.284103      6.898470
  C      -9.144891      4.391408      6.014455
  C     -10.150940      4.833236      5.120803
  C     -10.714962      3.948520      4.226892
  C     -10.294175      2.597025      4.189479
  C      -9.315546      2.137966      5.045403
  C      -8.716100      3.022909      5.977787
  H      -3.311321      4.008815      8.549165
  H      -4.221539      3.077620      7.340031
  H      -3.367680      5.965944      6.774118
  H      -4.890892      5.525710      7.621848
  H      -8.219473      3.961913      2.857066
  H      -6.076214      4.817337     -1.092267
  H      -3.786597      5.599194     -1.724990
  H      -2.108611      6.103371      0.048076
  H      -2.704137      5.903496      2.437090
  H      -2.273394     -0.328002      3.485103
  H      -0.599412     -0.542626      2.952129
  H      -1.983439      0.405561      1.170968
  H      -0.714969      1.582842      1.645312
  H      -7.940873      0.504051      3.086757
  H      -7.618281      0.671987     -1.451242
  H      -5.871821      1.374583     -3.103638
  H      -3.663011      2.202906     -2.274245
  H      -3.192456      2.296263      0.132485
  H      -4.537711      0.073318      5.393026
  H      -3.840059     -1.266552      6.339615
  H      -5.974624     -0.823107      7.293444
  H      -4.808394     -0.094694      8.445622
  H      -7.247807      5.530307      8.419081
  H     -10.450903      5.880722      5.166567
  H     -11.488387      4.289363      3.536499
  H     -10.742015      1.913516      3.466499
  H      -8.998964      1.098182      5.023564
  N      -1.238000      3.620550      4.356844
  N      -0.693428      4.436519      3.810976
97
Coordinates from ORCA-job orca E -6705.999172404478
  N      -2.251630      3.536821      6.812992
  Mo     -2.176560      2.050458      5.486319
  N      -2.929884      0.612507      6.611162
  C      -2.053342      0.048736      7.634850
  C      -1.007915      1.073419      8.056611
  N      -0.423311      1.729314      6.850572
  C       0.118316      3.082411      7.143544
  C      -1.040437      4.053352      7.421758
  C       0.605831      0.871312      6.198015
  C       0.501211      1.056082      4.685527
  N      -0.905609      0.988574      4.372329
  H      -0.769377      5.058869      7.046732
  H      -1.202751      4.161483      8.510878
  H       0.682894      3.396324      6.257114
  H       0.822804      3.042610      7.993863
  H       1.066658      0.259464      4.171808
  H       0.957515      2.019345      4.379664
  H       0.369738     -0.172947      6.441122
  H       1.606775      1.106491      6.596497
  H      -2.612071     -0.263884      8.536568
  H      -1.565189     -0.870968      7.245756
  H      -1.488605      1.858793      8.652897
  H      -0.212762      0.612128      8.667533
  C      -3.495526      3.881428      7.474099
  C      -4.124910      5.161953      6.935200
  O      -4.776985      4.853036      5.683964
  C      -4.373382      5.506246      4.577353
  O      -3.490134      6.346807      4.543229
  C      -5.195377      5.084533      3.380870
  N      -6.404719      4.608584      3.642590
  C      -7.194741      4.308196      2.581468
  N      -6.911402      4.470691      1.303624
  C      -5.663798      4.941393      1.013788
  C      -5.301343      5.110644     -0.344290
  C      -4.038497      5.553502     -0.670868
  C      -3.091794      5.832616      0.342500
  C      -3.416031      5.689301      1.675930
  C      -4.715252      5.255163      2.045890
  C      -1.361956      0.247311      3.213174
  C      -1.640203      1.103751      1.977469
  O      -2.605830      2.154839      2.217646
  C      -3.750053      1.812176      2.891989
  O      -3.707703      1.859860      4.183506
  C      -4.953649      1.461602      2.207559
  N      -5.986965      1.092976      3.017291
  C      -7.127844      0.716632      2.432155
  N      -7.412273      0.635553      1.135835
  C      -6.405239      1.019758      0.289435
  C      -6.659851      0.977148     -1.102366
  C      -5.698265      1.374314     -2.012105
  C      -4.452384      1.839372     -1.552297
  C      -4.175176      1.890644     -0.195065
  C      -5.125476      1.467567      0.763053
  C      -4.117000     -0.194203      6.365791
  C      -5.214200     -0.050249      7.412373
  O      -5.831023      1.260711      7.291308
  C      -7.147140      1.285959      7.004752
  O      -7.857154      0.304415      6.871429
  C      -7.662987      2.700451      6.894557
  N      -7.139990      3.589046      7.727716
  C      -7.649209      4.847216      7.674719
  N      -8.586248      5.302573      6.868186
  C      -9.120422      4.402958      5.992098
  C     -10.122483      4.838471      5.090860
  C     -10.687620      3.945555      4.205849
  C     -10.273266      2.591641      4.185404
  C      -9.299034      2.138339      5.049609
  C      -8.698429      3.032498      5.972073
  H      -3.323655      4.008919      8.561507
  H      -4.228301      3.067636      7.354979
  H      -3.384640      5.957598      6.780844
  H      -4.913361      5.510769      7.616167
  H      -8.177549      3.897749      2.825642
  H      -6.041198      4.856262     -1.103749
  H      -3.758588      5.673904     -1.718933
  H      -2.089921      6.165349      0.065846
  H      -2.687320      5.915854      2.450353
  H      -2.284057     -0.306803      3.463118
  H      -0.609760     -0.511048      2.926788
  H      -1.995374      0.453026      1.157521
  H      -0.736737      1.635052      1.647000
  H      -7.931336      0.426788      3.117987
  H      -7.643333      0.628893     -1.421445
  H      -5.907935      1.338184     -3.082877
  H      -3.700521      2.181070     -2.266094
  H      -3.223243      2.293119      0.138839
  H      -4.540583      0.076342      5.388056
  H      -3.843950     -1.268896      6.327968
  H      -5.985153     -0.819613      7.276305
  H      -4.821444     -0.104544      8.438080
  H      -7.223804      5.558265      8.390249
  H     -10.418576      5.887505      5.123487
  H     -11.456640      4.281803      3.508445
  H     -10.722877      1.902216      3.469354
  H      -8.987266      1.096599      5.040375
  N      -1.253994      3.632626      4.368283
  N      -0.709938      4.452748      3.828120
97
Coordinates from ORCA-job orca E -6705.999176418172
  N      -2.243105      3.539821      6.820740
  Mo     -2.174913      2.056993      5.489696
  N      -2.931920      0.617760      6.610974
  C      -2.056303      0.048846      7.632247
  C      -1.007730      1.069252      8.056092
  N      -0.421488      1.725923      6.851255
  C       0.125335      3.076218      7.147427
  C      -1.029691      4.050637      7.429432
  C       0.603807      0.865988      6.195431
  C       0.498090      1.055522      4.683456
  N      -0.909316      0.993243      4.371162
  H      -0.755454      5.056127      7.056635
  H      -1.190482      4.156675      8.519006
  H       0.689836      3.390550      6.261097
  H       0.830620      3.031581      7.996817
  H       1.060394      0.258493      4.166917
  H       0.957203      2.018217      4.380017
  H       0.364384     -0.178145      6.435781
  H       1.606051      1.096636      6.593287
  H      -2.614948     -0.265142      8.533577
  H      -1.570638     -0.870969      7.240157
  H      -1.486060      1.854879      8.653893
  H      -0.213926      0.604164      8.665870
  C      -3.486474      3.888808      7.480672
  C      -4.113115      5.168370      6.935564
  O      -4.764435      4.855112      5.685023
  C      -4.361784      5.505430      4.576263
  O      -3.479571      6.347026      4.539844
  C      -5.184670      5.081024      3.380976
  N      -6.390537      4.597333      3.644940
  C      -7.182792      4.297376      2.585384
  N      -6.905044      4.466988      1.307271
  C      -5.660349      4.943682      1.014981
  C      -5.303780      5.119341     -0.343690
  C      -4.043400      5.566923     -0.673439
  C      -3.093865      5.845012      0.337566
  C      -3.412976      5.696196      1.671814
  C      -4.709542      5.257377      2.044992
  C      -1.368719      0.256036      3.210496
  C      -1.646225      1.116431      1.977110
  O      -2.610961      2.167341      2.222608
  C      -3.753117      1.822123      2.898882
  O      -3.708602      1.873250      4.189817
  C      -4.956054      1.460840      2.218821
  N      -5.983146      1.083510      3.032490
  C      -7.122202      0.695120      2.451668
  N      -7.410463      0.611040      1.156333
  C      -6.409864      1.003776      0.306060
  C      -6.668064      0.957581     -1.084925
  C      -5.712320      1.361562     -1.997824
  C      -4.468944      1.837630     -1.542450
  C      -4.188511      1.893623     -0.186066
  C      -5.132817      1.463873      0.775120
  C      -4.117454     -0.189177      6.358903
  C      -5.218575     -0.050511      7.401802
  O      -5.837602      1.259613      7.280539
  C      -7.154709      1.283532      7.000226
  O      -7.865049      0.301701      6.869592
  C      -7.671842      2.697677      6.891174
  N      -7.155747      3.583569      7.731234
  C      -7.666983      4.841127      7.680125
  N      -8.599015      5.298242      6.868888
  C      -9.125173      4.401532      5.984713
  C     -10.120132      4.839409      5.076772
  C     -10.675302      3.949586      4.182430
  C     -10.258049      2.596576      4.158999
  C      -9.291057      2.140776      5.030111
  C      -8.700932      3.031817      5.962231
  H      -3.314851      4.020401      8.567571
  H      -4.220941      3.076108      7.364591
  H      -3.371525      5.962222      6.778508
  H      -4.901998      5.521428      7.614056
  H      -8.162254      3.880360      2.830948
  H      -6.045874      4.865803     -1.101196
  H      -3.767089      5.691792     -1.721963
  H      -2.094025      6.181778      0.058524
  H      -2.681822      5.921211      2.444134
  H      -2.292718     -0.295499      3.459365
  H      -0.619099     -0.504002      2.922109
  H      -2.002976      0.468350      1.155743
  H      -0.742826      1.648219      1.647357
  H      -7.920458      0.397923      3.140810
  H      -7.649582      0.600873     -1.400717
  H      -5.924599      1.322084     -3.067966
  H      -3.722026      2.184073     -2.259158
  H      -3.239183      2.304911      0.144785
  H      -4.538679      0.084493      5.381013
  H      -3.843051     -1.263370      6.317691
  H      -5.987656     -0.820638      7.260173
  H      -4.830738     -0.107586      8.429244
  H      -7.248350      5.549492      8.402347
