96
Coordinates from ORCA-job orca E -6651.013409802884
  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
96
Coordinates from ORCA-job orca E -6651.050397265813
  N      -2.401533      3.249211      5.937821
  Mo     -2.627000      1.416184      5.132613
  N      -3.137363      0.359721      6.736669
  C      -2.158096      0.062038      7.771387
  C      -1.178275      1.217863      7.953448
  N      -0.542383      1.603148      6.683708
  C      -0.091240      2.995633      6.690723
  C      -1.082403      3.827624      5.841052
  C       0.481673      0.665264      6.221316
  C       0.163547      0.399250      4.736740
  N      -1.232595      0.067987      4.715883
  H      -0.749509      3.811630      4.792727
  H      -1.065316      4.872460      6.180585
  H       0.911085      3.085097      6.260895
  H      -0.060785      3.386130      7.716283
  H       0.794480     -0.402656      4.329547
  H       0.346768      1.318426      4.155794
  H       0.398903     -0.280088      6.769313
  H       1.495037      1.064110      6.356232
  H      -2.645096     -0.121375      8.741867
  H      -1.616684     -0.865102      7.500546
  H      -1.751208      2.078264      8.317255
  H      -0.416510      0.951141      8.703979
  C      -3.333949      4.052495      6.695712
  C      -3.689801      5.408599      6.027061
  O      -4.835023      5.316516      5.171088
  C      -4.638379      5.198518      3.838882
  O      -3.545372      5.291295      3.302366
  C      -5.921162      4.976766      3.124610
  N      -6.790865      4.148144      3.702372
  C      -7.956179      3.959612      3.062090
  N      -8.358189      4.519417      1.941306
  C      -7.494040      5.384181      1.341199
  C      -7.875772      6.021947      0.142702
  C      -7.005932      6.890598     -0.476399
  C      -5.735339      7.151218      0.075005
  C      -5.336695      6.546645      1.245222
  C      -6.203270      5.647194      1.903498
  C      -1.553377     -1.325237      4.533970
  C      -1.921674     -1.620198      3.051628
  O      -2.292064     -0.430784      2.346152
  C      -3.315018      0.315393      2.871558
  O      -3.963585     -0.121451      3.873155
  C      -3.893445      1.245901      1.857968
  N      -5.173311      1.536906      2.135422
  C      -5.833016      2.358389      1.311512
  N      -5.370707      2.945538      0.235655
  C      -4.078362      2.664383     -0.103386
  C      -3.561476      3.284179     -1.261554
  C      -2.277048      3.018911     -1.675263
  C      -1.477361      2.125527     -0.941164
  C      -1.956240      1.513920      0.199894
  C      -3.267928      1.764377      0.663629
  C      -4.320681     -0.468083      6.863746
  C      -5.332907      0.001995      7.928432
  O      -5.833435      1.319691      7.678241
  C      -6.783703      1.466377      6.730638
  O      -7.168412      0.549725      6.017226
  C      -7.311920      2.854913      6.714806
  N      -6.503372      3.782074      7.223525
  C      -6.972469      5.037562      7.284329
  N      -8.148494      5.470199      6.892486
  C      -9.001998      4.544826      6.379992
  C     -10.287879      4.953455      5.963339
  C     -11.180214      4.025751      5.477938
  C     -10.823765      2.664985      5.391918
  C      -9.573470      2.236588      5.779175
  C      -8.629676      3.164104      6.275023
  H      -2.909374      4.303395      7.686359
  H      -4.274190      3.509355      6.850407
  H      -2.850423      5.788971      5.431282
  H      -3.969343      6.141739      6.792444
  H      -8.643765      3.252112      3.532260
  H      -8.859060      5.803117     -0.261766
  H      -7.297662      7.382810     -1.399897
  H      -5.063054      7.839096     -0.429695
  H      -4.353366      6.736063      1.663795
  H      -2.417775     -1.581199      5.159931
  H      -0.707144     -1.970483      4.815473
  H      -2.745206     -2.346688      3.001519
  H      -1.061305     -1.992757      2.486061
  H      -6.869914      2.544696      1.580125
  H      -4.218543      3.961990     -1.801405
  H      -1.880082      3.492633     -2.569082
  H      -0.464500      1.917020     -1.275118
  H      -1.318892      0.830928      0.744506
  H      -4.847181     -0.485758      5.903162
  H      -4.053031     -1.506481      7.133538
  H      -6.170083     -0.708840      7.944203
  H      -4.878904      0.076045      8.922050
  H      -6.293374      5.776269      7.713801
  H     -10.540632      6.005657      6.049797
  H     -12.171775      4.338035      5.162829
  H     -11.544402      1.945165      5.014682
  H      -9.295525      1.190678      5.703410
  N      -2.449446      2.225282      3.265793
96
Coordinates from ORCA-job orca E -6651.078997935560
  N      -2.353410      3.257953      5.949107
  Mo     -2.591111      1.438582      5.138277
  N      -3.136143      0.367764      6.747691
  C      -2.149022      0.059553      7.775786
  C      -1.153795      1.203482      7.956743
  N      -0.508766      1.588966      6.684726
  C      -0.043143      2.982752      6.693565
  C      -1.028465      3.825259      5.847347
  C       0.504838      0.637850      6.214754
  C       0.179899      0.383290      4.730250
  N      -1.217220      0.062670      4.709647
  H      -0.698550      3.810918      4.794461
  H      -1.004829      4.871794      6.189543
  H       0.962620      3.061107      6.263246
  H      -0.006565      3.368287      7.723574
  H       0.800888     -0.425719      4.315031
  H       0.374064      1.305473      4.151434
  H       0.411559     -0.311093      6.759711
  H       1.524756      1.027166      6.354623
  H      -2.633966     -0.120582      8.751274
  H      -1.617441     -0.875346      7.501783
  H      -1.713894      2.073098      8.324143
  H      -0.390748      0.926152      8.705813
  C      -3.299754      4.044760      6.713508
  C      -3.671898      5.400027      6.067684
  O      -4.819773      5.306806      5.206789
  C      -4.614191      5.202241      3.874586
  O      -3.529524      5.291793      3.330093
  C      -5.912347      4.978676      3.162090
  N      -6.778379      4.161960      3.752544
  C      -7.959758      3.963344      3.118262
  N      -8.369679      4.515029      1.987795
  C      -7.497995      5.368367      1.375721
  C      -7.880816      5.993154      0.164567
  C      -7.006441      6.848076     -0.473067
  C      -5.725992      7.110737      0.071466
  C      -5.325056      6.522161      1.252624
  C      -6.198872      5.634737      1.930810
  C      -1.573169     -1.324577      4.521071
  C      -1.951081     -1.600504      3.038320
  O      -2.298243     -0.398787      2.323455
  C      -3.299780      0.369443      2.855719
  O      -3.942132     -0.042349      3.887865
  C      -3.879417      1.304220      1.828397
  N      -5.151480      1.616709      2.112042
  C      -5.809503      2.441778      1.271309
  N      -5.346564      3.012539      0.176602
  C      -4.053916      2.700362     -0.160934
  C      -3.525469      3.295596     -1.332295
  C      -2.241850      3.001266     -1.747307
  C      -1.454630      2.101259     -0.997882
  C      -1.946296      1.514987      0.157115
  C      -3.253709      1.798038      0.616265
  C      -4.337362     -0.447748      6.873261
  C      -5.341255      0.023782      7.941590
  O      -5.846668      1.351888      7.707549
  C      -6.812409      1.482303      6.769531
  O      -7.203891      0.560453      6.073963
  C      -7.357378      2.881448      6.732756
  N      -6.559684      3.830269      7.208272
  C      -7.039718      5.094168      7.235047
  N      -8.229361      5.506446      6.837091
  C      -9.073360      4.548454      6.357261
  C     -10.369991      4.929404      5.931791
  C     -11.254744      3.975477      5.474159
  C     -10.879961      2.611673      5.424277
  C      -9.620112      2.208207      5.819872
  C      -8.683152      3.164889      6.289833
  H      -2.880463      4.286652      7.712558
  H      -4.234555      3.486122      6.861701
  H      -2.833477      5.799786      5.481105
  H      -3.965228      6.117505      6.847664
  H      -8.647558      3.262133      3.606386
  H      -8.871040      5.772522     -0.235528
  H      -7.300453      7.328763     -1.407987
  H      -5.048632      7.789014     -0.449999
  H      -4.335155      6.713022      1.664081
  H      -2.440535     -1.567578      5.149212
  H      -0.738292     -1.990973      4.800273
  H      -2.791244     -2.311812      2.989141
  H      -1.098490     -1.992608      2.469478
  H      -6.849928      2.651823      1.546062
  H      -4.175536      3.981256     -1.880984
  H      -1.836158      3.457541     -2.652548
  H      -0.440842      1.867806     -1.329588
  H      -1.319864      0.826739      0.718831
  H      -4.864920     -0.458774      5.911981
  H      -4.079126     -1.492759      7.138673
  H      -6.183690     -0.684277      7.958068
  H      -4.879777      0.087564      8.935485
  H      -6.356439      5.853240      7.634938
  H     -10.636529      5.985428      5.988529
  H     -12.255220      4.269073      5.151576
  H     -11.595681      1.869708      5.066806
  H      -9.328648      1.160926      5.770419
  N      -2.436745      2.183694      3.373225
96
Coordinates from ORCA-job orca E -6651.097594213209
  N      -2.369141      3.260004      5.952519
  Mo     -2.572512      1.447194      5.138006
  N      -3.140709      0.350367      6.752798
  C      -2.143274      0.055464      7.774984
  C      -1.158532      1.211289      7.956597
  N      -0.506312      1.610276      6.687754
  C      -0.058682      3.013534      6.699324
  C      -1.052203      3.843779      5.851321
  C       0.521420      0.668646      6.219196
  C       0.204530      0.412864      4.734634
  N      -1.185594      0.071023      4.708077
  H      -0.720000      3.836424      4.798077
  H      -1.047321      4.891842      6.193142
  H       0.949542      3.101499      6.274750
  H      -0.030151      3.395454      7.731686
  H       0.836023     -0.388860      4.317966
  H       0.392077      1.338926      4.156863
  H       0.435341     -0.282469      6.762675
  H       1.536089      1.071601      6.370459
  H      -2.623319     -0.129294      8.753556
  H      -1.600476     -0.874499      7.502041
  H      -1.726493      2.076714      8.323228
  H      -0.392641      0.942302      8.706792
  C      -3.345039      4.012790      6.714330
  C      -3.739014      5.362627      6.081055
  O      -4.876107      5.259817      5.199392
  C      -4.642850      5.175596      3.870811
  O      -3.554580      5.272502      3.339975
  C      -5.940584      4.965602      3.132683
  N      -6.820465      4.154941      3.703232
  C      -7.996733      3.964274      3.046193
  N      -8.385272      4.526835      1.911553
  C      -7.491750      5.373085      1.319478
  C      -7.845509      6.001766      0.099370
  C      -6.949870      6.844238     -0.525204
  C      -5.673940      7.092612      0.041770
  C      -5.301395      6.503257      1.232246
  C      -6.199466      5.626630      1.897042
  C      -1.543218     -1.314487      4.514910
  C      -1.922199     -1.583424      3.032565
  O      -2.275218     -0.379416      2.308592
  C      -3.272382      0.389313      2.840211
  O      -3.898845     -0.010191      3.895165
  C      -3.882590      1.301942      1.805901
  N      -5.154671      1.589252      2.091793
  C      -5.834801      2.388714      1.236719
  N      -5.390802      2.955737      0.129828
  C      -4.090269      2.662636     -0.201460
  C      -3.569706      3.252639     -1.379765
  C      -2.278238      2.977699     -1.789258
  C      -1.472977      2.102732     -1.025721
  C      -1.956482      1.523629      0.137392
  C      -3.270912      1.789154      0.586185
  C      -4.339823     -0.471350      6.869907
  C      -5.342694     -0.025423      7.944896
  O      -5.854698      1.313256      7.752300
  C      -6.813454      1.472244      6.811956
  O      -7.195329      0.586651      6.069344
  C      -7.356058      2.882190      6.825781
  N      -6.571773      3.802731      7.364202
  C      -7.046518      5.071590      7.429022
  N      -8.222734      5.508623      7.013053
  C      -9.052773      4.572476      6.466010
  C     -10.332775      4.980005      6.011558
  C     -11.205385      4.053634      5.478947
  C     -10.834025      2.689875      5.379667
  C      -9.590529      2.261056      5.801779
  C      -8.666578      3.190687      6.351072
  H      -2.944935      4.252565      7.723356
  H      -4.266069      3.426348      6.848794
  H      -2.899416      5.789592      5.514925
  H      -4.060254      6.061732      6.867214
  H      -8.697287      3.267249      3.523795
  H      -8.831574      5.790739     -0.319047
  H      -7.221665      7.325649     -1.467813
  H      -4.978580      7.761273     -0.470798
  H      -4.315496      6.682698      1.659869
  H      -2.408307     -1.563417      5.143914
  H      -0.706311     -1.980805      4.794259
  H      -2.760649     -2.297329      2.981091
  H      -1.069455     -1.974264      2.461819
  H      -6.879856      2.582918      1.514356
  H      -4.233133      3.920616     -1.936679
  H      -1.879433      3.431205     -2.700227
  H      -0.452537      1.885091     -1.351385
  H      -1.319039      0.857329      0.715516
  H      -4.861740     -0.471960      5.905221
  H      -4.080489     -1.520934      7.120810
  H      -6.182899     -0.736850      7.946160
  H      -4.881773      0.016450      8.941035
  H      -6.369755      5.807766      7.879355
  H     -10.595899      6.035476      6.105396
  H     -12.192668      4.368974      5.133117
  H     -11.539731      1.968854      4.961094
  H      -9.301508      1.215305      5.712819
  N      -2.455608      2.126773      3.472665
96
Coordinates from ORCA-job orca E -6651.105961409538
  N      -2.296379      3.280293      5.974396
  Mo     -2.525903      1.476468      5.155971
  N      -3.130755      0.376268      6.785950
  C      -2.116575      0.081817      7.789855
  C      -1.106770      1.221559      7.947655
  N      -0.451089      1.604422      6.672535
  C       0.016348      3.002941      6.674583
  C      -0.977275      3.846909      5.842695
  C       0.558002      0.640890      6.196604
  C       0.220021      0.380382      4.719367
  N      -1.173686      0.055867      4.710003
  H      -0.664451      3.837405      4.783395
  H      -0.956429      4.895715      6.182690
  H       1.022121      3.070598      6.240348
  H       0.064163      3.382381      7.707180
  H       0.833665     -0.433385      4.297716
  H       0.419183      1.299512      4.133088
  H       0.459140     -0.304702      6.747185
  H       1.579634      1.029650      6.344076
  H      -2.579499     -0.085529      8.780574
  H      -1.590349     -0.859282      7.520474
  H      -1.651306      2.102738      8.312163
  H      -0.337899      0.945507      8.692246
  C      -3.256387      4.022861      6.762879
  C      -3.656531      5.382171      6.163900
  O      -4.807414      5.294388      5.294985
  C      -4.583691      5.230512      3.965336
  O      -3.499139      5.311303      3.424032
  C      -5.896158      5.054089      3.235184
  N      -6.792084      4.271206      3.815847
  C      -7.973586      4.100905      3.163051
  N      -8.353704      4.665395      2.028517
  C      -7.439733      5.480251      1.424024
  C      -7.780063      6.098689      0.195084
  C      -6.863208      6.901526     -0.448384
  C      -5.578105      7.120743      0.108599
  C      -5.219128      6.543486      1.308356
  C      -6.140373      5.706790      1.991996
  C      -1.576378     -1.315210      4.521237
  C      -1.999136     -1.574633      3.049955
  O      -2.343178     -0.364077      2.321685
  C      -3.298588      0.440459      2.865780
  O      -3.892688      0.078964      3.955394
  C      -3.947789      1.333622      1.836907
  N      -5.206112      1.627227      2.154039
  C      -5.910068      2.408322      1.300358
  N      -5.497797      2.951048      0.170641
  C      -4.206372      2.651288     -0.185891
  C      -3.710010      3.220617     -1.384115
  C      -2.427795      2.939763     -1.814108
  C      -1.603223      2.081112     -1.052465
  C      -2.059792      1.523567      0.129975
  C      -3.367268      1.794861      0.597723
  C      -4.335077     -0.430595      6.926730
  C      -5.328541      0.033133      7.998105
  O      -5.856927      1.362913      7.766873
  C      -6.828628      1.446843      6.831823
  O      -7.210838      0.508744      6.157314
  C      -7.392502      2.850959      6.744720
  N      -6.621856      3.825781      7.197448
  C      -7.112257      5.089509      7.138372
  N      -8.290967      5.471017      6.682109
  C      -9.106618      4.476887      6.222645
  C     -10.386810      4.826430      5.723751
  C     -11.243697      3.846800      5.269009
  C     -10.855047      2.485100      5.294175
  C      -9.610956      2.111399      5.762091
  C      -8.703891      3.097255      6.235875
  H      -2.841933      4.242888      7.771289
  H      -4.172368      3.432502      6.909399
  H      -2.824335      5.823073      5.597904
  H      -3.968416      6.063908      6.968200
  H      -8.688138      3.429223      3.652580
  H      -8.772896      5.907952     -0.216403
  H      -7.124037      7.372368     -1.399051
  H      -4.865186      7.757426     -0.419781
  H      -4.226238      6.699666      1.727820
  H      -2.431293     -1.545105      5.171439
  H      -0.751417     -2.004153      4.783573
  H      -2.855280     -2.267731      3.015810
  H      -1.171803     -1.988924      2.458822
  H      -6.944579      2.616146      1.606744
  H      -4.383837      3.880479     -1.936933
  H      -2.048746      3.378928     -2.739949
  H      -0.588988      1.861686     -1.394426
  H      -1.409203      0.874120      0.711370
  H      -4.861905     -0.449995      5.965045
  H      -4.078088     -1.477967      7.193187
  H      -6.166096     -0.680857      8.025784
  H      -4.862266      0.102429      8.990173
  H      -6.443490      5.872784      7.512530
  H     -10.661591      5.882857      5.719065
  H     -12.230414      4.118379      4.887270
  H     -11.547443      1.721327      4.933878
  H      -9.308108      1.066148      5.766402
  N      -2.455143      2.102470      3.539496
96
Coordinates from ORCA-job orca E -6651.111926305336
  N      -2.349828      3.287436      5.958818
  Mo     -2.508371      1.495031      5.105047
  N      -3.185536      0.356496      6.707591
  C      -2.182576      0.068408      7.722283
  C      -1.190924      1.220585      7.917091
  N      -0.494338      1.632511      6.672024
  C      -0.055323      3.041813      6.704777
  C      -1.042257      3.881345      5.859944
  C       0.547285      0.688111      6.218888
  C       0.257950      0.431103      4.733894
  N      -1.127874      0.079825      4.681257
  H      -0.704135      3.893963      4.808608
  H      -1.052750      4.926428      6.212071
  H       0.962738      3.128334      6.303964
  H      -0.042979      3.404455      7.744392
  H       0.897433     -0.368788      4.323007
  H       0.462519      1.356468      4.158707
  H       0.443299     -0.262012      6.760192
  H       1.555396      1.093635      6.410712
  H      -2.658618     -0.110840      8.705338
  H      -1.637557     -0.864512      7.459925
  H      -1.755125      2.092210      8.273900
  H      -0.440705      0.948551      8.681770
  C      -3.355051      3.977409      6.734834
  C      -3.796884      5.327675      6.152186
  O      -4.915585      5.195097      5.244333
  C      -4.651400      5.161820      3.922288
  O      -3.555890      5.291370      3.410994
  C      -5.938562      4.940667      3.154372
  N      -6.823352      4.131476      3.715026
  C      -7.976618      3.912780      3.030442
  N      -8.343515      4.455662      1.884275
  C      -7.440138      5.293459      1.296344
  C      -7.765405      5.882097      0.049590
  C      -6.856850      6.701347     -0.582682
  C      -5.595716      6.968411      0.004531
  C      -5.253193      6.423201      1.223315
  C      -6.166588      5.570274      1.895823
  C      -1.520448     -1.286092      4.461468
  C      -1.916589     -1.528849      2.981848
  O      -2.260631     -0.312977      2.256266
  C      -3.222872      0.488587      2.781785
  O      -3.819753      0.130915      3.872938
  C      -3.889193      1.348378      1.736739
  N      -5.162918      1.605323      2.006112
  C      -5.858664      2.345150      1.109566
  N      -5.421743      2.878789     -0.013720
  C      -4.109024      2.620207     -0.312546
  C      -3.576227      3.186715     -1.496224
  C      -2.267952      2.943215     -1.859996
  C      -1.448847      2.127920     -1.047060
  C      -1.938568      1.575025      0.121441
  C      -3.276608      1.807500      0.520610
  C      -4.384997     -0.454613      6.820843
  C      -5.365377     -0.045056      7.924677
  O      -5.887281      1.305100      7.806738
  C      -6.868003      1.488591      6.898792
  O      -7.268457      0.633109      6.130296
  C      -7.416016      2.901801      6.977251
  N      -6.640873      3.800179      7.560838
  C      -7.110435      5.068957      7.646768
  N      -8.273543      5.522243      7.224931
  C      -9.093773      4.607330      6.629961
  C     -10.354301      5.042344      6.150691
  C     -11.212581      4.147886      5.549634
  C     -10.843535      2.789597      5.403624
  C      -9.618815      2.335533      5.849199
  C      -8.712074      3.231939      6.474266
  H      -2.982014      4.189429      7.761734
  H      -4.247688      3.345716      6.847146
  H      -2.970690      5.822842      5.624243
  H      -4.169881      5.974626      6.958849
  H      -8.678310      3.219024      3.505565
  H      -8.739104      5.652466     -0.385642
  H      -7.104886      7.146943     -1.548176
  H      -4.888282      7.616746     -0.515912
  H      -4.277639      6.616070      1.665914
  H      -2.383145     -1.535377      5.094649
  H      -0.695639     -1.973694      4.729566
  H      -2.764852     -2.228853      2.917642
  H      -1.076720     -1.928889      2.398993
  H      -6.908645      2.524465      1.369985
  H      -4.242246      3.815673     -2.090194
  H      -1.861553      3.381403     -2.773869
  H      -0.413075      1.941225     -1.337775
  H      -1.294105      0.962787      0.748079
  H      -4.910452     -0.440128      5.858639
  H      -4.129162     -1.512975      7.044994
  H      -6.208574     -0.752477      7.924827
  H      -4.884609     -0.043751      8.911995
  H      -6.434723      5.789191      8.119858
  H     -10.611283      6.095287      6.275761
  H     -12.183027      4.485571      5.180851
  H     -11.535125      2.093298      4.925802
  H      -9.330636      1.294823      5.719884
  N      -2.436250      2.114380      3.502535
96
Coordinates from ORCA-job orca E -6651.118725206861
  N      -2.343369      3.283506      5.953608
  Mo     -2.471469      1.485771      5.108287
  N      -3.174417      0.356919      6.716632
  C      -2.162544      0.094797      7.728121
  C      -1.174800      1.252884      7.903923
  N      -0.470755      1.652161      6.658775
  C      -0.044439      3.066542      6.678282
  C      -1.044757      3.891658      5.834835
  C       0.579616      0.707109      6.221895
  C       0.294017      0.422490      4.743354
  N      -1.089550      0.060980      4.693975
  H      -0.715593      3.899829      4.781303
  H      -1.064648      4.939949      6.176782
  H       0.972660      3.155008      6.275983
  H      -0.030775      3.435024      7.715731
  H       0.939549     -0.378674      4.344377
  H       0.496001      1.338271      4.152655
  H       0.476408     -0.232979      6.780175
  H       1.582789      1.122309      6.416761
  H      -2.627589     -0.068592      8.719105
  H      -1.612766     -0.840065      7.482611
  H      -1.740493      2.129125      8.245497
  H      -0.427248      0.996174      8.676140
  C      -3.352312      3.950400      6.739796
  C      -3.814028      5.298648      6.169410
  O      -4.928178      5.154026      5.256298
  C      -4.660476      5.143366      3.934743
  O      -3.560670      5.284672      3.433364
  C      -5.945700      4.972151      3.151651
  N      -6.862638      4.183650      3.692702
  C      -8.014458      4.013185      2.996507
  N      -8.355598      4.588518      1.860214
  C      -7.419718      5.400281      1.287809
  C      -7.715322      6.011951      0.045704
  C      -6.771827      6.798866     -0.575419
  C      -5.505520      7.010633      0.020326
  C      -5.192134      6.444127      1.237076
  C      -6.140934      5.622637      1.897677
  C      -1.486795     -1.300880      4.474296
  C      -1.906844     -1.546349      3.002661
  O      -2.267624     -0.334987      2.277886
  C      -3.214586      0.477568      2.810757
  O      -3.781943      0.135240      3.924070
  C      -3.933534      1.299874      1.773342
  N      -5.208108      1.523062      2.063638
  C      -5.938128      2.233901      1.173180
  N      -5.531996      2.767869      0.039828
  C      -4.217228      2.552207     -0.276299
  C      -3.713859      3.132846     -1.465874
  C      -2.401223      2.935314     -1.836408
  C      -1.545309      2.156837     -1.025905
  C      -2.003947      1.591920      0.147568
  C      -3.349067      1.772863      0.552995
  C      -4.362885     -0.460363      6.839224
  C      -5.344820     -0.053631      7.941663
  O      -5.889866      1.286818      7.817461
  C      -6.872935      1.457127      6.911964
  O      -7.264543      0.595967      6.143689
  C      -7.426137      2.866646      6.983853
  N      -6.662849      3.765062      7.585687
  C      -7.130683      5.034037      7.652444
  N      -8.279341      5.488565      7.198630
  C      -9.086562      4.576634      6.583310
  C     -10.328886      5.017761      6.065668
  C     -11.171338      4.128061      5.437073
  C     -10.803628      2.769258      5.302731
  C      -9.596454      2.309428      5.787178
  C      -8.706105      3.200092      6.441520
  H      -2.981444      4.157120      7.768709
  H      -4.233235      3.302709      6.854570
  H      -2.996120      5.817688      5.651793
  H      -4.200040      5.928986      6.981330
  H      -8.741711      3.336030      3.455777
  H      -8.693633      5.822609     -0.396762
  H      -6.995780      7.259889     -1.538750
  H      -4.770142      7.633185     -0.491386
  H      -4.212749      6.594877      1.686187
  H      -2.337997     -1.553898      5.122324
  H      -0.658422     -1.989273      4.728745
  H      -2.752987     -2.249281      2.947771
  H      -1.076201     -1.944374      2.405768
  H      -6.985931      2.389228      1.449709
  H      -4.403010      3.737855     -2.056561
  H      -2.017385      3.385419     -2.753476
  H      -0.505471      2.010997     -1.322741
  H      -1.331780      1.012360      0.775284
  H      -4.884273     -0.463844      5.874802
  H      -4.100160     -1.514917      7.074895
  H      -6.176584     -0.773585      7.955257
  H      -4.860525     -0.034498      8.926788
  H      -6.467934      5.754287      8.141418
  H     -10.583484      6.071604      6.181820
  H     -12.126818      4.470219      5.036691
  H     -11.481373      2.076806      4.801510
  H      -9.308885      1.268333      5.665197
  N      -2.434452      2.091287      3.452375
96
Coordinates from ORCA-job orca E -6651.125154910556
  N      -2.311668      3.285414      5.961244
  Mo     -2.430212      1.492263      5.111204
  N      -3.182891      0.372631      6.709340
  C      -2.167248      0.111545      7.716598
  C      -1.168331      1.258189      7.890268
  N      -0.448484      1.645162      6.649957
  C      -0.011889      3.057386      6.671447
  C      -1.010376      3.889015      5.833934
  C       0.599587      0.688123      6.228324
  C       0.320014      0.390221      4.754078
  N      -1.066978      0.041719      4.698819
  H      -0.687103      3.896605      4.779369
  H      -1.024072      4.937829      6.174686
  H       1.006733      3.136192      6.271062
  H       0.006043      3.422186      7.710326
  H       0.961209     -0.419325      4.364713
  H       0.535724      1.296964      4.154423
  H       0.480919     -0.243668      6.797465
  H       1.602761      1.097690      6.432916
  H      -2.625787     -0.040889      8.712506
  H      -1.624817     -0.829761      7.478167
  H      -1.723506      2.143270      8.225264
  H      -0.429987      0.996271      8.669631
  C      -3.314274      3.943725      6.760490
  C      -3.783531      5.295248      6.206887
  O      -4.895900      5.153558      5.291805
  C      -4.626065      5.166431      3.971451
  O      -3.523142      5.313690      3.478129
  C      -5.905090      4.992764      3.181266
  N      -6.830305      4.215349      3.725941
  C      -7.980936      4.047350      3.028292
  N      -8.313185      4.614185      1.885077
  C      -7.369170      5.412436      1.306854
  C      -7.657628      6.014694      0.058490
  C      -6.706844      6.788989     -0.568026
  C      -5.441062      6.997742      0.029531
  C      -5.134304      6.439719      1.252169
  C      -6.090209      5.631499      1.919000
  C      -1.490814     -1.307229      4.461681
  C      -1.935282     -1.531274      2.995424
  O      -2.289138     -0.310276      2.285091
  C      -3.208231      0.527813      2.833012
  O      -3.755099      0.196137      3.969137
  C      -3.968736      1.316030      1.795159
  N      -5.245695      1.513649      2.094367
  C      -5.998277      2.196297      1.199665
  N      -5.612330      2.718618      0.053807
  C      -4.294742      2.537095     -0.269184
  C      -3.812910      3.112835     -1.470751
  C      -2.495298      2.952095     -1.839456
  C      -1.611421      2.217623     -1.017535
  C      -2.048705      1.655540      0.164968
  C      -3.400661      1.795637      0.569007
  C      -4.373709     -0.432968      6.837289
  C      -5.342483     -0.023228      7.947895
  O      -5.882987      1.317957      7.818629
  C      -6.876464      1.467270      6.922552
  O      -7.281422      0.580365      6.191128
  C      -7.440749      2.872796      6.962636
  N      -6.685532      3.795514      7.540367
  C      -7.167545      5.061061      7.570096
  N      -8.320467      5.490763      7.102471
  C      -9.118617      4.554841      6.512165
  C     -10.364937      4.969825      5.982471
  C     -11.197825      4.054944      5.377343
  C     -10.815962      2.696697      5.281247
  C      -9.604905      2.262021      5.779327
  C      -8.723408      3.178799      6.409373
  H      -2.939557      4.139612      7.790502
  H      -4.190839      3.290623      6.878362
  H      -2.970346      5.829385      5.697265
  H      -4.174752      5.911810      7.025840
  H      -8.712938      3.377134      3.489374
  H      -8.636291      5.827949     -0.384217
  H      -6.924829      7.242078     -1.536450
  H      -4.699765      7.609889     -0.486112
  H      -4.155486      6.588414      1.702722
  H      -2.336182     -1.556550      5.120032
  H      -0.671194     -2.013327      4.695564
  H      -2.791533     -2.222222      2.941553
  H      -1.119475     -1.934241      2.381311
  H      -7.047906      2.330117      1.478935
  H      -4.520038      3.685451     -2.072301
  H      -2.127794      3.399489     -2.764634
  H      -0.567609      2.103800     -1.314518
  H      -1.356984      1.110311      0.801489
  H      -4.900162     -0.436610      5.875547
  H      -4.116126     -1.489630      7.071442
  H      -6.178454     -0.737888      7.972136
  H      -4.849874     -0.004335      8.928975
  H      -6.515451      5.802610      8.041230
  H     -10.629406      6.023973      6.069753
  H     -12.155887      4.376379      4.966200
  H     -11.485455      1.983914      4.797764
  H      -9.306926      1.220925      5.685758
  N      -2.421820      2.075149      3.427542
96
Coordinates from ORCA-job orca E -6651.132437408711
  N      -2.279716      3.285282      5.977118
  Mo     -2.400967      1.495044      5.130909
  N      -3.183443      0.390765      6.718449
  C      -2.157349      0.125723      7.714321
  C      -1.145085      1.258011      7.882541
  N      -0.423088      1.631261      6.639577
  C       0.028916      3.040496      6.657783
  C      -0.972048      3.878932      5.831425
  C       0.617310      0.660953      6.223441
  C       0.330230      0.354196      4.755133
  N      -1.061540      0.022921      4.707252
  H      -0.662801      3.881221      4.773508
  H      -0.972426      4.929127      6.167673
  H       1.045120      3.106995      6.249265
  H       0.061695      3.404143      7.696949
  H       0.961904     -0.463791      4.367979
  H       0.554552      1.252986      4.146599
  H       0.487478     -0.262852      6.803360
  H       1.623302      1.062561      6.426995
  H      -2.603660     -0.018296      8.717072
  H      -1.626333     -0.822130      7.475528
  H      -1.685719      2.151095      8.218828
  H      -0.409978      0.987160      8.662039
  C      -3.264759      3.951304      6.791114
  C      -3.730422      5.305807      6.244965
  O      -4.846948      5.168754      5.336700
  C      -4.581658      5.185649      4.015779
  O      -3.477551      5.329273      3.523974
  C      -5.860651      5.027543      3.227494
  N      -6.799655      4.271036      3.779405
  C      -7.955304      4.120271      3.085946
  N      -8.279208      4.685870      1.938496
  C      -7.321398      5.461051      1.351756
  C      -7.602371      6.060708      0.100153
  C      -6.638390      6.812822     -0.534634
  C      -5.366990      7.001387      0.058442
  C      -5.066754      6.444776      1.283807
  C      -6.035761      5.659548      1.960000
  C      -1.514577     -1.312580      4.456048
  C      -1.990385     -1.508459      2.996494
  O      -2.335003     -0.274541      2.307925
  C      -3.223958      0.591625      2.882259
  O      -3.750105      0.259710      4.044424
  C      -4.029053      1.344281      1.844932
  N      -5.307115      1.522471      2.156310
  C      -6.081427      2.180496      1.259182
  N      -5.716098      2.689401      0.099952
  C      -4.398341      2.533399     -0.235267
  C      -3.939258      3.100447     -1.450589
  C      -2.619532      2.967368     -1.823895
  C      -1.710835      2.271105     -0.994942
  C      -2.126468      1.715947      0.198959
  C      -3.480670      1.825540      0.608136
  C      -4.376327     -0.403093      6.861848
  C      -5.325016      0.018623      7.983368
  O      -5.856917      1.359370      7.829826
  C      -6.862363      1.466992      6.940720
  O      -7.269298      0.539606      6.262475
  C      -7.438478      2.865583      6.906098
  N      -6.694838      3.827761      7.435066
  C      -7.191914      5.087975      7.389627
  N      -8.347379      5.477780      6.891020
  C      -9.133166      4.501873      6.351191
  C     -10.381111      4.873117      5.792759
  C     -11.201060      3.915877      5.236303
  C     -10.803755      2.558224      5.220447
  C      -9.590927      2.165205      5.748991
  C      -8.721529      3.126057      6.329874
  H      -2.876537      4.141643      7.817305
  H      -4.143600      3.303707      6.921018
  H      -2.919234      5.839731      5.731826
  H      -4.114037      5.922159      7.067342