  H     -10.418646      5.887677      5.111621
  H     -11.438134      4.287793      3.479208
  H     -10.699893      1.910113      3.435329
  H      -8.977634      1.099573      5.018628
  N      -1.249650      3.638578      4.374035
  N      -0.705217      4.458417      3.833873
97
Coordinates from ORCA-job orca E -6705.999196875135
  N      -2.248497      3.539816      6.819967
  Mo     -2.179838      2.057537      5.487914
  N      -2.932518      0.616512      6.609604
  C      -2.054507      0.048190      7.629073
  C      -1.007111      1.069917      8.052339
  N      -0.423751      1.728633      6.847293
  C       0.120772      3.079766      7.143842
  C      -1.035735      4.051320      7.429062
  C       0.602377      0.871324      6.189477
  C       0.493992      1.061471      4.677751
  N      -0.913633      0.996201      4.367331
  H      -0.763552      5.058209      7.058527
  H      -1.195956      4.154529      8.519038
  H       0.682537      3.396209      6.256504
  H       0.828033      3.035919      7.991624
  H       1.057250      0.265825      4.160104
  H       0.950688      2.025249      4.374144
  H       0.365622     -0.173492      6.429460
  H       1.604691      1.103931      6.586000
  H      -2.611317     -0.267550      8.530960
  H      -1.567842     -0.870455      7.235429
  H      -1.485940      1.854186      8.651499
  H      -0.211732      0.605580      8.660641
  C      -3.492246      3.885226      7.481044
  C      -4.120558      5.165768      6.940073
  O      -4.768584      4.857074      5.686520
  C      -4.363784      5.511771      4.581388
  O      -3.481643      6.353623      4.549469
  C      -5.181371      5.088145      3.381942
  N      -6.388110      4.604116      3.640753
  C      -7.175414      4.303198      2.577697
  N      -6.891310      4.471383      1.300796
  C      -5.645707      4.949150      1.013994
  C      -5.282721      5.123863     -0.343158
  C      -4.021268      5.572827     -0.667045
  C      -3.077129      5.853315      0.348449
  C      -3.402564      5.705472      1.681229
  C      -4.700241      5.264819      2.048267
  C      -1.372330      0.257615      3.207423
  C      -1.653384      1.117188      1.974322
  O      -2.620531      2.165563      2.220926
  C      -3.760642      1.816971      2.899107
  O      -3.714195      1.869660      4.190142
  C      -4.962860      1.451218      2.220648
  N      -5.987820      1.069354      3.035044
  C      -7.124966      0.674993      2.454426
  N      -7.413103      0.588390      1.159209
  C      -6.415421      0.987666      0.308490
  C      -6.674154      0.941245     -1.082373
  C      -5.722508      1.355026     -1.995140
  C      -4.483108      1.841541     -1.539801
  C      -4.201855      1.896792     -0.183544
  C      -5.141523      1.456224      0.777258
  C      -4.117788     -0.191764      6.359998
  C      -5.217209     -0.052076      7.404717
  O      -5.837042      1.257882      7.282887
  C      -7.154918      1.282885      7.006651
  O      -7.868119      0.302107      6.883239
  C      -7.669518      2.697729      6.893496
  N      -7.150114      3.585262      7.729797
  C      -7.657681      4.844219      7.673884
  N      -8.588017      5.301065      6.860616
  C      -9.116964      4.402680      5.979802
  C     -10.109224      4.840499      5.068844
  C     -10.666868      3.948871      4.177884
  C     -10.255010      2.594152      4.160837
  C      -9.290500      2.138495      5.034746
  C      -8.697802      3.031385      5.963357
  H      -3.321035      4.013530      8.568390
  H      -4.225926      3.072165      7.362192
  H      -3.380950      5.962475      6.788453
  H      -4.912149      5.513462      7.618120
  H      -8.155823      3.885841      2.819212
  H      -6.020987      4.869494     -1.104090
  H      -3.739579      5.697763     -1.714107
  H      -2.076485      6.191392      0.073875
  H      -2.675368      5.932444      2.456755
  H      -2.294757     -0.296136      3.457266
  H      -0.621068     -0.500615      2.918616
  H      -2.009452      0.468304      1.153328
  H      -0.751714      1.651315      1.643616
  H      -7.922014      0.374932      3.143544
  H      -7.652944      0.576744     -1.397805
  H      -5.935049      1.315506     -3.065234
  H      -3.740040      2.196308     -2.256427
  H      -3.255989      2.315486      0.148111
  H      -4.540564      0.080281      5.382248
  H      -3.842810     -1.265845      6.320015
  H      -5.986385     -0.822463      7.265512
  H      -4.827102     -0.107624      8.431406
  H      -7.237462      5.553976      8.393754
  H     -10.403916      5.890005      5.098974
  H     -11.427456      4.286933      3.472125
  H     -10.698864      1.906317      3.439674
  H      -8.981043      1.096192      5.027822
  N      -1.258153      3.640567      4.371549
  N      -0.712842      4.460886      3.832893
97
Coordinates from ORCA-job orca E -6705.999212115879
  N      -2.247986      3.541581      6.820775
  Mo     -2.181538      2.062143      5.485347
  N      -2.932560      0.618307      6.604753
  C      -2.053278      0.047279      7.621553
  C      -1.005711      1.068138      8.046463
  N      -0.423515      1.729961      6.842551
  C       0.121077      3.080468      7.141893
  C      -1.035231      4.051092      7.430949
  C       0.601979      0.874441      6.181571
  C       0.491450      1.068106      4.670409
  N      -0.916422      1.003080      4.361192
  H      -0.763163      5.059124      7.063455
  H      -1.194852      4.150951      8.521350
  H       0.681321      3.399425      6.254492
  H       0.829494      3.034793      7.988591
  H       1.054665      0.274289      4.149963
  H       0.946953      2.033039      4.368881
  H       0.365930     -0.171021      6.419405
  H       1.604775      1.106494      6.577214
  H      -2.608905     -0.271080      8.523261
  H      -1.566867     -0.870250      7.224949
  H      -1.484392      1.850833      8.647794
  H      -0.209838      0.602521      8.653138
  C      -3.491596      3.883261      7.483890
  C      -4.121864      5.165438      6.949252
  O      -4.768963      4.861628      5.694177
  C      -4.362682      5.519383      4.591942
  O      -3.482271      6.363081      4.563615
  C      -5.176937      5.096713      3.389778
  N      -6.384381      4.612596      3.644691
  C      -7.167476      4.309951      2.579005
  N      -6.877982      4.476118      1.302925
  C      -5.631521      4.954329      1.020470
  C      -5.262612      5.126685     -0.335557
  C      -4.000165      5.576465     -0.654570
  C      -3.060890      5.860031      0.364761
  C      -3.392059      5.714507      1.696279
  C      -4.690760      5.272512      2.058136
  C      -1.376631      0.261013      3.204168
  C      -1.661519      1.117831      1.969878
  O      -2.627368      2.167043      2.217682
  C      -3.765988      1.818745      2.898797
  O      -3.716881      1.874111      4.189846
  C      -4.967950      1.446892      2.223725
  N      -5.989127      1.060136      3.040777
  C      -7.122740      0.652475      2.462498
  N      -7.410045      0.554783      1.167829
  C      -6.417690      0.962197      0.314686
  C      -6.676898      0.908140     -1.075816
  C      -5.731888      1.333134     -1.990340
  C      -4.499107      1.838557     -1.537433
  C      -4.216700      1.899538     -0.181612
  C      -5.149101      1.447172      0.780747
  C      -4.119280     -0.188348      6.355898
  C      -5.216982     -0.048345      7.402534
  O      -5.836795      1.261725      7.282368
  C      -7.151670      1.286098      6.992749
  O      -7.860975      0.304315      6.855526
  C      -7.668040      2.700807      6.882640
  N      -7.148629      3.587789      7.719544
  C      -7.657681      4.846291      7.666105
  N      -8.589068      5.303447      6.854255
  C      -9.118661      4.405550      5.973413
  C     -10.113127      4.843455      5.064900
  C     -10.672600      3.951985      4.174929
  C     -10.260790      2.597328      4.156844
  C      -9.293995      2.141668      5.028228
  C      -8.698757      3.034539      5.955168
  H      -3.320084      4.006838      8.571716
  H      -4.224939      3.070286      7.361788
  H      -3.384069      5.964650      6.801889
  H      -4.914673      5.507744      7.628466
  H      -8.149049      3.893173      2.817461
  H      -5.997450      4.870765     -1.099248
  H      -3.713352      5.700483     -1.700346
  H      -2.059411      6.198629      0.093883
  H      -2.668320      5.944072      2.474521
  H      -2.297972     -0.293161      3.457139
  H      -0.625016     -0.496942      2.915670
  H      -2.020904      0.467398      1.151613
  H      -0.760835      1.650925      1.634877
  H      -7.916843      0.348755      3.153282
  H      -7.651041      0.529568     -1.389193
  H      -5.944708      1.288186     -3.060164
  H      -3.762385      2.203063     -2.255738
  H      -3.276538      2.331626      0.149270
  H      -4.543433      0.085071      5.379075
  H      -3.845654     -1.262687      6.314542
  H      -5.986620     -0.818588      7.264358
  H      -4.825306     -0.103914      8.428566
  H      -7.236972      5.555691      8.386012
  H     -10.408341      5.892764      5.096511
  H     -11.434846      4.289999      3.470927
  H     -10.706683      1.909460      3.436967
  H      -8.984750      1.099344      5.020615
  N      -1.261305      3.645661      4.369976
  N      -0.714764      4.465713      3.831962
97
Coordinates from ORCA-job orca E -6705.999230899382
  N      -2.247106      3.543780      6.824254
  Mo     -2.184940      2.068673      5.483754
  N      -2.933119      0.620773      6.600076
  C      -2.051625      0.045613      7.612469
  C      -1.003076      1.064668      8.039014
  N      -0.423465      1.730619      6.836266
  C       0.121859      3.080137      7.138937
  C      -1.033748      4.049157      7.436026
  C       0.600063      0.877315      6.169614
  C       0.485301      1.076216      4.659372
  N      -0.923289      1.011831      4.353060
  H      -0.761803      5.059493      7.074695
  H      -1.191662      4.142304      8.527339
  H       0.678156      3.402900      6.250417
  H       0.833579      3.031767      7.982690
  H       1.047651      0.284614      4.134671
  H       0.939557      2.042497      4.360355
  H       0.364709     -0.168978      6.404403
  H       1.604080      1.108124      6.562874
  H      -2.605181     -0.276321      8.514226
  H      -1.566278     -0.870518      7.211255
  H      -1.480730      1.845289      8.643847
  H      -0.206155      0.596930      8.642641
  C      -3.490557      3.880793      7.490023
  C      -4.122852      5.164987      6.962255
  O      -4.766808      4.867220      5.704083
  C      -4.357963      5.528408      4.605290
  O      -3.479405      6.374169      4.581762
  C      -5.167349      5.106399      3.399098
  N      -6.375289      4.621079      3.649205
  C      -7.153386      4.316595      2.580395
  N      -6.857765      4.480310      1.305346
  C      -5.611011      4.960382      1.027999
  C      -5.236263      5.131188     -0.326647
  C      -3.973458      5.583587     -0.640466
  C      -3.039843      5.871647      0.382945
  C      -3.376927      5.727844      1.713135
  C      -4.675966      5.282511      2.069582
  C      -1.385648      0.270501      3.196478
  C      -1.674312      1.128821      1.963934
  O      -2.641587      2.175594      2.216935
  C      -3.776300      1.822524      2.902367
  O      -3.722710      1.881757      4.193055
  C      -4.976975      1.436883      2.233425
  N      -5.989180      1.036480      3.055409
  C      -7.118249      0.609727      2.481921
  N      -7.408612      0.504642      1.188453
  C      -6.426865      0.928450      0.330783
  C      -6.690391      0.869816     -1.058695
  C      -5.756241      1.311303     -1.976584
  C      -4.530727      1.838434     -1.528557
  C      -4.243850      1.903529     -0.173859
  C      -5.164610      1.434177      0.791484
  C      -4.120795     -0.185068      6.352297
  C      -5.217018     -0.043249      7.400323
  O      -5.837719      1.266323      7.278550
  C      -7.150752      1.289637      6.981741
  O      -7.858506      0.307157      6.840786
  C      -7.668225      2.704074      6.870736
  N      -7.152128      3.591217      7.709445
  C      -7.662039      4.849424      7.654831
  N      -8.590721      5.306197      6.839703
  C      -9.116833      4.408154      5.956833
  C     -10.108043      4.845756      5.044620
  C     -10.664168      3.953987      4.152851
  C     -10.252205      2.599391      4.136604
  C      -9.288379      2.144125      5.011523
  C      -8.696499      3.037300      5.940199
  H      -3.318783      3.998827      8.578391
  H      -4.223867      3.068274      7.363984
  H      -3.387302      5.967513      6.821736
  H      -4.918607      5.500279      7.641518
  H      -8.136159      3.900645      2.814981
  H      -5.967063      4.872619     -1.093278
  H      -3.681372      5.706795     -1.684868
  H      -2.038046      6.212444      0.116054
  H      -2.657423      5.960857      2.494121
  H      -2.306463     -0.284093      3.450622
  H      -0.634316     -0.486826      2.905793
  H      -2.034799      0.479488      1.145300
  H      -0.775622      1.664575      1.627884
  H      -7.904200      0.292236      3.176002
  H      -7.659127      0.474702     -1.368312
  H      -5.972134      1.262842     -3.045647
  H      -3.803730      2.216173     -2.249928
  H      -3.310247      2.351516      0.154820
  H      -4.546630      0.088284      5.376079
  H      -3.848041     -1.259559      6.310993
  H      -5.986804     -0.813803      7.264486
  H      -4.824269     -0.096311      8.426038
  H      -7.244563      5.558756      8.376631
  H     -10.403866      5.894931      5.075122
  H     -11.423816      4.291750      3.445905
  H     -10.695593      1.911326      3.415353
  H      -8.979404      1.101825      5.005268
  N      -1.264462      3.652533      4.370707
  N      -0.712660      4.471390      3.836070
97
Coordinates from ORCA-job orca E -6705.999257132514
  N      -2.243412      3.548302      6.831645
  Mo     -2.188947      2.081833      5.481231
  N      -2.935227      0.626622      6.590346
  C      -2.051136      0.042630      7.595122
  C      -1.000514      1.057458      8.026449
  N      -0.423125      1.731008      6.827015
  C       0.124776      3.077696      7.137377
  C      -1.028684      4.045218      7.446915
  C       0.596845      0.881093      6.151017
  C       0.476632      1.090512      4.642492
  N      -0.932967      1.028970      4.339882
  H      -0.755268      5.058888      7.096053
  H      -1.184494      4.127303      8.539463
  H       0.676610      3.407022      6.248485
  H       0.840371      3.022954      7.977431
  H       1.037198      0.302867      4.110084
  H       0.929865      2.058978      4.349236
  H       0.361405     -0.166543      6.379589
  H       1.602771      1.108445      6.541403
  H      -2.602114     -0.286009      8.496085
  H      -1.567952     -0.870968      7.185495
  H      -1.476676      1.834355      8.637221
  H      -0.202843      0.585129      8.625463
  C      -3.486088      3.881078      7.500859
  C      -4.119333      5.168379      6.981798
  O      -4.760877      4.878168      5.720901
  C      -4.347366      5.541245      4.625627
  O      -3.469037      6.387378      4.607140
  C      -5.151995      5.120973      3.415331
  N      -6.360689      4.634748      3.660216
  C      -7.133493      4.328575      2.588244
  N      -6.830778      4.488245      1.314174
  C      -5.583556      4.969900      1.042389
  C      -5.201677      5.137217     -0.310795
  C      -3.938178      5.591413     -0.618925
  C      -3.011206      5.885793      0.408936
  C      -3.355418      5.745912      1.737625
  C      -4.655012      5.297184      2.088206
  C      -1.398836      0.288657      3.184196
  C      -1.692404      1.149290      1.954252
  O      -2.660841      2.193048      2.216010
  C      -3.789530      1.831695      2.907208
  O      -3.730819      1.899107      4.197335
  C      -4.986203      1.420149      2.247085
  N      -5.984458      0.999996      3.076591
  C      -7.105654      0.543217      2.510722
  N      -7.400781      0.426740      1.219265
  C      -6.435154      0.872858      0.354442
  C      -6.705321      0.806116     -1.033371
  C      -5.787044      1.268436     -1.957026
  C      -4.571874      1.825666     -1.517203
  C      -4.278798      1.899759     -0.164310
  C      -5.182706      1.409472      0.806487
  C      -4.124826     -0.176473      6.341490
  C      -5.218660     -0.035741      7.392408
  O      -5.841993      1.272843      7.272010
  C      -7.150741      1.294522      6.956862
  O      -7.853125      0.310796      6.798341
  C      -7.671318      2.708389      6.849939
  N      -7.160783      3.593220      7.694306
  C      -7.673061      4.850609      7.643059
  N      -8.600015      5.308711      6.826809
  C      -9.120910      4.413245      5.938235
  C     -10.110181      4.852578      5.024762
  C     -10.661084      3.963693      4.126817
  C     -10.245407      2.610365      4.105542
  C      -9.283360      2.153558      4.981699
  C      -8.696982      3.043555      5.916816
  H      -3.313434      3.992322      8.589798
  H      -4.220327      3.069957      7.370524
  H      -3.384994      5.973265      6.848426
  H      -4.917252      5.496817      7.661876
  H      -8.117905      3.914188      2.818701
  H      -5.927625      4.874447     -1.080559
  H      -3.639796      5.712077     -1.661849
  H      -2.008970      6.228690      0.146414
  H      -2.640986      5.983841      2.521694
  H      -2.319416     -0.265640      3.440124
  H      -0.648624     -0.468526      2.890532
  H      -2.055384      0.501839      1.135272
  H      -0.796375      1.688260      1.616380
  H      -7.879106      0.207127      3.210177
  H      -7.666099      0.387695     -1.337059
  H      -6.007584      1.213241     -3.024831
  H      -3.858784      2.219447     -2.243842
  H      -3.354563      2.370110      0.159857
  H      -4.553572      0.100560      5.367399
  H      -3.853612     -1.251062      6.295947
  H      -5.987697     -0.807448      7.258660
  H      -4.824018     -0.086874      8.417423
  H      -7.259855      5.557645      8.369590
  H     -10.408927      5.900807      5.059211
  H     -11.419200      4.302922      3.418910
  H     -10.684383      1.924602      3.379419
  H      -8.972519      1.112014      4.971808
  N      -1.267558      3.666851      4.374074
  N      -0.708693      4.483830      3.843593
97
Coordinates from ORCA-job orca E -6705.999280534019
  N      -2.242707      3.550496      6.838491
  Mo     -2.195549      2.092070      5.479044
  N      -2.938015      0.629801      6.582158
  C      -2.050261      0.038227      7.579171
  C      -0.997400      1.049451      8.013386
  N      -0.424180      1.730212      6.816215
  C       0.125663      3.074651      7.132624
  C      -1.025980      4.039538      7.455999
  C       0.592000      0.883835      6.130402
  C       0.465603      1.103330      4.623886
  N      -0.945186      1.043816      4.325904
  H      -0.752129      5.056830      7.115951
  H      -1.178645      4.109842      8.549853
  H       0.671765      3.410556      6.242699
  H       0.846231      3.014587      7.968054
  H       1.024487      0.319816      4.083763
  H       0.917535      2.073969      4.335758
  H       0.356568     -0.165019      6.353262
  H       1.599989      1.107929      6.517371
  H      -2.598207     -0.296109      8.479880
  H      -1.569599     -0.873135      7.161666
  H      -1.471526      1.822552      8.630496
  H      -0.197805      0.573326      8.606775
  C      -3.483476      3.880881      7.512405
  C      -4.115586      5.173006      7.003601
  O      -4.755846      4.892384      5.740010
  C      -4.337934      5.558636      4.648549
  O      -3.460850      6.406211      4.636301
  C      -5.135876      5.138810      3.433509
  N      -6.344051      4.647987      3.672056
  C      -7.108821      4.335304      2.596475
  N      -6.797610      4.488984      1.323610
  C      -5.551558      4.976596      1.058294
  C      -5.161286      5.139576     -0.293164
  C      -3.899038      5.601134     -0.594883
  C      -2.981446      5.907931      0.437845
  C      -3.333734      5.772140      1.764721
  C      -4.632306      5.315040      2.108895
  C      -1.413852      0.309456      3.167657
  C      -1.712636      1.176693      1.943611
  O      -2.685529      2.213922      2.216351
  C      -3.806546      1.839601      2.913303
  O      -3.742521      1.912762      4.202806
  C      -4.997970      1.399814      2.262103
  N      -5.978532      0.953683      3.099283
  C      -7.091391      0.466861      2.541905
  N      -7.393854      0.344042      1.252747
  C      -6.447086      0.815897      0.380524
  C      -6.726307      0.744005     -1.005197
  C      -5.826493      1.229237     -1.935330