  H      -8.698409      3.465926      3.551334
  H      -8.585982      5.889599     -0.338091
  H      -6.850483      7.263547     -1.505602
  H      -4.615233      7.595656     -0.463158
  H      -4.084249      6.578095      1.731047
  H      -2.351388     -1.556289      5.128710
  H      -0.704482     -2.037697      4.663194
  H      -2.858802     -2.185237      2.948619
  H      -1.193808     -1.916620      2.360293
  H      -7.130637      2.302641      1.546390
  H      -4.661948      3.644931     -2.060141
  H      -2.268902      3.408658     -2.758809
  H      -0.665982      2.181537     -1.297193
  H      -1.417542      1.199596      0.840878
  H      -4.916772     -0.410591      5.908094
  H      -4.120306     -1.460373      7.096210
  H      -6.166234     -0.688620      8.028322
  H      -4.819518      0.045142      8.957773
  H      -6.553350      5.864119      7.822584
  H     -10.656530      5.927831      5.818721
  H     -12.160048      4.202674      4.802085
  H     -11.462384      1.811424      4.774593
  H      -9.281776      1.123713      5.716220
  N      -2.442894      2.042209      3.417294
96
Coordinates from ORCA-job orca E -6651.139634777535
  N      -2.252446      3.280345      5.996780
  Mo     -2.382593      1.493868      5.156231
  N      -3.181349      0.411483      6.725002
  C      -2.149085      0.134298      7.713040
  C      -1.122650      1.249372      7.881613
  N      -0.402757      1.609153      6.634458
  C       0.067507      3.015319      6.648648
  C      -0.935474      3.861615      5.833120
  C       0.627651      0.626057      6.218512
  C       0.329636      0.318810      4.754034
  N      -1.067497      0.008806      4.716481
  H      -0.640928      3.857780      4.771677
  H      -0.920009      4.912720      6.164959
  H       1.079781      3.069799      6.228932
  H       0.117705      3.378321      7.687541
  H       0.949214     -0.506774      4.364247
  H       0.561356      1.212417      4.140427
  H       0.488626     -0.292024      6.805710
  H       1.638216      1.017041      6.416872
  H      -2.588630     -0.005002      8.719323
  H      -1.632808     -0.820409      7.470071
  H      -1.648406      2.149388      8.222055
  H      -0.391254      0.966628      8.660548
  C      -3.213387      3.963323      6.826979
  C      -3.669503      5.322473      6.286677
  O      -4.791124      5.193129      5.387950
  C      -4.530529      5.213968      4.065575
  O      -3.425910      5.356416      3.575110
  C      -5.806759      5.053688      3.280734
  N      -6.748349      4.306528      3.841482
  C      -7.906649      4.154433      3.151513
  N      -8.230301      4.711470      1.997554
  C      -7.269878      5.476104      1.401986
  C      -7.550745      6.066691      0.145507
  C      -6.583855      6.809235     -0.497905
  C      -5.309878      6.996988      0.091605
  C      -5.009273      6.448527      1.321046
  C      -5.980688      5.673635      2.007175
  C      -1.547194     -1.314513      4.450388
  C      -2.047105     -1.476937      2.993748
  O      -2.376942     -0.229584      2.328561
  C      -3.244233      0.664071      2.933406
  O      -3.760512      0.315263      4.120712
  C      -4.090408      1.379619      1.891656
  N      -5.372977      1.531830      2.205445
  C      -6.165422      2.164375      1.302263
  N      -5.815159      2.665727      0.134250
  C      -4.494221      2.540672     -0.204178
  C      -4.052695      3.104226     -1.428069
  C      -2.728199      3.004942     -1.799538
  C      -1.798810      2.347569     -0.960933
  C      -2.199139      1.794554      0.240417
  C      -3.556649      1.868014      0.647268
  C      -4.378784     -0.370561      6.880815
  C      -5.307698      0.073313      8.009767
  O      -5.824106      1.414075      7.817986
  C      -6.844346      1.478603      6.937488
  O      -7.261972      0.509435      6.327658
  C      -7.429595      2.865688      6.822638
  N      -6.687826      3.864002      7.284402
  C      -7.194012      5.116466      7.162209
  N      -8.357365      5.466779      6.647859
  C      -9.141475      4.453969      6.178036
  C     -10.397186      4.781441      5.608405
  C     -11.215263      3.784925      5.120594
  C     -10.807833      2.431026      5.187343
  C      -9.587488      2.079375      5.729249
  C      -8.718812      3.081153      6.240844
  H      -2.806403      4.148033      7.846659
  H      -4.098689      3.327933      6.970835
  H      -2.858525      5.849586      5.765950
  H      -4.040133      5.942930      7.112637
  H      -8.652214      3.506844      3.621814
  H      -8.536329      5.896400     -0.289070
  H      -6.795805      7.252780     -1.472467
  H      -4.555725      7.583137     -0.436137
  H      -4.025425      6.581128      1.765793
  H      -2.377481     -1.553240      5.133826
  H      -0.747629     -2.057639      4.632189
  H      -2.926524     -2.140922      2.950529
  H      -1.266626     -1.888963      2.339358
  H      -7.217126      2.269240      1.590536
  H      -4.788624      3.619618     -2.047763
  H      -2.390172      3.443973     -2.740549
  H      -0.751481      2.286319     -1.262758
  H      -1.476135      1.306933      0.889893
  H      -4.933855     -0.381975      5.936067
  H      -4.124907     -1.427999      7.116360
  H      -6.156041     -0.622867      8.079628
  H      -4.789569      0.111325      8.977177
  H      -6.559181      5.924444      7.540155
  H     -10.679306      5.834187      5.570241
  H     -12.179967      4.037084      4.677146
  H     -11.464473      1.652760      4.795067
  H      -9.271908      1.039798      5.759527
  N      -2.482731      1.997891      3.416947
96
Coordinates from ORCA-job orca E -6651.146653536568
  N      -2.255910      3.273261      6.006455
  Mo     -2.362550      1.491952      5.164413
  N      -3.181954      0.423338      6.704804
  C      -2.152853      0.138180      7.696009
  C      -1.126082      1.248016      7.877796
  N      -0.398710      1.607148      6.635347
  C       0.070553      3.016358      6.655098
  C      -0.936676      3.860598      5.842580
  C       0.637457      0.624459      6.229181
  C       0.347994      0.314576      4.764563
  N      -1.050542      0.010262      4.719944
  H      -0.644345      3.858683      4.780847
  H      -0.924178      4.911587      6.173879
  H       1.082543      3.074199      6.235214
  H       0.121907      3.374794      7.695606
  H       0.968729     -0.511614      4.378594
  H       0.584892      1.206001      4.149501
  H       0.493692     -0.290524      6.820226
  H       1.646083      1.016295      6.434109
  H      -2.596385     -0.004124      8.699923
  H      -1.640279     -0.817670      7.451215
  H      -1.651319      2.148148      8.218246
  H      -0.403198      0.961025      8.663174
  C      -3.215224      3.951351      6.842265
  C      -3.679259      5.306459      6.303087
  O      -4.787755      5.158089      5.393329
  C      -4.508578      5.188427      4.073734
  O      -3.399527      5.359752      3.603046
  C      -5.767144      5.010805      3.268189
  N      -6.710245      4.256462      3.816651
  C      -7.857571      4.092761      3.110513
  N      -8.170230      4.646167      1.950468
  C      -7.207625      5.416555      1.367153
  C      -7.476405      6.004345      0.106358
  C      -6.506742      6.754348     -0.524776
  C      -5.242060      6.953024      0.082058
  C      -4.953086      6.407045      1.315577
  C      -5.927467      5.624865      1.990175
  C      -1.537798     -1.306236      4.426822
  C      -2.045846     -1.441007      2.968705
  O      -2.373511     -0.186533      2.323417
  C      -3.238092      0.721236      2.950684
  O      -3.748360      0.344155      4.156825
  C      -4.128329      1.380937      1.898848
  N      -5.420061      1.473714      2.199379
  C      -6.232933      2.064307      1.283184
  N      -5.895179      2.572770      0.114097
  C      -4.565076      2.513801     -0.208580
  C      -4.137004      3.090516     -1.431102
  C      -2.802341      3.061240     -1.781634
  C      -1.850657      2.463029     -0.923463
  C      -2.239508      1.895898      0.275730
  C      -3.605321      1.896465      0.659641
  C      -4.382830     -0.354684      6.854122
  C      -5.302499      0.085785      7.992975
  O      -5.813558      1.430430      7.813534
  C      -6.847654      1.500899      6.945404
  O      -7.271669      0.532733      6.338588
  C      -7.436732      2.885539      6.840115
  N      -6.698991      3.880567      7.315752
  C      -7.207374      5.133766      7.206682
  N      -8.370338      5.487774      6.691590
  C      -9.150026      4.478812      6.206842
  C     -10.404744      4.811168      5.637295
  C     -11.219143      3.819106      5.133802
  C     -10.809085      2.464976      5.185850
  C      -9.590150      2.108264      5.728422
  C      -8.723954      3.105267      6.255054
  H      -2.808651      4.133606      7.862262
  H      -4.097003      3.311451      6.984574
  H      -2.870701      5.844680      5.789839
  H      -4.064169      5.920883      7.127615
  H      -8.604058      3.438412      3.569619
  H      -8.454785      5.825712     -0.341050
  H      -6.709193      7.195438     -1.502558
  H      -4.485242      7.544809     -0.435654
  H      -3.976778      6.548507      1.774071
  H      -2.364132     -1.554690      5.112018
  H      -0.740463     -2.056202      4.588863
  H      -2.924876     -2.106399      2.921980
  H      -1.268569     -1.844800      2.304555
  H      -7.291942      2.122847      1.559266
  H      -4.888363      3.560404     -2.068307
  H      -2.474315      3.511169     -2.721184
  H      -0.796980      2.458500     -1.209275
  H      -1.501997      1.452106      0.941116
  H      -4.942599     -0.356679      5.912666
  H      -4.130407     -1.414878      7.077482
  H      -6.153622     -0.606187      8.066276
  H      -4.775716      0.112990      8.956045
  H      -6.576664      5.939760      7.595992
  H     -10.688354      5.863955      5.611517
  H     -12.182731      4.074687      4.689727
  H     -11.462522      1.690088      4.781463
  H      -9.273545      1.068766      5.747430
  N      -2.502241      1.964837      3.414068
96
Coordinates from ORCA-job orca E -6651.152971161941
  N      -2.273058      3.272739      6.030160
  Mo     -2.353576      1.496050      5.182635
  N      -3.160023      0.439399      6.683322
  C      -2.143926      0.136598      7.687282
  C      -1.125995      1.249273      7.894029
  N      -0.398890      1.620352      6.654798
  C       0.059699      3.035680      6.687043
  C      -0.954515      3.874105      5.877516
  C       0.646433      0.647126      6.249831
  C       0.364769      0.342111      4.779546
  N      -1.035482      0.040661      4.726868
  H      -0.659846      3.879139      4.815706
  H      -0.952168      4.923486      6.212507
  H       1.069480      3.109845      6.264405
  H       0.109866      3.384741      7.730545
  H       0.988448     -0.481227      4.393847
  H       0.602746      1.236478      4.168608
  H       0.506419     -0.270718      6.837213
  H       1.653635      1.042255      6.456105
  H      -2.603930     -0.025049      8.680240
  H      -1.630615     -0.814442      7.430213
  H      -1.659627      2.142506      8.239909
  H      -0.409178      0.958668      8.683538
  C      -3.233933      3.948711      6.867642
  C      -3.697266      5.300580      6.320732
  O      -4.784632      5.134951      5.388965
  C      -4.479559      5.170180      4.071987
  O      -3.365258      5.362890      3.622125
  C      -5.718066      4.964205      3.242160
  N      -6.662797      4.204959      3.779555
  C      -7.794541      4.020454      3.052915
  N      -8.092397      4.559645      1.881929
  C      -7.127382      5.334135      1.311090
  C      -7.379383      5.910364      0.041305
  C      -6.408134      6.668440     -0.576351
  C      -5.157251      6.887571      0.052411
  C      -4.883726      6.351919      1.293469
  C      -5.861177      5.562296      1.955604
  C      -1.516729     -1.277008      4.398235
  C      -2.030977     -1.395447      2.935385
  O      -2.367873     -0.144831      2.300239
  C      -3.249205      0.772073      2.952440
  O      -3.764979      0.341886      4.171460
  C      -4.182634      1.366499      1.888323
  N      -5.479285      1.392294      2.173591
  C      -6.311771      1.942058      1.247739
  N      -5.991088      2.464389      0.080307
  C      -4.654171      2.471656     -0.224437
  C      -4.241038      3.062112     -1.444007
  C      -2.899998      3.105991     -1.774630
  C      -1.930136      2.567531     -0.897834
  C      -2.307635      1.984644      0.297960
  C      -3.675382      1.912436      0.657814
  C      -4.361414     -0.353170      6.807391
  C      -5.293840      0.062713      7.948910
  O      -5.828666      1.402333      7.797888
  C      -6.873903      1.491565      6.936525
  O      -7.298995      0.542889      6.300545
  C      -7.458746      2.878642      6.877956
  N      -6.719924      3.845309      7.402695
  C      -7.211684      5.107137      7.339423
  N      -8.362965      5.494998      6.822164
  C      -9.145335      4.513901      6.287856
  C     -10.388152      4.882600      5.714982
  C     -11.206637      3.921097      5.162141
  C     -10.813365      2.561198      5.166394
  C      -9.606445      2.168704      5.710792
  C      -8.735842      3.134135      6.287096
  H      -2.830190      4.129598      7.888415
  H      -4.117547      3.309922      7.001180
  H      -2.883229      5.842597      5.820404
  H      -4.100336      5.913657      7.139131
  H      -8.543567      3.362848      3.503236
  H      -8.346975      5.717003     -0.422799
  H      -6.598358      7.100938     -1.560306
  H      -4.398394      7.485773     -0.454677
  H      -3.918321      6.509107      1.769557
  H      -2.337760     -1.543040      5.082108
  H      -0.713242     -2.023660      4.542787
  H      -2.899367     -2.076505      2.895711
  H      -1.249492     -1.788626      2.268685
  H      -7.373796      1.958659      1.518229
  H      -5.006838      3.483505     -2.097072
  H      -2.583273      3.567116     -2.712339
  H      -0.873540      2.619935     -1.166830
  H      -1.558620      1.582133      0.978482
  H      -4.915006     -0.342407      5.863668
  H      -4.098329     -1.413319      7.011750
  H      -6.132724     -0.644732      8.006919
  H      -4.769412      0.082374      8.913206
  H      -6.577802      5.889093      7.769357
  H     -10.659414      5.938791      5.727073
  H     -12.160952      4.205342      4.715703
  H     -11.469941      1.810713      4.723142
  H      -9.302363      1.125704      5.692742
  N      -2.506999      1.979943      3.449338
96
Coordinates from ORCA-job orca E -6651.157740622027
  N      -2.265242      3.275249      6.031620
  Mo     -2.324737      1.491123      5.191459
  N      -3.154761      0.436522      6.683067
  C      -2.143501      0.132878      7.692056
  C      -1.128432      1.249752      7.904906
  N      -0.391826      1.624380      6.671062
  C       0.059879      3.041420      6.707492
  C      -0.948847      3.877193      5.889959
  C       0.660491      0.650876      6.282526
  C       0.394901      0.332102      4.813200
  N      -1.006540      0.031240      4.741862
  H      -0.644614      3.881202      4.830356
  H      -0.952652      4.928329      6.220274
  H       1.072457      3.116531      6.291163
  H       0.103228      3.387134      7.752299
  H       1.021548     -0.495244      4.440535
  H       0.644810      1.221351      4.199037
  H       0.514676     -0.263191      6.874068
  H       1.663863      1.050882      6.500186
  H      -2.609826     -0.033985      8.681058
  H      -1.627377     -0.816330      7.434462
  H      -1.664263      2.142866      8.247642
  H      -0.415543      0.959761      8.698013
  C      -3.241768      3.939572      6.858137
  C      -3.715527      5.286440      6.306452
  O      -4.786352      5.107273      5.352596
  C      -4.470427      5.160669      4.039097
  O      -3.355011      5.374998      3.599109
  C      -5.702841      4.944841      3.194360
  N      -6.654279      4.186230      3.723909
  C      -7.779770      4.003355      2.990569
  N      -8.068811      4.544401      1.821754
  C      -7.098618      5.315999      1.255955
  C      -7.343845      5.893793     -0.013814
  C      -6.370660      6.651835     -0.625695
  C      -5.123961      6.869926      0.008813
  C      -4.856100      6.331299      1.249087
  C      -5.836372      5.541661      1.905343
  C      -1.497838     -1.274522      4.376168
  C      -2.024586     -1.369571      2.918999
  O      -2.362196     -0.113100      2.303764
  C      -3.228801      0.811578      2.966028
  O      -3.731297      0.357048      4.175057
  C      -4.197847      1.350646      1.910643
  N      -5.487618      1.312055      2.203523
  C      -6.347785      1.826301      1.285787
  N      -6.057498      2.363932      0.119145
  C      -4.725217      2.435903     -0.191329
  C      -4.342155      3.043991     -1.411448
  C      -3.006705      3.157357     -1.739220
  C      -2.010088      2.672206     -0.861999
  C      -2.355525      2.069898      0.331326
  C      -3.719234      1.927398      0.689406
  C      -4.354244     -0.360735      6.796308
  C      -5.295120      0.038705      7.933899
  O      -5.850808      1.371051      7.798274
  C      -6.895074      1.470041      6.942465
  O      -7.325570      0.534547      6.290041
  C      -7.466236      2.865062      6.912075
  N      -6.730249      3.811638      7.477700
  C      -7.208030      5.077504      7.433674
  N      -8.340436      5.488747      6.899590
  C      -9.120277      4.529354      6.324613
  C     -10.344177      4.925434      5.731472
  C     -11.159262      3.987734      5.137005
  C     -10.781310      2.624909      5.118229
  C      -9.592973      2.206670      5.681478
  C      -8.727164      3.147302      6.300187
  H      -2.850863      4.122082      7.884434
  H      -4.120347      3.290441      6.982013
  H      -2.901302      5.846407      5.827120
  H      -4.143947      5.887508      7.119175
  H      -8.532619      3.346853      3.436801
  H      -8.309234      5.701451     -0.482436
  H      -6.556283      7.085816     -1.609656
  H      -4.362997      7.468669     -0.494019
  H      -3.893325      6.487885      1.729775
  H      -2.317335     -1.551997      5.057307
  H      -0.695832     -2.026282      4.503031
  H      -2.891340     -2.052448      2.876865
  H      -1.247588     -1.758344      2.244171
  H      -7.404600      1.806315      1.568413
  H      -5.127494      3.422306     -2.066670
  H      -2.714206      3.632713     -2.677366
  H      -0.957958      2.780100     -1.130657
  H      -1.588192      1.704719      1.011143
  H      -4.896048     -0.344965      5.846329
  H      -4.090438     -1.421119      6.996872
  H      -6.123476     -0.682302      7.979453
  H      -4.778779      0.061463      8.902529
  H      -6.577853      5.841546      7.898075
  H     -10.603749      5.983996      5.762227
  H     -12.099091      4.293557      4.674815
  H     -11.434800      1.892824      4.641389
  H      -9.299142      1.161142      5.645319
  N      -2.488623      1.980122      3.440261
96
Coordinates from ORCA-job orca E -6651.161328623962
  N      -2.251293      3.269491      6.030300
  Mo     -2.304478      1.473953      5.201602
  N      -3.147787      0.438874      6.690200
  C      -2.148943      0.125606      7.710719
  C      -1.132792      1.241080      7.930188
  N      -0.389856      1.615935      6.697905
  C       0.061930      3.032512      6.737657
  C      -0.934933      3.868482      5.907774
  C       0.665900      0.640377      6.322428
  C       0.417784      0.311225      4.851348
  N      -0.985036      0.017593      4.760851
  H      -0.616447      3.871440      4.851574
  H      -0.941144      4.920631      6.235462
  H       1.076856      3.107179      6.326318
  H       0.098753      3.376294      7.783111
  H       1.042622     -0.524530      4.495154
  H       0.684320      1.194240      4.234462
  H       0.516269     -0.271792      6.915761
  H       1.667366      1.042208      6.545243
  H      -2.630736     -0.045782      8.690931
  H      -1.634578     -0.823305      7.449917
  H      -1.669692      2.134998      8.269545
  H      -0.422974      0.949664      8.725307
  C      -3.237716      3.932831      6.846906
  C      -3.720289      5.272191      6.285157
  O      -4.777898      5.077224      5.317775
  C      -4.451858      5.142138      4.008770
  O      -3.340812      5.391116      3.576796
  C      -5.679251      4.914105      3.153443
  N      -6.628452      4.147799      3.674644
  C      -7.749684      3.962252      2.935655
  N      -8.038081      4.509273      1.771075
  C      -7.069257      5.287742      1.212316
  C      -7.314006      5.873132     -0.054151
  C      -6.345061      6.642878     -0.656976
  C      -5.102009      6.864681     -0.017241
  C      -4.833500      6.316210      1.218358
  C      -5.810562      5.515255      1.865460
  C      -1.479242     -1.277795      4.355695
  C      -2.008522     -1.351512      2.897729
  O      -2.348735     -0.094943      2.292399
  C      -3.215177      0.830833      2.967453
  O      -3.714033      0.343579      4.160989
  C      -4.212538      1.329314      1.923072
  N      -5.495212      1.217790      2.219152
  C      -6.383394      1.704389      1.313924
  N      -6.125361      2.272723      0.154722
  C      -4.799634      2.415081     -0.158957
  C      -4.451051      3.053353     -1.373827
  C      -3.124710      3.242441     -1.699985
  C      -2.102153      2.803049     -0.828279
  C      -2.412407      2.169079      0.357466
  C      -3.767037      1.952036      0.714921
  C      -4.351561     -0.358794      6.794197
  C      -5.293178      0.042164      7.927768
  O      -5.849231      1.372943      7.786540
  C      -6.894300      1.471682      6.936234
  O      -7.337433      0.535676      6.293900
  C      -7.456559      2.873719      6.912574
  N      -6.723446      3.812311      7.495244
  C      -7.196638      5.079572      7.461246
  N      -8.320384      5.500900      6.918778
  C      -9.097300      4.550058      6.325889
  C     -10.313448      4.956275      5.723708
  C     -11.127031      4.027682      5.114091
  C     -10.755918      2.663341      5.088176
  C      -9.575388      2.235338      5.659725
  C      -8.711027      3.167117      6.292610
  H      -2.850227      4.124344      7.872763
  H      -4.114556      3.280218      6.968855
  H      -2.905814      5.841313      5.817086
  H      -4.168703      5.869504      7.089488
  H      -8.500721      3.300277      3.376177
  H      -8.276824      5.677961     -0.527032
  H      -6.531201      7.083922     -1.637751
  H      -4.344114      7.473163     -0.513018
  H      -3.873191      6.475465      1.703055
  H      -2.300754     -1.567460      5.029320
  H      -0.676417     -2.030438      4.470848
  H      -2.869747     -2.041704      2.856702
  H      -1.230233     -1.737776      2.222195
  H      -7.435650      1.636067      1.605312
  H      -5.257155      3.392177     -2.025553
  H      -2.859423      3.741190     -2.634067
  H      -1.057591      2.969635     -1.096511
  H      -1.626215      1.833391      1.030595
  H      -4.887756     -0.333906      5.841121
  H      -4.091384     -1.419988      6.991650
  H      -6.119464     -0.682348      7.968341
  H      -4.782540      0.070679      8.899242
  H      -6.569850      5.834611      7.944572
  H     -10.568885      6.015700      5.760875
  H     -12.061002      4.341977      4.645668
  H     -11.408770      1.938319      4.599807
  H      -9.286306      1.188609      5.618935
  N      -2.465565      1.994369      3.455974
96
Coordinates from ORCA-job orca E -6651.163865353587
  N      -2.233784      3.266058      6.031285
  Mo     -2.291307      1.460847      5.214767
  N      -3.143844      0.446619      6.701245
  C      -2.151273      0.122384      7.726517
  C      -1.131944      1.233185      7.951107
  N      -0.388003      1.604320      6.717607
  C       0.072116      3.018642      6.757984
  C      -0.914680      3.858483      5.921137
  C       0.666424      0.623329      6.350952
  C       0.429570      0.287000      4.879696
  N      -0.975480      0.006317      4.777324
  H      -0.587297      3.860352      4.867525
  H      -0.917435      4.911140      6.247601
  H       1.087900      3.087913      6.347673
  H       0.108607      3.361693      7.803409
  H       1.047188     -0.560170      4.539181
  H       0.714364      1.161024      4.257916
  H       0.512525     -0.285999      6.947465
  H       1.668026      1.023228      6.573986
  H      -2.641882     -0.052236      8.700862
  H      -1.640356     -0.826422      7.459301
  H      -1.666229      2.128743      8.290406
  H      -0.422389      0.938014      8.744726
  C      -3.219491      3.935001      6.845001
  C      -3.705542      5.268398      6.274945
  O      -4.755669      5.063602      5.302784
  C      -4.425754      5.136619      3.996774
  O      -3.314619      5.389842      3.568770
  C      -5.650865      4.899664      3.139304
  N      -6.601965      4.141469      3.666377
  C      -7.727696      3.959746      2.931881
  N      -8.017946      4.505587      1.767001
  C      -7.045466      5.274725      1.201252
  C      -7.292705      5.860379     -0.064917
  C      -6.323247      6.626899     -0.671873
  C      -5.076361      6.843511     -0.037288
  C      -4.804339      6.292187      1.196524
  C      -5.782261      5.495527      1.848227
  C      -1.473433     -1.275954      4.331175
  C      -2.001195     -1.320474      2.869771
  O      -2.340885     -0.060947      2.279339
  C      -3.209790      0.862296      2.976296
  O      -3.702508      0.343756      4.162286
  C      -4.233112      1.333609      1.943169
  N      -5.511114      1.166182      2.238610
  C      -6.418385      1.632362      1.339858
  N      -6.183054      2.219348      0.184726
  C      -4.864395      2.411883     -0.131422
  C      -4.541688      3.064530     -1.346069
  C      -3.223563      3.307675     -1.670531
  C      -2.184092      2.906724     -0.799413
  C      -2.468911      2.256306      0.384163
  C      -3.814620      1.988423      0.741743
  C      -4.350897     -0.350815      6.799102
  C      -5.287133      0.049219      7.937097
  O      -5.843326      1.378894      7.788731
  C      -6.903217      1.465400      6.956238
  O      -7.356250      0.519150      6.336790
  C      -7.457469      2.871870      6.908776
  N      -6.725039      3.813509      7.486519
  C      -7.191187      5.083152      7.433444
  N      -8.305216      5.505266      6.870307
  C      -9.081446      4.551411      6.281077
  C     -10.287993      4.957237      5.658951
  C     -11.102823      4.024994      5.056322
  C     -10.743265      2.656913      5.057911
  C      -9.572105      2.228879      5.648950
  C      -8.705196      3.164791      6.273579
  H      -2.826421      4.136194      7.866278
  H      -4.096197      3.284288      6.974006
  H      -2.890759      5.840312      5.810563
  H      -4.164964      5.866263      7.073071
  H      -8.481583      3.306121      3.378382
  H      -8.258582      5.669522     -0.533296
  H      -6.512072      7.069446     -1.651419
  H      -4.318374      7.449481     -0.535875
  H      -3.841466      6.447344      1.677214
  H      -2.296805     -1.579132      4.997237
  H      -0.671343     -2.031044      4.431030
  H      -2.859139     -2.015162      2.824638
  H      -1.221936     -1.701581      2.191841
  H      -7.467285      1.530965      1.635714
  H      -5.361221      3.369200     -1.998300
  H      -2.977886      3.817652     -2.603893
  H      -1.146875      3.114189     -1.067609
  H      -1.670111      1.944481      1.054644
  H      -4.888879     -0.313523      5.846914
  H      -4.091392     -1.413543      6.985973
  H      -6.111454     -0.677130      7.983214
  H      -4.773055      0.082585      8.906314
  H      -6.565339      5.839631      7.916468
  H     -10.535747      6.018958      5.676468
  H     -12.029435      4.338950      4.573405
  H     -11.397769      1.929150      4.576003
  H      -9.292043      1.179370      5.629746
  N      -2.464887      1.997670      3.472889
96
Coordinates from ORCA-job orca E -6651.165858760389
  N      -2.203301      3.259550      6.024440
  Mo     -2.260138      1.444678      5.218824
  N      -3.141745      0.451827      6.712047
  C      -2.155388      0.124467      7.743189
  C      -1.131574      1.231643      7.967760
  N      -0.377891      1.593226      6.735874
  C       0.091862      3.003878      6.776131
  C      -0.882716      3.846922      5.929807
  C       0.676063      0.603837      6.387314
  C       0.459087      0.253496      4.917464
  N      -0.947312     -0.015968      4.795132
  H      -0.542619      3.848579      4.880174
  H      -0.884844      4.900031      6.255942
  H       1.111196      3.064903      6.373280
  H       0.122582      3.348236      7.821208
  H       1.070405     -0.607974      4.602214
  H       0.768264      1.113485      4.287719
  H       0.512877     -0.299761      6.989956
  H       1.676547      1.002510      6.616748
  H      -2.652916     -0.045774      8.714304
  H      -1.645913     -0.825950      7.477865
  H      -1.662728      2.131905      8.299788
  H      -0.424733      0.936688      8.763628
  C      -3.195322      3.925540      6.832567
  C      -3.693186      5.250680      6.255839
  O      -4.737347      5.033508      5.280014
  C      -4.410806      5.117495      3.975371
  O      -3.303936      5.385698      3.545444
  C      -5.641197      4.885140      3.121871
  N      -6.593583      4.132841      3.653311
  C      -7.728250      3.964374      2.928101
  N      -8.024220      4.518676      1.768871
  C      -7.048578      5.280003      1.196796
  C      -7.302426      5.874592     -0.063871
  C      -6.331478      6.635587     -0.676204
  C      -5.076064      6.835552     -0.053077
  C      -4.797338      6.274419      1.175054
  C      -5.777095      5.485063      1.832590
  C      -1.445542     -1.284463      4.307266
  C      -1.965935     -1.306277      2.842265
  O      -2.311255     -0.045210      2.262897
  C      -3.182006      0.868084      2.975396
  O      -3.657922      0.337202      4.158410
  C      -4.230368      1.323180      1.961602
  N      -5.500949      1.110497      2.263581
  C      -6.427481      1.563724      1.376826
  N      -6.217130      2.167395      0.225303
  C      -4.908218      2.401813     -0.099262
  C      -4.612649      3.071479     -1.311963
  C      -3.304680      3.360417     -1.639189
  C      -2.248416      2.987957     -0.774966
  C      -2.506128      2.319792      0.404853
  C      -3.841442      2.007459      0.766656
  C      -4.352606     -0.341857      6.798535
  C      -5.293798      0.059895      7.932047
  O      -5.852655      1.388273      7.771612
  C      -6.926547      1.466071      6.957307
  O      -7.400633      0.511043      6.367311
  C      -7.472744      2.876925      6.894962
  N      -6.735063      3.818292      7.465228
  C      -7.192363      5.091052      7.399082
  N      -8.300023      5.516576      6.825905
  C      -9.081910      4.562901      6.243720
  C     -10.282219      4.972532      5.611885
  C     -11.104452      4.040450      5.018996
  C     -10.758520      2.668846      5.040092
  C      -9.593120      2.237061      5.640150
  C      -8.717894      3.172766      6.254297
  H      -2.800819      4.139365      7.850707
  H      -4.066361      3.268789      6.968773
  H      -2.882114      5.831495      5.795779
  H      -4.166231      5.844022      7.049631
  H      -8.483189      3.315032      3.378671
  H      -8.274602      5.695261     -0.523782
  H      -6.525576      7.085587     -1.651299
  H      -4.317049      7.436565     -0.556061
  H      -3.828110      6.416819      1.646920
  H      -2.272129     -1.603102      4.962498
  H      -0.643331     -2.040701      4.395905
  H      -2.819400     -2.006299      2.787695
  H      -1.183089     -1.679250      2.163719
  H      -7.471162      1.431490      1.679424
  H      -5.445603      3.351855     -1.958054
  H      -3.079622      3.884420     -2.569996
  H      -1.219775      3.231061     -1.046267
  H      -1.694473      2.027081      1.069052
  H      -4.882506     -0.294175      5.841593
  H      -4.098838     -1.406853      6.980165
  H      -6.115575     -0.668543      7.982665
  H      -4.782446      0.102569      8.902167
  H      -6.563297      5.846289      7.879984
  H     -10.519897      6.036676      5.614906
  H     -12.026349      4.357278      4.529020
  H     -11.419254      1.941396      4.566305
  H      -9.323818      1.184760      5.636161
  N      -2.424395      2.007502      3.482980
96
Coordinates from ORCA-job orca E -6651.167440696897
  N      -2.188546      3.254864      6.026848
  Mo     -2.253850      1.432558      5.231233
  N      -3.141157      0.460688      6.732592
  C      -2.152187      0.124302      7.759037
  C      -1.123043      1.227456      7.980547
  N      -0.374444      1.582753      6.742771
  C       0.106065      2.990590      6.780047
  C      -0.866611      3.838341      5.936026
  C       0.676607      0.587826      6.398126
  C       0.462849      0.229777      4.930326
  N      -0.947055     -0.027943      4.804757
  H      -0.525393      3.842364      4.886580
  H      -0.865412      4.890751      6.264889
  H       1.123945      3.044671      6.372659
  H       0.143361      3.335157      7.824921
  H       1.063723     -0.644992      4.631823
  H       0.788522      1.076916      4.291290
  H       0.513049     -0.312230      7.005934
  H       1.678610      0.985524      6.622623
  H      -2.648040     -0.046268      8.730875
  H      -1.647010     -0.826440      7.486661
  H      -1.648624      2.130173      8.314728
  H      -0.411775      0.929609      8.771320
  C      -3.175990      3.920735      6.840678
  C      -3.678688      5.242278      6.260672
  O      -4.715106      5.014278      5.280094
  C      -4.384604      5.112446      3.977419
  O      -3.278516      5.396131      3.555365
  C      -5.608722      4.874376      3.116368
  N      -6.563382      4.122309      3.643717
  C      -7.694756      3.951853      2.912731
  N      -7.984604      4.503012      1.750188
  C      -7.005350      5.262435      1.181348
  C      -7.252672      5.853903     -0.082037
  C      -6.277928      6.612795     -0.691608
  C      -5.024652      6.811348     -0.063752
  C      -4.752043      6.252662      1.167117
  C      -5.736715      5.468443      1.823371
  C      -1.445341     -1.283037      4.276158
  C      -1.963260     -1.275740      2.809497
  O      -2.314685     -0.009040      2.250438
  C      -3.186459      0.889213      2.991947
  O      -3.648244      0.333219      4.173173
  C      -4.262762      1.331809      2.001583
  N      -5.521674      1.059259      2.305633
  C      -6.470557      1.484916      1.427680
  N      -6.291244      2.108401      0.281276
  C      -4.995301      2.401743     -0.046992
  C      -4.733208      3.091535     -1.256167
  C      -3.439729      3.440404     -1.583927