  C      -4.621585      1.815079     -1.504573
  C      -4.319998      1.895265     -0.153930
  C      -5.204917      1.383398      0.823094
  C      -4.130752     -0.169954      6.336448
  C      -5.220207     -0.026209      7.391840
  O      -5.845272      1.281354      7.270187
  C      -7.149091      1.300805      6.934238
  O      -7.845116      0.315446      6.759000
  C      -7.672863      2.713632      6.828690
  N      -7.170193      3.597301      7.678937
  C      -7.684441      4.853716      7.628176
  N      -8.607554      5.312312      6.807836
  C      -9.120975      4.418309      5.913478
  C     -10.106092      4.858477      4.995974
  C     -10.649400      3.971873      4.091067
  C     -10.229505      2.619906      4.066769
  C      -9.271433      2.162378      4.946943
  C      -8.693225      3.049722      5.889758
  H      -3.308503      3.984154      8.601793
  H      -4.219915      3.072422      7.377896
  H      -3.380491      5.978411      6.877592
  H      -4.914054      5.496121      7.685594
  H      -8.093776      3.919663      2.821993
  H      -5.880133      4.867775     -1.066437
  H      -3.594739      5.718989     -1.636449
  H      -1.980121      6.257336      0.180476
  H      -2.626927      6.019547      2.552589
  H      -2.333612     -0.246628      3.423108
  H      -0.664233     -0.445741      2.867562
  H      -2.074760      0.533567      1.120899
  H      -0.819929      1.722358      1.607706
  H      -7.848636      0.106426      3.247273
  H      -7.678660      0.302502     -1.302632
  H      -6.053767      1.169655     -3.001485
  H      -3.923785      2.225851     -2.236637
  H      -3.404623      2.386617      0.164393
  H      -4.563635      0.108438      5.364444
  H      -3.862020     -1.244994      6.289270
  H      -5.989118     -0.799176      7.264631
  H      -4.821167     -0.071808      8.415336
  H      -7.276293      5.559671      8.358628
  H     -10.407721      5.905813      5.032516
  H     -11.404502      4.312063      3.380417
  H     -10.661519      1.935655      3.335071
  H      -8.957633      1.121938      4.934560
  N      -1.272273      3.678496      4.377997
  N      -0.703069      4.491955      3.852842
97
Coordinates from ORCA-job orca E -6705.999304627261
  N      -2.247995      3.550948      6.840622
  Mo     -2.204597      2.096991      5.475936
  N      -2.941118      0.629919      6.577239
  C      -2.048884      0.035873      7.568858
  C      -0.995409      1.046584      8.002552
  N      -0.427453      1.731902      6.805623
  C       0.121897      3.075876      7.124234
  C      -1.029579      4.036962      7.457672
  C       0.586884      0.888876      6.113205
  C       0.455205      1.113945      4.608205
  N      -0.956467      1.053478      4.314538
  H      -0.757601      5.057017      7.124370
  H      -1.178987      4.099230      8.552473
  H       0.662845      3.416351      6.232953
  H       0.846758      3.014068      7.955843
  H       1.013576      0.333601      4.063046
  H       0.904984      2.086331      4.322366
  H       0.352936     -0.160890      6.333255
  H       1.596114      1.112380      6.497315
  H      -2.593590     -0.301588      8.470315
  H      -1.569259     -0.873901      7.146787
  H      -1.468493      1.816844      8.623963
  H      -0.192886      0.569751      8.591403
  C      -3.486013      3.881546      7.519471
  C      -4.115654      5.178134      7.019041
  O      -4.756267      4.906039      5.754075
  C      -4.333181      5.574394      4.665776
  O      -3.455327      6.421267      4.659295
  C      -5.125027      5.155596      3.446774
  N      -6.333109      4.661497      3.679386
  C      -7.090422      4.342809      2.600646
  N      -6.771074      4.490551      1.328978
  C      -5.525599      4.982516      1.069680
  C      -5.126561      5.139891     -0.280062
  C      -3.864778      5.606315     -0.575773
  C      -2.956073      5.924696      0.461347
  C      -3.316687      5.794349      1.786372
  C      -4.614876      5.331045      2.124562
  C      -1.425494      0.324258      3.153440
  C      -1.729278      1.196935      1.934887
  O      -2.708211      2.226769      2.215420
  C      -3.822650      1.839634      2.915874
  O      -3.756445      1.916251      4.205351
  C      -5.007911      1.377742      2.268277
  N      -5.977207      0.912995      3.108180
  C      -7.083948      0.408358      2.554273
  N      -7.390674      0.285441      1.266208
  C      -6.454812      0.773576      0.391233
  C      -6.738458      0.699968     -0.993468
  C      -5.848612      1.197887     -1.926545
  C      -4.649211      1.797665     -1.499740
  C      -4.343703      1.880322     -0.150142
  C      -5.219126      1.358146      0.829886
  C      -4.136256     -0.168428      6.338017
  C      -5.219867     -0.020385      7.399470
  O      -5.847348      1.285967      7.277510
  C      -7.145848      1.303826      6.919193
  O      -7.834463      0.317228      6.723620
  C      -7.672818      2.715841      6.818540
  N      -7.177846      3.595950      7.677114
  C      -7.694313      4.851305      7.631121
  N      -8.615668      5.312315      6.810057
  C      -9.121918      4.422485      5.907633
  C     -10.104689      4.865991      4.989215
  C     -10.640269      3.985003      4.074262
  C     -10.213815      2.635313      4.040414
  C      -9.258047      2.174604      4.921398
  C      -8.688550      3.055604      5.875600
  H      -3.307736      3.978874      8.608935
  H      -4.224841      3.075690      7.382982
  H      -3.378210      5.982123      6.897640
  H      -4.912694      5.499122      7.703654
  H      -8.075563      3.925069      2.821738
  H      -5.838677      4.859799     -1.056571
  H      -3.555169      5.720006     -1.616275
  H      -1.955124      6.278776      0.208959
  H      -2.617267      6.050167      2.578106
  H      -2.343349     -0.235625      3.407845
  H      -0.674842     -0.427572      2.847498
  H      -2.088260      0.556942      1.108407
  H      -0.839822      1.749653      1.601856
  H      -7.830574      0.030524      3.261971
  H      -7.685592      0.245883     -1.288670
  H      -6.079376      1.136673     -2.991844
  H      -3.958607      2.216613     -2.233995
  H      -3.432366      2.381214      0.164867
  H      -4.574052      0.108774      5.367848
  H      -3.869089     -1.243825      6.291150
  H      -5.988390     -0.795169      7.281636
  H      -4.813672     -0.059030      8.420366
  H      -7.291110      5.553971      8.367518
  H     -10.410347      5.911902      5.032600
  H     -11.393739      4.328234      3.363364
  H     -10.638044      1.955111      3.300434
  H      -8.938338      1.136251      4.900497
  N      -1.282551      3.685642      4.378218
  N      -0.705092      4.495497      3.856302
97
Coordinates from ORCA-job orca E -6705.999326788016
  N      -2.258808      3.548377      6.845019
  Mo     -2.219895      2.098967      5.474754
  N      -2.945445      0.626246      6.575898
  C      -2.046047      0.031985      7.560921
  C      -0.991962      1.043690      7.990473
  N      -0.433463      1.733781      6.791794
  C       0.114371      3.078131      7.111129
  C      -1.037327      4.034053      7.456979
  C       0.578463      0.895155      6.090717
  C       0.438535      1.126050      4.587643
  N      -0.974529      1.063004      4.300965
  H      -0.770083      5.056901      7.128409
  H      -1.180317      4.089116      8.553057
  H       0.648103      3.423642      6.217549
  H       0.845237      3.015349      7.937417
  H       0.995968      0.349383      4.036322
  H       0.885082      2.100484      4.303221
  H       0.347040     -0.155730      6.308041
  H       1.589275      1.118558      6.470783
  H      -2.585329     -0.307952      8.464651
  H      -1.567363     -0.876107      7.134288
  H      -1.462850      1.810815      8.617306
  H      -0.184176      0.567287      8.572443
  C      -3.492498      3.881579      7.530388
  C      -4.117154      5.183814      7.038149
  O      -4.755266      4.921419      5.769968
  C      -4.326025      5.595723      4.687163
  O      -3.451963      6.446479      4.691475
  C      -5.102854      5.173930      3.459843
  N      -6.307016      4.664586      3.679570
  C      -7.048345      4.334403      2.593443
  N      -6.716072      4.482194      1.325047
  C      -5.474977      4.990910      1.078823
  C      -5.062498      5.149632     -0.266938
  C      -3.804749      5.634121     -0.549974
  C      -2.913204      5.970841      0.496269
  C      -3.287054      5.839278      1.817367
  C      -4.581390      5.356042      2.142764
  C      -1.444721      0.344164      3.133858
  C      -1.758704      1.226580      1.925147
  O      -2.747745      2.243624      2.218529
  C      -3.851300      1.836262      2.924776
  O      -3.779873      1.914101      4.213790
  C      -5.029916      1.346984      2.284443
  N      -5.980441      0.855658      3.130300
  C      -7.079476      0.326093      2.584311
  N      -7.395231      0.202591      1.298491
  C      -6.478291      0.715744      0.417626
  C      -6.772227      0.640784     -0.964832
  C      -5.902676      1.163074     -1.903822
  C      -4.713605      1.788447     -1.484997
  C      -4.397993      1.872352     -0.137786
  C      -5.252580      1.327056      0.847949
  C      -4.142908     -0.171453      6.346426
  C      -5.219549     -0.016319      7.414452
  O      -5.848072      1.289057      7.290012
  C      -7.138996      1.305338      6.903119
  O      -7.818947      0.317601      6.685508
  C      -7.667611      2.716557      6.801595
  N      -7.182194      3.595163      7.667392
  C      -7.698979      4.849912      7.620056
  N      -8.614608      5.312014      6.792929
  C      -9.111348      4.424031      5.883512
  C     -10.087254      4.869053      4.958486
  C     -10.612290      3.991274      4.034411
  C     -10.180906      2.643177      3.997485
  C      -9.231692      2.181032      4.884667
  C      -8.674093      3.058218      5.849568
  H      -3.309688      3.972826      8.619713
  H      -4.234882      3.079350      7.392739
  H      -3.376134      5.985466      6.923131
  H      -4.913404      5.503655      7.724248
  H      -8.029877      3.903154      2.804344
  H      -5.761871      4.857030     -1.050346
  H      -3.486659      5.749607     -1.587760
  H      -1.915286      6.340404      0.254352
  H      -2.601688      6.108977      2.616671
  H      -2.358428     -0.223527      3.386519
  H      -0.691790     -0.400669      2.816557