  C      -2.365587      3.107671     -0.725267
  C      -2.590392      2.418736      0.449591
  C      -3.909920      2.047581      0.812896
  C      -4.355039     -0.329428      6.816006
  C      -5.290545      0.074637      7.953155
  O      -5.844419      1.403258      7.778540
  C      -6.930757      1.468433      6.978988
  O      -7.419365      0.501249      6.421130
  C      -7.471546      2.879493      6.886027
  N      -6.737882      3.828293      7.448773
  C      -7.188772      5.101897      7.352138
  N      -8.284488      5.521415      6.751456
  C      -9.061822      4.559893      6.175947
  C     -10.248470      4.962584      5.514429
  C     -11.066937      4.022130      4.929060
  C     -10.730183      2.649096      4.986701
  C      -9.577161      2.223790      5.615015
  C      -8.705930      3.168053      6.222252
  H      -2.771663      4.143018      7.853351
  H      -4.044578      3.262863      6.988258
  H      -2.868305      5.827247      5.804389
  H      -4.160167      5.833661      7.051373
  H      -8.451410      3.301927      3.359738
  H      -8.222890      5.674099     -0.546248
  H      -6.467140      7.061032     -1.668640
  H      -4.261977      7.409222     -0.565266
  H      -3.784119      6.393125      1.642546
  H      -2.271549     -1.619477      4.922457
  H      -0.641955     -2.039936      4.346092
  H      -2.812888     -1.980565      2.746397
  H      -1.178954     -1.636814      2.125937
  H      -7.506817      1.301652      1.730454
  H      -5.580066      3.338365     -1.897919
  H      -3.240121      3.981144     -2.511131
  H      -1.349310      3.397706     -0.997556
  H      -1.764652      2.155486      1.108975
  H      -4.887999     -0.266939      5.861221
  H      -4.105784     -1.397352      6.984684
  H      -6.113638     -0.651253      8.013379
  H      -4.774364      0.123902      8.920569
  H      -6.565018      5.862939      7.830963
  H     -10.479426      6.028028      5.489495
  H     -11.978518      4.333461      4.416498
  H     -11.388138      1.915107      4.518852
  H      -9.314534      1.169791      5.639548
  N      -2.431629      2.015515      3.499713
96
Coordinates from ORCA-job orca E -6651.168579140455
  N      -2.170454      3.245771      6.020838
  Mo     -2.235567      1.416349      5.234775
  N      -3.143904      0.467728      6.740672
  C      -2.158712      0.126874      7.768797
  C      -1.125493      1.226669      7.990127
  N      -0.370462      1.571178      6.752133
  C       0.119786      2.976177      6.785511
  C      -0.847179      3.826553      5.938121
  C       0.680225      0.569759      6.422394
  C       0.479360      0.198841      4.956781
  N      -0.932812     -0.049262      4.818945
  H      -0.500542      3.831706      4.890408
  H      -0.846098      4.878383      6.268854
  H       1.138744      3.021624      6.380162
  H       0.157517      3.323847      7.829436
  H       1.072803     -0.688717      4.681491
  H       0.823991      1.030748      4.307880
  H       0.511117     -0.324477      7.037074
  H       1.681611      0.967370      6.649970
  H      -2.657225     -0.038918      8.740436
  H      -1.656301     -0.826082      7.499119
  H      -1.647700      2.133448      8.318143
  H      -0.417573      0.929078      8.783952
  C      -3.157140      3.913450      6.835130
  C      -3.672333      5.228840      6.250530
  O      -4.707457      4.996308      5.270081
  C      -4.384610      5.111345      3.966509
  O      -3.281390      5.402924      3.541806
  C      -5.613456      4.878410      3.111118
  N      -6.571596      4.135782      3.646065
  C      -7.711702      3.978483      2.925921
  N      -8.007421      4.536245      1.768165
  C      -7.024263      5.283151      1.189614
  C      -7.276769      5.876032     -0.071909
  C      -6.297153      6.617940     -0.694384
  C      -5.033834      6.796963     -0.081709
  C      -4.756538      6.238538      1.148277
  C      -5.745884      5.471850      1.818034
  C      -1.425122     -1.293552      4.254150
  C      -1.927932     -1.266513      2.782898
  O      -2.282714      0.004466      2.236590
  C      -3.159147      0.890132      2.990538
  O      -3.617470      0.320728      4.171598
  C      -4.247676      1.320783      2.007871
  N      -5.498891      1.015557      2.309935
  C      -6.457459      1.422559      1.433489
  N      -6.293323      2.053683      0.289434
  C      -5.005279      2.381983     -0.036536
  C      -4.760565      3.087304     -1.240048
  C      -3.476349      3.472839     -1.563158
  C      -2.395290      3.165261     -0.703969
  C      -2.603363      2.464090      0.466695
  C      -3.912724      2.054221      0.824502
  C      -4.361033     -0.316940      6.815699
  C      -5.294086      0.088229      7.954215
  O      -5.847494      1.416067      7.770311
  C      -6.951100      1.472199      6.993574
  O      -7.455882      0.497314      6.463741
  C      -7.484339      2.884142      6.881765
  N      -6.746017      3.834658      7.436015
  C      -7.188567      5.109971      7.324887
  N      -8.279089      5.529731      6.715372
  C      -9.061537      4.566870      6.149122
  C     -10.243588      4.970619      5.480243
  C     -11.068605      4.029417      4.905376
  C     -10.742917      2.654756      4.981320
  C      -9.594175      2.228185      5.616657
  C      -8.715905      3.172974      6.212877
  H      -2.745475      4.149235      7.842199
  H      -4.019499      3.250506      6.995962
  H      -2.866030      5.819007      5.793938
  H      -4.158754      5.816609      7.041139
  H      -8.471089      3.335937      3.379000
  H      -8.254597      5.709615     -0.525176
  H      -6.490336      7.066780     -1.670455
  H      -4.266913      7.380307     -0.593931
  H      -3.781004      6.363765      1.612003
  H      -2.255868     -1.644767      4.885676
  H      -0.620898     -2.050226      4.316718
  H      -2.773049     -1.975538      2.704083
  H      -1.135933     -1.615499      2.101971
  H      -7.489344      1.220672      1.738630
  H      -5.613389      3.316844     -1.880314
  H      -3.289939      4.026137     -2.485766
  H      -1.387130      3.486055     -0.972073
  H      -1.772335      2.222830      1.127623
  H      -4.892644     -0.241295      5.860842
  H      -4.118898     -1.388016      6.973641
  H      -6.116758     -0.637018      8.023746
  H      -4.773395      0.144874      8.919008
  H      -6.561552      5.872127      7.797735
  H     -10.465923      6.037525      5.441267
  H     -11.976629      4.341469      4.386850
  H     -11.406279      1.920019      4.522182
  H      -9.340526      1.172481      5.655998
  N      -2.411193      2.010796      3.506620
96
Coordinates from ORCA-job orca E -6651.169418604692
  N      -2.165616      3.240361      6.025441
  Mo     -2.228258      1.408059      5.243085
  N      -3.146125      0.477278      6.761627
  C      -2.153439      0.133708      7.780548
  C      -1.115091      1.230932      7.990940
  N      -0.365100      1.568616      6.746563
  C       0.129990      2.972857      6.775111
  C      -0.844736      3.825667      5.938314
  C       0.684995      0.564424      6.419140
  C       0.484071      0.183745      4.956997
  N      -0.930514     -0.060740      4.818860
  H      -0.504277      3.838066      4.888677
  H      -0.846012      4.875491      6.275424
  H       1.145485      3.013993      6.361157
  H       0.178349      3.320017      7.818872
  H       1.071117     -0.712783      4.696597
  H       0.837667      1.003239      4.297567
  H       0.518295     -0.325918      7.039932
  H       1.686195      0.964534      6.642864
  H      -2.642326     -0.027905      8.758172
  H      -1.655047     -0.821055      7.509633
  H      -1.631761      2.140798      8.318613
  H      -0.402741      0.934219      8.781025
  C      -3.151385      3.895503      6.849457
  C      -3.674896      5.207990      6.268329
  O      -4.691302      4.959065      5.272569
  C      -4.352474      5.100062      3.974962
  O      -3.248285      5.418952      3.572518
  C      -5.561902      4.853495      3.096063
  N      -6.522258      4.102234      3.615737
  C      -7.649927      3.935332      2.879442
  N      -7.932517      4.489641      1.717086
  C      -6.946620      5.243489      1.152403
  C      -7.185761      5.831770     -0.113754
  C      -6.203027      6.579051     -0.724313
  C      -4.950154      6.768030     -0.094477
  C      -4.686156      6.215636      1.141209
  C      -5.679171      5.443928      1.799702
  C      -1.416736     -1.291058      4.214707
  C      -1.918663     -1.236748      2.744310
  O      -2.295333      0.040355      2.224685
  C      -3.171906      0.898693      3.004511
  O      -3.603042      0.308845      4.189226
  C      -4.292244      1.316321      2.052522
  N      -5.524496      0.946592      2.358040
  C      -6.508270      1.320270      1.494484
  N      -6.383041      1.976450      0.359834
  C      -5.115113      2.376895      0.033871
  C      -4.912642      3.115187     -1.157477
  C      -3.650659      3.567813     -1.480676
  C      -2.550585      3.298588     -0.633122
  C      -2.716807      2.567894      0.525845
  C      -4.002178      2.087752      0.882581
  C      -4.364187     -0.303661      6.838001
  C      -5.294105      0.105134      7.977418
  O      -5.849864      1.430919      7.781666
  C      -6.962528      1.476896      7.017515
  O      -7.473762      0.494972      6.506706
  C      -7.489042      2.888944      6.881617
  N      -6.759094      3.841512      7.444368
  C      -7.193887      5.117426      7.313630
  N      -8.268499      5.536379      6.676594
  C      -9.042192      4.572281      6.100738
  C     -10.207163      4.976490      5.402927
  C     -11.023408      4.035039      4.816235
  C     -10.705104      2.659880      4.908540
  C      -9.572641      2.232768      5.572141
  C      -8.704038      3.177433      6.182439
  H      -2.736246      4.133916      7.854764
  H      -4.006702      3.224752      7.015058
  H      -2.870414      5.811120      5.825670
  H      -4.178365      5.784856      7.056237
  H      -8.409275      3.284048      3.320132
  H      -8.155855      5.657071     -0.580328
  H      -6.385729      7.024174     -1.704108
  H      -4.179746      7.354527     -0.597824
  H      -3.718277      6.348905      1.618133
  H      -2.244490     -1.664941      4.836280
  H      -0.607798     -2.044059      4.257791
  H      -2.754124     -1.955145      2.649702
  H      -1.122852     -1.559682      2.055274
  H      -7.525799      1.051938      1.796302
  H      -5.779507      3.315118     -1.788421
  H      -3.497304      4.146824     -2.393537
  H      -1.561249      3.673697     -0.900788
  H      -1.871208      2.358903      1.179432
  H      -4.897158     -0.220357      5.884121
  H      -4.127967     -1.377215      6.988487
  H      -6.115642     -0.619888      8.058171
  H      -4.768766      0.172950      8.939061
  H      -6.574676      5.880961      7.794512
  H     -10.423312      6.044105      5.351043
  H     -11.917845      4.347360      4.274793
  H     -11.361068      1.924695      4.439571
  H      -9.324928      1.176389      5.625004
  N      -2.421183      2.020810      3.523046
96
Coordinates from ORCA-job orca E -6651.170176670273
  N      -2.153464      3.226414      6.014630
  Mo     -2.216058      1.384566      5.248487
  N      -3.145106      0.482834      6.776595
  C      -2.154426      0.140529      7.797414
  C      -1.111099      1.236021      7.998288
  N      -0.359975      1.557866      6.749391
  C       0.142373      2.960193      6.763587
  C      -0.832765      3.811601      5.926180
  C       0.688910      0.547324      6.436628
  C       0.493973      0.147625      4.979092
  N      -0.922690     -0.091470      4.836175
  H      -0.493499      3.822484      4.876094
  H      -0.834526      4.861613      6.262616
  H       1.155522      2.991795      6.343226
  H       0.199048      3.315137      7.804369
  H       1.075099     -0.758995      4.740869
  H       0.858919      0.951284      4.306635
  H       0.520130     -0.335047      7.068201
  H       1.689919      0.949013      6.657810
  H      -2.642785     -0.011169      8.777095
  H      -1.660117     -0.818599      7.534467
  H      -1.623772      2.151190      8.317077
  H      -0.400022      0.943785      8.791158
  C      -3.137720      3.886032      6.837388
  C      -3.676932      5.188933      6.248982
  O      -4.688233      4.928747      5.251572
  C      -4.355005      5.099146      3.955748
  O      -3.261198      5.457698      3.558317
  C      -5.563952      4.855531      3.075879
  N      -6.515739      4.086234      3.585499
  C      -7.646736      3.926152      2.853637
  N      -7.941466      4.503492      1.705213
  C      -6.964061      5.274670      1.149261
  C      -7.216340      5.887676     -0.102764
  C      -6.240320      6.647785     -0.708274
  C      -4.981617      6.825204     -0.087037
  C      -4.706720      6.253529      1.137441
  C      -5.692499      5.468374      1.791021
  C      -1.400048     -1.315183      4.209062
  C      -1.887312     -1.250157      2.735168
  O      -2.272873      0.028256      2.224467
  C      -3.153383      0.873888      3.009741
  O      -3.583574      0.274426      4.194120
  C      -4.282083      1.278866      2.062100
  N      -5.505360      0.874289      2.359743
  C      -6.496247      1.230085      1.496738
  N      -6.385421      1.904105      0.370988
  C      -5.127193      2.343901      0.055273
  C      -4.942457      3.109508     -1.121348
  C      -3.690911      3.594915     -1.437598
  C      -2.583830      3.332694     -0.597154
  C      -2.733620      2.581298      0.550846
  C      -4.008169      2.068710      0.900781
  C      -4.366819     -0.292362      6.851534
  C      -5.295927      0.125904      7.988057
  O      -5.846050      1.451695      7.776749
  C      -6.966454      1.492855      7.023889
  O      -7.498625      0.504298      6.548358
  C      -7.489567      2.904785      6.875981
  N      -6.762501      3.860853      7.437296
  C      -7.194947      5.136217      7.294996
  N      -8.265435      5.551858      6.648349
  C      -9.035515      4.584459      6.073221
  C     -10.195712      4.984471      5.364889
  C     -11.007521      4.039488      4.777464
  C     -10.688869      2.664922      4.878682
  C      -9.561012      2.241849      5.552666
  C      -8.698249      3.189999      6.165498
  H      -2.715951      4.141537      7.835840
  H      -3.985621      3.209639      7.017400
  H      -2.878473      5.800091      5.806279
  H      -4.188730      5.760587      7.035570
  H      -8.397890      3.258642      3.284590
  H      -8.190250      5.719452     -0.564017
  H      -6.432433      7.110511     -1.678191
  H      -4.215727      7.420739     -0.586910
  H      -3.735360      6.381091      1.609141
  H      -2.232752     -1.697687      4.818254
  H      -0.589479     -2.066366      4.251675
  H      -2.715435     -1.974993      2.626720
  H      -1.082393     -1.558537      2.050208
  H      -7.505993      0.921633      1.787040
  H      -5.815526      3.308668     -1.744052
  H      -3.551907      4.196133     -2.338426
  H      -1.603131      3.734062     -0.858924
  H      -1.883754      2.384059      1.202946
  H      -4.898476     -0.203596      5.896961
  H      -4.138785     -1.367939      6.999628
  H      -6.119347     -0.595970      8.076590
  H      -4.769478      0.203475      8.948427
  H      -6.577819      5.902685      7.774465
  H     -10.411519      6.051850      5.305270
  H     -11.898124      4.348504      4.227683
  H     -11.340773      1.926783      4.408456
  H      -9.312979      1.185612      5.613458
  N      -2.410692      1.997117      3.528944
96
Coordinates from ORCA-job orca E -6651.170828026545
  N      -2.152984      3.215199      6.008695
  Mo     -2.213624      1.364735      5.258011
  N      -3.142078      0.487833      6.800296
  C      -2.146486      0.152325      7.818076
  C      -1.099321      1.248240      8.000674
  N      -0.355491      1.554747      6.742795
  C       0.150127      2.956135      6.738516
  C      -0.834603      3.804096      5.909352
  C       0.692172      0.539998      6.438481
  C       0.494562      0.120512      4.987480
  N      -0.924141     -0.117687      4.848192
  H      -0.504540      3.815479      4.856359
  H      -0.837437      4.853954      6.246038
  H       1.156785      2.980096      6.302455
  H       0.223960      3.318305      7.775718
  H       1.071818     -0.792989      4.766453
  H       0.863208      0.910121      4.300695
  H       0.525953     -0.334279      7.081866
  H       1.693535      0.944768      6.651707
  H      -2.627692      0.011567      8.803115
  H      -1.655695     -0.810731      7.562874
  H      -1.607815      2.168031      8.312524
  H      -0.384033      0.963021      8.792193
  C      -3.135118      3.878347      6.830850
  C      -3.682433      5.173585      6.234626
  O      -4.680797      4.903024      5.226967
  C      -4.344657      5.099837      3.935364
  O      -3.250295      5.467557      3.547256
  C      -5.547794      4.858897      3.046930
  N      -6.498517      4.080481      3.545039
  C      -7.630218      3.931257      2.813175
  N      -7.928840      4.529997      1.676523
  C      -6.953021      5.310667      1.131580
  C      -7.210705      5.948219     -0.107297
  C      -6.235992      6.716704     -0.704185
  C      -4.973324      6.878059     -0.086870
  C      -4.694076      6.284909      1.126383
  C      -5.678443      5.491049      1.771637
  C      -1.393990     -1.337176      4.205904
  C      -1.876325     -1.266166      2.731791
  O      -2.280428      0.011008      2.231226
  C      -3.159833      0.844366      3.024365
  O      -3.578569      0.238679      4.212894
  C      -4.303210      1.235590      2.087991
  N      -5.514073      0.791906      2.380816
  C      -6.515891      1.132235      1.524474
  N      -6.428499      1.837339      0.415662
  C      -5.184545      2.322371      0.109102
  C      -5.027019      3.128174     -1.044230
  C      -3.790086      3.653306     -1.353839
  C      -2.670071      3.390306     -0.531059
  C      -2.794088      2.604798      0.596903
  C      -4.054228      2.054275      0.941788
  C      -4.363168     -0.286967      6.883085
  C      -5.286157      0.138114      8.022143
  O      -5.842731      1.459293      7.798228
  C      -6.975404      1.488954      7.064011
  O      -7.514676      0.493660      6.610917
  C      -7.485403      2.901778      6.880955
  N      -6.769813      3.861990      7.450281
  C      -7.193143      5.136948      7.282016
  N      -8.244846      5.549188      6.602692
  C      -9.002352      4.578026      6.017417
  C     -10.142029      4.973854      5.274098
  C     -10.940699      4.025149      4.674891
  C     -10.628623      2.650792      4.798148
  C      -9.520728      2.231567      5.506662
  C      -8.672536      3.183499      6.133793
  H      -2.708833      4.146689      7.824124
  H      -3.978243      3.198892      7.021392
  H      -2.885640      5.791949      5.799186
  H      -4.207427      5.740146      7.016408
  H      -8.379614      3.255384      3.233787
  H      -8.187921      5.791653     -0.565729
  H      -6.432242      7.198312     -1.664025
  H      -4.207860      7.479846     -0.579941
  H      -3.720845      6.403564      1.596615
  H      -2.227352     -1.727146      4.809244
  H      -0.580468     -2.085202      4.245840
  H      -2.693844     -2.001414      2.614160
  H      -1.064902     -1.555538      2.046452
  H      -7.514441      0.783854      1.807259
  H      -5.909739      3.329743     -1.652280
  H      -3.672880      4.286232     -2.235785
  H      -1.700891      3.821560     -0.788111
  H      -1.935835      2.412433      1.239599
  H      -4.899334     -0.199987      5.930437
  H      -4.136723     -1.362667      7.031761
  H      -6.105442     -0.586267      8.125731
  H      -4.752246      0.231012      8.977050
  H      -6.585189      5.906819      7.767960
  H     -10.352717      6.041183      5.197625
  H     -11.815358      4.330866      4.098343
  H     -11.269257      1.909559      4.317429
  H      -9.277518      1.175327      5.585311
  N      -2.425456      1.974149      3.540034
96
Coordinates from ORCA-job orca E -6651.171471119515
  N      -2.151508      3.202937      6.004621
  Mo     -2.209170      1.345123      5.268658
  N      -3.135691      0.490582      6.822955
  C      -2.136152      0.165718      7.839922
  C      -1.084538      1.261103      8.001790
  N      -0.348071      1.550672      6.734961
  C       0.160433      2.950932      6.710307
  C      -0.835549      3.795757      5.891392
  C       0.697789      0.531333      6.439053
  C       0.496792      0.094111      4.994685
  N      -0.923323     -0.144765      4.859273
  H      -0.516777      3.808020      4.835018
  H      -0.838483      4.845358      6.228524
  H       1.159011      2.966481      6.255776
  H       0.254544      3.320275      7.743308
  H       1.072404     -0.823513      4.786777
  H       0.866434      0.872714      4.296070
  H       0.532555     -0.334884      7.093460
  H       1.699764      0.937906      6.645212
  H      -2.610886      0.039078      8.830103
  H      -1.649315     -0.802240      7.595755
  H      -1.588078      2.186148      8.305743
  H      -0.365089      0.983356      8.792018
  C      -3.131686      3.870246      6.824783
  C      -3.681988      5.157483      6.217044
  O      -4.661827      4.871379      5.195509
  C      -4.316503      5.087324      3.909467
  O      -3.222898      5.471683      3.534864
  C      -5.511238      4.850824      3.008953
  N      -6.454157      4.049561      3.484975
  C      -7.582758      3.906836      2.748250
  N      -7.888857      4.536040      1.629844
  C      -6.921040      5.340909      1.106954
  C      -7.186769      6.012008     -0.112671
  C      -6.219200      6.803786     -0.690338
  C      -4.955837      6.955525     -0.072054
  C      -4.669520      6.331242      1.123907
  C      -5.646704      5.513532      1.749959
  C      -1.386657     -1.361046      4.206377
  C      -1.864326     -1.284794      2.731951
  O      -2.292555     -0.010723      2.242496
  C      -3.170937      0.809378      3.043394
  O      -3.571509      0.199488      4.238242
  C      -4.331368      1.184343      2.119660
  N      -5.526095      0.694419      2.406019
  C      -6.540698      1.017892      1.558689
  N      -6.483422      1.761098      0.472639
  C      -5.258083      2.296771      0.176260
  C      -5.134364      3.147539     -0.948784
  C      -3.915514      3.716729     -1.251318
  C      -2.779252      3.452831     -0.451365
  C      -2.870808      2.627708      0.650871
  C      -4.113379      2.035386      0.991480
  C      -4.357468     -0.281129      6.916832
  C      -5.278050      0.163146      8.050436
  O      -5.834673      1.479909      7.800595
  C      -6.973525      1.496361      7.076255
  O      -7.528430      0.491708      6.664626
  C      -7.477742      2.907562      6.862418
  N      -6.774985      3.874122      7.437072
  C      -7.197837      5.146532      7.251153
  N      -8.239385      5.551264      6.551450
  C      -8.982711      4.574073      5.958302
  C     -10.111621      4.961597      5.194247
  C     -10.896144      4.006905      4.586260
  C     -10.579078      2.634506      4.719263
  C      -9.481531      2.223140      5.448127
  C      -8.649787      3.181247      6.088239
  H      -2.703686      4.149892      7.814274
  H      -3.972014      3.189640      7.023322
  H      -2.884813      5.781423      5.790630
  H      -4.223491      5.721607      6.989397
  H      -8.324406      3.211204      3.149440
  H      -8.164531      5.862168     -0.572121
  H      -6.421751      7.311855     -1.635012
  H      -4.195432      7.575707     -0.549872
  H      -3.696460      6.444693      1.595770
  H      -2.221078     -1.756474      4.804727
  H      -0.570822     -2.106501      4.244972
  H      -2.667776     -2.033534      2.603503
  H      -1.045318     -1.550780      2.046345
  H      -7.524219      0.622332      1.831433
  H      -6.028458      3.351502     -1.538735
  H      -3.825492      4.384947     -2.109910
  H      -1.824125      3.916626     -0.703913
  H      -2.001501      2.437533      1.279192
  H      -4.894473     -0.205226      5.963493
  H      -4.134148     -1.355557      7.078117
  H      -6.096604     -0.559444      8.169728
  H      -4.741525      0.275843      9.001669
  H      -6.599932      5.921615      7.741253
  H     -10.325280      6.027619      5.109236
  H     -11.762293      4.306192      3.993884
  H     -11.207142      1.888465      4.229658
  H      -9.235335      1.168536      5.535793
  N      -2.441510      1.943450      3.550564
96
Coordinates from ORCA-job orca E -6651.172107546697
  N      -2.154033      3.192633      6.005633
  Mo     -2.211444      1.329043      5.279693
  N      -3.129637      0.491789      6.843757
  C      -2.126264      0.178426      7.860607
  C      -1.069679      1.272013      8.001256
  N      -0.342830      1.546495      6.725158
  C       0.168023      2.944907      6.681008
  C      -0.840528      3.788577      5.876494
  C       0.700460      0.523443      6.433395
  C       0.493170      0.074101      4.994619
  N      -0.927743     -0.166815      4.865406
  H      -0.535358      3.804133      4.816246
  H      -0.841246      4.837124      6.216366
  H       1.156245      2.952688      6.204265
  H       0.286361      3.319162      7.709661
  H       1.069183     -0.844338      4.791897
  H       0.859773      0.847299      4.288415
  H       0.536313     -0.336716      7.095915
  H       1.703716      0.930293      6.632223
  H      -2.595405      0.065626      8.855010
  H      -1.644169     -0.794329      7.626406
  H      -1.567491      2.201889      8.299589
  H      -0.344719      1.000024      8.788200
  C      -3.129011      3.867562      6.825365
  C      -3.676295      5.152180      6.210736
  O      -4.641714      4.861028      5.176952
  C      -4.290569      5.096875      3.896813
  O      -3.198392      5.495616      3.532464
  C      -5.478037      4.859979      2.987395
  N      -6.402136      4.022232      3.436282
  C      -7.523580      3.873380      2.691242
  N      -7.843823      4.531207      1.593339
  C      -6.894592      5.373891      1.098033
  C      -7.173587      6.074615     -0.101975
  C      -6.221378      6.900038     -0.657070
  C      -4.961138      7.057632     -0.034048
  C      -4.663815      6.407427      1.145336
  C      -5.625099      5.554636      1.747771
  C      -1.386240     -1.383892      4.212470
  C      -1.861635     -1.307847      2.738490
  O      -2.315942     -0.039838      2.257436
  C      -3.191407      0.771808      3.064272
  O      -3.574161      0.162626      4.264551
  C      -4.364484      1.131999      2.149257
  N      -5.544542      0.604095      2.430194
  C      -6.570024      0.916462      1.593143
  N      -6.540787      1.694227      0.529976
  C      -5.331725      2.267391      0.239412
  C      -5.236892      3.154788     -0.860657
  C      -4.031354      3.750737     -1.163456
  C      -2.879004      3.478701     -0.389708
  C      -2.942807      2.622990      0.690244
  C      -4.172767      2.005635      1.034467
  C      -4.351516     -0.277311      6.952754
  C      -5.268165      0.188698      8.080846
  O      -5.826048      1.499457      7.803926
  C      -6.972413      1.502785      7.092094
  O      -7.539671      0.491113      6.715939
  C      -7.465636      2.912194      6.841078
  N      -6.777284      3.885302      7.421839
  C      -7.197127      5.154874      7.213494
  N      -8.224086      5.551366      6.487906
  C      -8.950567      4.567742      5.884939
  C     -10.062871      4.945992      5.092467
  C     -10.829359      3.984602      4.472784
  C     -10.509083      2.614408      4.619985
  C      -9.427680      2.211835      5.376959
  C      -8.616752      3.176983      6.033067
  H      -2.697342      4.152288      7.811756
  H      -3.970656      3.190371      7.029708
  H      -2.876246      5.778328      5.793278
  H      -4.229836      5.715071      6.975342
  H      -8.247049      3.145595      3.066539
  H      -8.148330      5.918963     -0.565533
  H      -6.433582      7.431019     -1.586635
  H      -4.212342      7.704671     -0.493895
  H      -3.693101      6.525856      1.620837
  H      -2.221148     -1.780766      4.809218
  H      -0.568562     -2.127104      4.252013
  H      -2.649044     -2.072099      2.602140
  H      -1.035477     -1.551049      2.053111
  H      -7.538072      0.477481      1.853721
  H      -6.141418      3.368744     -1.429757
  H      -3.964976      4.447151     -2.001030
  H      -1.933953      3.961391     -0.643634
  H      -2.061933      2.426816      1.299833
  H      -4.890390     -0.217858      5.999379
  H      -4.128669     -1.348766      7.132218
  H      -6.085072     -0.532367      8.217996
  H      -4.728033      0.322577      9.027096
  H      -6.611182      5.935437      7.708743
  H     -10.278005      6.010461      4.995205
  H     -11.682536      4.276692      3.858802
  H     -11.121312      1.863201      4.118825
  H      -9.179894      1.159000      5.477179
  N      -2.468774      1.917078      3.561070
96
Coordinates from ORCA-job orca E -6651.172687372969
  N      -2.161160      3.191645      6.015622
  Mo     -2.220040      1.327704      5.286587
  N      -3.128662      0.493361      6.851994
  C      -2.123336      0.186557      7.869447
  C      -1.062567      1.277747      7.998652
  N      -0.344015      1.544791      6.716552
  C       0.170432      2.941021      6.661694
  C      -0.849218      3.789604      5.875565
  C       0.696205      0.519112      6.424403
  C       0.484850      0.071246      4.986667
  N      -0.936416     -0.169869      4.860210
  H      -0.555916      3.815174      4.812240
  H      -0.846098      4.834983      6.224573
  H       1.148023      2.943622      6.163526
  H       0.312976      3.314021      7.687703
  H       1.061769     -0.845558      4.779711
  H       0.849245      0.846675      4.281623
  H       0.529957     -0.340087      7.087585
  H       1.701051      0.922926      6.621390
  H      -2.590401      0.081598      8.865456
  H      -1.645344     -0.789158      7.639590
  H      -1.554922      2.210310      8.297328
  H      -0.332738      1.005786      8.780909
  C      -3.128313      3.875265      6.837733
  C      -3.664591      5.161584      6.217577
  O      -4.619414      4.868942      5.174678
  C      -4.258592      5.097282      3.897089
  O      -3.161249      5.485094      3.536066
  C      -5.444242      4.867446      2.984537
  N      -6.362029      4.015484      3.419258
  C      -7.481196      3.871460      2.670668
  N      -7.806553      4.547137      1.585328
  C      -6.862614      5.402730      1.104050
  C      -7.144882      6.119337     -0.085755
  C      -6.194700      6.952764     -0.631313
  C      -4.934638      7.105230     -0.006571
  C      -4.635946      6.442820      1.165583
  C      -5.594339      5.579644      1.756291
  C      -1.391476     -1.385979      4.205210
  C      -1.859905     -1.304154      2.730529
  O      -2.339906     -0.041894      2.261717
  C      -3.215556      0.759247      3.078090
  O      -3.582168      0.146714      4.279631
  C      -4.396591      1.107687      2.167795
  N      -5.565277      0.551204      2.442464
  C      -6.595370      0.848210      1.606577
  N      -6.583217      1.641023      0.553707
  C      -5.386433      2.240313      0.267684
  C      -5.306551      3.139409     -0.825208
  C      -4.109584      3.751654     -1.128665
  C      -2.950368      3.486490     -0.363067
  C      -2.999560      2.622894      0.710601
  C      -4.221491      1.990382      1.058047
  C      -4.350222     -0.274194      6.974520
  C      -5.260138      0.208986      8.100932
  O      -5.817960      1.514854      7.804353
  C      -6.976608      1.507629      7.113064
  O      -7.559908      0.491250      6.776086
  C      -7.464449      2.913564      6.835640
  N      -6.785971      3.893991      7.415400
  C      -7.206247      5.159962      7.187831
  N      -8.225677      5.545829      6.446268
  C      -8.939707      4.554302      5.841444
  C     -10.041116      4.920492      5.028618
  C     -10.791819      3.950349      4.403665
  C     -10.465271      2.583212      4.564155
  C      -9.394481      2.192233      5.341541
  C      -8.601951      3.166649      6.005953
  H      -2.691402      4.159001      7.821972
  H      -3.975671      3.206552      7.045896
  H      -2.857619      5.782945      5.806323
  H      -4.225131      5.729654      6.973268
  H      -8.197780      3.129926      3.030070
  H      -8.119545      5.967258     -0.550298
  H      -6.408242      7.495119     -1.553721
  H      -4.187670      7.759658     -0.458484
  H      -3.664975      6.556664      1.641805
  H      -2.228719     -1.784688      4.797221
  H      -0.573639     -2.128877      4.244717
  H      -2.628622     -2.084977      2.580428
  H      -1.024097     -1.521066      2.047938
  H      -7.551374      0.377663      1.855631
  H      -6.213498      3.349468     -1.390961
  H      -4.056084      4.455692     -1.960310
  H      -2.011456      3.979360     -0.619190
  H      -2.113189      2.428934      1.312341
  H      -4.892783     -0.228794      6.022634
  H      -4.125168     -1.342394      7.169003
  H      -6.076352     -0.509290      8.254904
  H      -4.713631      0.357503      9.041171
  H      -6.628083      5.947100      7.681241
  H     -10.259768      5.982852      4.919099
  H     -11.636318      4.233074      3.773876
  H     -11.063515      1.825442      4.056438
  H      -9.142297      1.141630      5.452988
  N      -2.498203      1.910722      3.568718
96
Coordinates from ORCA-job orca E -6651.173242768493
  N      -2.161874      3.189823      6.023740
  Mo     -2.226431      1.326057      5.291231
  N      -3.128504      0.495646      6.859580
  C      -2.121072      0.193032      7.877361
  C      -1.055308      1.280462      7.997023
  N      -0.343778      1.538739      6.709157
  C       0.177487      2.931992      6.645349
  C      -0.850367      3.787568      5.876107
  C       0.692066      0.508496      6.417533
  C       0.478436      0.065074      4.979329
  N      -0.943981     -0.171956      4.853967
  H      -0.566329      3.823916      4.810471
  H      -0.842178      4.829553      6.234977
  H       1.145668      2.928705      6.129020
  H       0.341949      3.303382      7.668841
  H       1.052692     -0.852753      4.769261
  H       0.845452      0.841354      4.276305
  H       0.521354     -0.350508      7.079888
  H       1.698983      0.907525      6.614828
  H      -2.587015      0.095943      8.874607
  H      -1.647630     -0.785632      7.650859
  H      -1.541087      2.216292      8.296062
  H      -0.320919      1.007251      8.774642
  C      -3.121941      3.878796      6.850566
  C      -3.651465      5.169468      6.232784
  O      -4.602028      4.879844      5.185459
  C      -4.234108      5.105305      3.910097
  O      -3.135332      5.493689      3.554434
  C      -5.414414      4.872237      2.991735