  H      -2.112886      0.591572      1.092822
  H      -0.874999      1.790813      1.596026
  H      -7.809981     -0.073262      3.297505
  H      -7.710672      0.165509     -1.254390
  H      -6.141850      1.100810     -2.967177
  H      -4.038945      2.226161     -2.223152
  H      -3.495004      2.392211      0.170511
  H      -4.585877      0.102008      5.377534
  H      -3.877301     -1.247315      6.302498
  H      -5.988173     -0.792651      7.308468
  H      -4.804800     -0.046237      8.432136
  H      -7.302223      5.551339      8.361161
  H     -10.395740      5.914043      5.004026
  H     -11.360567      4.336052      3.318826
  H     -10.595089      1.964908      3.250050
  H      -8.906077      1.144692      4.859593
  N      -1.303282      3.692153      4.379191
  N      -0.717733      4.497668      3.859340
97
Coordinates from ORCA-job orca E -6705.999337544427
  N      -2.266657      3.545753      6.843627
  Mo     -2.229065      2.094741      5.474149
  N      -2.947222      0.622312      6.580031
  C      -2.043636      0.032392      7.563794
  C      -0.989572      1.046703      7.986855
  N      -0.437267      1.735747      6.784569
  C       0.108952      3.081748      7.099862
  C      -1.043331      4.035410      7.449088
  C       0.574064      0.898044      6.081596
  C       0.429570      1.126993      4.578804
  N      -0.984182      1.060975      4.296578
  H      -0.780505      5.058594      7.118067
  H      -1.181830      4.091255      8.545751
  H       0.638785      3.427021      6.203890
  H       0.843164      3.021363      7.923366
  H       0.986227      0.350083      4.026981
  H       0.874424      2.101420      4.291413
  H       0.344832     -0.152957      6.300662
  H       1.585338      1.123302      6.459345
  H      -2.579475     -0.305642      8.470285
  H      -1.564931     -0.876073      7.137989
  H      -1.458794      1.814026      8.614645
  H      -0.178329      0.572548      8.565870
  C      -3.497293      3.881179      7.533255
  C      -4.119832      5.185796      7.044695
  O      -4.755587      4.928867      5.774177
  C      -4.322728      5.607897      4.695297
  O      -3.450320      6.460208      4.706680
  C      -5.091747      5.186838      3.462898
  N      -6.293748      4.669506      3.675438
  C      -7.027836      4.337359      2.584999
  N      -6.690173      4.490103      1.318674
  C      -5.450701      5.006014      1.079809
  C      -5.031806      5.167666     -0.263687
  C      -3.774610      5.657612     -0.539720
  C      -2.890687      5.998954      0.511569
  C      -3.271441      5.865751      1.830460
  C      -4.564653      5.374841      2.148775
  C      -1.454618      0.346864      3.126734
  C      -1.774525      1.233124      1.922597
  O      -2.769376      2.243280      2.220601
  C      -3.867954      1.826605      2.929301
  O      -3.794241      1.903143      4.218305
  C      -5.043936      1.328689      2.290322
  N      -5.988027      0.825774      3.136376
  C      -7.084554      0.290021      2.591301
  N      -7.403526      0.170864      1.305835
  C      -6.492345      0.693987      0.424839
  C      -6.789189      0.621724     -0.957161
  C      -5.925676      1.152929     -1.896680
  C      -4.739480      1.784245     -1.478507
  C      -4.420935      1.865164     -0.131824
  C      -5.269845      1.312068      0.854453
  C      -4.144787     -0.177107      6.357487
  C      -5.217953     -0.016088      7.428406
  O      -5.847084      1.288641      7.300717
  C      -7.135598      1.304140      6.905220
  O      -7.814002      0.316061      6.684760
  C      -7.663555      2.715402      6.799123
  N      -7.183592      3.594576      7.667628
  C      -7.701598      4.848648      7.617557
  N      -8.614586      5.309348      6.786595
  C      -9.105059      4.421003      5.874237
  C     -10.077534      4.864475      4.944747
  C     -10.595488      3.986357      4.017097
  C     -10.159665      2.639659      3.980208
  C      -9.213701      2.179048      4.871548
  C      -8.664502      3.056223      5.841200
  H      -3.311309      3.970495      8.622224
  H      -4.241320      3.080397      7.396348
  H      -3.377826      5.987099      6.933689
  H      -4.916544      5.504258      7.730904
  H      -8.007704      3.899543      2.790280
  H      -5.726104      4.873444     -1.050943
  H      -3.452007      5.775030     -1.575871
  H      -1.893376      6.373812      0.275385
  H      -2.592157      6.138628      2.633809
  H      -2.365611     -0.225539      3.378813
  H      -0.699903     -0.393914      2.804170
  H      -2.125717      0.599509      1.087942
  H      -0.894019      1.803243      1.595000
  H      -7.809231     -0.119311      3.304736
  H      -7.724809      0.140455     -1.246002
  H      -6.167314      1.092367     -2.959563
  H      -4.068482      2.227961     -2.216418
  H      -3.519597      2.388783      0.174928
  H      -4.589611      0.091078      5.387890
  H      -3.879239     -1.253174      6.318558
  H      -5.986872     -0.793023      7.329696
  H      -4.798206     -0.040285      8.444195
  H      -7.308836      5.550963      8.359914
  H     -10.388975      5.908604      4.990147
  H     -11.341031      4.329928      3.298067
  H     -10.567365      1.961092      3.229443
  H      -8.882843      1.144463      4.844892
  N      -1.317498      3.689640      4.375240
  N      -0.728681      4.492292      3.854639
97
Coordinates from ORCA-job orca E -6705.999347634112
  N      -2.267294      3.544490      6.844062
  Mo     -2.230263      2.091364      5.476329
  N      -2.947394      0.620660      6.584546
  C      -2.043359      0.032966      7.569186
  C      -0.989107      1.048208      7.989432
  N      -0.437926      1.735160      6.785243
  C       0.108889      3.081572      7.098214
  C      -1.042937      4.036756      7.445226
  C       0.573065      0.896257      6.083091
  C       0.427879      1.122983      4.579965
  N      -0.986013      1.056751      4.298597
  H      -0.781167      5.058587      7.109336
  H      -1.179619      4.097146      8.541898
  H       0.639378      3.424622      6.201757
  H       0.842879      3.022007      7.921950
  H       0.983848      0.344791      4.029198
  H       0.872964      2.096740      4.290681
  H       0.343714     -0.154441      6.303512
  H       1.584363      1.121751      6.460604
  H      -2.578333     -0.303436      8.476821
  H      -1.564627     -0.876168      7.144827
  H      -1.457544      1.816772      8.616292
  H      -0.177343      0.574881      8.568401
  C      -3.496899      3.882115      7.534296
  C      -4.118697      5.186283      7.043637
  O      -4.752636      4.928176      5.772397
  C      -4.320518      5.608924      4.694260
  O      -3.449884      6.462968      4.706847
  C      -5.088149      5.187748      3.460862
  N      -6.288034      4.665116      3.672239
  C      -7.021995      4.335384      2.580865
  N      -6.685737      4.494699      1.315000
  C      -5.447525      5.014263      1.077426
  C      -5.029704      5.180935     -0.265804
  C      -3.773526      5.674254     -0.540812
  C      -2.890475      6.015283      0.511419
  C      -3.270761      5.878051      1.830038
  C      -4.562216      5.382092      2.147291
  C      -1.457354      0.342979      3.128841
  C      -1.779253      1.229135      1.924955
  O      -2.774323      2.238645      2.223987
  C      -3.872202      1.820960      2.933267
  O      -3.797591      1.897217      4.221955
  C      -5.048081      1.322366      2.294626
  N      -5.990285      0.815350      3.140339
  C      -7.085497      0.277217      2.594999
  N      -7.404962      0.159807      1.309434
  C      -6.496483      0.688701      0.429019
  C      -6.794950      0.620427     -0.952872
  C      -5.934764      1.158305     -1.891578
  C      -4.750439      1.792828     -1.472638
  C      -4.430222      1.869701     -0.126132
  C      -5.275653      1.309553      0.859169
  C      -4.144199     -0.179922      6.362214
  C      -5.218077     -0.018350      7.432160
  O      -5.846553      1.286532      7.303652
  C      -7.134009      1.302727      6.905521
  O      -7.813256      0.315062      6.685600
  C      -7.660017      2.714631      6.795540
  N      -7.180302      3.594833      7.663175
  C      -7.697573      4.849187      7.610145
  N      -8.609780      5.308782      6.777713
  C      -9.099393      4.419354      5.865964
  C     -10.071006      4.861274      4.934763
  C     -10.587708      3.981438      4.008060
  C     -10.151514      2.634816      3.973394
  C      -9.206441      2.175656      4.866446
  C      -8.658907      3.054596      5.835310
  H      -3.310127      3.973484      8.622928
  H      -4.241495      3.081521      7.399348
  H      -3.376962      5.987862      6.932796
  H      -4.916532      5.505421      7.728264
  H      -8.000398      3.893775      2.785032
  H      -5.723968      4.888118     -1.053602
  H      -3.450764      5.794897     -1.576533
  H      -1.894191      6.393386      0.276070
  H      -2.592100      6.151315      2.633845
  H      -2.367890     -0.229864      3.381625
  H      -0.702511     -0.397361      2.805611
  H      -2.131497      0.595074      1.091080
  H      -0.899620      1.799698      1.595866
  H      -7.808301     -0.136061      3.308060
  H      -7.729456      0.136917     -1.241763
  H      -6.177745      1.100680     -2.954320
  H      -4.081917      2.241740     -2.209643
  H      -3.530276      2.395589      0.181060
  H      -4.587973      0.086529      5.391646
  H      -3.878214     -1.255948      6.325197
  H      -5.987263     -0.794909      7.332479
  H      -4.799031     -0.043072      8.448220
  H      -7.305600      5.552587      8.351879
  H     -10.382875      5.905340      4.978544
  H     -11.332445      4.323556      3.287473
  H     -10.558564      1.955132      3.223273
  H      -8.875366      1.141161      4.841638
  N      -1.320900      3.685914      4.373589
  N      -0.734239      4.488054      3.849854
97
Coordinates from ORCA-job orca E -6705.999353455119
  N      -2.268545      3.544668      6.843596
  Mo     -2.233914      2.090261      5.476695
  N      -2.948557      0.620588      6.587191
  C      -2.042800      0.034254      7.571032
  C      -0.987827      1.050114      7.987862
  N      -0.439479      1.735727      6.781527
  C       0.108384      3.082369      7.092405
  C      -1.042603      4.038759      7.439816
  C       0.570220      0.896123      6.078183
  C       0.422140      1.121291      4.575040
  N      -0.992274      1.054908      4.296368
  H      -0.782132      5.059521      7.099774
  H      -1.176025      4.102711      8.536717
  H       0.637927      3.424063      6.194842
  H       0.843466      3.022980      7.915145
  H       0.976790      0.342105      4.024296
  H       0.866985      2.094563      4.283728
  H       0.341187     -0.154414      6.299720
  H       1.582119      1.121819      6.453894
  H      -2.575705     -0.301248      8.480234
  H      -1.564675     -0.875272      7.146803
  H      -1.454704      1.819642      8.614717
  H      -0.174850      0.577300      8.565538
  C      -3.496771      3.881753      7.536246
  C      -4.119625      5.186061      7.047644
  O      -4.749764      4.929487      5.774101
  C      -4.317022      5.614058      4.698968
  O      -3.449045      6.470691      4.715675
  C      -5.080562      5.194047      3.462324
  N      -6.279106      4.666785      3.669504
  C      -7.009885      4.338863      2.575346
  N      -6.670879      4.502497      1.310772
  C      -5.433327      5.025551      1.077594
  C      -5.012487      5.195430     -0.264350
  C      -3.756857      5.692527     -0.535070
  C      -2.877998      6.034862      0.520401
  C      -3.261496      5.894807      1.837765
  C      -4.552090      5.393779      2.150666
  C      -1.465892      0.341896      3.126963
  C      -1.790575      1.228473      1.923932
  O      -2.785355      2.237033      2.226094
  C      -3.881521      1.817587      2.937342
  O      -3.804510      1.894315      4.225530
  C      -5.056237      1.314035      2.300814
  N      -5.993525      0.799675      3.147674
  C      -7.084423      0.251981      2.603240
  N      -7.404043      0.131786      1.317890
  C      -6.502411      0.671288      0.436745
  C      -6.803062      0.603960     -0.944763
  C      -5.950092      1.153052     -1.883512
  C      -4.771143      1.798094     -1.465180
  C      -4.448636      1.873878     -0.119170
  C      -5.286595      1.302278      0.865947
  C      -4.145024     -0.181302      6.367212
  C      -5.218113     -0.018142      7.437493
  O      -5.846280      1.286587      7.307262
  C      -7.132439      1.302469      6.905951
  O      -7.811646      0.314647      6.686299
  C      -7.658067      2.714416      6.792436
  N      -7.182343      3.595288      7.661576
  C      -7.700795      4.849170      7.605824
  N      -8.610577      5.307291      6.769974
  C      -9.095733      4.417128      5.856555
  C     -10.064807      4.857112      4.921763
  C     -10.576461      3.975895      3.993565
  C     -10.137638      2.630088      3.960453
  C      -9.195020      2.172743      4.857098
  C      -8.653169      3.053099      5.827844
  H      -3.308422      3.972560      8.624675
  H      -4.241692      3.081347      7.401714
  H      -3.379792      5.989917      6.940528
  H      -4.920197      5.501701      7.730772
  H      -7.988127      3.895378      2.776000
  H      -5.704016      4.902275     -1.054416
  H      -3.430395      5.815536     -1.569360
  H      -1.882278      6.416447      0.288298
  H      -2.585977      6.170286      2.643458
  H      -2.376054     -0.230946      3.381070
  H      -0.711541     -0.398267      2.802198
  H      -2.144743      0.594507      1.090769
  H      -0.912187      1.799805      1.592954
  H      -7.802637     -0.168581      3.316737
  H      -7.733832      0.112545     -1.232519
  H      -6.194747      1.096260     -2.945920
  H      -4.108738      2.255944     -2.202199
  H      -3.552984      2.407189      0.188072
  H      -4.589483      0.082283      5.396202
  H      -3.878454     -1.257280      6.332959
  H      -5.987720     -0.794449      7.338690
  H      -4.798558     -0.042048      8.453319
  H      -7.311974      5.553576      8.348266
  H     -10.378768      5.900604      4.964223
  H     -11.319179      4.316226      3.270023
  H     -10.540840      1.949817      3.208798
  H      -8.862302      1.138850      4.833786
  N      -1.326731      3.684233      4.369775
  N      -0.741435      4.485490      3.843244
97
Coordinates from ORCA-job orca E -6705.999356002184
  N      -2.266878      3.544253      6.840688
  Mo     -2.230611      2.086050      5.478052
  N      -2.946876      0.619884      6.591753
  C      -2.042569      0.036577      7.578813
  C      -0.987764      1.053577      7.993419
  N      -0.438233      1.735397      6.785425
  C       0.109983      3.082679      7.093144
  C      -1.041095      4.041530      7.434483
  C       0.572097      0.893476      6.085555
  C       0.425758      1.114061      4.581515
  N      -0.988399      1.047721      4.301679
  H      -0.780374      5.059991      7.087877
  H      -1.174722      4.112500      8.530890
  H       0.642128      3.420837      6.195769
  H       0.842966      3.025095      7.917867
  H       0.980493      0.332665      4.033973
  H       0.871432      2.086155      4.287550
  H       0.342555     -0.156361      6.309892
  H       1.583638      1.120036      6.461664
  H      -2.576493     -0.295751      8.488575
  H      -1.564196     -0.874520      7.158252
  H      -1.454789      1.825396      8.617379
  H      -0.175456      0.582289      8.573273
  C      -3.495146      3.881222      7.533018
  C      -4.119513      5.184109      7.042552
  O      -4.749589      4.925608      5.769300
  C      -4.318225      5.608994      4.693095
  O      -3.448933      6.464389      4.707438
  C      -5.085950      5.190681      3.458381
  N      -6.285134      4.666178      3.668919
  C      -7.020611      4.342151      2.576725
  N      -6.685755      4.507156      1.311258
  C      -5.447330      5.026698      1.074544
  C      -5.030822      5.197346     -0.268592
  C      -3.774637      5.691006     -0.542978
  C      -2.891106      6.028999      0.509978
  C      -3.270268      5.887985      1.828539
  C      -4.561307      5.390514      2.145207
  C      -1.461963      0.332603      3.133540
  C      -1.784371      1.217083      1.928237
  O      -2.776828      2.228710      2.227210
  C      -3.876006      1.814127      2.936719
  O      -3.800388      1.889152      4.225032
  C      -5.052503      1.318683      2.297104
  N      -5.994886      0.809263      3.141345
  C      -7.087211      0.267659      2.593610
  N      -7.404215      0.150260      1.307353
  C      -6.498093      0.686484      0.428918
  C      -6.796487      0.623258     -0.953315
  C      -5.938475      1.168941     -1.889399
  C      -4.756498      1.806188     -1.467730
  C      -4.436268      1.878147     -0.120982
  C      -5.279660      1.310007      0.861587
  C      -4.142276     -0.183445      6.371313
  C      -5.217330     -0.019754      7.439484
  O      -5.845020      1.285144      7.308132
  C      -7.131667      1.301255      6.908782
  O      -7.811709      0.313554      6.690970
  C      -7.657299      2.713270      6.795417
  N      -7.181018      3.594100      7.664241
  C      -7.700015      4.847903      7.609109
  N      -8.610800      5.305730      6.774301
  C      -9.096647      4.415559      5.861224
  C     -10.067095      4.855150      4.927707
  C     -10.579295      3.973712      4.000044
  C     -10.139768      2.628174      3.966140
  C      -9.195786      2.171195      4.861591
  C      -8.653423      3.051803      5.831773
  H      -3.306469      3.974190      8.621247
  H      -4.239575      3.080126      7.399999
  H      -3.380883      5.988972      6.934640
  H      -4.920764      5.499348      7.725004
  H      -7.999394      3.901198      2.780127
  H      -5.725902      4.907087     -1.056628
  H      -3.450755      5.814367     -1.578031
  H      -1.895031      6.407800      0.274851
  H      -2.590940      6.160528      2.631990
  H      -2.373001     -0.238504      3.388090
  H      -0.708106     -0.409114      2.811127
  H      -2.139553      0.581782      1.096495
  H      -0.904685      1.785811      1.596243
  H      -7.809667     -0.149671      3.304754
  H      -7.729811      0.138064     -1.243293
  H      -6.181393      1.115558     -2.952389
  H      -4.090038      2.261258     -2.202808
  H      -3.538197      2.405694      0.188962
  H      -4.585462      0.078114      5.399247
  H      -3.874759     -1.259298      6.339346
  H      -5.987079     -0.795729      7.338802
  H      -4.800135     -0.044268      8.456244
  H      -7.310749      5.552352      8.351270
  H     -10.381609      5.898455      4.970622
  H     -11.323117      4.313557      3.277405
  H     -10.543686      1.948050      3.214750
  H      -8.862691      1.137355      4.837785
  N      -1.322720      3.677844      4.367411
  N      -0.740814      4.479640      3.838087
97
Coordinates from ORCA-job orca E -6705.999358540904
  N      -2.266611      3.544693      6.841069
  Mo     -2.232066      2.087401      5.477484
  N      -2.947642      0.620621      6.590980
  C      -2.042615      0.036554      7.576929
  C      -0.987151      1.053064      7.991063
  N      -0.438602      1.735381      6.782921
  C       0.110366      3.082258      7.091061
  C      -1.040139      4.041343      7.433954
  C       0.570729      0.893581      6.081457
  C       0.423063      1.115229      4.577705
  N      -0.991386      1.049452      4.299021
  H      -0.779282      5.059744      7.087259
  H      -1.172623      4.112165      8.530481
  H       0.641904      3.420954      6.193554
  H       0.843882      3.023796      7.915245
  H       0.977190      0.334110      4.029164
  H       0.868754      2.087414      4.284033
  H       0.341023     -0.156308      6.305399
  H       1.582775      1.119582      6.456543
  H      -2.575933     -0.295963      8.486976
  H      -1.564951     -0.874570      7.155636
  H      -1.453503      1.824751      8.615691
  H      -0.174399      0.581441      8.570021
  C      -3.494041      3.880990      7.535101
  C      -4.118830      5.184491      7.046745
  O      -4.748748      4.927599      5.773117
  C      -4.316219      5.611156      4.697608
  O      -3.446722      6.466382      4.713034
  C      -5.082642      5.193235      3.461992
  N      -6.281933      4.668307      3.671033
  C      -7.015640      4.343211      2.578036
  N      -6.678893      4.507198      1.312909
  C      -5.440686      5.027858      1.077691
  C      -5.022440      5.198294     -0.264960
  C      -3.766574      5.693462     -0.537840
  C      -2.884975      6.033259      0.516168
  C      -3.265751      5.892391      1.834263
  C      -4.556593      5.393303      2.149414
  C      -1.465839      0.335794      3.130345