  N      -6.324506      4.005534      3.414236
  C      -7.440770      3.860454      2.660756
  N      -7.769653      4.546205      1.582677
  C      -6.832217      5.415621      1.113567
  C      -7.117316      6.142837     -0.069217
  C      -6.171993      6.989020     -0.603344
  C      -4.915092      7.145721      0.027250
  C      -4.614832      6.474723      1.194055
  C      -5.567842      5.596990      1.771767
  C      -1.399483     -1.384517      4.192328
  C      -1.858406     -1.294531      2.716408
  O      -2.360270     -0.037428      2.258877
  C      -3.235820      0.753956      3.089226
  O      -3.586872      0.137415      4.291265
  C      -4.425031      1.089957      2.184710
  N      -5.581286      0.505941      2.455106
  C      -6.616742      0.783210      1.618925
  N      -6.620969      1.581759      0.570091
  C      -5.437910      2.209589      0.288437
  C      -5.374358      3.113767     -0.801726
  C      -4.189250      3.750141     -1.102759
  C      -3.026170      3.507735     -0.335587
  C      -3.059727      2.641405      0.736332
  C      -4.268918      1.982674      1.080170
  C      -4.351292     -0.268479      6.994525
  C      -5.255407      0.232028      8.117969
  O      -5.809367      1.534347      7.800692
  C      -6.981665      1.519371      7.132441
  O      -7.580117      0.500290      6.832144
  C      -7.462879      2.921214      6.826428
  N      -6.792323      3.909794      7.401769
  C      -7.210708      5.172443      7.151027
  N      -8.221449      5.546597      6.391939
  C      -8.925725      4.546194      5.789947
  C     -10.015455      4.899598      4.956066
  C     -10.753034      3.919801      4.330320
  C     -10.424466      2.555612      4.510724
  C      -9.365638      2.176842      5.310216
  C      -8.587774      3.161488      5.976709
  H      -2.678430      4.158491      7.833097
  H      -3.973443      3.216430      7.061957
  H      -2.840693      5.789061      5.825999
  H      -4.214478      5.738750      6.985797
  H      -8.150288      3.105907      3.006848
  H      -8.089473      5.987633     -0.538235
  H      -6.386582      7.538803     -1.521258
  H      -4.172280      7.811037     -0.415837
  H      -3.646064      6.591270      1.674448
  H      -2.240181     -1.784676      4.777928
  H      -0.583481     -2.129659      4.230553
  H      -2.609376     -2.090220      2.551780
  H      -1.012893     -1.488008      2.038356
  H      -7.561003      0.284883      1.860534
  H      -6.282718      3.306450     -1.371569
  H      -4.149302      4.456677     -1.933253
  H      -2.096774      4.019667     -0.589597
  H      -2.170419      2.463317      1.338813
  H      -4.896822     -0.233108      6.043778
  H      -4.125889     -1.334320      7.201175
  H      -6.073103     -0.480873      8.287819
  H      -4.703442      0.392951      9.053062
  H      -6.639266      5.966884      7.640833
  H     -10.234796      5.960063      4.829649
  H     -11.587986      4.192651      3.683452
  H     -11.011345      1.790452      4.000553
  H      -9.112185      1.128176      5.437559
  N      -2.522316      1.910563      3.577624
96
Coordinates from ORCA-job orca E -6651.173713137840
  N      -2.160631      3.196695      6.042390
  Mo     -2.234737      1.339670      5.290068
  N      -3.130660      0.496497      6.851982
  C      -2.124459      0.192030      7.872639
  C      -1.053622      1.274369      7.994526
  N      -0.345673      1.531431      6.704698
  C       0.185300      2.920561      6.642060
  C      -0.847740      3.791394      5.895039
  C       0.684582      0.497282      6.409447
  C       0.472914      0.075612      4.964896
  N      -0.950196     -0.152950      4.835284
  H      -0.569830      3.847863      4.828516
  H      -0.832037      4.826621      6.272817
  H       1.144035      2.913884      6.108154
  H       0.372296      3.282872      7.665178
  H       1.043523     -0.841136      4.740530
  H       0.845503      0.861254      4.275123
  H       0.503448     -0.367914      7.060846
  H       1.693720      0.886752      6.616207
  H      -2.594771      0.096889      8.867810
  H      -1.655355     -0.788182      7.644487
  H      -1.532376      2.211678      8.299774
  H      -0.316641      0.993260      8.767045
  C      -3.111411      3.891294      6.876895
  C      -3.629649      5.192895      6.268920
  O      -4.586272      4.920900      5.222233
  C      -4.210877      5.121449      3.945374
  O      -3.105216      5.486467      3.586743
  C      -5.390000      4.883154      3.027041
  N      -6.303816      4.022925      3.455385
  C      -7.417250      3.874036      2.696902
  N      -7.737633      4.547649      1.608835
  C      -6.795157      5.408830      1.134373
  C      -7.069842      6.121581     -0.059564
  C      -6.118088      6.958433     -0.596672
  C      -4.865660      7.121232      0.041962
  C      -4.575891      6.464802      1.219465
  C      -5.535566      5.595637      1.799254
  C      -1.408752     -1.360137      4.166143
  C      -1.849525     -1.257125      2.687657
  O      -2.374145     -0.006281      2.242565
  C      -3.252150      0.775851      3.090532
  O      -3.592899      0.153100      4.286423
  C      -4.441216      1.101235      2.183151
  N      -5.588527      0.499382      2.451417
  C      -6.624760      0.751918      1.607998
  N      -6.634492      1.536614      0.548868
  C      -5.460721      2.182203      0.267225
  C      -5.401866      3.068484     -0.837774
  C      -4.225073      3.720459     -1.139393
  C      -3.067179      3.517104     -0.353862
  C      -3.095835      2.668416      0.732360
  C      -4.294668      1.989581      1.072908
  C      -4.354544     -0.265814      6.994727
  C      -5.256321      0.248563      8.113729
  O      -5.807868      1.547061      7.779159
  C      -7.000590      1.527871      7.147096
  O      -7.620298      0.509311      6.891378
  C      -7.479539      2.925926      6.825658
  N      -6.805979      3.920141      7.387864
  C      -7.225373      5.180482      7.123629
  N      -8.239556      5.545187      6.365195
  C      -8.945840      4.538162      5.776158
  C     -10.037443      4.881454      4.940789
  C     -10.772906      3.893889      4.324356
  C     -10.440470      2.532199      4.515780
  C      -9.380880      2.163107      5.318886
  C      -8.606093      3.155943      5.976217
  H      -2.659305      4.158526      7.859113
  H      -3.970420      3.238890      7.088510
  H      -2.813119      5.806358      5.864115
  H      -4.186514      5.764944      7.024326
  H      -8.131859      3.125812      3.046601
  H      -8.038685      5.962456     -0.534401
  H      -6.323253      7.496284     -1.523995
  H      -4.118666      7.780088     -0.404114
  H      -3.610125      6.584556      1.705418
  H      -2.256094     -1.759610      4.741745
  H      -0.597614     -2.111011      4.204113
  H      -2.577167     -2.070432      2.500845
  H      -0.989361     -1.422505      2.019881
  H      -7.562281      0.239343      1.849435
  H      -6.305409      3.231487     -1.424947
  H      -4.189840      4.411720     -1.983201
  H      -2.145506      4.044151     -0.605901
  H      -2.210096      2.518081      1.347622
  H      -4.900074     -0.239712      6.043451
  H      -4.126657     -1.328723      7.213235
  H      -6.074943     -0.459902      8.296624
  H      -4.700576      0.418886      9.045140
  H      -6.650805      5.980329      7.601172
  H     -10.258845      5.940304      4.803452
  H     -11.608642      4.158954      3.674953
  H     -11.025006      1.761482      4.010948
  H      -9.125096      1.115878      5.455138
  N      -2.542234      1.935233      3.580770
96
Coordinates from ORCA-job orca E -6651.174141027720
  N      -2.149983      3.190949      6.042964
  Mo     -2.233644      1.331241      5.297734
  N      -3.125023      0.499933      6.871340
  C      -2.114300      0.198987      7.889055
  C      -1.037941      1.277858      7.996956
  N      -0.337771      1.521051      6.699663
  C       0.201500      2.906555      6.623992
  C      -0.836540      3.782514      5.888817
  C       0.686354      0.479938      6.407513
  C       0.470987      0.056423      4.964169
  N      -0.954495     -0.163742      4.837721
  H      -0.566005      3.843956      4.820596
  H      -0.815936      4.815970      6.271454
  H       1.152445      2.891045      6.076393
  H       0.406387      3.271351      7.642934
  H       1.033833     -0.866172      4.743707
  H       0.849396      0.835497      4.270373
  H       0.500736     -0.382547      7.061206
  H       1.697602      0.864802      6.613161
  H      -2.580163      0.114362      8.887466
  H      -1.650272     -0.784971      7.666832
  H      -1.509178      2.219845      8.299124
  H      -0.296413      0.998185      8.765723
  C      -3.100167      3.885369      6.877455
  C      -3.620504      5.187307      6.273060
  O      -4.571898      4.914253      5.221139
  C      -4.188145      5.124791      3.947366
  O      -3.084876      5.508348      3.600957
  C      -5.357089      4.882640      3.016393
  N      -6.263509      4.006920      3.429027
  C      -7.373318      3.857466      2.664423
  N      -7.696808      4.543509      1.584828
  C      -6.762680      5.423543      1.127256
  C      -7.044277      6.157062     -0.052691
  C      -6.103074      7.018754     -0.569284
  C      -4.854060      7.185237      0.075399
  C      -4.557409      6.507345      1.239039
  C      -5.506880      5.613087      1.798881
  C      -1.418573     -1.364455      4.158848
  C      -1.853952     -1.252218      2.680625
  O      -2.397710     -0.005514      2.244718
  C      -3.270722      0.768118      3.109312
  O      -3.594390      0.141505      4.307211
  C      -4.473851      1.081834      2.216727
  N      -5.605956      0.453194      2.487296
  C      -6.652637      0.686295      1.649846
  N      -6.685357      1.475851      0.595168
  C      -5.528909      2.153824      0.315337
  C      -5.497682      3.050394     -0.781381
  C      -4.340171      3.737745     -1.080324
  C      -3.174882      3.559777     -0.299709
  C      -3.176917      2.700310      0.778969
  C      -4.355039      1.984928      1.114956
  C      -4.350855     -0.257561      7.023966
  C      -5.252084      0.273570      8.135039
  O      -5.799424      1.567836      7.777024
  C      -7.000831      1.541624      7.161842
  O      -7.629766      0.521405      6.937743
  C      -7.474220      2.933875      6.807684
  N      -6.814755      3.938411      7.368587
  C      -7.231166      5.193946      7.075550
  N      -8.229577      5.544208      6.289772
  C      -8.920689      4.526322      5.701085
  C      -9.993722      4.854054      4.835775
  C     -10.711816      3.855134      4.216632
  C     -10.379901      2.497320      4.435400
  C      -9.338541      2.143190      5.268939
  C      -8.582489      3.148019      5.930056
  H      -2.647241      4.153000      7.859417
  H      -3.958043      3.231731      7.089678
  H      -2.805932      5.807400      5.874663
  H      -4.182051      5.752403      7.030334
  H      -8.082257      3.097733      3.001599
  H      -8.010225      5.995454     -0.532952
  H      -6.313695      7.573458     -1.485647
  H      -4.115631      7.864241     -0.354902
  H      -3.595203      6.631731      1.730760
  H      -2.268099     -1.763550      4.730977
  H      -0.611052     -2.119742      4.192748
  H      -2.567464     -2.075810      2.483057
  H      -0.988411     -1.398559      2.015010
  H      -7.577198      0.151385      1.893299
  H      -6.407903      3.192787     -1.364230
  H      -4.326705      4.437616     -1.917944
  H      -2.269669      4.116722     -0.547909
  H      -2.286807      2.572262      1.393661
  H      -4.896565     -0.238497      6.072048
  H      -4.126092     -1.319059      7.252083
  H      -6.073079     -0.429143      8.328946
  H      -4.696060      0.457036      9.064104
  H      -6.667921      6.002554      7.552488
  H     -10.214696      5.910224      4.677303
  H     -11.532781      4.108205      3.543714
  H     -10.949963      1.717490      3.927652
  H      -9.083407      1.098640      5.426485
  N      -2.555581      1.924558      3.592270
96
Coordinates from ORCA-job orca E -6651.174490511897
  N      -2.142672      3.189352      6.046963
  Mo     -2.230042      1.330850      5.298691
  N      -3.122473      0.504250      6.875767
  C      -2.112687      0.205176      7.894779
  C      -1.032556      1.280183      7.996677
  N      -0.333571      1.515532      6.697221
  C       0.211488      2.898113      6.616410
  C      -0.829144      3.780623      5.892258
  C       0.686755      0.470367      6.408125
  C       0.473506      0.048991      4.964188
  N      -0.952773     -0.164881      4.833786
  H      -0.562578      3.851418      4.823721
  H      -0.806772      4.810575      6.284040
  H       1.156712      2.877283      6.059293
  H       0.428944      3.261613      7.633157
  H       1.032224     -0.876279      4.744942
  H       0.857279      0.825974      4.271338
  H       0.494908     -0.391765      7.060268
  H       1.698639      0.850940      6.618285
  H      -2.578557      0.127756      8.893806
  H      -1.652253     -0.781694      7.678679
  H      -1.499287      2.225198      8.295892
  H      -0.291013      1.000557      8.765297
  C      -3.091239      3.879710      6.885704
  C      -3.616159      5.183129      6.290364
  O      -4.566712      4.914901      5.236420
  C      -4.180849      5.132790      3.964240
  O      -3.076697      5.517209      3.621117
  C      -5.347493      4.892795      3.030430
  N      -6.250165      4.010397      3.436291
  C      -7.357142      3.859612      2.668546
  N      -7.681757      4.549777      1.592150
  C      -6.753160      5.440210      1.143614
  C      -7.038553      6.183287     -0.029394
  C      -6.103982      7.058646     -0.534776
  C      -4.857372      7.228562      0.113574
  C      -4.556473      6.539417      1.269369
  C      -5.499742      5.631967      1.818530
  C      -1.418012     -1.360072      4.146053
  C      -1.843152     -1.239091      2.667009
  O      -2.404042      0.003258      2.239680
  C      -3.275127      0.770325      3.113309
  O      -3.590872      0.139341      4.309598
  C      -4.483088      1.075990      2.224519
  N      -5.609338      0.438558      2.498070
  C      -6.656143      0.652076      1.655399
  N      -6.693499      1.428639      0.591597
  C      -5.542729      2.115019      0.308239
  C      -5.514396      2.991902     -0.803727
  C      -4.362161      3.685468     -1.108812
  C      -3.199592      3.532998     -0.319325
  C      -3.198568      2.691578      0.773612
  C      -4.370616      1.969462      1.114756
  C      -4.349757     -0.249588      7.031348
  C      -5.251897      0.293402      8.135615
  O      -5.799483      1.583197      7.761952
  C      -7.011127      1.554030      7.167822
  O      -7.650739      0.534727      6.971399
  C      -7.480528      2.943440      6.798312
  N      -6.825854      3.951266      7.358576
  C      -7.242752      5.204638      7.057702
  N      -8.238340      5.549884      6.266467
  C      -8.924802      4.528577      5.678486
  C      -9.995669      4.850989      4.808707
  C     -10.708730      3.848473      4.189735
  C     -10.373319      2.492308      4.412592
  C      -9.334350      2.143294      5.251272
  C      -8.584370      3.151907      5.913354
  H      -2.636243      4.144498      7.867378
  H      -3.947059      3.223200      7.097446
  H      -2.804500      5.810076      5.896973
  H      -4.179714      5.739074      7.052799
  H      -8.061819      3.093264      2.998853
  H      -8.002458      6.019532     -0.512590
  H      -6.318026      7.621957     -1.444837
  H      -4.124450      7.918737     -0.307809
  H      -3.596592      6.667130      1.764461
  H      -2.271860     -1.758544      4.711985
  H      -0.613898     -2.118983      4.180170
  H      -2.541929     -2.071648      2.454945
  H      -0.970372     -1.365021      2.006665
  H      -7.574139      0.107532      1.900295
  H      -6.423002      3.113960     -1.393477
  H      -4.351021      4.370327     -1.958468
  H      -2.299228      4.095371     -0.571841
  H      -2.310734      2.582785      1.395215
  H      -4.893026     -0.236558      6.077778
  H      -4.128458     -1.309755      7.268048
  H      -6.072711     -0.407037      8.337431
  H      -4.696063      0.487935      9.062574
  H      -6.683303      6.015886      7.534056
  H     -10.218991      5.905888      4.646469
  H     -11.527673      4.097472      3.513193
  H     -10.938744      1.709747      3.904305
  H      -9.077649      1.099991      5.412893
  N      -2.559302      1.928519      3.595562
96
Coordinates from ORCA-job orca E -6651.174865285097
  N      -2.142021      3.188221      6.059631
  Mo     -2.233198      1.334321      5.301836
  N      -3.111517      0.501271      6.883761
  C      -2.100475      0.206851      7.902521
  C      -1.018761      1.279622      7.995844
  N      -0.327770      1.512002      6.691699
  C       0.218859      2.892604      6.606416
  C      -0.830131      3.782866      5.904089
  C       0.689509      0.466971      6.396568
  C       0.475085      0.058922      4.949248
  N      -0.951426     -0.151311      4.818018
  H      -0.571991      3.871557      4.834876
  H      -0.807918      4.806397      6.312353
  H       1.153413      2.870136      6.031625
  H       0.456796      3.251887      7.620034
  H       1.031983     -0.864706      4.719548
  H       0.858020      0.842044      4.263211
  H       0.493025     -0.400409      7.040226
  H       1.701899      0.842639      6.613329
  H      -2.565161      0.135595      8.902713
  H      -1.642456     -0.782421      7.692806
  H      -1.481714      2.225985      8.296183
  H      -0.273487      1.000147      8.760853
  C      -3.092484      3.875486      6.897660
  C      -3.614793      5.183783      6.311316
  O      -4.566045      4.930933      5.253511
  C      -4.168483      5.131275      3.981313
  O      -3.057128      5.496363      3.640041
  C      -5.335724      4.909474      3.044388
  N      -6.251631      4.040134      3.446702
  C      -7.350401      3.894488      2.666841
  N      -7.654882      4.577856      1.580637
  C      -6.715114      5.459801      1.139350
  C      -6.980914      6.200077     -0.039855
  C      -6.035907      7.069981     -0.534785
  C      -4.796690      7.235305      0.128841
  C      -4.513299      6.545089      1.288302
  C      -5.468489      5.644451      1.827797
  C      -1.417736     -1.345067      4.129356
  C      -1.835191     -1.217988      2.651085
  O      -2.430752      0.012403      2.233674
  C      -3.294681      0.774727      3.122516
  O      -3.598566      0.138927      4.316562
  C      -4.509937      1.072854      2.240246
  N      -5.630958      0.432526      2.527222
  C      -6.686077      0.635889      1.692099
  N      -6.735049      1.402421      0.621565
  C      -5.588848      2.091968      0.324898
  C      -5.573183      2.957745     -0.795363
  C      -4.429341      3.660871     -1.110967
  C      -3.262846      3.527352     -0.324569
  C      -3.248829      2.693953      0.774837
  C      -4.411175      1.961730      1.125306
  C      -4.338352     -0.251689      7.046605
  C      -5.245896      0.307880      8.137821
  O      -5.794683      1.590322      7.740658
  C      -7.019756      1.557382      7.175066
  O      -7.675216      0.541237      7.018793
  C      -7.487976      2.942958      6.791008
  N      -6.844712      3.956165      7.353661
  C      -7.267150      5.205729      7.044522
  N      -8.260018      5.541864      6.246022
  C      -8.934348      4.514140      5.655139
  C     -10.001528      4.825596      4.777079
  C     -10.699622      3.815770      4.152908
  C     -10.351829      2.463008      4.377599
  C      -9.316779      2.124687      5.225438
  C      -8.584077      3.141047      5.894409
  H      -2.641080      4.134186      7.882624
  H      -3.949243      3.217791      7.101739
  H      -2.802203      5.813995      5.925350
  H      -4.178047      5.731572      7.079818
  H      -8.065646      3.136896      2.994014
  H      -7.939211      6.040429     -0.535058
  H      -6.235870      7.632943     -1.448042
  H      -4.055905      7.922016     -0.283902
  H      -3.558881      6.668688      1.795127
  H      -2.273917     -1.741383      4.693022
  H      -0.616457     -2.107137      4.163710
  H      -2.507118     -2.068391      2.423422
  H      -0.954049     -1.309929      1.995927
  H      -7.599020      0.088872      1.950129
  H      -6.486589      3.065226     -1.380081
  H      -4.428115      4.338256     -1.966377
  H      -2.370317      4.098819     -0.583401
  H      -2.358615      2.599976      1.395291
  H      -4.878116     -0.254459      6.090944
  H      -4.117125     -1.307523      7.300973
  H      -6.066443     -0.390724      8.346538
  H      -4.694170      0.518074      9.063970
  H      -6.716461      6.021820      7.522209
  H     -10.233739      5.877952      4.612008
  H     -11.515356      4.056528      3.469847
  H     -10.904374      1.674937      3.864095
  H      -9.051941      1.083761      5.390011
  N      -2.584889      1.938588      3.605003
96
Coordinates from ORCA-job orca E -6651.175246284777
  N      -2.140583      3.186533      6.064485
  Mo     -2.231908      1.335708      5.302784
  N      -3.098750      0.498436      6.891365
  C      -2.087949      0.208038      7.909637
  C      -1.006632      1.282059      7.996075
  N      -0.322234      1.512349      6.688580
  C       0.224371      2.891934      6.598962
  C      -0.831019      3.787222      5.912516
  C       0.693251      0.467764      6.390175
  C       0.480807      0.067783      4.940276
  N      -0.945999     -0.139774      4.805606
  H      -0.578118      3.892135      4.843603
  H      -0.813310      4.804745      6.335669
  H       1.151372      2.868451      6.012141
  H       0.476001      3.249245      7.609982
  H       1.036271     -0.855473      4.706263
  H       0.864369      0.853729      4.258054
  H       0.492510     -0.403516      7.027424
  H       1.705499      0.839904      6.613696
  H      -2.551317      0.141325      8.911104
  H      -1.630070     -0.783013      7.707159
  H      -1.468641      2.228950      8.296093
  H      -0.258365      1.005163      8.759172
  C      -3.098035      3.863838      6.901825
  C      -3.620403      5.179050      6.331401
  O      -4.568223      4.944912      5.266530
  C      -4.157935      5.146385      3.998097
  O      -3.037941      5.492879      3.666359
  C      -5.318227      4.937581      3.050543
  N      -6.250031      4.082734      3.446641
  C      -7.338158      3.941610      2.651749
  N      -7.617625      4.616517      1.553679
  C      -6.664271      5.488632      1.122025
  C      -6.905510      6.224014     -0.065296
  C      -5.947940      7.087086     -0.548091
  C      -4.719067      7.249128      0.135331
  C      -4.458339      6.560562      1.301054
  C      -5.427010      5.667325      1.828533
  C      -1.411181     -1.330375      4.110493
  C      -1.824081     -1.194460      2.634005
  O      -2.457880      0.022115      2.227840
  C      -3.312349      0.777374      3.131399
  O      -3.601016      0.135197      4.326138
  C      -4.540415      1.071476      2.264230
  N      -5.657901      0.434835      2.572180
  C      -6.724157      0.631414      1.749289
  N      -6.785701      1.383112      0.669047
  C      -5.642424      2.069046      0.351107
  C      -5.641269      2.919639     -0.780418
  C      -4.504435      3.626371     -1.113743
  C      -3.331200      3.509620     -0.334946
  C      -3.302448      2.687486      0.773143
  C      -4.456813      1.952045      1.141107
  C      -4.325431     -0.253957      7.054486
  C      -5.240865      0.314820      8.133883
  O      -5.789563      1.591507      7.718007
  C      -7.025516      1.556699      7.177524
  O      -7.692733      0.544065      7.051637
  C      -7.494485      2.938744      6.783253
  N      -6.862397      3.957612      7.347548
  C      -7.294481      5.202966      7.034357
  N      -8.289530      5.529266      6.234144
  C      -8.952092      4.494652      5.641681
  C     -10.022384      4.793624      4.763079
  C     -10.706390      3.775694      4.136171
  C     -10.339342      2.427128      4.356201
  C      -9.300973      2.101228      5.204837
  C      -8.586015      3.125938      5.879531
  H      -2.654615      4.113565      7.892904
  H      -3.953437      3.200597      7.092656
  H      -2.808335      5.818512      5.959614
  H      -4.187482      5.710439      7.108567
  H      -8.066077      3.194698      2.975458
  H      -7.856160      6.067691     -0.575941
  H      -6.130398      7.647767     -1.466320
  H      -3.968474      7.931276     -0.266870
  H      -3.511433      6.680678      1.822815
  H      -2.268129     -1.729168      4.671046
  H      -0.610687     -2.093445      4.141794
  H      -2.469948     -2.060585      2.391571
  H      -0.937515     -1.250970      1.981910
  H      -7.634499      0.090444      2.028358
  H      -6.562513      3.013341     -1.355066
  H      -4.513515      4.293356     -1.977194
  H      -2.445098      4.085067     -0.606365
  H      -2.407077      2.605942      1.387959
  H      -4.860473     -0.266974      6.096084
  H      -4.105983     -1.307167      7.320651
  H      -6.062016     -0.383115      8.342708
  H      -4.695899      0.536013      9.061632
  H      -6.751604      6.024579      7.511359
  H     -10.268256      5.843030      4.599434
  H     -11.524507      4.007051      3.452837
  H     -10.879331      1.632830      3.839111
  H      -9.022491      1.063240      5.367699
  N      -2.598853      1.938338      3.606732
96
Coordinates from ORCA-job orca E -6651.175694053339
  N      -2.145903      3.184654      6.071238
  Mo     -2.231628      1.338062      5.305201
  N      -3.080817      0.492132      6.903525
  C      -2.069106      0.208114      7.919437
  C      -0.992292      1.287099      7.997910
  N      -0.317365      1.520093      6.686858
  C       0.223437      2.901185      6.594897
  C      -0.841599      3.798536      5.925458
  C       0.699247      0.479966      6.380557
  C       0.489045      0.090297      4.927454
  N      -0.937341     -0.119868      4.789062
  H      -0.594234      3.923498      4.857465
  H      -0.834488      4.808631      6.366100
  H       1.143255      2.881189      5.996749
  H       0.486536      3.256163      7.603909
  H       1.046727     -0.829786      4.686782
  H       0.869536      0.882301      4.250530
  H       0.497580     -0.397492      7.009360
  H       1.710692      0.850729      6.610701
  H      -2.529055      0.143426      8.923103
  H      -1.607761     -0.783171      7.723824
  H      -1.457301      2.232352      8.298889
  H      -0.238744      1.015789      8.758018
  C      -3.117644      3.846564      6.904109
  C      -3.646441      5.165794      6.348362
  O      -4.587393      4.946916      5.274874
  C      -4.160953      5.142037      4.010787
  O      -3.031721      5.468417      3.691181
  C      -5.317474      4.966311      3.052169
  N      -6.281769      4.145556      3.442963
  C      -7.363848      4.031836      2.635843
  N      -7.606611      4.703527      1.527147
  C      -6.622082      5.543926      1.102672
  C      -6.825110      6.276504     -0.093224
  C      -5.836400      7.107554     -0.569513
  C      -4.612809      7.239399      0.129656
  C      -4.388678      6.552554      1.304026
  C      -5.389272      5.691113      1.824429
  C      -1.398074     -1.308685      4.087270
  C      -1.814750     -1.164634      2.615109
  O      -2.500121      0.030576      2.222669
  C      -3.337013      0.780363      3.143030
  O      -3.605087      0.132202      4.341816
  C      -4.583340      1.078266      2.301421
  N      -5.703485      0.465720      2.645869
  C      -6.785642      0.668885      1.845151
  N      -6.858489      1.397839      0.750145
  C      -5.710714      2.057654      0.393762
  C      -5.720613      2.882286     -0.756863
  C      -4.581933      3.568419     -1.125545
  C      -3.397096      3.456474     -0.363558
  C      -3.357070      2.656234      0.760381
  C      -4.512147      1.940634      1.163115
  C      -4.304923     -0.263736      7.065451
  C      -5.230253      0.307472      8.134876
  O      -5.780483      1.579499      7.705639
  C      -7.024332      1.543919      7.185016
  O      -7.699281      0.534475      7.076810
  C      -7.494206      2.923499      6.783938
  N      -6.882506      3.946663      7.362168
  C      -7.326875      5.188076      7.049657
  N      -8.319795      5.505623      6.242895
  C      -8.959544      4.465588      5.634542
  C     -10.026501      4.753122      4.747965
  C     -10.682823      3.728750      4.101852
  C     -10.288737      2.385281      4.307235
  C      -9.253960      2.070857      5.164530
  C      -8.571702      3.101787      5.862560
  H      -2.688240      4.089263      7.903486
  H      -3.968307      3.173029      7.077896
  H      -2.837373      5.818812      5.993488
  H      -4.222423      5.676625      7.132749
  H      -8.118759      3.311292      2.957108
  H      -7.772511      6.143667     -0.616555
  H      -5.990587      7.666158     -1.494238
  H      -3.837457      7.897258     -0.266023
  H      -3.445481      6.648719      1.837467
  H      -2.251008     -1.716650      4.647365
  H      -0.593741     -2.068002      4.110523
  H      -2.429076     -2.049504      2.359711
  H      -0.926725     -1.177644      1.962475
  H      -7.699041      0.152404      2.158330
  H      -6.654095      2.972928     -1.312084
  H      -4.597575      4.216540     -2.003264
  H      -2.510155      4.017401     -0.661525
  H      -2.451886      2.576432      1.360974
  H      -4.835740     -0.287615      6.104874
  H      -4.084412     -1.314254      7.341961
  H      -6.051312     -0.392204      8.338653
  H      -4.693873      0.536083      9.066003
  H      -6.798878      6.014487      7.535197
  H     -10.291377      5.799267      4.592778
  H     -11.498271      3.951645      3.412417
  H     -10.804492      1.586417      3.772643
  H      -8.955018      1.036748      5.317244
  N      -2.620340      1.939554      3.612485
96
Coordinates from ORCA-job orca E -6651.176229995038
  N      -2.157143      3.181716      6.074971
  Mo     -2.232166      1.337369      5.307737
  N      -3.060797      0.485455      6.917535
  C      -2.048564      0.208115      7.930618
  C      -0.979565      1.295647      8.001611
  N      -0.316123      1.535653      6.686813
  C       0.214662      2.920327      6.594580
  C      -0.861367      3.815642      5.939057
  C       0.705405      0.503706      6.370344
  C       0.498894      0.122319      4.914446
  N      -0.926428     -0.097457      4.771563
  H      -0.618100      3.961745      4.872807
  H      -0.870200      4.817640      6.397293
  H       1.128991      2.907762      5.987847
  H       0.484674      3.272972      7.602732
  H       1.063200     -0.792566      4.669549
  H       0.873786      0.921444      4.242318
  H       0.508070     -0.380305      6.991796
  H       1.715627      0.876777      6.603422
  H      -2.504108      0.141499      8.936606
  H      -1.580337     -0.781384      7.738781
  H      -1.451690      2.236957      8.304940
  H      -0.218677      1.032276      8.757476
  C      -3.145952      3.825748      6.902800
  C      -3.680700      5.148870      6.359900
  O      -4.604767      4.943642      5.270972
  C      -4.157635      5.142021      4.015677
  O      -3.017842      5.449426      3.716361
  C      -5.303871      4.997183      3.039531
  N      -6.304730      4.216187      3.422211
  C      -7.381856      4.140322      2.604324
  N      -7.584966      4.814283      1.488651
  C      -6.562058      5.610774      1.070380
  C      -6.720398      6.338809     -0.134771
  C      -5.691825      7.121041     -0.609445
  C      -4.471959      7.209013      0.102948
  C      -4.291940      6.529221      1.289066
  C      -5.332643      5.715200      1.806273
  C      -1.374855     -1.284832      4.057668
  C      -1.803505     -1.131873      2.591904
  O      -2.548818      0.034939      2.217079
  C      -3.360458      0.778752      3.154231
  O      -3.606067      0.123245      4.359257
  C      -4.629542      1.089331      2.350527
  N      -5.751562      0.509003      2.740900
  C      -6.853681      0.726911      1.972373
  N      -6.943519      1.433997      0.864318
  C      -5.792275      2.057624      0.457711
  C      -5.818106      2.855344     -0.712520
  C      -4.675502      3.505809     -1.129812
  C      -3.472428      3.387244     -0.396891
  C      -3.416802      2.612064      0.743509
  C      -4.574983      1.930416      1.195181
  C      -4.281403     -0.276796      7.073341
  C      -5.219776      0.289893      8.134035
  O      -5.772853      1.557591      7.693565
  C      -7.018558      1.518804      7.179184
  O      -7.695023      0.510022      7.074644
  C      -7.494999      2.897209      6.782040
  N      -6.908944      3.921667      7.384222
  C      -7.375462      5.159382      7.088756
  N      -8.373876      5.470271      6.285870
  C      -8.984156      4.428586      5.650104
  C     -10.056224      4.707092      4.766487
  C     -10.677141      3.680736      4.088972
  C     -10.238274      2.345357      4.254131
  C      -9.199414      2.040055      5.109652
  C      -8.559915      3.071244      5.846207
  H      -2.732356      4.060994      7.911141
  H      -3.991710      3.142156      7.057754
  H      -2.872724      5.816222      6.029143
  H      -4.273794      5.637869      7.145498
  H      -8.168526      3.453260      2.922578
  H      -7.666339      6.239545     -0.668552
  H      -5.812146      7.674310     -1.542614
  H      -3.664315      7.829001     -0.289744
  H      -3.351415      6.591332      1.832251
  H      -2.218384     -1.713646      4.616717
  H      -0.559017     -2.031851      4.066111
  H      -2.383947     -2.036055      2.325879
  H      -0.918739     -1.097166      1.935643
  H      -7.769668      0.242268      2.326783
  H      -6.767612      2.951979     -1.239463
  H      -4.700518      4.132839     -2.022784
  H      -2.582110      3.920933     -0.733205
  H      -2.495880      2.523674      1.318396
  H      -4.807072     -0.308205      6.110372
  H      -4.058245     -1.325521      7.356389
  H      -6.039376     -0.414339      8.328083
  H      -4.694969      0.524094      9.070416
  H      -6.864902      5.988680      7.588511
  H     -10.352176      5.748693      4.637366
  H     -11.496475      3.897135      3.401676
  H     -10.722240      1.546396      3.690365
  H      -8.866225      1.012324      5.232777
  N      -2.645332      1.942809      3.619699
96
Coordinates from ORCA-job orca E -6651.176831614345
  N      -2.168384      3.175827      6.078976
  Mo     -2.228522      1.334002      5.306020
  N      -3.049186      0.473960      6.917575
  C      -2.040574      0.203904      7.934439
  C      -0.979245      1.299211      8.006096
  N      -0.319047      1.545154      6.691623
  C       0.204500      2.932696      6.601695
  C      -0.879841      3.827661      5.956962
  C       0.708487      0.519511      6.372611
  C       0.513632      0.150844      4.912297
  N      -0.909095     -0.080163      4.756398
  H      -0.636046      3.996244      4.894149
  H      -0.901499      4.820912      6.433148
  H       1.115322      2.927228      5.989382
  H       0.479665      3.280870      7.610173
  H       1.088199     -0.756111      4.661446
  H       0.886823      0.960810      4.251749
  H       0.509652     -0.370160      6.985612
  H       1.716888      0.893188      6.614132
  H      -2.498060      0.135651      8.939503
  H      -1.564908     -0.783178      7.745837
  H      -1.458872      2.236658      8.310465
  H      -0.214786      1.041912      8.760697
  C      -3.172329      3.807260      6.900353
  C      -3.710759      5.133781      6.366881
  O      -4.620905      4.940137      5.265627
  C      -4.156925      5.144162      4.019227
  O      -3.011861      5.450414      3.739490
  C      -5.292399      5.017958      3.027288
  N      -6.317829      4.263292      3.399762
  C      -7.390770      4.219381      2.573106
  N      -7.565236      4.901796      1.456665
  C      -6.512549      5.661928      1.043933
  C      -6.635012      6.386607     -0.167605
  C      -5.573819      7.124778     -0.641647
  C      -4.356854      7.173471      0.080110
  C      -4.212751      6.501418      1.275611
  C      -5.286745      5.730381      1.790812
  C      -1.342336     -1.262364      4.024792
  C      -1.771459     -1.094915      2.562053
  O      -2.578634      0.036641      2.205100
  C      -3.370326      0.771355      3.156774
  O      -3.592189      0.110565      4.367248
  C      -4.657129      1.089849      2.383846
  N      -5.777157      0.534035      2.813674
  C      -6.897253      0.763650      2.075737
  N      -7.005736      1.455183      0.959653
  C      -5.857109      2.051366      0.509137
  C      -5.901598      2.829476     -0.674739
  C      -4.759851      3.451674     -1.134126
  C      -3.539856      3.328893     -0.428967
  C      -3.465757      2.573998      0.723344
  C      -4.622006      1.915967      1.216226
  C      -4.269208     -0.290126      7.070046
  C      -5.213569      0.277592      8.125357
  O      -5.763885      1.544630      7.677020
  C      -7.013612      1.507810      7.173336
  O      -7.694135      0.501324      7.073787
  C      -7.493521      2.885914      6.778372
  N      -6.922737      3.910571      7.395712
  C      -7.408805      5.145570      7.117004
  N      -8.419401      5.450515      6.327136
  C      -9.010424      4.409022      5.672548
  C     -10.094537      4.680428      4.801158
  C     -10.690140      3.654410      4.100379
  C     -10.211943      2.327972      4.226587
  C      -9.164274      2.029258      5.073577
  C      -8.554524      3.058012      5.838195
  H      -2.771773      4.033712      7.916214
  H      -4.015969      3.118164      7.039774
  H      -2.902658      5.810539      6.055405
  H      -4.318239      5.608720      7.149942
  H      -8.199620      3.555386      2.884521
  H      -7.579815      6.316839     -0.708535
  H      -5.665798      7.672006     -1.581907
  H      -3.522685      7.758474     -0.311601
  H      -3.275051      6.534163      1.826259
  H      -2.179917     -1.715284      4.574416
  H      -0.514908     -1.996437      4.019807
  H      -2.307047     -2.019799      2.273475
  H      -0.885571     -1.004608      1.912367
  H      -7.812583      0.303804      2.464189
  H      -6.863699      2.931972     -1.178359
  H      -4.797860      4.062304     -2.038248
  H      -2.650213      3.841795     -0.798814
  H      -2.530972      2.480117      1.274295
  H      -4.791483     -0.328533      6.105857
  H      -4.044005     -1.336784      7.361191
  H      -6.034694     -0.425720      8.316206
  H      -4.694203      0.513366      9.064426
  H      -6.908091      5.976769      7.624247
  H     -10.418160      5.716952      4.697693
  H     -11.518575      3.865503      3.421881
  H     -10.673150      1.531590      3.640075
  H      -8.801888      1.008285      5.168385
  N      -2.656053      1.938906      3.619822
96
Coordinates from ORCA-job orca E -6651.177538054006
  N      -2.186337      3.169855      6.083809
  Mo     -2.227191      1.328348      5.303931
  N      -3.045527      0.459077      6.910321
  C      -2.040436      0.195616      7.933718
  C      -0.989108      1.300308      8.012909
  N      -0.329008      1.554410      6.700278
  C       0.187051      2.945193      6.615301
  C      -0.904839      3.838404      5.978451
  C       0.707724      0.536742      6.381929
  C       0.528113      0.183119      4.916629
  N      -0.890397     -0.063480      4.744678
  H      -0.656392      4.028971      4.920388
  H      -0.936978      4.823230      6.471329
  H       1.096008      2.948637      5.999978
  H       0.464901      3.287541      7.625080
  H       1.116558     -0.713281      4.659277
  H       0.900063      1.006141      4.271302
  H       0.508979     -0.358150      6.986925
  H       1.713234      0.913679      6.631466
  H      -2.503053      0.121895      8.935595
  H      -1.555099     -0.786257      7.742744
  H      -1.478314      2.232153      8.319616
  H      -0.221931      1.048028      8.766471
  C      -3.202231      3.794521      6.897360
  C      -3.740285      5.122256      6.366312
  O      -4.639182      4.935324      5.254845
  C      -4.161475      5.146422      4.016299
  O      -3.010586      5.448510      3.754380
  C      -5.286218      5.031450      3.008572
  N      -6.334039      4.304105      3.374225
  C      -7.404189      4.291701      2.541370
  N      -7.553541      4.983121      1.425781
  C      -6.472277      5.702813      1.013455
  C      -6.562977      6.422778     -0.204208
  C      -5.471716      7.114112     -0.681149
  C      -4.256096      7.121760      0.045148
  C      -4.142763      6.458213      1.248709
  C      -5.248519      5.734276      1.766861
  C      -1.302421     -1.236542      3.988401
  C      -1.728702     -1.049718      2.527368
  O      -2.601857      0.037172      2.188669
  C      -3.372476      0.761774      3.155986
  O      -3.573053      0.094159      4.368288
  C      -4.673405      1.087134      2.411745
  N      -5.789030      0.552295      2.878467
  C      -6.925889      0.790167      2.170306
  N      -7.053667      1.467718      1.047990
  C      -5.911484      2.040856      0.556689
  C      -5.976025      2.801678     -0.637871
  C      -4.838964      3.402048     -1.134591
  C      -3.602873      3.276927     -0.457115
  C      -3.508173      2.539569      0.704185
  C      -4.659283      1.899608      1.233988
  C      -4.263492     -0.310331      7.061619
  C      -5.211030      0.254340      8.116258
  O      -5.758615      1.524349      7.670282
  C      -7.007590      1.491904      7.165043
  O      -7.690078      0.487375      7.059755
  C      -7.491108      2.873111      6.784166
  N      -6.933414      3.891769      7.424448
  C      -7.435159      5.126989      7.170533
  N      -8.454272      5.433673      6.392928
  C      -9.028096      4.399823      5.711350
  C     -10.118792      4.674401      4.849103
  C     -10.691811      3.657069      4.117257
  C     -10.184804      2.337847      4.202510
  C      -9.133887      2.035210      5.043907
  C      -8.547980      3.053030      5.841102
  H      -2.810265      4.014009      7.917784
  H      -4.046888      3.104822      7.026857
  H      -2.929392      5.801558      6.067725
  H      -4.358112      5.593896      7.142786
  H      -8.234001      3.651358      2.847389
  H      -7.508231      6.384121     -0.747691
  H      -5.538199      7.653927     -1.628020
  H      -3.397451      7.668254     -0.349883
  H      -3.207599      6.462233      1.804060
  H      -2.132274     -1.721367      4.523268
  H      -0.459143     -1.952005      3.966551
  H      -2.208768     -1.995464      2.209764
  H      -0.841072     -0.897525      1.891195
  H      -7.838752      0.352537      2.588867
  H      -6.947693      2.909473     -1.122696
  H      -4.892979      3.998875     -2.047205
  H      -2.717242      3.774151     -0.857370
  H      -2.560822      2.444089      1.232695
  H      -4.783929     -0.352093      6.097046
  H      -4.031481     -1.354887      7.356065
  H      -6.033309     -0.447974      8.304925
  H      -4.694081      0.486184      9.057628
  H      -6.943097      5.954441      7.692496
  H     -10.464069      5.706640      4.775586
  H     -11.525325      3.870439      3.445405
  H     -10.626971      1.551415      3.588352
  H      -8.750147      1.019616      5.108137
  N      -2.662637      1.936205      3.618981
96
Coordinates from ORCA-job orca E -6651.178348034355
  N      -2.196160      3.164390      6.087476
  Mo     -2.222912      1.321258      5.302343
  N      -3.047456      0.445693      6.898861
  C      -2.046346      0.188221      7.931658
  C      -1.002144      1.298250      8.020441
  N      -0.336718      1.554614      6.710662
  C       0.177480      2.946099      6.628610
  C      -0.917313      3.839801      5.996518
  C       0.706469      0.540850      6.398518
  C       0.542161      0.201409      4.928667
  N      -0.871968     -0.055334      4.739995
  H      -0.661531      4.046566      4.943220
  H      -0.952586      4.818389      6.501957
  H       1.085498      2.953212      6.011864
  H       0.458122      3.284178      7.638976
  H       1.141289     -0.686363      4.665359
  H       0.916275      1.035055      4.298493
  H       0.504055     -0.357072      6.997003
  H       1.708978      0.919318      6.657718
  H      -2.517522      0.112425      8.928724
  H      -1.554172     -0.789408      7.739860
  H      -1.497625      2.226991      8.326161
  H      -0.236219      1.048828      8.776005
  C      -3.219202      3.789696      6.891425
  C      -3.755531      5.116636      6.359774
  O      -4.650976      4.933205      5.243233
  C      -4.165315      5.152189      4.008854
  O      -3.013097      5.461514      3.758448
  C      -5.283562      5.046137      2.991074
  N      -6.344192      4.336649      3.352309
  C      -7.411388      4.342813      2.514648
  N      -7.545011      5.040372      1.400371
  C      -6.446791      5.735010      0.988592
  C      -6.517925      6.452624     -0.232361
  C      -5.409048      7.115732     -0.709316
  C      -4.194805      7.096993      0.019520
  C      -4.099485      6.436233      1.226063
  C      -5.224917      5.742254      1.745590
  C      -1.266984     -1.216565      3.960574
  C      -1.684794     -1.009931      2.499513
  O      -2.618776      0.028568      2.173205
  C      -3.367746      0.750663      3.154758
  O      -3.553738      0.079501      4.365737
  C      -4.676797      1.081839      2.429440
  N      -5.788979      0.567703      2.927428
  C      -6.938885      0.811212      2.243232
  N      -7.081989      1.475682      1.115396
  C      -5.945561      2.029038      0.591958
  C      -6.027519      2.776271     -0.609025
  C      -4.895996      3.360880     -1.135604
  C      -3.646952      3.232994     -0.482587
  C      -3.534386      2.508563      0.685094
  C      -4.679431      1.882177      1.243459
  C      -4.263626     -0.327934      7.052905
  C      -5.211530      0.237501      8.106343
  O      -5.757976      1.510075      7.664664
  C      -7.006879      1.481526      7.159134
  O      -7.689430      0.477798      7.047434
  C      -7.491662      2.864908      6.786631
  N      -6.939836      3.879047      7.439652
  C      -7.450684      5.114665      7.201729
  N      -8.475411      5.423065      6.432857
  C      -9.042021      4.394837      5.737227
  C     -10.138689      4.672512      4.883744
  C     -10.703097      3.661076      4.136987
  C     -10.182674      2.345707      4.199425
  C      -9.127618      2.039574      5.034235
  C      -8.549572      3.050278      5.845811
  H      -2.832463      4.004979      7.914124
  H      -4.066184      3.101537      7.015673
  H      -2.943182      5.795794      6.065685
  H      -4.376375      5.589920      7.132435
  H      -8.253410      3.716255      2.816133
  H      -7.462934      6.433713     -0.777060
  H      -5.459739      7.652014     -1.659062
  H      -3.322210      7.619273     -0.377607
  H      -3.167032      6.422948      1.785146
  H      -2.091522     -1.727125      4.480353
  H      -0.411830     -1.917422      3.924734
  H      -2.106697     -1.972232      2.151330
  H      -0.795050     -0.798993      1.882313
  H      -7.849225      0.393363      2.685858
  H      -7.005922      2.890685     -1.078874
  H      -4.965260      3.947614     -2.053526
  H      -2.766835      3.720382     -0.906112
  H      -2.577633      2.414256      1.196299
  H      -4.782297     -0.373466      6.087669
  H      -4.024752     -1.369589      7.351043
  H      -6.034563     -0.463081      8.297370
  H      -4.694470      0.466755      9.048380
  H      -6.962393      5.938542      7.732468
  H     -10.495312      5.701864      4.828149
  H     -11.541210      3.876365      3.471660
  H     -10.618025      1.566384      3.571728
  H      -8.734830      1.026527      5.082209
  N      -2.657247      1.927951      3.616364
96
Coordinates from ORCA-job orca E -6651.179323974470
  N      -2.210308      3.159350      6.093105
  Mo     -2.219208      1.313861      5.300700
  N      -3.056990      0.431748      6.880922
  C      -2.059657      0.177683      7.924044
  C      -1.022913      1.292023      8.027502
  N      -0.347906      1.552276      6.722458
  C       0.163705      2.944783      6.645649
  C      -0.932725      3.837942      6.016226
  C       0.703774      0.544113      6.419497
  C       0.556722      0.217581      4.945556
  N      -0.852315     -0.048686      4.739015
  H      -0.667594      4.057904      4.967794
  H      -0.969986      4.811398      6.532125
  H       1.072262      2.955655      6.029934
  H       0.444340      3.279171      7.657128
  H       1.166250     -0.662055      4.678174
  H       0.933558      1.060299      4.329521
  H       0.499137     -0.356838      7.011781
  H       1.701237      0.927133      6.690275
  H      -2.542026      0.097923      8.914712
  H      -1.561098     -0.795020      7.729678
  H      -1.524428      2.217635      8.331985
  H      -0.261524      1.043303      8.787469
  C      -3.237261      3.786034      6.888904
  C      -3.771020      5.109939      6.353427
  O      -4.666104      4.923443      5.233967
  C      -4.175803      5.151399      4.000978
  O      -3.022772      5.464959      3.756774
  C      -5.288002      5.046462      2.975391
  N      -6.355793      4.349679      3.335537
  C      -7.418275      4.359757      2.492067
  N      -7.541258      5.054668      1.375447
  C      -6.434424      5.735839      0.963830
  C      -6.494448      6.448902     -0.260746
  C      -5.377299      7.099143     -0.735877
  C      -4.165356      7.070117     -0.003856
  C      -4.079455      6.411139      1.204183
  C      -5.215334      5.733306      1.724408
  C      -1.227289     -1.193217      3.929745
  C      -1.632423     -0.960991      2.468468
  O      -2.627493      0.022406      2.153012
  C      -3.356362      0.742873      3.150355
  O      -3.532909      0.063707      4.354079
  C      -4.670470      1.075272      2.436319
  N      -5.777515      0.567583      2.952566
  C      -6.935973      0.803483      2.280928
  N      -7.091628      1.456383      1.148159
  C      -5.961956      2.007110      0.608540
  C      -6.058273      2.744367     -0.595561
  C      -4.934813      3.331223     -1.137359
  C      -3.678784      3.212934     -0.497264
  C      -3.551408      2.496003      0.674001
  C      -4.687471      1.867935      1.246208
  C      -4.271210     -0.346038      7.038202
  C      -5.215840      0.219237      8.093490
  O      -5.761542      1.496262      7.664183
  C      -7.009494      1.474988      7.155605
  O      -7.693194      0.473029      7.035240
  C      -7.492482      2.863753      6.800796
  N      -6.938097      3.868036      7.466643
  C      -7.446069      5.108136      7.244813
  N      -8.468119      5.429206      6.478267
  C      -9.037453      4.412008      5.769598
  C     -10.131878      4.705057      4.918839
  C     -10.700930      3.704661      4.160844
  C     -10.189332      2.385514      4.211797
  C      -9.137085      2.064512      5.044367
  C      -8.551486      3.063716      5.864022
  H      -2.853529      4.000471      7.912326
  H      -4.085818      3.098711      7.011264
  H      -2.958458      5.787729      6.058068
  H      -4.391033      5.588048      7.123383
  H      -8.266829      3.741208      2.791423
  H      -7.438263      6.437613     -0.807086
  H      -5.418927      7.632692     -1.687242
  H      -3.286561      7.580350     -0.402228
  H      -3.150081      6.391841      1.767619
  H      -2.046205     -1.731029      4.431070
  H      -0.359963     -1.878354      3.879104
  H      -1.991656     -1.934636      2.085468
  H      -0.741750     -0.688098      1.876079
  H      -7.841768      0.390341      2.735739
  H      -7.038755      2.855389     -1.060996
  H      -5.017973      3.910904     -2.058177
  H      -2.806643      3.703732     -0.932231
  H      -2.589580      2.412108      1.177226
  H      -4.788900     -0.390147      6.072106
  H      -4.026734     -1.386169      7.334154
  H      -6.039579     -0.479612      8.287421
  H      -4.695742      0.442975      9.035315
  H      -6.957881      5.922349      7.789408
  H     -10.483842      5.736172      4.874721
  H     -11.537350      3.931143      3.497669
  H     -10.629663      1.616141      3.575903
  H      -8.752351      1.048192      5.084948
  N      -2.644322      1.920689      3.612509
96
Coordinates from ORCA-job orca E -6651.180481836932
  N      -2.217345      3.155874      6.096083
  Mo     -2.215196      1.307180      5.302035
  N      -3.062204      0.422916      6.871874
  C      -2.066606      0.172735      7.922005
  C      -1.034683      1.289057      8.033149
  N      -0.352492      1.548340      6.730777
  C       0.157952      2.940704      6.653395
  C      -0.939261      3.833284      6.026380
  C       0.703919      0.543374      6.435862
  C       0.568439      0.224264      4.959493
  N      -0.837162     -0.045876      4.740841
  H      -0.668758      4.060264      4.980699
  H      -0.977348      4.803650      6.548689
  H       1.065654      2.950442      6.036748
  H       0.440544      3.276148      7.663887
  H       1.183343     -0.650965      4.689839
  H       0.946890      1.071582      4.351161
  H       0.496841     -0.359658      7.023682
  H       1.696891      0.929606      6.716968
  H      -2.557063      0.092571      8.908368
  H      -1.564504     -0.797498      7.729544
  H      -1.538873      2.214190      8.333831
  H      -0.278261      1.041532      8.798117
  C      -3.247597      3.783182      6.883811
  C      -3.779532      5.105140      6.348094
  O      -4.676403      4.917274      5.227164
  C      -4.184211      5.151589      3.993149
  O      -3.030067      5.461365      3.748914
  C      -5.296167      5.060125      2.966597
  N      -6.374748      4.384989      3.331014
  C      -7.434857      4.401955      2.486097
  N      -7.546044      5.088186      1.364050
  C      -6.430340      5.753140      0.949820
  C      -6.481012      6.460879     -0.278172
  C      -5.356403      7.097147     -0.754023
  C      -4.145387      7.056418     -0.021862
  C      -4.067162      6.398142      1.186916
  C      -5.212030      5.737779      1.710378
  C      -1.197464     -1.175102      3.906467
  C      -1.593626     -0.918561      2.447041
  O      -2.647083      0.007453      2.141406
  C      -3.352381      0.733555      3.152832
  O      -3.521771      0.049339      4.350077
  C      -4.672015      1.072726      2.450332
  N      -5.778029      0.584060      2.986889
  C      -6.942887      0.823299      2.327590
  N      -7.106701      1.462198      1.187754
  C      -5.977054      1.996644      0.630553
  C      -6.081728      2.720032     -0.579003
  C      -4.961010      3.297382     -1.138531
  C      -3.699775      3.179160     -0.511006
  C      -3.564375      2.471351      0.666108
  C      -4.696471      1.854820      1.254288
  C      -4.273697     -0.359099      7.031968
  C      -5.218801      0.204972      8.085699
  O      -5.767518      1.482721      7.664894
  C      -7.014560      1.464103      7.153708
  O      -7.696918      0.462145      7.026115
  C      -7.495222      2.855834      6.808535
  N      -6.942501      3.854225      7.483324
  C      -7.447034      5.096388      7.267759
  N      -8.461365      5.425976      6.494594
  C      -9.030402      4.414575      5.778166
  C     -10.118547      4.716466      4.922938
  C     -10.690224      3.721426      4.159911
  C     -10.187833      2.398946      4.211590
  C      -9.140902      2.069891      5.047580
  C      -8.551380      3.063697      5.870182
  H      -2.868764      3.998031      7.908829
  H      -4.095711      3.094124      7.002495
  H      -2.969452      5.785177      6.052227
  H      -4.397358      5.581879      7.120676
  H      -8.292099      3.797675      2.789057
  H      -7.424474      6.458355     -0.824487
  H      -5.391150      7.628936     -1.706204
  H      -3.261281      7.554585     -0.422641
  H      -3.139064      6.369839      1.751855
  H      -2.010464     -1.733831      4.394455
  H      -0.321321     -1.848089      3.842062
  H      -1.895049     -1.897506      2.032129
  H      -0.707834     -0.585136      1.877725
  H      -7.846492      0.425015      2.797960
  H      -7.064803      2.834381     -1.036411
  H      -5.052226      3.867651     -2.063945
  H      -2.831021      3.663501     -0.958590
  H      -2.598297      2.388940      1.161280
  H      -4.789036     -0.403844      6.064085
  H      -4.025603     -1.397803      7.326454
  H      -6.041542     -0.495440      8.278828
  H      -4.699544      0.426970      9.028561
  H      -6.961952      5.904247      7.823505
  H     -10.465155      5.749024      4.880852
  H     -11.522031      3.954231      3.493854
  H     -10.631172      1.633909      3.573189
  H      -8.764226      1.050694      5.090337
  N      -2.631795      1.906711      3.610275
96
Coordinates from ORCA-job orca E -6651.181793844949
  N      -2.222536      3.150846      6.096361
  Mo     -2.210177      1.298295      5.305290
  N      -3.067235      0.417433      6.868557
  C      -2.074038      0.168829      7.923045
  C      -1.044824      1.285332      8.038597
  N      -0.354693      1.542948      6.739046
  C       0.152768      2.935615      6.659069
  C      -0.943426      3.825118      6.029578
  C       0.705999      0.541882      6.452484
  C       0.581349      0.222403      4.975553
  N      -0.822377     -0.048183      4.747463
  H      -0.669705      4.050929      4.984292
  H      -0.986221      4.795437      6.552057
  H       1.060836      2.941634      6.043414
  H       0.433497      3.277235      7.668057
  H       1.198225     -0.652430      4.709638
  H       0.960425      1.069172      4.366759
  H       0.497955     -0.363330      7.037040
  H       1.693266      0.933044      6.745020
  H      -2.571283      0.088463      8.906349
  H      -1.570438     -0.801121      7.735981
  H      -1.549629      2.211885      8.333351
  H      -0.295786      1.038403      8.810872
  C      -3.257396      3.774360      6.876524
  C      -3.789617      5.092271      6.335652
  O      -4.686380      4.895733      5.213780
  C      -4.192986      5.137650      3.978074
  O      -3.039404      5.445639      3.732688
  C      -5.302440      5.055215      2.950804
  N      -6.386264      4.390045      3.315028
  C      -7.439790      4.398194      2.465096
  N      -7.542687      5.068755      1.335005
  C      -6.427542      5.736540      0.925253
  C      -6.475181      6.439148     -0.304927
  C      -5.353023      7.083148     -0.774786
  C      -4.146643      7.052420     -0.036133
  C      -4.070825      6.393241      1.172242
  C      -5.213550      5.727992      1.691653
  C      -1.165485     -1.160711      3.882743
  C      -1.552428     -0.876122      2.427330
  O      -2.661062     -0.008331      2.131298
  C      -3.345444      0.725230      3.155529
  O      -3.513188      0.031917      4.343661
  C      -4.672032      1.071701      2.462732
  N      -5.775634      0.583597      3.003571
  C      -6.942300      0.816813      2.345163
  N      -7.112507      1.450034      1.202084
  C      -5.981695      1.989125      0.645994
  C      -6.091584      2.707761     -0.564254
  C      -4.974672      3.295331     -1.124673
  C      -3.714404      3.186964     -0.496871
  C      -3.574961      2.477067      0.680454
  C      -4.701125      1.854621      1.268223
  C      -4.278478     -0.364668      7.024511
  C      -5.226723      0.195330      8.075633
  O      -5.777332      1.473800      7.665013
  C      -7.022528      1.459318      7.148441
  O      -7.702128      0.457687      7.004858
  C      -7.499114      2.856103      6.821194
  N      -6.941198      3.845699      7.502421
  C      -7.434909      5.091638      7.293926
  N      -8.437860      5.436983      6.511970
  C      -9.015480      4.433319      5.792017
  C     -10.095368      4.749676      4.932061
  C     -10.681670      3.761949      4.170868
  C     -10.201859      2.431730      4.229969
  C      -9.160454      2.089822      5.067417
  C      -8.554976      3.076797      5.885625
  H      -2.887628      3.998415      7.903753
  H      -4.099655      3.077600      6.992045
  H      -2.984814      5.777158      6.037022
  H      -4.406183      5.564623      7.112426
  H      -8.298808      3.798189      2.770833
  H      -7.414982      6.429176     -0.856916
  H      -5.386520      7.615122     -1.726539
  H      -3.264680      7.556817     -0.432643
  H      -3.145856      6.369893      1.742791
  H      -1.972204     -1.739749      4.356528
  H      -0.280701     -1.821155      3.805796
  H      -1.803390     -1.853242      1.979901
  H      -0.676204     -0.481938      1.882136
  H      -7.840902      0.412953      2.819633
  H      -7.075429      2.813161     -1.019821
  H      -5.070003      3.863484     -2.050644
  H      -2.849530      3.678786     -0.942712
  H      -2.608674      2.400729      1.176207
  H      -4.789358     -0.403828      6.053165
  H      -4.034999     -1.405543      7.311990
  H      -6.049216     -0.508578      8.258931
  H      -4.712333      0.413360      9.022236
  H      -6.948602      5.890486      7.860812
  H     -10.426486      5.786891      4.887686
  H     -11.507950      4.005767      3.502482
  H     -10.657880      1.670488      3.596425
  H      -8.801245      1.064655      5.117749
  N      -2.614824      1.889780      3.609544
96
Coordinates from ORCA-job orca E -6651.183205981360
  N      -2.227437      3.144077      6.092091
  Mo     -2.205013      1.288774      5.306046
  N      -3.067182      0.412291      6.868385
  C      -2.077755      0.169320      7.927153
  C      -1.051683      1.287998      8.042619
  N      -0.356619      1.541383      6.744919
  C       0.147788      2.934487      6.659387
  C      -0.949545      3.820930      6.028205
  C       0.707331      0.542327      6.466767
  C       0.593764      0.222086      4.989370
  N      -0.808369     -0.050759      4.751289
  H      -0.674928      4.048662      4.983485
  H      -0.998677      4.790222      6.552066
  H       1.055073      2.937749      6.042680
  H       0.428876      3.281884      7.666429
  H       1.214150     -0.651217      4.727141
  H       0.973542      1.069673      4.381564
  H       0.496430     -0.364145      7.048786
  H       1.690562      0.936022      6.769204
  H      -2.579705      0.090473      8.908438
  H      -1.571424     -0.800702      7.747231
  H      -1.558015      2.215852      8.330850
  H      -0.306953      1.044524      8.820281
  C      -3.268846      3.762510      6.866818
  C      -3.803925      5.080508      6.328196
  O      -4.700347      4.886153      5.205715
  C      -4.207715      5.134478      3.970420
  O      -3.051357      5.428017      3.723260
  C      -5.319023      5.069923      2.945805
  N      -6.416203      4.428481      3.313959
  C      -7.468893      4.448192      2.464505
  N      -7.558653      5.109709      1.328509
  C      -6.433142      5.758306      0.916487
  C      -6.469810      6.455101     -0.316833
  C      -5.339044      7.082632     -0.788302
  C      -4.134119      7.039446     -0.048379
  C      -4.068591      6.382731      1.161987
  C      -5.219739      5.735307      1.683477
  C      -1.136299     -1.148731      3.860451
  C      -1.517056     -0.835657      2.410842
  O      -2.680750     -0.034366      2.126902
  C      -3.343862      0.707383      3.158840
  O      -3.502507      0.011912      4.346046
  C      -4.678334      1.064175      2.479992
  N      -5.782726      0.597227      3.036742
  C      -6.952413      0.841894      2.387268
  N      -7.126906      1.464838      1.238730
  C      -5.992744      1.984236      0.668225
  C      -6.105552      2.692078     -0.547926
  C      -4.986858      3.264105     -1.122663
  C      -3.723705      3.149108     -0.502988
  C      -3.582582      2.446268      0.679199
  C      -4.709377      1.840054      1.280740
  C      -4.277409     -0.370799      7.020625
  C      -5.229123      0.184357      8.070444
  O      -5.779917      1.463233      7.665029
  C      -7.022170      1.450068      7.141079
  O      -7.699146      0.448342      6.987008
  C      -7.498492      2.849462      6.826583
  N      -6.943685      3.833447      7.517746
  C      -7.434575      5.080725      7.316076
  N      -8.429924      5.434400      6.527359
  C      -9.005249      4.436052      5.798036
  C     -10.077844      4.759955      4.931839
  C     -10.664180      3.777596      4.163800
  C     -10.191394      2.444837      4.222305
  C      -9.156191      2.095948      5.064410
  C      -8.550304      3.077720      5.888373
  H      -2.907071      3.989516      7.896985
  H      -4.106556      3.059804      6.977139
  H      -3.002553      5.770395      6.031857
  H      -4.421338      5.545829      7.108959
  H      -8.338609      3.867003      2.775614
  H      -7.408990      6.455524     -0.869995
  H      -5.365092      7.611990     -1.741755
  H      -3.245427      7.531063     -0.445739
  H      -3.144641      6.348449      1.733810
  H      -1.937397     -1.748388      4.317960
  H      -0.243110     -1.796198      3.772167
  H      -1.712636     -1.807902      1.928647
  H      -0.656503     -0.376876      1.891391
  H      -7.850328      0.454865      2.876208
  H      -7.092986      2.801645     -0.994365
  H      -5.083303      3.824471     -2.053268
  H      -2.857284      3.629294     -0.958298
  H      -2.613332      2.363600      1.168153
  H      -4.785459     -0.408897      6.047508
  H      -4.035558     -1.412776      7.305639
  H      -6.051406     -0.522412      8.244785
  H      -4.719260      0.398148      9.020495
  H      -6.952821      5.874363      7.894168
  H     -10.404334      5.798755      4.889459
  H     -11.485139      4.027417      3.491085
  H     -10.647359      1.686915      3.584719
  H      -8.802099      1.069106      5.115042
  N      -2.602370      1.865897      3.604056
96
Coordinates from ORCA-job orca E -6651.184940690286
  N      -2.219775      3.135616      6.079390
  Mo     -2.197557      1.278028      5.308511
  N      -3.058647      0.417104      6.885458
  C      -2.076071      0.178312      7.943369
  C      -1.047014      1.297385      8.047492
  N      -0.351838      1.540267      6.749324
  C       0.152203      2.932853      6.651647
  C      -0.943626      3.816865      6.012347
  C       0.709963      0.537781      6.478887
  C       0.604495      0.204833      5.004453
  N      -0.800392     -0.063420      4.760898
  H      -0.673430      4.037876      4.965071
  H      -1.002121      4.788865      6.529213
  H       1.058835      2.929265      6.033591
  H       0.432789      3.289930      7.655771
  H       1.221725     -0.674165      4.755478
  H       0.988180      1.045534      4.387868
  H       0.493435     -0.367169      7.062541
  H       1.692605      0.929857      6.787135
  H      -2.576469      0.103317      8.926504
  H      -1.570203     -0.795860      7.774567
  H      -1.550762      2.229692      8.327436
  H      -0.303631      1.058193      8.828533
  C      -3.269517      3.747406      6.852108
  C      -3.810722      5.067010      6.311558
  O      -4.703355      4.876374      5.190923
  C      -4.215542      5.125783      3.958158
  O      -3.057216      5.405486      3.709165
  C      -5.332145      5.080542      2.940968
  N      -6.441132      4.454700      3.310648
  C      -7.494888      4.488056      2.463113
  N      -7.574672      5.145302      1.322726
  C      -6.441560      5.781474      0.912135
  C      -6.469606      6.478316     -0.320542
  C      -5.333290      7.097534     -0.790883
  C      -4.130233      7.045530     -0.047944
  C      -4.073534      6.387189      1.162362
  C      -5.228292      5.746984      1.680867
  C      -1.116284     -1.149308      3.843386
  C      -1.494165     -0.807148      2.402687
  O      -2.704915     -0.069270      2.133812
  C      -3.347303      0.686849      3.165067
  O      -3.496359     -0.005210      4.360678
  C      -4.691573      1.059844      2.505200
  N      -5.797060      0.609773      3.071005
  C      -6.966377      0.870997      2.426010
  N      -7.141381      1.490133      1.275461
  C      -6.003540      1.993050      0.694983
  C      -6.115293      2.695820     -0.527504
  C      -4.992003      3.250204     -1.110227
  C      -3.727719      3.124318     -0.492972
  C      -3.589168      2.425259      0.691098
  C      -4.720489      1.834746      1.303354
  C      -4.271490     -0.361938      7.021767
  C      -5.232872      0.180462      8.071316
  O      -5.782873      1.458445      7.664992
  C      -7.020889      1.442046      7.130749
  O      -7.690872      0.438305      6.961592
  C      -7.499997      2.841586      6.821001
  N      -6.946558      3.825612      7.514309
  C      -7.434796      5.072773      7.312047
  N      -8.424816      5.429213      6.516570
  C      -8.999705      4.430548      5.785954
  C     -10.068055      4.755221      4.914126
  C     -10.657227      3.772777      4.148609
  C     -10.190764      2.437847      4.213369
  C      -9.158450      2.088297      5.058627
  C      -8.549972      3.071026      5.880809
  H      -2.916945      3.983973      7.884793
  H      -4.099936      3.037510      6.960135
  H      -3.009681      5.758919      6.017401
  H      -4.432470      5.526724      7.092941
  H      -8.372549      3.920896      2.778265
  H      -7.407490      6.487460     -0.876990
  H      -5.354930      7.628085     -1.744491
  H      -3.236136      7.531946     -0.440951
  H      -3.150046      6.343692      1.734786
  H      -1.915332     -1.765118      4.282962
  H      -0.217204     -1.786788      3.748521
  H      -1.645958     -1.769776      1.887080
  H      -0.656039     -0.287240      1.905196
  H      -7.863988      0.494984      2.925554
  H      -7.108639      2.806453     -0.962845