  C      -1.788964      1.221783      1.926335
  O      -2.781697      2.232472      2.227715
  C      -3.879580      1.815639      2.937978
  O      -3.803179      1.891429      4.226198
  C      -5.054862      1.315752      2.299511
  N      -5.994482      0.802892      3.144777
  C      -7.084942      0.256431      2.598116
  N      -7.402484      0.137096      1.312190
  C      -6.499608      0.677191      0.432775
  C      -6.799115      0.612709     -0.949161
  C      -5.944471      1.162392     -1.886007
  C      -4.764955      1.804905     -1.465522
  C      -4.443648      1.878212     -0.119108
  C      -5.283523      1.306146      0.864207
  C      -4.143396     -0.182454      6.371526
  C      -5.217848     -0.017903      7.440223
  O      -5.845644      1.286867      7.307831
  C      -7.131713      1.302525      6.906362
  O      -7.810989      0.314611      6.687269
  C      -7.657767      2.714223      6.792355
  N      -7.183057      3.595365      7.661679
  C      -7.702494      4.848938      7.605805
  N      -8.612801      5.306167      6.770170
  C      -9.097214      4.415638      5.856640
  C     -10.067073      4.854631      4.922271
  C     -10.577557      3.973067      3.993749
  C     -10.136694      2.627947      3.959857
  C      -9.193320      2.171557      4.856241
  C      -8.652874      3.052233      5.827454
  H      -3.304069      3.972907      8.623222
  H      -4.238793      3.080211      7.402157
  H      -3.380356      5.989661      6.940077
  H      -4.920162      5.498327      7.729731
  H      -7.994433      3.901762      2.780308
  H      -5.716020      4.906574     -1.053772
  H      -3.441411      5.817071     -1.572470
  H      -1.889125      6.413371      0.282198
  H      -2.587867      6.166231      2.638475
  H      -2.376880     -0.235355      3.384809
  H      -0.712426     -0.405763      2.806531
  H      -2.144234      0.587493      1.093870
  H      -0.909690      1.791383      1.594730
  H      -7.804822     -0.164216      3.310002
  H      -7.730511      0.123352     -1.238307
  H      -6.188158      1.108099     -2.948777
  H      -4.101466      2.263080     -2.201365
  H      -3.547653      2.409604      0.190271
  H      -4.587481      0.078750      5.399753
  H      -3.875953     -1.258312      6.339810
  H      -5.987564     -0.794071      7.340835
  H      -4.800278     -0.041115      8.456858
  H      -7.314449      5.553545      8.348472
  H     -10.382433      5.897688      4.964999
  H     -11.321010      4.312484      3.270536
  H     -10.538983      1.947763      3.207647
  H      -8.859110      1.138081      4.832332
  N      -1.324312      3.679320      4.367221
  N      -0.742375      4.481044      3.837788
97
Coordinates from ORCA-job orca E -6705.999359477252
  N      -2.266050      3.544858      6.840301
  Mo     -2.232439      2.087673      5.476820
  N      -2.947937      0.621113      6.590825
  C      -2.042710      0.037075      7.576652
  C      -0.986604      1.053311      7.989875
  N      -0.438546      1.735263      6.781323
  C       0.111113      3.081902      7.089253
  C      -1.039010      4.041802      7.431871
  C       0.570007      0.893019      6.079228
  C       0.421814      1.114819      4.575578
  N      -0.992803      1.049652      4.297426
  H      -0.777893      5.059532      7.083391
  H      -1.170678      4.114295      8.528335
  H       0.642981      3.420330      6.191859
  H       0.844380      3.023055      7.913635
  H       0.975487      0.333510      4.026848
  H       0.867858      2.086810      4.281761
  H       0.339868     -0.156732      6.303368
  H       1.582439      1.118540      6.453579
  H      -2.575986     -0.294605      8.487035
  H      -1.565766     -0.874589      7.155743
  H      -1.452377      1.825365      8.614500
  H      -0.173601      0.581745      8.568526
  C      -3.492720      3.880368      7.536006
  C      -4.118341      5.184321      7.049668
  O      -4.748634      4.928973      5.775946
  C      -4.314388      5.611574      4.700591
  O      -3.443411      6.465367      4.716369
  C      -5.080613      5.194511      3.464611
  N      -6.280501      4.670647      3.673065
  C      -7.013545      4.344968      2.579874
  N      -6.675823      4.507683      1.314830
  C      -5.437485      5.028199      1.080108
  C      -5.018561      5.198379     -0.262383
  C      -3.762715      5.693702     -0.534819
  C      -2.881546      6.033682      0.519472
  C      -3.262826      5.892883      1.837421
  C      -4.553842      5.393884      2.152153
  C      -1.467714      0.337474      3.128020
  C      -1.791124      1.224857      1.925116
  O      -2.784001      2.235017      2.228080
  C      -3.881286      1.816918      2.938596
  O      -3.804588      1.892575      4.226848
  C      -5.055964      1.315283      2.300361
  N      -5.994508      0.800876      3.145864
  C      -7.084059      0.252330      2.599428
  N      -7.401578      0.132242      1.313598
  C      -6.499822      0.673798      0.433932
  C      -6.799264      0.608255     -0.947966
  C      -5.945680      1.159343     -1.884975
  C      -4.767425      1.804284     -1.464753
  C      -4.446155      1.878620     -0.118405
  C      -5.284867      1.305153      0.865076
  C      -4.143892     -0.181862      6.372325
  C      -5.218178     -0.016084      7.441061
  O      -5.846025      1.288555      7.307061
  C      -7.132172      1.303586      6.905442
  O      -7.811064      0.315368      6.686683
  C      -7.658750      2.714910      6.790735
  N      -7.184836      3.596646      7.659847
  C      -7.704984      4.849883      7.603535
  N      -8.615523      5.306280      6.767745
  C      -9.099263      4.415134      5.854411
  C     -10.069435      4.853295      4.920031
  C     -10.579154      3.971388      3.991364
  C     -10.136973      2.626688      3.957418
  C      -9.193335      2.171134      4.853923
  C      -8.653829      3.052068      5.825453
  H      -3.301383      3.971513      8.623971
  H      -4.237603      3.079713      7.403261
  H      -3.380120      5.989840      6.943943
  H      -4.919531      5.496615      7.733511
  H      -7.992802      3.904375      2.781800
  H      -5.711785      4.906348     -1.051395
  H      -3.437283      5.817585     -1.569336
  H      -1.885671      6.413942      0.285834
  H      -2.585249      6.166693      2.641866
  H      -2.378772     -0.233811      3.382141
  H      -0.714620     -0.403898      2.803038
  H      -2.146229      0.591554      1.091851
  H      -0.911953      1.795003      1.594149
  H      -7.803123     -0.169505      3.311462
  H      -7.729606      0.116876     -1.237047
  H      -6.189189      1.104312     -2.947751
  H      -4.105041      2.263541     -2.200918
  H      -3.551198      2.411708      0.191107
  H      -4.588506      0.078601      5.400563
  H      -3.876453     -1.257722      6.341366
  H      -5.987840     -0.792456      7.342933
  H      -4.800638     -0.037724      8.457758
  H      -7.317068      5.555003      8.345798
  H     -10.385598      5.896120      4.962582
  H     -11.322914      4.310233      3.268206
  H     -10.538337      1.946238      3.204952
  H      -8.857873      1.138070      4.829729
  N      -1.324659      3.679526      4.366754
  N      -0.743822      4.481863      3.837044
97
Coordinates from ORCA-job orca E -6705.999360473998
  N      -2.265344      3.544773      6.839194
  Mo     -2.231867      2.086996      5.476535
  N      -2.947925      0.621284      6.591346
  C      -2.043003      0.037844      7.577867
  C      -0.986487      1.054026      7.990225
  N      -0.438234      1.734970      6.781184
  C       0.111957      3.081539      7.088413
  C      -1.037923      4.042553      7.429390
  C       0.569941      0.891879      6.079521
  C       0.422059      1.113050      4.575781
  N      -0.992571      1.048409      4.297456
  H      -0.776559      5.059340      7.078388
  H      -1.169237      4.117568      8.525682
  H       0.644789      3.419003      6.191234
  H       0.844484      3.022817      7.913461
  H       0.975482      0.331200      4.027554
  H       0.868660      2.084664      4.281532
  H       0.339212     -0.157623      6.304216
  H       1.582508      1.117043      6.453735
  H      -2.576640     -0.292601      8.488493
  H      -1.566491     -0.874505      7.157982
  H      -1.451939      1.826744      8.614287
  H      -0.173555      0.582713      8.569181
  C      -3.491422      3.879949      7.536110
  C      -4.117680      5.184117      7.050921
  O      -4.748807      4.929709      5.777481
  C      -4.313367      5.611002      4.701768
  O      -3.440829      6.463235      4.717147
  C      -5.080386      5.194652      3.466063
  N      -6.280574      4.671648      3.675007
  C      -7.014221      4.346098      2.582233
  N      -6.676872      4.508205      1.317003
  C      -5.438447      5.028237      1.081713
  C      -5.020100      5.198331     -0.260981
  C      -3.764250      5.693257     -0.534066
  C      -2.882359      6.032735      0.519771
  C      -3.263003      5.891925      1.837901
  C      -4.554087      5.393544      2.153314
  C      -1.467502      0.337190      3.127473
  C      -1.790847      1.225353      1.925139
  O      -2.783817      2.235360      2.228504
  C      -3.881140      1.816967      2.938823
  O      -3.804583      1.892218      4.227140
  C      -5.055746      1.315537      2.300249
  N      -5.994250      0.800590      3.145444
  C      -7.083716      0.252145      2.598709
  N      -7.401040      0.132452      1.312812
  C      -6.499210      0.674341      0.433435
  C      -6.798383      0.608949     -0.948525
  C      -5.944765      1.160445     -1.885270
  C      -4.766808      1.805702     -1.464702
  C      -4.445781      1.879844     -0.118302
  C      -5.284476      1.305914      0.864922
  C      -4.143889     -0.181719      6.373202
  C      -5.218406     -0.015149      7.441605
  O      -5.846201      1.289427      7.306471
  C      -7.132382      1.304181      6.904746
  O      -7.811136      0.315819      6.686279
  C      -7.659102      2.715369      6.789523
  N      -7.185236      3.597580      7.658164
  C      -7.705649      4.850685      7.601478
  N      -8.616787      5.306449      6.766011
  C      -9.100509      4.414808      5.853127
  C     -10.071216      4.852349      4.919030
  C     -10.580877      3.970093      3.990632
  C     -10.137966      2.625633      3.956712
  C      -9.193833      2.170706      4.852994
  C      -8.654456      3.051939      5.824313