  H      -5.082694      3.806246     -2.044794
  H      -2.855477      3.590924     -0.952905
  H      -2.618411      2.330957      1.175104
  H      -4.775569     -0.393905      6.046862
  H      -4.037969     -1.409170      7.300936
  H      -6.053762     -0.532623      8.226756
  H      -4.732839      0.387547      9.027802
  H      -6.955262      5.867433      7.892230
  H     -10.389621      5.796122      4.867187
  H     -11.475546      4.024215      3.472174
  H     -10.648359      1.677141      3.579241
  H      -8.808530      1.060455      5.114542
  N      -2.592070      1.835886      3.597338
96
Coordinates from ORCA-job orca E -6651.186731440704
  N      -2.223350      3.125014      6.074121
  Mo     -2.188957      1.267501      5.305288
  N      -3.059270      0.410356      6.881266
  C      -2.085976      0.174750      7.946120
  C      -1.059628      1.296601      8.054485
  N      -0.356960      1.538536      6.760756
  C       0.144399      2.932209      6.663379
  C      -0.950296      3.813925      6.017297
  C       0.709489      0.538406      6.499238
  C       0.620505      0.207336      5.023586
  N      -0.781904     -0.065598      4.763900
  H      -0.674838      4.038887      4.972246
  H      -1.017653      4.784463      6.535608
  H       1.053731      2.930241      6.049002
  H       0.419862      3.290316      7.668626
  H       1.242875     -0.669619      4.780329
  H       1.008724      1.050431      4.412495
  H       0.488742     -0.367928      7.079229
  H       1.688750      0.931585      6.817620
  H      -2.592122      0.099300      8.926246
  H      -1.576449     -0.799050      7.782717
  H      -1.567085      2.228443      8.329645
  H      -0.320038      1.060492      8.840281
  C      -3.281368      3.731565      6.841712
  C      -3.824319      5.051330      6.299249
  O      -4.713791      4.863557      5.177660
  C      -4.225977      5.114824      3.947558
  O      -3.065249      5.388083      3.701365
  C      -5.342556      5.077891      2.929426
  N      -6.459259      4.463939      3.298933
  C      -7.510952      4.504926      2.448244
  N      -7.581103      5.158534      1.304054
  C      -6.440663      5.782532      0.894874
  C      -6.458129      6.475286     -0.340381
  C      -5.314858      7.083225     -0.809353
  C      -4.114690      7.023551     -0.061717
  C      -4.067975      6.368916      1.151182
  C      -5.229672      5.739706      1.667868
  C      -1.077917     -1.132312      3.815429
  C      -1.448674     -0.751950      2.382921
  O      -2.705841     -0.089668      2.127179
  C      -3.334221      0.670887      3.158115
  O      -3.474821     -0.021951      4.356532
  C      -4.683732      1.051165      2.512249
  N      -5.785927      0.611983      3.091937
  C      -6.959892      0.878572      2.457304
  N      -7.141580      1.491513      1.304992
  C      -6.007653      1.984208      0.709303
  C      -6.127250      2.680342     -0.517610
  C      -5.006510      3.223765     -1.113662
  C      -3.736781      3.095129     -0.506331
  C      -3.590394      2.403033      0.679902
  C      -4.719725      1.821447      1.307033
  C      -4.273961     -0.367423      7.005929
  C      -5.239703      0.168544      8.056035
  O      -5.784970      1.450925      7.656352
  C      -7.021149      1.440010      7.117634
  O      -7.689676      0.437698      6.935487
  C      -7.502739      2.843267      6.825632
  N      -6.943649      3.819446      7.526782
  C      -7.430660      5.069846      7.340968
  N      -8.422980      5.437050      6.553256
  C      -9.003929      4.447358      5.815054
  C     -10.076217      4.784207      4.952377
  C     -10.674207      3.811113      4.181915
  C     -10.213293      2.473494      4.232125
  C      -9.177152      2.112089      5.067635
  C      -8.558320      3.085100      5.894419
  H      -2.936060      3.969284      7.876601
  H      -4.109763      3.018972      6.945165
  H      -3.020848      5.741658      6.007553
  H      -4.449019      5.511968      7.077601
  H      -8.395031      3.947671      2.763610
  H      -7.393941      6.490875     -0.900611
  H      -5.329175      7.610675     -1.765090
  H      -3.214596      7.501138     -0.452541
  H      -3.146471      6.319245      1.726204
  H      -1.872694     -1.772996      4.227329
  H      -0.168212     -1.752748      3.711989
  H      -1.537471     -1.698141      1.824213
  H      -0.634482     -0.163692      1.923013
  H      -7.854831      0.511428      2.968775
  H      -7.125485      2.791986     -0.942621
  H      -5.101783      3.774220     -2.051360
  H      -2.865689      3.554257     -0.976554
  H      -2.615566      2.306436      1.155207
  H      -4.774245     -0.393707      6.029415
  H      -4.043851     -1.417314      7.280960
  H      -6.062113     -0.544795      8.201765
  H      -4.743560      0.366441      9.016403
  H      -6.948546      5.857768      7.928730
  H     -10.393936      5.827027      4.917143
  H     -11.495847      4.072115      3.512692
  H     -10.678592      1.719680      3.595003
  H      -8.832355      1.082128      5.113422
  N      -2.573739      1.818944      3.588484
96
Coordinates from ORCA-job orca E -6651.188550210731
  N      -2.224048      3.113943      6.074383
  Mo     -2.181788      1.261468      5.300468
  N      -3.061904      0.403518      6.874895
  C      -2.101715      0.162127      7.947966
  C      -1.075801      1.285582      8.068647
  N      -0.366730      1.532921      6.780687
  C       0.135770      2.927767      6.692748
  C      -0.953883      3.811660      6.035967
  C       0.702360      0.533341      6.524314
  C       0.631667      0.211666      5.046854
  N      -0.767597     -0.063878      4.765409
  H      -0.667003      4.042441      4.995481
  H      -1.026854      4.780323      6.556551
  H       1.050933      2.932816      6.086398
  H       0.402411      3.277711      7.703027
  H       1.256859     -0.665377      4.810041
  H       1.032153      1.057739      4.448252
  H       0.473693     -0.373983      7.098637
  H       1.682120      0.920426      6.849758
  H      -2.612039      0.082347      8.924934
  H      -1.589735     -0.810620      7.782472
  H      -1.588472      2.213673      8.346603
  H      -0.336643      1.049015      8.854704
  C      -3.285237      3.723957      6.838815
  C      -3.818093      5.045499      6.286292
  O      -4.702856      4.859817      5.163488
  C      -4.214867      5.099055      3.935735
  O      -3.052724      5.380172      3.695101
  C      -5.331219      5.049628      2.912236
  N      -6.443570      4.427108      3.281495
  C      -7.493534      4.463504      2.424279
  N      -7.563734      5.116056      1.276729
  C      -6.423622      5.741751      0.868994
  C      -6.436569      6.429378     -0.370587
  C      -5.292162      7.037761     -0.837196
  C      -4.095390      6.985728     -0.081697
  C      -4.052215      6.340463      1.136503
  C      -5.215945      5.707787      1.649347
  C      -1.040161     -1.103574      3.780632
  C      -1.402780     -0.674414      2.357637
  O      -2.691874     -0.082717      2.116659
  C      -3.317557      0.673976      3.141786
  O      -3.451882     -0.020095      4.347097
  C      -4.667407      1.055044      2.510473
  N      -5.759024      0.601734      3.099914
  C      -6.943597      0.859694      2.481738
  N      -7.138096      1.476480      1.335751
  C      -6.021909      1.981894      0.724981
  C      -6.160235      2.679759     -0.501643
  C      -5.051945      3.227643     -1.109104
  C      -3.771842      3.109072     -0.515970
  C      -3.603608      2.420857      0.665996
  C      -4.723640      1.828748      1.308006
  C      -4.280481     -0.374074      6.979242
  C      -5.251225      0.151012      8.034436
  O      -5.791708      1.441644      7.644437
  C      -7.031874      1.441304      7.114927
  O      -7.705244      0.442952      6.927984
  C      -7.514002      2.848493      6.830905
  N      -6.938556      3.818382      7.531337
  C      -7.419433      5.075145      7.357300
  N      -8.417590      5.452177      6.583453
  C      -9.013795      4.471904      5.845540
  C     -10.092108      4.824552      4.996064
  C     -10.707314      3.861274      4.227094
  C     -10.259598      2.518587      4.265552
  C      -9.218535      2.141563      5.088224
  C      -8.579115      3.104065      5.913358
  H      -2.939985      3.955657      7.873302
  H      -4.122656      3.021625      6.940820
  H      -2.999460      5.718678      5.995818
  H      -4.444814      5.525649      7.049485
  H      -8.376430      3.901522      2.736545
  H      -7.369455      6.439397     -0.936301
  H      -5.303102      7.558603     -1.796867
  H      -3.193697      7.464295     -0.468834
  H      -3.132284      6.297774      1.714163
  H      -1.834324     -1.770181      4.152305
  H      -0.118718     -1.705153      3.672662
  H      -1.419754     -1.592667      1.746306
  H      -0.617525     -0.013629      1.949392
  H      -7.831597      0.480403      2.998371
  H      -7.164454      2.783676     -0.916655
  H      -5.161103      3.777577     -2.045882
  H      -2.909529      3.573427     -0.998188
  H      -2.621809      2.332095      1.128284
  H      -4.777431     -0.388085      6.002190
  H      -4.051328     -1.427546      7.245552
  H      -6.074919     -0.560873      8.174818
  H      -4.755412      0.336677      8.997217
  H      -6.926817      5.857796      7.943856
  H     -10.399451      5.870963      4.969556
  H     -11.533566      4.134116      3.567766
  H     -10.740398      1.772907      3.630013
  H      -8.885481      1.107478      5.124521
  N      -2.559812      1.824322      3.580792
96
Coordinates from ORCA-job orca E -6651.190203569312
  N      -2.223596      3.104827      6.068071
  Mo     -2.173310      1.250118      5.298077
  N      -3.065136      0.399727      6.870047
  C      -2.111903      0.160519      7.950188
  C      -1.086894      1.282705      8.074515
  N      -0.369535      1.525649      6.790058
  C       0.133541      2.919703      6.700006
  C      -0.952848      3.801842      6.036563
  C       0.701474      0.526280      6.543237
  C       0.644243      0.205200      5.064827
  N      -0.752123     -0.070813      4.769700
  H      -0.659868      4.032015      4.997585
  H      -1.029827      4.770570      6.556579
  H       1.051147      2.921515      6.097494
  H       0.396120      3.273669      7.709996
  H       1.271691     -0.671587      4.833170
  H       1.049479      1.051410      4.469320
  H       0.468001     -0.381682      7.114916
  H       1.677583      0.913825      6.878616
  H      -2.629417      0.083666      8.923811
  H      -1.599409     -0.813010      7.791804
  H      -1.600327      2.212277      8.346153
  H      -0.353794      1.047693      8.866699
  C      -3.289193      3.712229      6.827500
  C      -3.823022      5.034210      6.278581
  O      -4.708241      4.851063      5.155121
  C      -4.221353      5.096382      3.927059
  O      -3.059263      5.373773      3.683979
  C      -5.340038      5.056705      2.906787
  N      -6.457121      4.445937      3.280777
  C      -7.509585      4.489837      2.428091
  N      -7.577463      5.139640      1.279550
  C      -6.433396      5.754810      0.866682
  C      -6.444769      6.439587     -0.374148
  C      -5.297095      7.037701     -0.845840
  C      -4.098321      6.977414     -0.094621
  C      -4.056692      6.334027      1.124528
  C      -5.223419      5.711933      1.642515
  C      -1.009678     -1.088091      3.756837
  C      -1.369103     -0.619499      2.345765
  O      -2.694922     -0.107399      2.114388
  C      -3.307489      0.658972      3.139527
  O      -3.438717     -0.036556      4.343995
  C      -4.661031      1.046240      2.516375
  N      -5.753237      0.606351      3.114687
  C      -6.938750      0.870187      2.500156
  N      -7.134691      1.478456      1.349550
  C      -6.016286      1.969930      0.730791
  C      -6.155531      2.657866     -0.500583
  C      -5.046012      3.194350     -1.117449
  C      -3.764959      3.073200     -0.527919
  C      -3.596869      2.392834      0.659507
  C      -4.717385      1.812733      1.309654
  C      -4.284789     -0.376123      6.969805
  C      -5.257557      0.148252      8.022364
  O      -5.795167      1.440595      7.636459
  C      -7.034833      1.443537      7.106018
  O      -7.708286      0.446433      6.912828
  C      -7.515835      2.852688      6.831982
  N      -6.935057      3.818515      7.532676
  C      -7.413825      5.076425      7.365627
  N      -8.412724      5.459469      6.595055
  C      -9.015202      4.482631      5.857688
  C     -10.095769      4.840395      5.013351
  C     -10.719771      3.880147      4.247605
  C     -10.278945      2.535183      4.284906
  C      -9.235168      2.153582      5.101914
  C      -8.585920      3.113234      5.922197
  H      -2.949422      3.943347      7.864339
  H      -4.124597      3.006710      6.924239
  H      -3.006380      5.710399      5.989791
  H      -4.449469      5.509804      7.045330
  H      -8.397161      3.938868      2.746372
  H      -7.379299      6.456110     -0.936870
  H      -5.307143      7.556845     -1.806353
  H      -3.194333      7.448160     -0.485633
  H      -3.135293      6.284214      1.699339
  H      -1.799129     -1.772967      4.104986
  H      -0.081525     -1.677087      3.638043
  H      -1.327596     -1.508172      1.695285
  H      -0.615563      0.101139      1.979693
  H      -7.826698      0.504643      3.025569
  H      -7.161181      2.764215     -0.910944
  H      -5.155251      3.737136     -2.058287
  H      -2.901890      3.529097     -1.016514
  H      -2.614191      2.302175      1.119689
  H      -4.778221     -0.387604      5.990628
  H      -4.059147     -1.430540      7.234370
  H      -6.083064     -0.562948      8.156891
  H      -4.765021      0.330138      8.987620
  H      -6.918162      5.855204      7.954653
  H     -10.398431      5.888133      4.988936
  H     -11.548019      4.156856      3.592565
  H     -10.767511      1.791177      3.653438
  H      -8.907763      1.117629      5.138771
  N      -2.540784      1.805287      3.573856
96
Coordinates from ORCA-job orca E -6651.191794812998
  N      -2.218473      3.097061      6.061789
  Mo     -2.166425      1.240291      5.296632
  N      -3.066258      0.398873      6.869178
  C      -2.119306      0.158659      7.955935
  C      -1.092817      1.276971      8.083107
  N      -0.370003      1.513964      6.800299
  C       0.137138      2.905751      6.706608
  C      -0.944004      3.787496      6.035257
  C       0.698767      0.511749      6.561182
  C       0.651835      0.191518      5.082488
  N      -0.741915     -0.079904      4.774596
  H      -0.643707      4.012707      4.997255
  H      -1.019959      4.758015      6.552197
  H       1.057145      2.901702      6.108097
  H       0.396722      3.264403      7.715651
  H       1.277768     -0.687986      4.856791
  H       1.064895      1.035142      4.488940
  H       0.458196     -0.395650      7.130991
  H       1.673651      0.895329      6.903700
  H      -2.643236      0.086607      8.926705
  H      -1.609312     -0.816718      7.804168
  H      -1.605186      2.208504      8.350015
  H      -0.364439      1.042501      8.879578
  C      -3.283306      3.706722      6.818083
  C      -3.812084      5.030420      6.273654
  O      -4.701458      4.848986      5.151264
  C      -4.216531      5.096742      3.920460
  O      -3.055810      5.372699      3.671750
  C      -5.338584      5.060440      2.903991
  N      -6.453936      4.451198      3.282540
  C      -7.510620      4.498763      2.436607
  N      -7.583253      5.149000      1.290164
  C      -6.440306      5.761727      0.870837
  C      -6.456866      6.446019     -0.369934
  C      -5.310520      7.041470     -0.847326
  C      -4.108322      6.979233     -0.102592
  C      -4.061847      6.336449      1.116464
  C      -5.227053      5.716584      1.639873
  C      -0.986692     -1.071727      3.734101
  C      -1.348953     -0.562410      2.337101
  O      -2.702529     -0.125968      2.117786
  C      -3.306991      0.652597      3.141601
  O      -3.437185     -0.044119      4.346402
  C      -4.663093      1.042538      2.525524
  N      -5.755593      0.609006      3.128882
  C      -6.942377      0.876874      2.518126
  N      -7.139831      1.481345      1.365067
  C      -6.019765      1.964033      0.742152
  C      -6.159432      2.645504     -0.491316
  C      -5.049196      3.174755     -1.115174
  C      -3.767830      3.052042     -0.528610
  C      -3.600109      2.376647      0.663031
  C      -4.720490      1.804765      1.317366
  C      -4.287592     -0.374842      6.966792
  C      -5.262736      0.151437      8.014185
  O      -5.799022      1.443704      7.626728
  C      -7.039964      1.447927      7.100310
  O      -7.717374      0.452199      6.912660
  C      -7.517294      2.857255      6.823956
  N      -6.929501      3.823931      7.515819
  C      -7.404998      5.082032      7.344923
  N      -8.405396      5.465063      6.575911
  C      -9.014885      4.486353      5.847153
  C     -10.096344      4.843397      5.003973
  C     -10.727789      3.880903      4.247069
  C     -10.294045      2.534118      4.293766
  C      -9.249408      2.153439      5.110097
  C      -8.591665      3.115933      5.919426
  H      -2.944801      3.933219      7.856495
  H      -4.120912      3.002777      6.910438
  H      -2.995894      5.706595      5.983857
  H      -4.434003      5.505143      7.044873
  H      -8.398012      3.950771      2.759556
  H      -7.394095      6.464287     -0.927610
  H      -5.324159      7.559975     -1.807825
  H      -3.206040      7.448743     -0.498183
  H      -3.137780      6.284635      1.686933
  H      -1.773572     -1.769194      4.062057
  H      -0.054711     -1.651980      3.603385
  H      -1.248368     -1.413388      1.646211
  H      -0.635273      0.218868      2.017960
  H      -7.830031      0.519209      3.048149
  H      -7.164991      2.754143     -0.899624
  H      -5.158728      3.712985     -2.058262
  H      -2.905073      3.502171     -1.022295
  H      -2.617110      2.285083      1.122582
  H      -4.777545     -0.384845      5.985320
  H      -4.064791     -1.429119      7.231180
  H      -6.090003     -0.558419      8.145608
  H      -4.774298      0.334510      8.981442
  H      -6.904326      5.861060      7.928781
  H     -10.393525      5.892219      4.973108
  H     -11.556489      4.156884      3.592839
  H     -10.789331      1.787902      3.670614
  H      -8.927315      1.115997      5.154389
  N      -2.530755      1.791471      3.569768
96
Coordinates from ORCA-job orca E -6651.193138245985
  N      -2.217396      3.090035      6.059026
  Mo     -2.162671      1.232689      5.296434
  N      -3.065328      0.394186      6.870372
  C      -2.124959      0.152953      7.962150
  C      -1.098753      1.271666      8.092733
  N      -0.373210      1.506009      6.811602
  C       0.135657      2.897098      6.716070
  C      -0.942208      3.779261      6.038508
  C       0.694974      0.502594      6.577099
  C       0.658798      0.187137      5.097537
  N      -0.732853     -0.082183      4.776129
  H      -0.636086      4.003698      5.002063
  H      -1.019239      4.750211      6.554390
  H       1.057320      2.891074      6.120008
  H       0.393273      3.257503      7.724963
  H       1.285049     -0.693207      4.875532
  H       1.079084      1.031106      4.509510
  H       0.448823     -0.405672      7.142863
  H       1.669267      0.882174      6.925940
  H      -2.653711      0.081724      8.930135
  H      -1.615219     -0.823046      7.813277
  H      -1.612006      2.203451      8.357304
  H      -0.372006      1.038628      8.891069
  C      -3.282144      3.702199      6.813662
  C      -3.804689      5.027092      6.265634
  O      -4.697559      4.845084      5.145970
  C      -4.214151      5.088140      3.914155
  O      -3.052549      5.360127      3.664461
  C      -5.337449      5.053264      2.897495
  N      -6.455258      4.448763      3.276796
  C      -7.511057      4.498564      2.429018
  N      -7.579828      5.145280      1.280224
  C      -6.434067      5.752263      0.860254
  C      -6.446389      6.432419     -0.383044
  C      -5.297394      7.022954     -0.860098
  C      -4.096814      6.959767     -0.112717
  C      -4.053896      6.320220      1.108266
  C      -5.222248      5.705567      1.631536
  C      -0.963119     -1.046552      3.705680
  C      -1.334239     -0.491680      2.326987
  O      -2.711189     -0.135961      2.123297
  C      -3.310175      0.650385      3.143896
  O      -3.435038     -0.048558      4.350223
  C      -4.668884      1.044680      2.539901
  N      -5.757001      0.614852      3.153626
  C      -6.948725      0.885000      2.554147
  N      -7.154301      1.487461      1.401411
  C      -6.039418      1.966926      0.767291
  C      -6.187328      2.646069     -0.466949
  C      -5.081532      3.172730     -1.100009
  C      -3.795612      3.050043     -0.523026
  C      -3.619076      2.376413      0.667842
  C      -4.735220      1.806394      1.331851
  C      -4.287728     -0.379892      6.962436
  C      -5.266537      0.141666      8.009062
  O      -5.803164      1.434942      7.622627
  C      -7.044666      1.442326      7.098137
  O      -7.725038      0.448376      6.910977
  C      -7.517738      2.853155      6.819431
  N      -6.923490      3.818882      7.507778
  C      -7.392523      5.079379      7.334372
  N      -8.390427      5.465865      6.564435
  C      -9.006070      4.488962      5.838532
  C     -10.084032      4.851319      4.993106
  C     -10.722013      3.891043      4.238980
  C     -10.299479      2.541006      4.291834
  C      -9.258634      2.154990      5.110548
  C      -8.592541      3.115564      5.915759
  H      -2.944519      3.926492      7.852640
  H      -4.123020      3.002168      6.904834
  H      -2.985177      5.697581      5.971741
  H      -4.422700      5.509196      7.034921
  H      -8.400812      3.953986      2.751312
  H      -7.382690      6.452018     -0.942258
  H      -5.307683      7.538344     -1.822353
  H      -3.192419      7.425606     -0.507979
  H      -3.130958      6.267906      1.680333
  H      -1.745471     -1.760451      4.008787
  H      -0.025213     -1.613261      3.561266
  H      -1.174893     -1.296037      1.592777
  H      -0.668726      0.349031      2.060373
  H      -7.832755      0.528706      3.091650
  H      -7.195337      2.755262     -0.869189
  H      -5.197484      3.709158     -2.043367
  H      -2.936503      3.498622     -1.024557
  H      -2.632726      2.285736      1.120057
  H      -4.775254     -0.386042      5.979997
  H      -4.064743     -1.435172      7.223419
  H      -6.093590     -0.569020      8.135740
  H      -4.781977      0.322431      8.978694
  H      -6.887329      5.857110      7.916080
  H     -10.373037      5.902335      4.958236
  H     -11.547821      4.171114      3.582782
  H     -10.800714      1.796409      3.671481
  H      -8.945544      1.115207      5.159155
  N      -2.526508      1.782856      3.566469
96
Coordinates from ORCA-job orca E -6651.193981483795
  N      -2.206187      3.085580      6.049670
  Mo     -2.162606      1.226059      5.292311
  N      -3.066163      0.396994      6.873447
  C      -2.131078      0.148615      7.971058
  C      -1.099731      1.259256      8.103785
  N      -0.373396      1.484892      6.821896
  C       0.145938      2.871040      6.720468
  C      -0.921733      3.755826      6.030899
  C       0.684711      0.473126      6.592195
  C       0.654434      0.158033      5.113949
  N      -0.735273     -0.095388      4.779775
  H      -0.604821      3.966801      4.994964
  H      -0.987882      4.731909      6.538716
  H       1.070932      2.854109      6.130349
  H       0.400778      3.238310      7.727379
  H       1.271809     -0.731036      4.900791
  H       1.089726      0.993122      4.525292
  H       0.426818     -0.432086      7.157342
  H       1.662170      0.840471      6.943832
  H      -2.666393      0.085992      8.936061
  H      -1.630125     -0.831484      7.827517
  H      -1.608942      2.193853      8.365799
  H      -0.375616      1.025541      8.903800
  C      -3.258162      3.710590      6.808263
  C      -3.761818      5.042518      6.269025
  O      -4.666427      4.865273      5.153632
  C      -4.186340      5.102373      3.914957
  O      -3.028428      5.376076      3.653415
  C      -5.317366      5.061713      2.906869
  N      -6.424342      4.449347      3.297955
  C      -7.490550      4.496169      2.464498
  N      -7.577536      5.145323      1.320957
  C      -6.440424      5.757680      0.885315
  C      -6.472246      6.437493     -0.357709
  C      -5.331899      7.032353     -0.848226
  C      -4.122328      6.975017     -0.116524
  C      -4.060411      6.336231      1.103670
  C      -5.220053      5.716483      1.640339
  C      -0.952776     -1.034469      3.687199
  C      -1.334422     -0.447281      2.322510
  O      -2.718283     -0.136969      2.129054
  C      -3.326859      0.663535      3.147058
  O      -3.460219     -0.036622      4.354514
  C      -4.680209      1.052265      2.537556
  N      -5.773094      0.615505      3.139904
  C      -6.960564      0.880013      2.530460
  N      -7.158249      1.482324      1.374928
  C      -6.037671      1.964761      0.753629
  C      -6.173954      2.640296     -0.481054
  C      -5.063620      3.172863     -1.104121
  C      -3.784315      3.056864     -0.514863
  C      -3.618932      2.384442      0.680082
  C      -4.738895      1.812388      1.330282
  C      -4.292272     -0.372542      6.975066
  C      -5.267256      0.163303      8.014658
  O      -5.802188      1.453489      7.613162
  C      -7.050599      1.458019      7.107795
  O      -7.741058      0.465156      6.950953
  C      -7.518046      2.863793      6.801128
  N      -6.910293      3.843119      7.454656
  C      -7.377495      5.100246      7.255136
  N      -8.385108      5.470306      6.490412
  C      -9.014155      4.477715      5.798689
  C     -10.100844      4.822047      4.957722
  C     -10.750535      3.844891      4.235612
  C     -10.332088      2.495654      4.319572
  C      -9.283230      2.127302      5.136283
  C      -8.604331      3.106026      5.906512
  H      -2.912649      3.919258      7.847613
  H      -4.110721      3.023530      6.895995
  H      -2.939799      5.706757      5.969207
  H      -4.366432      5.530701      7.045271
  H      -8.374557      3.948703      2.796423
  H      -7.415743      6.452769     -0.903745
  H      -5.355367      7.546849     -1.810101
  H      -3.226391      7.445605     -0.523739
  H      -3.130616      6.288462      1.664764
  H      -1.740392     -1.746127      3.980465
  H      -0.017712     -1.603112      3.535308
  H      -1.125169     -1.206043      1.554885
  H      -0.716853      0.442435      2.106903
  H      -7.849256      0.524385      3.058256
  H      -7.174326      2.747718     -0.899523
  H      -5.172841      3.707590     -2.048549
  H      -2.924005      3.508570     -1.010043
  H      -2.637821      2.300578      1.144834
  H      -4.780783     -0.381572      5.992437
  H      -4.071030     -1.425341      7.241306
  H      -6.098614     -0.540553      8.150528
  H      -4.783223      0.356237      8.982381
  H      -6.859084      5.888837      7.808477
  H     -10.386349      5.872305      4.898857
  H     -11.582420      4.110511      3.582198
  H     -10.844118      1.738001      3.725298
  H      -8.974034      1.087595      5.209011
  N      -2.536608      1.786616      3.566605
96
Coordinates from ORCA-job orca E -6651.194741801994
  N      -2.210166      3.076698      6.049492
  Mo     -2.157352      1.217794      5.292803
  N      -3.061861      0.386138      6.875213
  C      -2.133798      0.143740      7.977103
  C      -1.106545      1.259261      8.110226
  N      -0.377158      1.483885      6.831214
  C       0.138827      2.871364      6.729392
  C      -0.929629      3.755391      6.037704
  C       0.684516      0.473970      6.604890
  C       0.668386      0.165042      5.124753
  N      -0.719407     -0.090521      4.774988
  H      -0.611038      3.972650      5.003556
  H      -1.004032      4.729482      6.547905
  H       1.064427      2.856766      6.139588
  H       0.392153      3.238755      7.736773
  H       1.289897     -0.721223      4.912546
  H       1.107566      1.004531      4.544444
  H       0.422848     -0.434548      7.162910
  H       1.658856      0.840741      6.967113
  H      -2.673185      0.080152      8.939576
  H      -1.628515     -0.835781      7.838669
  H      -1.619337      2.193194      8.367815
  H      -0.383535      1.030149      8.913058
  C      -3.271181      3.696319      6.803370
  C      -3.777247      5.027960      6.257411
  O      -4.679813      4.853315      5.142413
  C      -4.199206      5.089066      3.907122
  O      -3.037361      5.354159      3.651281
  C      -5.327327      5.055224      2.895028
  N      -6.445258      4.457321      3.281987
  C      -7.504113      4.507212      2.437677
  N      -7.574655      5.147981      1.286178
  C      -6.428273      5.748329      0.858050
  C      -6.443115      6.421143     -0.389275
  C      -5.293852      7.005500     -0.872893
  C      -4.091339      6.943254     -0.128991
  C      -4.045370      6.309342      1.094833
  C      -5.214279      5.701307      1.625103
  C      -0.923962     -1.005147      3.654226
  C      -1.320093     -0.373174      2.313949
  O      -2.723042     -0.150791      2.136247
  C      -3.326452      0.653538      3.148397
  O      -3.448221     -0.047985      4.358174
  C      -4.683626      1.048609      2.551190
  N      -5.771508      0.624721      3.169715
  C      -6.963913      0.895476      2.573259
  N      -7.170901      1.492345      1.417407
  C      -6.056409      1.965620      0.778261
  C      -6.203474      2.638241     -0.459003
  C      -5.097589      3.161288     -1.095208
  C      -3.811202      3.039719     -0.519707
  C      -3.634693      2.370394      0.673572
  C      -4.751102      1.805587      1.340629
  C      -4.287644     -0.384863      6.967540
  C      -5.268831      0.144463      8.007050
  O      -5.801940      1.436941      7.608811
  C      -7.048990      1.445559      7.099458
  O      -7.739056      0.454024      6.934621
  C      -7.517223      2.855074      6.806093
  N      -6.907130      3.827389      7.470251
  C      -7.370110      5.088421      7.283058
  N      -8.375578      5.469156      6.521196
  C      -9.007334      4.485473      5.818790
  C     -10.091873      4.842975      4.980060
  C     -10.744506      3.876157      4.247036
  C     -10.332003      2.524088      4.317130
  C      -9.285650      2.142635      5.131017
  C      -8.602631      3.110532      5.912564
  H      -2.935475      3.908697      7.845122
  H      -4.120908      3.005974      6.886704
  H      -2.953078      5.689322      5.957055
  H      -4.384461      5.519574      7.029267
  H      -8.395667      3.968927      2.765613
  H      -7.381515      6.440472     -0.944637
  H      -5.305153      7.515543     -1.837828
  H      -3.187402      7.404700     -0.530088
  H      -3.120885      6.258137      1.664260
  H      -1.704001     -1.736334      3.920989
  H       0.018202     -1.556599      3.487402
  H      -1.063735     -1.075367      1.507132
  H      -0.756951      0.562545      2.152630
  H      -7.848432      0.547331      3.114772
  H      -7.209430      2.749507     -0.865056
  H      -5.214240      3.693441     -2.040678
  H      -2.953188      3.485689     -1.025052
  H      -2.648178      2.283142      1.126135
  H      -4.772527     -0.392401      5.983876
  H      -4.066905     -1.439416      7.232419
  H      -6.099288     -0.562043      8.134021
  H      -4.790147      0.331301      8.978420
  H      -6.850324      5.871022      7.844567
  H     -10.373426      5.895331      4.932050
  H     -11.574866      4.152355      3.595211
  H     -10.846384      1.774301      3.714279
  H      -8.982035      1.100831      5.193781
  N      -2.531874      1.776365      3.564378
96
Coordinates from ORCA-job orca E -6651.194978465686
  N      -2.213624      3.072506      6.053219
  Mo     -2.162038      1.215220      5.293545
  N      -3.056576      0.377623      6.880851
  C      -2.131527      0.138776      7.986108
  C      -1.106390      1.255194      8.117064
  N      -0.381046      1.477338      6.836314
  C       0.137290      2.863289      6.731903
  C      -0.932776      3.750507      6.045804
  C       0.677056      0.465200      6.607534
  C       0.669473      0.167760      5.125087
  N      -0.716539     -0.079464      4.761485
  H      -0.613773      3.974718      5.013238
  H      -1.007637      4.721448      6.561888
  H       1.059590      2.846678      6.137017
  H       0.397249      3.230685      7.737575
  H       1.288669     -0.719772      4.911358
  H       1.116632      1.008680      4.553179
  H       0.407537     -0.446615      7.156336
  H       1.651330      0.823395      6.978550
  H      -2.674262      0.077933      8.946870
  H      -1.626090     -0.841263      7.852845
  H      -1.620084      2.189011      8.373392
  H      -0.381626      1.029224      8.919256
  C      -3.278063      3.691596      6.802305
  C      -3.776441      5.027267      6.260185
  O      -4.676762      4.858243      5.141846
  C      -4.190293      5.091094      3.907860
  O      -3.026589      5.351871      3.656077
  C      -5.315264      5.064373      2.892176
  N      -6.440041      4.479110      3.277904
  C      -7.495351      4.534763      2.429778
  N      -7.555788      5.170394      1.275136
  C      -6.402728      5.759005      0.848646
  C      -6.407856      6.427542     -0.400979
  C      -5.252372      7.001327     -0.882202
  C      -4.053178      6.932161     -0.133758
  C      -4.016398      6.301282      1.091893
  C      -5.191996      5.704455      1.620006
  C      -0.913435     -0.973934      3.620842
  C      -1.329358     -0.309858      2.302211
  O      -2.741277     -0.145287      2.143040
  C      -3.346882      0.662871      3.155074
  O      -3.463082     -0.043995      4.363691
  C      -4.704538      1.057387      2.562174
  N      -5.792420      0.642678      3.186956
  C      -6.985171      0.913341      2.591157
  N      -7.192806      1.499326      1.429791
  C      -6.077892      1.963099      0.784345
  C      -6.224573      2.623693     -0.459027
  C      -5.118249      3.139426     -1.100788
  C      -3.831838      3.022031     -0.524942
  C      -3.655720      2.362681      0.674068
  C      -4.772382      1.805354      1.346252
  C      -4.282383     -0.393676      6.978076
  C      -5.263267      0.142491      8.013872
  O      -5.795615      1.432368      7.605551
  C      -7.050299      1.441745      7.115784
  O      -7.750269      0.453274      6.975782
  C      -7.512710      2.849152      6.805259
  N      -6.895288      3.827918      7.452376
  C      -7.355366      5.087891      7.250911
  N      -8.366054      5.461183      6.492527
  C      -9.004913      4.470230      5.806826
  C     -10.094518      4.819083      4.971185
  C     -10.751874      3.844539      4.252591
  C     -10.339832      2.493082      4.335064
  C      -9.289639      2.119922      5.147824
  C      -8.601870      3.096084      5.914271
  H      -2.950249      3.896018      7.848015
  H      -4.130785      3.003729      6.874455
  H      -2.950026      5.687719      5.964223
  H      -4.384165      5.517829      7.032360
  H      -8.392956      4.006295      2.756547
  H      -7.344193      6.452362     -0.959445
  H      -5.256046      7.508497     -1.848625
  H      -3.144419      7.385252     -0.533275
  H      -3.094569      6.245064      1.665100
  H      -1.690338     -1.712183      3.877187
  H       0.029694     -1.518300      3.439519
  H      -1.037784     -0.959455      1.464223
  H      -0.816402      0.660488      2.190143
  H      -7.869980      0.574668      3.137783
  H      -7.229911      2.733199     -0.866693
  H      -5.235083      3.662445     -2.051228
  H      -2.973913      3.462867     -1.034719
  H      -2.669024      2.278598      1.126906
  H      -4.768115     -0.407300      5.994865
  H      -4.060589     -1.446150      7.249417
  H      -6.094589     -0.562181      8.144972
  H      -4.785326      0.335946      8.984363
  H      -6.827487      5.876174      7.796554
  H     -10.375577      5.870957      4.912686
  H     -11.585754      4.114055      3.602603
  H     -10.857836      1.737369      3.742951
  H      -8.987011      1.078407      5.220994
  N      -2.555192      1.784845      3.571634
96
Coordinates from ORCA-job orca E -6651.194954881919
  N      -2.201857      3.069657      6.047222
  Mo     -2.156335      1.209405      5.296531
  N      -3.056466      0.379235      6.887059
  C      -2.136786      0.145016      7.996575
  C      -1.109405      1.258587      8.124126
  N      -0.378771      1.471443      6.844967
  C       0.144241      2.855218      6.736910
  C      -0.916707      3.740253      6.035437
  C       0.674028      0.452634      6.622959
  C       0.671488      0.143099      5.142720
  N      -0.715395     -0.092546      4.770682
  H      -0.593609      3.946592      5.000286
  H      -0.988232      4.719433      6.536355
  H       1.072992      2.832851      6.152139
  H       0.393291      3.228885      7.743166
  H       1.281859     -0.753480      4.941741
  H       1.131629      0.973255      4.564918
  H       0.397144     -0.455103      7.175365
  H       1.648668      0.806922      6.997352
  H      -2.683316      0.091000      8.955838
  H      -1.633373     -0.837758      7.872730
  H      -1.621622      2.195652      8.372406
  H      -0.388690      1.035608      8.931135
  C      -3.264537      3.693460      6.796133
  C      -3.766218      5.027588      6.248958
  O      -4.677749      4.862186      5.140036
  C      -4.204524      5.095506      3.901834
  O      -3.042951      5.354143      3.639185
  C      -5.336619      5.060721      2.894339
  N      -6.453490      4.458992      3.281281
  C      -7.513709      4.507319      2.438278
  N      -7.586419      5.147716      1.286473
  C      -6.441603      5.750489      0.857685
  C      -6.458504      6.420770     -0.390828
  C      -5.310417      7.005641     -0.876993
  C      -4.107243      6.946495     -0.133758
  C      -4.060190      6.316649      1.092185
  C      -5.227037      5.707261      1.624462
  C      -0.909455     -0.985397      3.627165
  C      -1.319069     -0.316690      2.310588
  O      -2.733495     -0.153551      2.146270
  C      -3.342111      0.658339      3.157048
  O      -3.463493     -0.043335      4.368979
  C      -4.695522      1.052455      2.552524
  N      -5.787757      0.633247      3.166284
  C      -6.976314      0.915973      2.567388
  N      -7.176515      1.518670      1.413301
  C      -6.056473      1.984666      0.777411
  C      -6.196489      2.663942     -0.457383
  C      -5.084697      3.177347     -1.091556
  C      -3.799948      3.041390     -0.515217
  C      -3.631484      2.368430      0.677389
  C      -4.753863      1.812107      1.342105
  C      -4.281406     -0.392928      6.977790
  C      -5.266514      0.137792      8.012611
  O      -5.799897      1.426654      7.604275
  C      -7.056203      1.437895      7.118318
  O      -7.761174      0.451662      6.988815
  C      -7.508901      2.845943      6.796482
  N      -6.870392      3.825871      7.421291
  C      -7.312465      5.089304      7.203676
  N      -8.322637      5.466581      6.445955
  C      -8.983530      4.474217      5.783086
  C     -10.069926      4.827567      4.944863
  C     -10.748035      3.852445      4.246532
  C     -10.362515      2.494873      4.354857
  C      -9.316008      2.117211      5.170484
  C      -8.604297      3.094952      5.913377
  H      -2.935890      3.904335      7.840615
  H      -4.116116      3.004731      6.872684
  H      -2.940026      5.683186      5.941320
  H      -4.365737      5.523346      7.024658
  H      -8.405210      3.969270      2.767665
  H      -7.397369      6.436838     -0.945941
  H      -5.322971      7.513098     -1.843531
  H      -3.204083      7.408475     -0.536524
  H      -3.134904      6.267284      1.660838
  H      -1.694642     -1.716949      3.880300
  H       0.029686     -1.538127      3.453079
  H      -1.021570     -0.958806      1.469430
  H      -0.812024      0.658382      2.209927
  H      -7.864738      0.575556      3.108009
  H      -7.201543      2.787727     -0.862615
  H      -5.195661      3.714273     -2.035296
  H      -2.936607      3.479952     -1.018435
  H      -2.646349      2.272578      1.131375
  H      -4.763924     -0.404347      5.992939
  H      -4.061038     -1.446614      7.247004
  H      -6.095298     -0.570782      8.139910
  H      -4.791619      0.331489      8.984591
  H      -6.766205      5.878597      7.730382
  H     -10.330878      5.883695      4.867040
  H     -11.578865      4.125701      3.593667
  H     -10.898185      1.737107      3.780807
  H      -9.031938      1.071866      5.261567
  N      -2.548703      1.783585      3.575484
96
Coordinates from ORCA-job orca E -6651.195073533569
  N      -2.205310      3.076607      6.058544
  Mo     -2.163457      1.218654      5.299471
  N      -3.052687      0.375616      6.888780
  C      -2.130345      0.142097      7.996714
  C      -1.104945      1.258688      8.123109
  N      -0.381528      1.475007      6.840891
  C       0.144400      2.857589      6.734865
  C      -0.922243      3.750346      6.051270
  C       0.669180      0.455617      6.611346
  C       0.667750      0.159855      5.128323
  N      -0.718917     -0.070557      4.752629
  H      -0.603914      3.974488      5.018404
  H      -0.993909      4.721422      6.567712
  H       1.065970      2.835978      6.138943
  H       0.407003      3.224093      7.740246
  H       1.276791     -0.735991      4.920235
  H       1.130464      0.994075      4.558865
  H       0.389090     -0.456040      7.155217
  H       1.644291      0.804195      6.989811
  H      -2.675368      0.085957      8.956468
  H      -1.625484     -0.839419      7.870455
  H      -1.617721      2.194093      8.375890
  H      -0.379479      1.035232      8.925624
  C      -3.272194      3.700087      6.800871
  C      -3.765471      5.037078      6.254104
  O      -4.668219      4.873412      5.137936
  C      -4.184440      5.103026      3.903385
  O      -3.019488      5.357196      3.650150
  C      -5.309761      5.078203      2.888543
  N      -6.439125      4.500513      3.274989
  C      -7.493142      4.557978      2.425328
  N      -7.548368      5.188277      1.266942
  C      -6.391273      5.767905      0.839514
  C      -6.390866      6.428839     -0.414093
  C      -5.231297      6.992088     -0.898283
  C      -4.033187      6.919355     -0.148195
  C      -4.002174      6.296650      1.081863
  C      -5.181627      5.710897      1.613200
  C      -0.916703     -0.961525      3.607364
  C      -1.337829     -0.291238      2.295347
  O      -2.753382     -0.123467      2.145577
  C      -3.360540      0.678786      3.163843
  O      -3.473264     -0.032078      4.370817
  C      -4.717425      1.073527      2.568759
  N      -5.806177      0.662504      3.194512
  C      -6.998241      0.937595      2.598848
  N      -7.204557      1.522311      1.436900
  C      -6.088642      1.981260      0.789026
  C      -6.235126      2.639823     -0.456071
  C      -5.127758      3.149939     -1.100212
  C      -3.841133      3.030379     -0.524736
  C      -3.665844      2.374259      0.675994
  C      -4.783364      1.820644      1.351070
  C      -4.275584     -0.399813      6.983586
  C      -5.261229      0.130801      8.018252
  O      -5.797192      1.417074      7.606155
  C      -7.058597      1.424779      7.133450
  O      -7.763853      0.437299      7.016197
  C      -7.518212      2.829965      6.810324
  N      -6.892127      3.813938      7.441461
  C      -7.345630      5.073661      7.224985
  N      -8.358109      5.442784      6.466733
  C      -9.005523      4.446315      5.797047
  C     -10.094106      4.790346      4.958005
  C     -10.756451      3.810449      4.251290
  C     -10.352836      2.457558      4.351600
  C      -9.305051      2.088728      5.169395
  C      -8.610161      3.071251      5.921386
  H      -2.950900      3.906495      7.848245
  H      -4.126557      3.014033      6.869243
  H      -2.934969      5.690963      5.954629
  H      -4.370078      5.533058      7.025487
  H      -8.394685      4.036945      2.753511
  H      -7.326571      6.455923     -0.973807
  H      -5.230894      7.493189     -1.868032
  H      -3.120751      7.363387     -0.549858
  H      -3.081126      6.237422      1.656103
  H      -1.697498     -1.695989      3.864794
  H       0.022852     -1.510800      3.424999
  H      -1.046465     -0.928827      1.448364
  H      -0.831638      0.684118      2.197218
  H      -7.883836      0.603371      3.147489
  H      -7.241215      2.751754     -0.861785
  H      -5.244317      3.671249     -2.051827
  H      -2.981597      3.466968     -1.035800
  H      -2.678874      2.289606      1.127760
  H      -4.759769     -0.415245      5.999663
  H      -4.050575     -1.451720      7.255514
  H      -6.088776     -0.578612      8.147967
  H      -4.785935      0.326731      8.989595
  H      -6.807991      5.866766      7.754325
  H     -10.369131      5.843116      4.885497
  H     -11.588809      4.076527      3.597642
  H     -10.875533      1.696916      3.769749
  H      -9.007611      1.046645      5.255427
  N      -2.570537      1.802922      3.584464
96
Coordinates from ORCA-job orca E -6651.194546203555
  N      -2.216544      3.069422      6.065356
  Mo     -2.162341      1.212233      5.301836
  N      -3.049886      0.358275      6.884968
  C      -2.130913      0.131040      7.997242
  C      -1.112206      1.255443      8.125998
  N      -0.388104      1.476529      6.845163
  C       0.133808      2.860654      6.741530
  C      -0.939939      3.754732      6.069644
  C       0.668209      0.461803      6.618221
  C       0.678054      0.175759      5.133616
  N      -0.704726     -0.058509      4.747027
  H      -0.622685      3.999359      5.041124
  H      -1.020396      4.716629      6.601762
  H       1.051417      2.844228      6.139402
  H       0.402635      3.222139      7.747042
  H       1.292270     -0.716098      4.923636
  H       1.141635      1.015896      4.573876
  H       0.387442     -0.453769      7.154643
  H       1.639233      0.812361      7.005388
  H      -2.679600      0.073628      8.954576
  H      -1.620537     -0.847917      7.874191
  H      -1.631101      2.187450      8.378153
  H      -0.386079      1.036121      8.928994
  C      -3.292438      3.683043      6.802930
  C      -3.787870      5.022615      6.263833
  O      -4.691718      4.864219      5.148429
  C      -4.211887      5.102422      3.914862
  O      -3.045990      5.353186      3.660409
  C      -5.343613      5.107891      2.907248
  N      -6.487595      4.568133      3.305057
  C      -7.546702      4.658240      2.464848
  N      -7.592518      5.289969      1.306329
  C      -6.421604      5.832658      0.868417
  C      -6.412510      6.495779     -0.384142
  C      -5.240973      7.024586     -0.878283
  C      -4.038627      6.913526     -0.139607
  C      -4.014854      6.286311      1.088325
  C      -5.206900      5.736635      1.630628
  C      -0.893378     -0.947631      3.598758
  C      -1.320548     -0.276643      2.288476
  O      -2.737155     -0.117615      2.143921
  C      -3.352348      0.669146      3.164023
  O      -3.457520     -0.049005      4.366143
  C      -4.711391      1.058659      2.570471
  N      -5.797710      0.657123      3.206534
  C      -6.991738      0.916660      2.607553
  N      -7.201140      1.475425      1.433934
  C      -6.088559      1.925855      0.775102
  C      -6.238716      2.553635     -0.485557
  C      -5.134755      3.057311     -1.139716
  C      -3.847927      2.961451     -0.559994
  C      -3.668357      2.332669      0.654121
  C      -4.782196      1.784464      1.340291
  C      -4.273828     -0.415338      6.980257
  C      -5.259167      0.121723      8.012600
  O      -5.783734      1.411558      7.597525
  C      -7.048369      1.430395      7.133521
  O      -7.764228      0.449714      7.024620
  C      -7.496407      2.838038      6.804979
  N      -6.869896      3.819652      7.440132
  C      -7.317179      5.081266      7.220026
  N      -8.323447      5.454100      6.455629
  C      -8.970020      4.460443      5.781330
  C     -10.053012      4.807966      4.936594
  C     -10.715185      3.829821      4.227366
  C     -10.317879      2.475304      4.331043
  C      -9.276340      2.103111      5.154994
  C      -8.581223      3.083871      5.908953
  H      -2.977759      3.884264      7.853061
  H      -4.144617      2.993313      6.863735
  H      -2.957310      5.678230      5.968600
  H      -4.392597      5.514475      7.037419
  H      -8.461257      4.166376      2.801432
  H      -7.352295      6.553138     -0.934502
  H      -5.234634      7.528264     -1.846569
  H      -3.116698      7.329563     -0.549316
  H      -3.090930      6.198149      1.653839
  H      -1.663494     -1.694844      3.851562
  H       0.054019     -1.482509      3.413819
  H      -1.031003     -0.911767      1.438987
  H      -0.815790      0.699532      2.189777
  H      -7.875556      0.590914      3.163581
  H      -7.245053      2.647811     -0.895184
  H      -5.254469      3.554873     -2.103458
  H      -2.991152      3.393736     -1.079126
  H      -2.680828      2.264856      1.107268
  H      -4.757213     -0.432634      5.996223
  H      -4.050291     -1.466659      7.256360
  H      -6.091816     -0.581741      8.140920
  H      -4.784672      0.313315      8.985209
  H      -6.781689      5.872329      7.754109
  H     -10.324325      5.861471      4.862051
  H     -11.543335      4.098433      3.569519
  H     -10.840586      1.716460      3.747036
  H      -8.984647      1.059746      5.245284
  N      -2.569929      1.795022      3.585610
96
Coordinates from ORCA-job orca E -6651.194849516784
  N      -2.251482      3.068226      6.073114
  Mo     -2.172641      1.218881      5.291801
  N      -3.058317      0.339110      6.860841
  C      -2.143235      0.108301      7.976876
  C      -1.136635      1.241309      8.122583
  N      -0.409907      1.484472      6.847108
  C       0.098813      2.874461      6.761091
  C      -0.982573      3.766905      6.098849
  C       0.657587      0.483029      6.615718
  C       0.681193      0.218232      5.127921
  N      -0.694848     -0.023225      4.726426
  H      -0.660784      4.034080      5.077317
  H      -1.077005      4.717904      6.648165
  H       1.017338      2.873957      6.160346
  H       0.363155      3.225974      7.771258
  H       1.305273     -0.664999      4.910306
  H       1.141404      1.070286      4.584104
  H       0.381262     -0.442224      7.137442
  H       1.622149      0.837473      7.014923
  H      -2.697574      0.038522      8.930153
  H      -1.624449     -0.865016      7.848291
  H      -1.666739      2.164653      8.382802
  H      -0.411492      1.021117      8.926037
  C      -3.345115      3.665927      6.795901
  C      -3.844901      5.002828      6.257548
  O      -4.721789      4.835729      5.120878
  C      -4.216508      5.089341      3.899228
  O      -3.050633      5.365597      3.672767
  C      -5.320329      5.059733      2.861680
  N      -6.462912      4.503612      3.237864
  C      -7.500963      4.560766      2.369742
  N      -7.528753      5.174252      1.201586
  C      -6.357560      5.732906      0.785273
  C      -6.328673      6.377363     -0.476727
  C      -5.155198      6.921653     -0.948301
  C      -3.970651      6.845018     -0.177596
  C      -3.966550      6.236365      1.059673
  C      -5.161850      5.672109      1.579585
  C      -0.863218     -0.895675      3.564238
  C      -1.296763     -0.210466      2.262072
  O      -2.713739     -0.070655      2.116695
  C      -3.348913      0.687729      3.145543
  O      -3.447181     -0.049871      4.335113
  C      -4.711743      1.061416      2.551686
  N      -5.794320      0.631241      3.175835
  C      -6.989636      0.875284      2.572551
  N      -7.202447      1.446676      1.405438
  C      -6.094192      1.927151      0.761240
  C      -6.248107      2.568330     -0.491235
  C      -5.150045      3.103386     -1.131109
  C      -3.865999      3.025725     -0.543689
  C      -3.682382      2.383219      0.663165
  C      -4.789168      1.803071      1.332449
  C      -4.282126     -0.435340      6.952298
  C      -5.260502      0.094950      7.993979
  O      -5.776749      1.394856      7.600264
  C      -7.047864      1.433800      7.155934
  O      -7.776784      0.463046      7.043353
  C      -7.487961      2.850962      6.861501
  N      -6.851619      3.814787      7.513048
  C      -7.299338      5.082108      7.329451
  N      -8.313534      5.475471      6.585959
  C      -8.969632      4.500022      5.894809
  C     -10.063115      4.868918      5.073177
  C     -10.737556      3.908261      4.351516
  C     -10.343116      2.550786      4.420239
  C      -9.291619      2.158001      5.221549
  C      -8.583107      3.120313      5.985968
  H      -3.049829      3.861296      7.852680
  H      -4.191842      2.967316      6.836889
  H      -3.017089      5.671083      5.984204
  H      -4.471372      5.482071      7.021634
  H      -8.414990      4.057647      2.690442
  H      -7.254761      6.408134     -1.051522
  H      -5.133214      7.411027     -1.923427
  H      -3.046786      7.272690     -0.570068
  H      -3.056270      6.174475      1.650184
  H      -1.620091     -1.660810      3.802369
  H       0.094891     -1.409755      3.374738
  H      -0.996978     -0.828175      1.404121
  H      -0.805440      0.774284      2.178570
  H      -7.870577      0.526658      3.117767
  H      -7.252461      2.647635     -0.907858
  H      -5.273401      3.610951     -2.088904
  H      -3.015073      3.482714     -1.050609
  H      -2.696895      2.329107      1.122815
  H      -4.769388     -0.441419      5.969892
  H      -4.058261     -1.489054      7.217010
  H      -6.098230     -0.603395      8.116498
  H      -4.780810      0.268894      8.967509
  H      -6.759254      5.857780      7.880518
  H     -10.333122      5.924113      5.026325
  H     -11.573866      4.193266      3.711530
  H     -10.876555      1.806630      3.827473
  H      -9.003044      1.111761      5.287038
  N      -2.580355      1.814821      3.580117
96
Coordinates from ORCA-job orca E -6651.192460571234
  N      -2.206660      3.091882      6.090886
  Mo     -2.186338      1.237881      5.319525
  N      -3.038730      0.380018      6.919689
  C      -2.095438      0.143933      8.011214
  C      -1.066541      1.257745      8.120451
  N      -0.371215      1.477657      6.822813
  C       0.158988      2.857742      6.713429
  C      -0.921850      3.761765      6.068815
  C       0.668989      0.455004      6.563979
  C       0.639787      0.176250      5.077989
  N      -0.753017     -0.040761      4.721936
  H      -0.623476      4.002732      5.033632
  H      -0.980236      4.724002      6.603415
  H       1.062763      2.835639      6.091116
  H       0.452874      3.214557      7.713616
  H       1.239166     -0.721381      4.850059
  H       1.098715      1.013377      4.509903
  H       0.392589     -0.460772      7.102780
  H       1.652671      0.793497      6.928756
  H      -2.622505      0.086969      8.980854
  H      -1.594367     -0.837444      7.873977
  H      -1.572913      2.192497      8.388224
  H      -0.323975      1.030325      8.905858
  C      -3.267127      3.722449      6.834372
  C      -3.747324      5.064163      6.290914
  O      -4.634167      4.903850      5.159751
  C      -4.128852      5.143385      3.933750
  O      -2.963070      5.413401      3.702649
  C      -5.232726      5.105539      2.895444
  N      -6.368418      4.532318      3.266817
  C      -7.404282      4.575527      2.395139
  N      -7.435831      5.185802      1.226230
  C      -6.270674      5.759248      0.813033
  C      -6.244580      6.397677     -0.451904
  C      -5.075366      6.952230     -0.921658
  C      -3.893110      6.892447     -0.146320
  C      -3.887291      6.292278      1.095048
  C      -5.077947      5.716923      1.612527
  C      -0.974811     -0.921356      3.574420
  C      -1.437344     -0.244311      2.278383
  O      -2.855472     -0.082980      2.170791
  C      -3.437185      0.713321      3.210296
  O      -3.518849     -0.007656      4.412366
  C      -4.812020      1.108688      2.659609
  N      -5.879723      0.697653      3.321370
  C      -7.092017      0.985046      2.774256
  N      -7.337860      1.586455      1.628016
  C      -6.242870      2.045969      0.945516
  C      -6.431032      2.722116     -0.283355
  C      -5.344913      3.232523     -0.963738
  C      -4.038879      3.096748     -0.439378
  C      -3.823738      2.424621      0.746704
  C      -4.918433      1.869079      1.454403
  C      -4.254179     -0.406111      7.032586
  C      -5.245624      0.129735      8.057593
  O      -5.794326      1.401864      7.619944
  C      -7.053161      1.389022      7.140864
  O      -7.749398      0.393775      7.034704
  C      -7.511498      2.780150      6.762750
  N      -6.913806      3.785709      7.385620
  C      -7.366564      5.034973      7.115695
  N      -8.351808      5.374820      6.309231
  C      -8.968229      4.354582      5.646019
  C     -10.025394      4.665655      4.755750
  C     -10.653203      3.660411      4.052974
  C     -10.242953      2.314563      4.206431
  C      -9.224796      1.977922      5.074032
  C      -8.569457      2.986969      5.825956
  H      -2.945155      3.920323      7.883217
  H      -4.127536      3.044158      6.898398
  H      -2.911359      5.716873      6.004608
  H      -4.359392      5.559069      7.057756
  H      -8.312136      4.058723      2.712572
  H      -7.168419      6.413980     -1.031085
  H      -5.054496      7.435566     -1.899959
  H      -2.972641      7.328719     -0.537525
  H      -2.978298      6.242806      1.689068
  H      -1.741621     -1.664883      3.846825
  H      -0.035749     -1.460858      3.361857
  H      -1.168998     -0.875875      1.419925
  H      -0.938368      0.733607      2.169991
  H      -7.958695      0.645854      3.349734
  H      -7.449915      2.847699     -0.649836
  H      -5.493726      3.766356     -1.903590
  H      -3.196699      3.534560     -0.977032
  H      -2.821402      2.328628      1.161003
  H      -4.740669     -0.439701      6.049777
  H      -4.017333     -1.451458      7.317075
  H      -6.067040     -0.585038      8.196192
  H      -4.775531      0.345939      9.027278
  H      -6.847872      5.846482      7.636015
  H     -10.304720      5.713424      4.642076
  H     -11.461142      3.900793      3.360256
  H     -10.736759      1.533926      3.626130
  H      -8.922318      0.941283      5.200330
  N      -2.640413      1.842611      3.623974
96
Coordinates from ORCA-job orca E -6651.194003838058
  N      -2.182964      3.081604      6.052507
  Mo     -2.147079      1.218714      5.303557
  N      -3.045937      0.383168      6.892185
  C      -2.131644      0.159006      8.008341
  C      -1.104805      1.273256      8.130823
  N      -0.372616      1.476082      6.850776
  C       0.162379      2.853980      6.737978
  C      -0.896371      3.749536      6.048785
  C       0.671677      0.447641      6.633023
  C       0.681285      0.140703      5.152178
  N      -0.704360     -0.074542      4.761635
  H      -0.573408      3.969572      5.016122
  H      -0.966699      4.722072      6.563036
  H       1.085428      2.822238      6.144623
  H       0.424160      3.224924      7.742207
  H       1.280224     -0.765285      4.959117
  H       1.161572      0.963575      4.579644
  H       0.378859     -0.459332      7.178724
  H       1.645922      0.790298      7.019858
  H      -2.682257      0.112282      8.965530
  H      -1.627198     -0.824708      7.896047
  H      -1.617349      2.212259      8.372197
  H      -0.384732      1.054806      8.939963
  C      -3.252273      3.714672      6.784355
  C      -3.740460      5.053794      6.233272
  O      -4.641326      4.901591      5.114634
  C      -4.164211      5.167330      3.885375
  O      -3.007010      5.459380      3.638979
  C      -5.287464      5.131128      2.867666
  N      -6.403578      4.517577      3.240372
  C      -7.456746      4.561393      2.388585
  N      -7.524110      5.205903      1.238205
  C      -6.379979      5.819296      0.822944
  C      -6.390306      6.491447     -0.424666
  C      -5.241402      7.082678     -0.901185
  C      -4.043750      7.027172     -0.148639
  C      -4.003786      6.397375      1.077668
  C      -5.171565      5.782430      1.600772
  C      -0.896728     -0.975299      3.622824
  C      -1.319214     -0.320185      2.305198
  O      -2.736832     -0.163614      2.153613
  C      -3.338780      0.658557      3.161564
  O      -3.457571     -0.033949      4.378636
  C      -4.695247      1.043806      2.556657
  N      -5.782296      0.643891      3.191966
  C      -6.976487      0.919263      2.601023
  N      -7.187150      1.496896      1.435882
  C      -6.071938      1.940611      0.774817
  C      -6.223669      2.586555     -0.477033
  C      -5.116140      3.069210     -1.142130
  C      -3.824760      2.939274     -0.578823
  C      -3.645686      2.302790      0.632088
  C      -4.763052      1.773322      1.327555
  C      -4.264716     -0.401409      6.971031
  C      -5.276711      0.111682      7.990138
  O      -5.829154      1.390053      7.576022
  C      -7.093045      1.390359      7.108129
  O      -7.795985      0.400388      6.999791
  C      -7.563812      2.798911      6.814127
  N      -6.920554      3.771278      7.445711
  C      -7.368969      5.036249      7.254930
  N      -8.390564      5.422890      6.517413
  C      -9.058511      4.438809      5.848806
  C     -10.156997      4.802803      5.030986
  C     -10.839284      3.838076      4.322484
  C     -10.444587      2.480820      4.397682
  C      -9.385765      2.092503      5.192269
  C      -8.671468      3.058602      5.948515
  H      -2.937653      3.923853      7.833812
  H      -4.107522      3.031507      6.850547
  H      -2.906419      5.704711      5.936545
  H      -4.346601      5.550488      7.004217
  H      -8.346088      4.011605      2.707015
  H      -7.324592      6.502338     -0.988106
  H      -5.248652      7.590915     -1.867679
  H      -3.138948      7.492774     -0.544166
  H      -3.082547      6.350677      1.653244
  H      -1.675675     -1.711862      3.883461
  H       0.045450     -1.522746      3.449979
  H      -1.029768     -0.968214      1.465841
  H      -0.816546      0.655866      2.193000
  H      -7.859528      0.585955      3.156851
  H      -7.233761      2.708076     -0.870730
  H      -5.235552      3.578234     -2.100466
  H      -2.963929      3.354780     -1.105836
  H      -2.655213      2.213219      1.075319
  H      -4.732111     -0.423174      5.978725
  H      -4.034556     -1.451645      7.246335
  H      -6.093707     -0.612830      8.103756
  H      -4.821128      0.310751      8.970263
  H      -6.807246      5.819890      7.775401
  H     -10.423803      5.859224      4.976412
  H     -11.679547      4.120045      3.685044
  H     -10.983473      1.731491      3.815117
  H      -9.094581      1.047315      5.258035
  N      -2.556189      1.812475      3.592545
96
Coordinates from ORCA-job orca E -6651.193945648884
  N      -2.216726      3.068967      6.061722
  Mo     -2.167323      1.214645      5.290428
  N      -3.064126      0.359629      6.868450
  C      -2.151565      0.125847      7.985260
  C      -1.127626      1.244190      8.119268
  N      -0.398536      1.465037      6.841593
  C       0.130235      2.847012      6.745092
  C      -0.938350      3.750721      6.076926
  C       0.653813      0.446331      6.617251
  C       0.672689      0.170049      5.132081
  N      -0.707245     -0.050370      4.730918
  H      -0.616347      4.004212      5.051986
  H      -1.017482      4.707489      6.618632
  H       1.049351      2.829186      6.145437
  H       0.398186      3.201721      7.753261
  H       1.281500     -0.725400      4.921575
  H       1.147775      1.009864      4.582018
  H       0.364110     -0.470960      7.145697
  H       1.623628      0.789557      7.013963
  H      -2.705831      0.073767      8.939936
  H      -1.648557     -0.857157      7.866207
  H      -1.643629      2.177975      8.370422
  H      -0.405390      1.021094      8.924612
  C      -3.294777      3.680372      6.796673
  C      -3.787455      5.020981      6.263067
  O      -4.688100      4.861422      5.145346
  C      -4.203055      5.106608      3.915093
  O      -3.036290      5.359636      3.666337
  C      -5.324157      5.083740      2.896743
  N      -6.461951      4.525896      3.286915
  C      -7.513062      4.588871      2.434712
  N      -7.556186      5.208187      1.269380
  C      -6.390015      5.767541      0.838809
  C      -6.377100      6.417237     -0.420950
  C      -5.209667      6.964344     -0.905558
  C      -4.014767      6.885560     -0.150519
  C      -3.994947      6.270432      1.083570
  C      -5.183481      5.703110      1.616297
  C      -0.885322     -0.919866      3.569384
  C      -1.306689     -0.220560      2.272294
  O      -2.722563     -0.066308      2.128018
  C      -3.350014      0.698392      3.154548
  O      -3.458728     -0.039018      4.343034
  C      -4.706508      1.083169      2.552227
  N      -5.795534      0.657253      3.167543
  C      -6.984009      0.900377      2.550824
  N      -7.185376      1.462578      1.377852
  C      -6.070784      1.935416      0.740431
  C      -6.213170      2.559806     -0.521903
  C      -5.108954      3.087765     -1.156902
  C      -3.830471      3.017541     -0.555300
  C      -3.658134      2.388575      0.660410
  C      -4.771755      1.817550      1.327047
  C      -4.289771     -0.409970      6.966220
  C      -5.261706      0.130178      8.009265
  O      -5.786927      1.424316      7.608530
  C      -7.064007      1.453041      7.181014
  O      -7.784102      0.475235      7.073284
  C      -7.511428      2.861365      6.853446
  N      -6.880891      3.847173      7.478391
  C      -7.334471      5.106827      7.256242
  N      -8.344466      5.474069      6.493710
  C      -8.993680      4.475582      5.829707
  C     -10.079448      4.815581      4.985610
  C     -10.749045      3.830012      4.293550
  C     -10.360234      2.474910      4.418706
  C      -9.315721      2.110754      5.242146
  C      -8.607778      3.100122      5.971297
  H      -2.981806      3.876274      7.848329
  H      -4.148841      2.990466      6.852790
  H      -2.956112      5.677127      5.971935
  H      -4.392085      5.510571      7.036917
  H      -8.424092      4.087504      2.767182
  H      -7.310671      6.450863     -0.983503
  H      -5.200818      7.458187     -1.878717
  H      -3.096246      7.316136     -0.552500
  H      -3.077150      6.205703      1.662057
  H      -1.654875     -1.674101      3.803281
  H       0.065113     -1.447792      3.380269
  H      -1.012446     -0.835145      1.410109
  H      -0.805425      0.760178      2.197147
  H      -7.870403      0.563605      3.092047
  H      -7.214283      2.628442     -0.950292
  H      -5.222336      3.582234     -2.122949
  H      -2.973749      3.466166     -1.060318
  H      -2.676412      2.337900      1.128515
  H      -4.779547     -0.422596      5.985546
  H      -4.068738     -1.462364      7.239466
  H      -6.095488     -0.570396      8.146345
  H      -4.774230      0.315481      8.977019
  H      -6.808809      5.900424      7.794963
  H     -10.347918      5.868739      4.898646
  H     -11.579739      4.092425      3.636648
  H     -10.892127      1.709482      3.852063
  H      -9.030175      1.067057      5.350282
  N      -2.575880      1.792094      3.571002
96
Coordinates from ORCA-job orca E -6651.194856971838
  N      -2.225201      3.080611      6.086346
  Mo     -2.163113      1.235328      5.293875
  N      -3.053275      0.357264      6.861522
  C      -2.139192      0.117682      7.976820
  C      -1.122470      1.240829      8.123313
  N      -0.395746      1.480052      6.847036
  C       0.125475      2.865530      6.763679
  C      -0.951303      3.770351      6.111097
  C       0.662129      0.469875      6.610479
  C       0.683070      0.211098      5.121439
  N      -0.695395     -0.013496      4.717726
  H      -0.631387      4.042014      5.090197
  H      -1.036989      4.717896      6.667724
  H       1.040869      2.858463      6.158239
  H       0.398235      3.210974      7.773753
  H       1.297557     -0.678116      4.901192
  H       1.152934      1.059839      4.580523
  H       0.376946     -0.454920      7.128334
  H       1.630148      0.813167      7.011054
  H      -2.693003      0.051626      8.930659
  H      -1.629329     -0.860168      7.847069
  H      -1.644080      2.168277      8.386060
  H      -0.398051      1.012861      8.925222
  C      -3.310684      3.683232      6.816928
  C      -3.806731      5.021187      6.280546
  O      -4.696778      4.852130      5.154442
  C      -4.197670      5.077238      3.924703
  O      -3.028564      5.326257      3.683736
  C      -5.313151      5.065619      2.899364
  N      -6.464845      4.541605      3.293512
  C      -7.510892      4.616130      2.436460
  N      -7.535668      5.216773      1.261641
  C      -6.355315      5.740993      0.826376
  C      -6.323569      6.369349     -0.443656
  C      -5.142110      6.879681     -0.933137
  C      -3.951974      6.784330     -0.173078
  C      -3.950014      6.189994      1.071190
  C      -5.153336      5.660532      1.609245
  C      -0.872390     -0.884793      3.555367