  H      -3.299063      3.970831      8.623915
  H      -4.236367      3.079325      7.403690
  H      -3.379624      5.989813      6.945440
  H      -4.918529      5.495511      7.735544
  H      -7.993605      3.905987      2.784629
  H      -5.713889      4.906595     -1.049608
  H      -3.439457      5.817178     -1.568779
  H      -1.886445      6.412597      0.285648
  H      -2.584859      6.165109      2.642070
  H      -2.378592     -0.234241      3.381211
  H      -0.714510     -0.404041      2.801939
  H      -2.145742      0.592614      1.091373
  H      -0.911606      1.795689      1.594672
  H      -7.802711     -0.170210      3.310487
  H      -7.728459      0.117284     -1.237974
  H      -6.187990      1.105547     -2.948116
  H      -4.104495      2.265272     -2.200738
  H      -3.551090      2.413128      0.191625
  H      -4.588427      0.078176      5.401240
  H      -3.876463     -1.257595      6.342904
  H      -5.988015     -0.791628      7.343974
  H      -4.801172     -0.035887      8.458456
  H      -7.317607      5.556169      8.343326
  H     -10.387844      5.895038      4.961457
  H     -11.325070      4.308516      3.267730
  H     -10.539145      1.944854      3.204446
  H      -8.857692      1.137859      4.828727
  N      -1.323876      3.678479      4.366221
  N      -0.744577      4.481577      3.835987
97
Coordinates from ORCA-job orca E -6705.999362181095
  N      -2.264962      3.544728      6.837776
  Mo     -2.231115      2.086121      5.476138
  N      -2.947960      0.621489      6.591831
  C      -2.043464      0.038869      7.579283
  C      -0.986713      1.055123      7.990898
  N      -0.437967      1.734897      6.781408
  C       0.112505      3.081535      7.087763
  C      -1.037289      4.043593      7.426690
  C       0.570106      0.890921      6.080643
  C       0.422847      1.111097      4.576725
  N      -0.991724      1.046779      4.297954
  H      -0.775840      5.059455      7.073145
  H      -1.168489      4.121161      8.522787
  H       0.646418      3.417844      6.190788
  H       0.844218      3.023253      7.913567
  H       0.976138      0.328583      4.029292
  H       0.870007      2.082284      4.281888
  H       0.338862     -0.158323      6.306009
  H       1.582651      1.115889      6.455044
  H      -2.577521     -0.290383      8.490100
  H      -1.567162     -0.874086      7.160500
  H      -1.451987      1.828542      8.614242
  H      -0.173996      0.584091      8.570391
  C      -3.490662      3.879497      7.535598
  C      -4.117687      5.183667      7.051242
  O      -4.749594      4.929875      5.778119
  C      -4.312825      5.609657      4.701906
  O      -3.438746      6.460300      4.716816
  C      -5.080646      5.193886      3.466474
  N      -6.281145      4.671816      3.675934
  C      -7.015616      4.346929      2.583525
  N      -6.678851      4.509062      1.318139
  C      -5.440172      5.028215      1.082296
  C      -5.022492      5.198453     -0.260593
  C      -3.766424      5.692525     -0.534297
  C      -2.883598      6.030872      0.519112
  C      -3.263588      5.889912      1.837413
  C      -4.554864      5.392503      2.153467
  C      -1.466403      0.336379      3.127354
  C      -1.789611      1.225086      1.925410
  O      -2.782868      2.234866      2.228600
  C      -3.880394      1.816492      2.938606
  O      -3.804102      1.891247      4.226990
  C      -5.055173      1.316050      2.299587
  N      -5.994199      0.801299      3.144298
  C      -7.083945      0.253898      2.597075
  N      -7.400991      0.134945      1.311034
  C      -6.498435      0.676408      0.432134
  C      -6.797078      0.611389     -0.949954
  C      -5.942808      1.162598     -1.886278
  C      -4.764716      1.807250     -1.465098
  C      -4.444158      1.880883     -0.118569
  C      -5.283470      1.307118      0.864217
  C      -4.143814     -0.181660      6.373763
  C      -5.218563     -0.014743      7.441863
  O      -5.846379      1.289765      7.306142
  C      -7.132865      1.304381      6.905402
  O      -7.811871      0.315959      6.687989
  C      -7.659520      2.715580      6.789775
  N      -7.185450      3.598099      7.657991
  C      -7.706065      4.851117      7.601119
  N      -8.617687      5.306481      6.765953
  C      -9.101528      4.414521      5.853440
  C     -10.072667      4.851626      4.919579
  C     -10.582406      3.969081      3.991488
  C     -10.139137      2.624746      3.957659
  C      -9.194626      2.170242      4.853748
  C      -8.655180      3.051754      5.824757
  H      -3.297657      3.970190      8.623297
  H      -4.235430      3.078706      7.403272
  H      -3.379999      5.989711      6.945869
  H      -4.918299      5.494161      7.736540
  H      -7.995306      3.907698      2.786355
  H      -5.717049      4.907624     -1.048882
  H      -3.442316      5.816489     -1.569218
  H      -1.887498      6.409972      0.284548
  H      -2.584771      6.162075      2.641356
  H      -2.377458     -0.235348      3.380628
  H      -0.713316     -0.404604      2.801482
  H      -2.144135      0.592714      1.091215
  H      -0.910303      1.795634      1.595477
  H      -7.803526     -0.168007      3.308497
  H      -7.727254      0.120226     -1.239944
  H      -6.185602      1.107979     -2.949234
  H      -4.101899      2.266656     -2.200783
  H      -3.549328      2.413657      0.191864
  H      -4.588022      0.077880      5.401558
  H      -3.876391     -1.257557      6.343899
  H      -5.988120     -0.791287      7.344373
  H      -4.801476     -0.035104      8.458789
  H      -7.317643      5.556940      8.342438
  H     -10.389570      5.894236      4.961909
  H     -11.326868      4.307238      3.268742
  H     -10.540343      1.943661      3.205686
  H      -8.858198      1.137482      4.829574
  N      -1.322983      3.677201      4.365455
  N      -0.745500      4.481337      3.834824
97
Coordinates from ORCA-job orca E -6705.999362003910
  N      -2.264865      3.544842      6.836949
  Mo     -2.230704      2.085747      5.475839
  N      -2.948065      0.621746      6.591985
  C      -2.043786      0.039554      7.579917
  C      -0.986965      1.055842      7.991259
  N      -0.437828      1.734980      6.781581
  C       0.112687      3.081707      7.087397
  C      -1.037084      4.044205      7.425306
  C       0.570272      0.890546      6.081416
  C       0.423389      1.110078      4.577378
  N      -0.991131      1.045843      4.298324
  H      -0.775675      5.059693      7.070712
  H      -1.168298      4.122821      8.521320
  H       0.647068      3.417372      6.190451
  H       0.844081      3.023804      7.913512
  H       0.976636      0.327198      4.030412
  H       0.870802      2.081045      4.282181
  H       0.338799     -0.158569      6.307147
  H       1.582749      1.115461      6.456032
  H      -2.578003     -0.289230      8.490810
  H      -1.567502     -0.873619      7.161591
  H      -1.452168      1.829608      8.614228
  H      -0.174446      0.584878      8.571092
  C      -3.490385      3.879303      7.535254
  C      -4.117790      5.183537      7.051512
  O      -4.750226      4.930261      5.778588
  C      -4.312628      5.609186      4.702096
  O      -3.437758      6.458981      4.716810
  C      -5.080803      5.193618      3.466763
  N      -6.281303      4.671685      3.676486
  C      -7.016180      4.347157      2.584237
  N      -6.679734      4.509460      1.318781
  C      -5.440956      5.028253      1.082684
  C      -5.023533      5.198416     -0.260296
  C      -3.767304      5.691990     -0.534277
  C      -2.884103      6.029924      0.518942
  C      -3.263878      5.889084      1.837316
  C      -4.555259      5.392172      2.153660
  C      -1.465606      0.335900      3.127349
  C      -1.788757      1.224862      1.925597
  O      -2.782402      2.234351      2.228443
  C      -3.879979      1.816041      2.938346
  O      -3.803719      1.890549      4.226765
  C      -5.054949      1.316147      2.299263
  N      -5.994086      0.801388      3.143836
  C      -7.084050      0.254536      2.596506
  N      -7.401159      0.136023      1.310425
  C      -6.498405      0.677401      0.431668
  C      -6.797034      0.612755     -0.950435
  C      -5.942633      1.163936     -1.886653
  C      -4.764379      1.808219     -1.465308
  C      -4.443817      1.881422     -0.118755
  C      -5.283268      1.307656      0.863912
  C      -4.143849     -0.181512      6.373875
  C      -5.218651     -0.014649      7.441912
  O      -5.846571      1.289784      7.306162
  C      -7.133038      1.304350      6.905506
  O      -7.812048      0.315897      6.688200
  C      -7.659678      2.715594      6.789799
  N      -7.185511      3.598180      7.657898
  C      -7.706138      4.851194      7.600911
  N      -8.617884      5.306454      6.765797
  C      -9.101755      4.414412      5.853396
  C     -10.072951      4.851369      4.919502
  C     -10.582686      3.968686      3.991549
  C     -10.139429      2.624354      3.957877
  C      -9.194865      2.169981      4.853985
  C      -8.655391      3.051657      5.824820
  H      -3.297155      3.969627      8.622938
  H      -4.235029      3.078435      7.402715
  H      -3.380346      5.989820      6.946259
  H      -4.918246      5.493487      7.737232
  H      -7.995866      3.908010      2.787265
  H      -5.718399      4.907968     -1.048451
  H      -3.443485      5.815723     -1.569314
  H      -1.887879      6.408588      0.284200
  H      -2.584832      6.160863      2.641191
  H      -2.376596     -0.236082      3.380322
  H      -0.712365     -0.404852      2.801303
  H      -2.142934      0.592620      1.091152
  H      -0.909480      1.795673      1.596036
  H      -7.803716     -0.167356      3.307837
  H      -7.727330      0.121910     -1.240587
  H      -6.185448      1.109563     -2.949615
  H      -4.101394      2.267644     -2.200828
  H      -3.548833      2.413901      0.191737
  H      -4.587813      0.077973      5.401555
  H      -3.876443     -1.257426      6.344078
  H      -5.988147     -0.791254      7.344411
  H      -4.801467     -0.035007      8.458794
  H      -7.317719      5.557113      8.342133
  H     -10.389914      5.893964      4.961763
  H     -11.327122      4.306778      3.268741
  H     -10.540664      1.943096      3.206078
  H      -8.858485      1.137196      4.830004
  N      -1.322371      3.676424      4.364906
  N      -0.745674      4.481135      3.834280