  C      -1.310137     -0.199260      2.255222
  O      -2.727158     -0.057401      2.115914
  C      -3.352313      0.711959      3.145143
  O      -3.449967     -0.022497      4.336926
  C      -4.717141      1.088008      2.555276
  N      -5.797779      0.663300      3.186528
  C      -6.995405      0.906781      2.588021
  N      -7.212789      1.468798      1.417132
  C      -6.106324      1.941839      0.764560
  C      -6.264997      2.570971     -0.493282
  C      -5.169609      3.102092     -1.141204
  C      -3.883709      3.031284     -0.556829
  C      -3.695316      2.398308      0.654518
  C      -4.799296      1.823051      1.332347
  C      -4.277648     -0.417647      6.947913
  C      -5.264375      0.109681      7.982963
  O      -5.790940      1.403222      7.582353
  C      -7.063429      1.429844      7.141435
  O      -7.785916      0.453094      7.040061
  C      -7.515679      2.842122      6.839876
  N      -6.885907      3.814262      7.485403
  C      -7.339104      5.077916      7.290589
  N      -8.349794      5.461177      6.537273
  C      -8.998917      4.477249      5.851551
  C     -10.086907      4.835928      5.018246
  C     -10.755598      3.866828      4.302710
  C     -10.360675      2.510598      4.389641
  C      -9.313490      2.127826      5.201441
  C      -8.610068      3.099273      5.959228
  H      -3.006334      3.877598      7.871395
  H      -4.160447      2.988975      6.864394
  H      -2.977695      5.682703      5.994841
  H      -4.421085      5.507677      7.049752
  H      -8.433367      4.138956      2.772095
  H      -7.254344      6.415761     -1.009724
  H      -5.118269      7.356675     -1.914321
  H      -3.022286      7.185456     -0.579510
  H      -3.035733      6.113293      1.653660
  H      -1.630917     -1.647509      3.795924
  H       0.082644     -1.402651      3.360772
  H      -1.014564     -0.818717      1.396455
  H      -0.818001      0.784235      2.168612
  H      -7.874475      0.564073      3.140025
  H      -7.270801      2.643209     -0.907943
  H      -5.296032      3.600122     -2.103628
  H      -3.034689      3.483658     -1.071073
  H      -2.708021      2.347673      1.110567
  H      -4.758941     -0.426096      5.962511
  H      -4.053684     -1.470642      7.215131
  H      -6.097223     -0.594909      8.103656
  H      -4.791116      0.290636      8.958376
  H      -6.805979      5.860143      7.839125
  H     -10.357935      5.890205      4.958564
  H     -11.587921      4.143911      3.654127
  H     -10.890133      1.759248      3.802410
  H      -9.023765      1.082845      5.279422
  N      -2.573072      1.851443      3.589980
96
Coordinates from ORCA-job orca E -6651.194657174976
  N      -2.199184      3.066925      6.050882
  Mo     -2.157064      1.201315      5.308286
  N      -3.045295      0.366124      6.902639
  C      -2.128235      0.150934      8.018981
  C      -1.104244      1.269140      8.131996
  N      -0.379160      1.469585      6.847701
  C       0.151212      2.848654      6.729058
  C      -0.916217      3.741664      6.048241
  C       0.666993      0.443186      6.630634
  C       0.677438      0.137485      5.149870
  N      -0.706834     -0.078140      4.756148
  H      -0.597168      3.969496      5.016176
  H      -0.990474      4.710912      6.568195
  H       1.069460      2.818872      6.128336
  H       0.420525      3.220648      7.730837
  H       1.277013     -0.768136      4.956964
  H       1.158410      0.960779      4.578998
  H       0.375565     -0.464311      7.175924
  H       1.640438      0.787598      7.017684
  H      -2.677236      0.110803      8.977382
  H      -1.623250     -0.832952      7.913062
  H      -1.618861      2.207219      8.371582
  H      -0.379479      1.057012      8.938430
  C      -3.275796      3.696240      6.774357
  C      -3.766036      5.032317      6.217964
  O      -4.659118      4.873442      5.092968
  C      -4.176700      5.155485      3.868577
  O      -3.024462      5.476646      3.635042
  C      -5.292236      5.119068      2.842251
  N      -6.404340      4.490950      3.200858
  C      -7.452932      4.536528      2.343845
  N      -7.520409      5.195497      1.202087
  C      -6.380385      5.825138      0.801286
  C      -6.391866      6.516268     -0.435882
  C      -5.247339      7.127056     -0.897122
  C      -4.053175      7.072936     -0.139337
  C      -4.012339      6.424992      1.077289
  C      -5.176037      5.789580      1.585102
  C      -0.895084     -0.971588      3.611516
  C      -1.330941     -0.308799      2.300956
  O      -2.750106     -0.157584      2.160817
  C      -3.358704      0.642223      3.181280
  O      -3.461237     -0.063048      4.390661
  C      -4.718774      1.031176      2.588216
  N      -5.803011      0.636086      3.231845
  C      -7.000904      0.925898      2.654820
  N      -7.217617      1.515764      1.496808
  C      -6.104849      1.955179      0.828844
  C      -6.262413      2.614763     -0.414767
  C      -5.157030      3.094967     -1.085316
  C      -3.862100      2.949523     -0.534953
  C      -3.677590      2.300124      0.668223
  C      -4.792547      1.771772      1.367225
  C      -4.265163     -0.414261      6.996423
  C      -5.265027      0.114634      8.017991
  O      -5.804813      1.394359      7.593133
  C      -7.070904      1.400701      7.132672
  O      -7.782827      0.415632      7.038218
  C      -7.529185      2.807135      6.813412
  N      -6.896395      3.786128      7.445195
  C      -7.341877      5.048755      7.231728
  N      -8.346215      5.427076      6.466648
  C      -9.000296      4.435681      5.795466
  C     -10.078852      4.789994      4.947611
  C     -10.749644      3.815839      4.240891
  C     -10.365007      2.458074      4.350440
  C      -9.325964      2.079142      5.174960
  C      -8.621102      3.056236      5.925860
  H      -2.968526      3.907715      7.825383
  H      -4.129088      3.008877      6.835736
  H      -2.932620      5.685694      5.925173
  H      -4.377264      5.528948      6.984511
  H      -8.340207      3.977948      2.650704
  H      -7.323375      6.525909     -1.003546
  H      -5.255236      7.650008     -1.855505
  H      -3.151658      7.553925     -0.523242
  H      -3.093840      6.379745      1.657079
  H      -1.664093     -1.719272      3.869424
  H       0.052400     -1.506639      3.428926
  H      -1.044299     -0.948290      1.454294
  H      -0.833620      0.670415      2.193245
  H      -7.881966      0.600202      3.218021
  H      -7.274328      2.749276     -0.797915
  H      -5.281000      3.614208     -2.037291
  H      -3.002958      3.363863     -1.065104
  H      -2.683997      2.199360      1.102175
  H      -4.740765     -0.440474      6.008214
  H      -4.037141     -1.463042      7.278338
  H      -6.088570     -0.600629      8.141591
  H      -4.802153      0.316748      8.994192
  H      -6.798195      5.837510      7.762550
  H     -10.340035      5.846110      4.869333
  H     -11.574021      4.090177      3.580169
  H     -10.895971      1.701078      3.770899
  H      -9.042053      1.033791      5.266810
  N      -2.579857      1.782173      3.595272
96
Coordinates from ORCA-job orca E -6651.195141869741
  N      -2.209541      3.075580      6.070307
  Mo     -2.162191      1.219910      5.301713
  N      -3.048550      0.361700      6.883906
  C      -2.132896      0.135516      7.999803
  C      -1.111245      1.255327      8.126922
  N      -0.387198      1.472582      6.845126
  C       0.142073      2.853383      6.742741
  C      -0.930214      3.756321      6.081513
  C       0.661971      0.451658      6.616845
  C       0.677682      0.172037      5.131353
  N      -0.704171     -0.042258      4.730733
  H      -0.612267      4.010184      5.055253
  H      -1.008263      4.712710      6.624155
  H       1.056207      2.832597      6.135522
  H       0.418598      3.210524      7.747859
  H       1.281598     -0.727416      4.923746
  H       1.156835      1.007343      4.577166
  H       0.370624     -0.464674      7.146689
  H       1.633614      0.792019      7.011738
  H      -2.683944      0.084464      8.956356
  H      -1.626612     -0.846237      7.883506
  H      -1.627888      2.189146      8.377787
  H      -0.385540      1.035324      8.930202
  C      -3.288704      3.693388      6.799086
  C      -3.775236      5.035898      6.259100
  O      -4.670716      4.884464      5.135095
  C      -4.183596      5.147203      3.908309
  O      -3.018657      5.412330      3.665786
  C      -5.300277      5.118602      2.883678
  N      -6.439042      4.560124      3.270634
  C      -7.487184      4.618798      2.414270
  N      -7.526823      5.230623      1.245323
  C      -6.359821      5.788696      0.816525
  C      -6.343063      6.427832     -0.448348
  C      -5.173850      6.969102     -0.934057
  C      -3.981745      6.894631     -0.174710
  C      -3.966273      6.292836      1.065970
  C      -5.156265      5.730874      1.599811
  C      -0.888371     -0.921285      3.574943
  C      -1.328621     -0.241607      2.274021
  O      -2.747171     -0.097345      2.139597
  C      -3.360003      0.685785      3.167339
  O      -3.459411     -0.038680      4.365161
  C      -4.722993      1.071594      2.580305
  N      -5.804211      0.660405      3.219125
  C      -7.003216      0.926512      2.633292
  N      -7.222678      1.502254      1.469148
  C      -6.114470      1.960171      0.807437
  C      -6.275600      2.606026     -0.442391
  C      -5.176523      3.114370     -1.102201
  C      -3.884404      3.006744     -0.536959
  C      -3.695094      2.363759      0.668840
  C      -4.803317      1.810021      1.358633
  C      -4.268875     -0.418768      6.974307
  C      -5.263822      0.107467      8.002275
  O      -5.800869      1.392279      7.588204
  C      -7.072717      1.406815      7.144259
  O      -7.788780      0.424918      7.047677
  C      -7.527711      2.814076      6.824317
  N      -6.897655      3.793831      7.457884
  C      -7.346811      5.055667      7.244575
  N      -8.352126      5.431470      6.479940
  C      -9.002607      4.439148      5.807047
  C     -10.083830      4.789842      4.961335
  C     -10.752164      3.813129      4.255795
  C     -10.362832      2.456702      4.364578
  C      -9.321507      2.081608      5.187625
  C      -8.618996      3.061238      5.936439
  H      -2.982062      3.890537      7.852719
  H      -4.143252      3.006282      6.851004
  H      -2.940480      5.689506      5.971321
  H      -4.383498      5.527780      7.030398
  H      -8.398061      4.115506      2.744974
  H      -7.274658      6.456250     -1.014852
  H      -5.161041      7.453529     -1.912174
  H      -3.061182      7.320100     -0.577963
  H      -3.049849      6.231666      1.647251
  H      -1.651192     -1.678238      3.822703
  H       0.062890     -1.446208      3.382196
  H      -1.038985     -0.866513      1.417404
  H      -0.835516      0.741103      2.180585
  H      -7.882179      0.591848      3.192224
  H      -7.285872      2.708555     -0.839848
  H      -5.304072      3.624516     -2.058447
  H      -3.031287      3.442089     -1.059652
  H      -2.703575      2.289108      1.112246
  H      -4.747182     -0.438103      5.987441
  H      -4.040223     -1.468990      7.249685
  H      -6.089933     -0.604798      8.125003
  H      -4.796334      0.300970      8.978068
  H      -6.808610      5.845052      7.779079
  H     -10.349590      5.844661      4.884041
  H     -11.578942      4.084315      3.597141
  H     -10.891991      1.698374      3.785537
  H      -9.035362      1.036924      5.281199
  N      -2.587443      1.816767      3.594305
96
Coordinates from ORCA-job orca E -6651.195038451087
  N      -2.229498      3.072363      6.091346
  Mo     -2.165215      1.226116      5.300563
  N      -3.050679      0.344595      6.868862
  C      -2.139592      0.112645      7.988150
  C      -1.124345      1.237885      8.129577
  N      -0.399715      1.473258      6.851537
  C       0.122902      2.857806      6.765075
  C      -0.958041      3.766404      6.123747
  C       0.656827      0.461373      6.616594
  C       0.684908      0.207233      5.127045
  N      -0.691792     -0.009397      4.713009
  H      -0.639478      4.051816      5.106107
  H      -1.047191      4.706852      6.691915
  H       1.032981      2.849742      6.151695
  H       0.405312      3.201175      7.773245
  H       1.296384     -0.684440      4.908329
  H       1.162580      1.054991      4.591557
  H       0.366344     -0.464338      7.129735
  H       1.623710      0.800879      7.023461
  H      -2.696053      0.052684      8.940897
  H      -1.629335     -0.866016      7.866520
  H      -1.647077      2.165650      8.389166
  H      -0.398445      1.014119      8.931392
  C      -3.324198      3.673437      6.809435
  C      -3.822517      5.007429      6.264707
  O      -4.702576      4.829939      5.132183
  C      -4.200814      5.076836      3.908036
  O      -3.039477      5.371553      3.681073
  C      -5.310512      5.063828      2.876173
  N      -6.454674      4.510648      3.252600
  C      -7.495746      4.578925      2.389007
  N      -7.524499      5.200624      1.225045
  C      -6.351743      5.755575      0.807927
  C      -6.323799      6.407253     -0.450432
  C      -5.149016      6.947968     -0.923103
  C      -3.961889      6.859696     -0.157512
  C      -3.956614      6.243098      1.075867
  C      -5.153415      5.683265      1.597306
  C      -0.864717     -0.874838      3.545917
  C      -1.313593     -0.183730      2.252688
  O      -2.732329     -0.048944      2.121770
  C      -3.359260      0.706913      3.158540
  O      -3.446491     -0.037220      4.344383
  C      -4.727885      1.082281      2.577384
  N      -5.804849      0.667578      3.221668
  C      -7.006733      0.914621      2.633104
  N      -7.232098      1.469973      1.460648
  C      -6.129343      1.931305      0.793630
  C      -6.296178      2.549026     -0.468891
  C      -5.203803      3.066754     -1.132407
  C      -3.913127      2.995237     -0.558799
  C      -3.717061      2.373508      0.657061
  C      -4.817644      1.809550      1.350125
  C      -4.274362     -0.430540      6.958012
  C      -5.260842      0.102735      7.990280
  O      -5.781027      1.397003      7.583824
  C      -7.058144      1.431823      7.157146
  O      -7.790169      0.461117      7.067057
  C      -7.498171      2.844486      6.841211
  N      -6.867514      3.818045      7.483945
  C      -7.312893      5.082614      7.275918
  N      -8.315035      5.465337      6.510930
  C      -8.963991      4.479473      5.827793
  C     -10.042324      4.836736      4.981453
  C     -10.710584      3.864653      4.269378
  C     -10.326061      2.506623      4.373955
  C      -9.288877      2.125376      5.198997
  C      -8.584774      3.100327      5.951343
  H      -3.030821      3.871811      7.866227
  H      -4.171362      2.975452      6.851200
  H      -2.994348      5.671895      5.983471
  H      -4.445485      5.493419      7.027214
  H      -8.411773      4.079693      2.710130
  H      -7.251807      6.446518     -1.021631
  H      -5.127959      7.443186     -1.895327
  H      -3.037024      7.284426     -0.550906
  H      -3.044652      6.172228      1.662734
  H      -1.615179     -1.646787      3.783523
  H       0.094489     -1.382031      3.344452
  H      -1.019457     -0.795636      1.388252
  H      -0.826969      0.803220      2.170586
  H      -7.882459      0.583103      3.196539
  H      -7.305564      2.624053     -0.874566
  H      -5.336547      3.556272     -2.098329
  H      -3.066411      3.438633     -1.084608
  H      -2.725933      2.322620      1.104442
  H      -4.755444     -0.443213      5.972571
  H      -4.050260     -1.482240      7.230444
  H      -6.096333     -0.598522      8.111971
  H      -4.788313      0.284329      8.966049
  H      -6.781641      5.866158      7.824421
  H     -10.306195      5.892059      4.908826
  H     -11.535241      4.140551      3.610508
  H     -10.855816      1.752772      3.790178
  H      -9.007633      1.079149      5.291667
  N      -2.587414      1.839463      3.597615
96
Coordinates from ORCA-job orca E -6651.195226012123
  N      -2.210505      3.077399      6.085095
  Mo     -2.160168      1.227366      5.302698
  N      -3.046585      0.355934      6.877066
  C      -2.135184      0.126502      7.996156
  C      -1.114071      1.246412      8.129766
  N      -0.389559      1.469995      6.849391
  C       0.141733      2.850469      6.755052
  C      -0.933568      3.762172      6.109991
  C       0.658951      0.449445      6.616747
  C       0.682867      0.186298      5.128530
  N      -0.696511     -0.020203      4.716487
  H      -0.615403      4.037513      5.089346
  H      -1.015310      4.707389      6.671433
  H       1.051325      2.832979      6.141027
  H       0.426747      3.197924      7.761182
  H       1.286019     -0.712239      4.914851
  H       1.167562      1.026392      4.586831
  H       0.362423     -0.471718      7.134991
  H       1.628990      0.783660      7.020791
  H      -2.690135      0.073540      8.950319
  H      -1.629148     -0.855177      7.879453
  H      -1.631384      2.178739      8.384540
  H      -0.388605      1.023107      8.932285
  C      -3.297608      3.688923      6.806698
  C      -3.786921      5.028266      6.263708
  O      -4.676165      4.865804      5.136276
  C      -4.182419      5.119481      3.910353
  O      -3.018241      5.394483      3.674484
  C      -5.295502      5.096984      2.881772
  N      -6.440171      4.549600      3.266614
  C      -7.484178      4.612727      2.405845
  N      -7.514843      5.221975      1.235277
  C      -6.341773      5.769126      0.808954
  C      -6.315383      6.404930     -0.457473
  C      -5.139920      6.934633     -0.940846
  C      -3.950758      6.851034     -0.177844
  C      -3.944388      6.251692      1.064060
  C      -5.141300      5.702610      1.596014
  C      -0.876008     -0.886554      3.550717
  C      -1.324291     -0.194464      2.258601
  O      -2.743709     -0.058078      2.129122
  C      -3.361478      0.708045      3.165768
  O      -3.451544     -0.030557      4.355365
  C      -4.729162      1.090468      2.586900
  N      -5.806141      0.680801      3.234069
  C      -7.008847      0.940736      2.653049
  N      -7.235695      1.505827      1.485246
  C      -6.132190      1.961163      0.814440
  C      -6.300778      2.590885     -0.442346
  C      -5.206769      3.098661     -1.110984
  C      -3.912774      3.007285     -0.547391
  C      -3.715875      2.377664      0.664301
  C      -4.818276      1.822526      1.362061
  C      -4.268102     -0.423143      6.963660
  C      -5.263778      0.104285      7.990219
  O      -5.796668      1.390880      7.576087
  C      -7.072881      1.411266      7.145372
  O      -7.796681      0.433852      7.062014
  C      -7.525092      2.819737      6.827429
  N      -6.895181      3.798357      7.462990
  C      -7.345289      5.060457      7.251745
  N      -8.350726      5.437046      6.487812
  C      -9.000049      4.445845      5.812378
  C     -10.081205      4.796916      4.966873
  C     -10.749409      3.820326      4.260959
  C     -10.361241      2.463645      4.370312
  C      -9.320412      2.088308      5.193693
  C      -8.616754      3.067999      5.940895
  H      -2.998994      3.885836      7.862529
  H      -4.149657      2.997849      6.851950
  H      -2.953791      5.684673      5.977872
  H      -4.400619      5.519519      7.030816
  H      -8.400693      4.118984      2.735229
  H      -7.244925      6.440055     -1.026803
  H      -5.119822      7.416772     -1.919868
  H      -3.025205      7.266934     -0.579454
  H      -3.030545      6.183966      1.648576
  H      -1.631586     -1.653267      3.790552
  H       0.079391     -1.400612      3.349293
  H      -1.032379     -0.807021      1.393960
  H      -0.837277      0.792325      2.176069
  H      -7.884182      0.610745      3.219475
  H      -7.312607      2.682436     -0.838624
  H      -5.340302      3.596755     -2.072614
  H      -3.064232      3.443522     -1.076590
  H      -2.722518      2.313686      1.105203
  H      -4.744623     -0.440425      5.975932
  H      -4.040874     -1.473658      7.238662
  H      -6.092174     -0.605685      8.110615
  H      -4.797680      0.294822      8.967353
  H      -6.810673      5.848635      7.791141
  H     -10.347185      5.851612      4.889974
  H     -11.576220      4.091673      3.602562
  H     -10.890927      1.705682      3.791454
  H      -9.035743      1.043309      5.288942
  N      -2.587295      1.838397      3.600062
96
Coordinates from ORCA-job orca E -6651.195232871562
  N      -2.223905      3.073566      6.089079
  Mo     -2.164076      1.224688      5.303475
  N      -3.045508      0.345279      6.875884
  C      -2.134918      0.120322      7.996572
  C      -1.119360      1.245317      8.131046
  N      -0.396318      1.473048      6.850626
  C       0.130230      2.855145      6.757380
  C      -0.951368      3.766122      6.121712
  C       0.656199      0.456794      6.617636
  C       0.685418      0.198675      5.128722
  N      -0.692092     -0.010225      4.711549
  H      -0.634620      4.055103      5.104379
  H      -1.039985      4.704487      6.693613
  H       1.036041      2.841749      6.137700
  H       0.420755      3.200289      7.762759
  H       1.291729     -0.697578      4.914414
  H       1.169691      1.041692      4.591139
  H       0.360708     -0.466922      7.131868
  H       1.624005      0.792667      7.025762
  H      -2.691042      0.065442      8.949884
  H      -1.624332     -0.859139      7.881210
  H      -1.641141      2.174939      8.386559
  H      -0.392448      1.024948      8.933068
  C      -3.318362      3.679666      6.804299
  C      -3.807926      5.020638      6.264341
  O      -4.689097      4.862784      5.129899
  C      -4.192198      5.137637      3.909844
  O      -3.029130      5.424458      3.682709
  C      -5.298432      5.105938      2.873872
  N      -6.441553      4.551323      3.252929
  C      -7.481651      4.607454      2.387052
  N      -7.510586      5.215943      1.216063
  C      -6.339175      5.770988      0.795698
  C      -6.311416      6.407674     -0.470233
  C      -5.137401      6.945223     -0.948121
  C      -3.951191      6.868622     -0.179942
  C      -3.946299      6.269024      1.061837
  C      -5.142001      5.712440      1.588631
  C      -0.866293     -0.879367      3.546743
  C      -1.321090     -0.193758      2.253888
  O      -2.741023     -0.063074      2.127313
  C      -3.359893      0.700588      3.165157
  O      -3.446802     -0.040190      4.353505
  C      -4.729219      1.079774      2.588760
  N      -5.803855      0.672472      3.241242
  C      -7.008643      0.929928      2.663594
  N      -7.239406      1.490675      1.494353
  C      -6.138304      1.944365      0.818221
  C      -6.310971      2.570873     -0.439727
  C      -5.219188      3.076493     -1.113530
  C      -3.923394      2.987082     -0.553897
  C      -3.722567      2.361883      0.659308
  C      -4.822464      1.807754      1.361880
  C      -4.266101     -0.435604      6.961615
  C      -5.263224      0.089238      7.988131
  O      -5.792594      1.378543      7.577848
  C      -7.071252      1.407114      7.154932
  O      -7.799765      0.433578      7.067459
  C      -7.515076      2.818660      6.838807
  N      -6.883301      3.791338      7.481489
  C      -7.325900      5.056579      7.273428
  N      -8.325312      5.441567      6.505917
  C      -8.976589      4.456567      5.823244
  C     -10.051941      4.816809      4.974201
  C     -10.721202      3.846805      4.260276
  C     -10.339388      2.487901      4.364149
  C      -9.304387      2.103647      5.190776
  C      -8.600526      3.076263      5.947105
  H      -3.027763      3.872744      7.863045
  H      -4.168577      2.986103      6.840869
  H      -2.974940      5.681476      5.988369
  H      -4.428868      5.505663      7.029745
  H      -8.395693      4.105717      2.711131
  H      -7.238613      6.436805     -1.043715
  H      -5.116049      7.427931     -1.926848
  H      -3.026448      7.290170     -0.577526
  H      -3.034676      6.207077      1.650336
  H      -1.614786     -1.652584      3.788106
  H       0.093175     -1.385378      3.344293
  H      -1.028834     -0.808360      1.390605
  H      -0.837795      0.794258      2.166926
  H      -7.881981      0.599294      3.233291
  H      -7.323945      2.662444     -0.832648
  H      -5.355904      3.571490     -2.076295
  H      -3.076734      3.422329     -1.086867
  H      -2.727982      2.300453      1.097597
  H      -4.742034     -0.452343      5.973548
  H      -4.037577     -1.486100      7.235696
  H      -6.093157     -0.619596      8.104267
  H      -4.798757      0.274941      8.966965
  H      -6.787894      5.839896      7.816693
  H     -10.312705      5.873088      4.901153
  H     -11.543521      4.125246      3.599202
  H     -10.869520      1.735395      3.778618
  H      -9.025135      1.056870      5.282190
  N      -2.600299      1.838119      3.603702
96
Coordinates from ORCA-job orca E -6651.195291266977
  N      -2.216216      3.072535      6.090597
  Mo     -2.158567      1.223577      5.304926
  N      -3.042337      0.344496      6.876547
  C      -2.136333      0.122274      8.001327
  C      -1.118880      1.245423      8.134387
  N      -0.394026      1.468224      6.854140
  C       0.137586      2.847953      6.759126
  C      -0.943422      3.764623      6.130695
  C       0.654911      0.447815      6.623913
  C       0.690642      0.192319      5.134773
  N      -0.685645     -0.007088      4.708462
  H      -0.625636      4.063311      5.116437
  H      -1.033287      4.697468      6.711520
  H       1.039971      2.830856      6.134545
  H       0.435152      3.191026      7.763225
  H       1.292665     -0.707310      4.922625
  H       1.183286      1.033125      4.601281
  H       0.352199     -0.475609      7.134520
  H       1.622187      0.778234      7.037986
  H      -2.695782      0.072435      8.953030
  H      -1.627579     -0.858914      7.892217
  H      -1.639144      2.176832      8.386693
  H      -0.393311      1.025713      8.937869
  C      -3.314217      3.680642      6.798796
  C      -3.800445      5.021427      6.254800
  O      -4.682546      4.863406      5.121250
  C      -4.187322      5.138353      3.900790
  O      -3.025554      5.430077      3.673407
  C      -5.295537      5.111769      2.866633
  N      -6.442078      4.565588      3.248314
  C      -7.483161      4.627145      2.383984
  N      -7.509781      5.233748      1.211845
  C      -6.334962      5.779151      0.788386
  C      -6.304480      6.412149     -0.479324
  C      -5.126973      6.938495     -0.961150
  C      -3.939856      6.853751     -0.195201
  C      -3.937664      6.258356      1.048621
  C      -5.136911      5.713660      1.579583
  C      -0.856770     -0.870155      3.538726
  C      -1.315643     -0.178243      2.250962
  O      -2.736607     -0.054222      2.125585
  C      -3.356959      0.703059      3.167656
  O      -3.438368     -0.042652      4.353347
  C      -4.729458      1.078684      2.595917
  N      -5.800626      0.666630      3.251075
  C      -7.008175      0.923656      2.679215
  N      -7.244916      1.488312      1.513027
  C      -6.147508      1.946954      0.834117
  C      -6.326860      2.578379     -0.420540
  C      -5.238907      3.088565     -1.097114
  C      -3.940626      3.000118     -0.542999
  C      -3.733506      2.371401      0.667352
  C      -4.829122      1.811291      1.372061
  C      -4.262882     -0.436787      6.958702
  C      -5.264590      0.086661      7.981474
  O      -5.796248      1.374143      7.568215
  C      -7.078258      1.402377      7.155591
  O      -7.808697      0.429540      7.077147
  C      -7.523056      2.813380      6.838241
  N      -6.890983      3.787022      7.479203
  C      -7.333544      5.052015      7.269115
  N      -8.331464      5.436143      6.499186
  C      -8.982897      4.450013      5.818181
  C     -10.056004      4.809182      4.965821
  C     -10.726149      3.837785      4.254569
  C     -10.348223      2.478314      4.365294
  C      -9.315249      2.095207      5.194982
  C      -8.609341      3.069522      5.947196
  H      -3.028513      3.874966      7.858674
  H      -4.164930      2.987555      6.832249
  H      -2.965688      5.679192      5.976807
  H      -4.419955      5.510107      7.019032
  H      -8.400433      4.132906      2.710923
  H      -7.232463      6.446910     -1.051321
  H      -5.103492      7.418024     -1.941453
  H      -3.012232      7.266004     -0.595960
  H      -3.025360      6.190195      1.635465
  H      -1.602131     -1.648103      3.775586
  H       0.104531     -1.371052      3.332743
  H      -1.020551     -0.785671      1.383642
  H      -0.837740      0.813052      2.170709
  H      -7.878388      0.589830      3.251876
  H      -7.341898      2.670354     -0.808153
  H      -5.380611      3.587001     -2.057441
  H      -3.097070      3.439535     -1.077577
  H      -2.737120      2.311608      1.101720
  H      -4.735189     -0.454792      5.968902
  H      -4.034499     -1.486906      7.234586
  H      -6.093010     -0.624348      8.095323
  H      -4.803983      0.274045      8.961881
  H      -6.796430      5.836091      7.812351
  H     -10.314486      5.865761      4.888262
  H     -11.546778      4.115409      3.590956
  H     -10.879724      1.724411      3.782716
  H      -9.038983      1.048081      5.291825
  N      -2.597617      1.840378      3.606340
96
Coordinates from ORCA-job orca E -6651.195416545985
  N      -2.199721      3.072875      6.109737
  Mo     -2.143390      1.231283      5.305745
  N      -3.035423      0.340056      6.865755
  C      -2.144024      0.116631      8.002101
  C      -1.121429      1.234203      8.141710
  N      -0.391287      1.454687      6.864054
  C       0.153488      2.828921      6.775394
  C      -0.929543      3.767807      6.183295
  C       0.649937      0.426603      6.634582
  C       0.706848      0.193968      5.142728
  N      -0.663964      0.021918      4.688153
  H      -0.609366      4.114209      5.184975
  H      -1.026923      4.672464      6.806342
  H       1.042386      2.808521      6.131958
  H       0.476734      3.155294      7.777260
  H       1.299814     -0.710823      4.927395
  H       1.220668      1.035356      4.630832
  H       0.327856     -0.500783      7.125653
  H       1.614152      0.739511      7.069396
  H      -2.714309      0.073991      8.947751
  H      -1.640667     -0.868337      7.903339
  H      -1.637825      2.168053      8.393013
  H      -0.399679      1.009794      8.947323
  C      -3.310125      3.675247      6.803020
  C      -3.792282      5.017103      6.259929
  O      -4.673420      4.857149      5.126142
  C      -4.180543      5.139423      3.906808
  O      -3.020796      5.440571      3.680784
  C      -5.288624      5.109673      2.872422
  N      -6.440286      4.579290      3.261038
  C      -7.480284      4.637075      2.395621
  N      -7.501434      5.228173      1.215386
  C      -6.321293      5.755986      0.784398
  C      -6.284278      6.368820     -0.493033
  C      -5.101144      6.874387     -0.983391
  C      -3.914593      6.787366     -0.216871
  C      -3.918526      6.211517      1.036117
  C      -5.123916      5.690142      1.576516
  C      -0.824315     -0.818028      3.500818
  C      -1.295569     -0.104337      2.229596
  O      -2.718012      0.003411      2.107879
  C      -3.344664      0.733424      3.165377
  O      -3.410234     -0.035279      4.337115
  C      -4.725347      1.103207      2.608430
  N      -5.788131      0.694147      3.279143
  C      -7.002833      0.946480      2.720858
  N      -7.254762      1.500350      1.552711
  C      -6.166207      1.952881      0.856069
  C      -6.361216      2.566175     -0.405047
  C      -5.282152      3.069163     -1.101091
  C      -3.977708      2.992616     -0.559922
  C      -3.755511      2.381427      0.656836
  C      -4.841322      1.826585      1.380479
  C      -4.257828     -0.439806      6.933631
  C      -5.272734      0.082726      7.943397
  O      -5.802376      1.368868      7.522327
  C      -7.092606      1.403357      7.137560
  O      -7.835766      0.438097      7.092831
  C      -7.537549      2.816275      6.829254
  N      -6.901750      3.787016      7.471031
  C      -7.345776      5.053035      7.267816
  N      -8.344239      5.440582      6.500383
  C      -8.998396      4.457109      5.818079
  C     -10.071894      4.819192      4.967586
  C     -10.747641      3.849133      4.259659
  C     -10.376948      2.487940      4.373764
  C      -9.343611      2.102377      5.201668
  C      -8.629462      3.075669      5.946842
  H      -3.038372      3.863822      7.867427
  H      -4.159733      2.979984      6.821651
  H      -2.956211      5.673502      5.983047
  H      -4.411777      5.506535      7.023431
  H      -8.402223      4.156538      2.729995
  H      -7.212010      6.404604     -1.065328
  H      -5.072722      7.338519     -1.970903
  H      -2.982333      7.181877     -0.624642
  H      -3.006862      6.141872      1.623783
  H      -1.556792     -1.613513      3.720692
  H       0.144207     -1.298693      3.281306
  H      -0.993407     -0.689708      1.349734
  H      -0.830493      0.894642      2.170099
  H      -7.865347      0.620067      3.308412
  H      -7.380748      2.650753     -0.782615
  H      -5.435631      3.552771     -2.067130
  H      -3.141459      3.427056     -1.109751
  H      -2.754124      2.330380      1.080633
  H      -4.717524     -0.458187      5.937917
  H      -4.032982     -1.489592      7.213646
  H      -6.101489     -0.629494      8.046748
  H      -4.825153      0.270083      8.930043
  H      -6.811237      5.834222      7.817526
  H     -10.326825      5.876540      4.889258
  H     -11.568785      4.128892      3.597628
  H     -10.914425      1.735039      3.795492
  H      -9.073657      1.053851      5.302852
  N      -2.587548      1.869590      3.614138
96
Coordinates from ORCA-job orca E -6651.195606664030
  N      -2.187286      3.071526      6.124747
  Mo     -2.130432      1.235733      5.306766
  N      -3.029651      0.336859      6.858705
  C      -2.151925      0.114981      8.005824
  C      -1.124430      1.227301      8.148786
  N      -0.390297      1.443437      6.872667
  C       0.165428      2.812593      6.786996
  C      -0.921143      3.770522      6.232707
  C       0.644546      0.408777      6.645482
  C       0.721015      0.192171      5.152408
  N      -0.644341      0.046259      4.672493
  H      -0.599290      4.165067      5.252839
  H      -1.028754      4.644305      6.897140
  H       1.039044      2.789245      6.123125
  H       0.515794      3.124246      7.784643
  H       1.304373     -0.718777      4.937239
  H       1.255126      1.031039      4.657553
  H       0.305646     -0.520732      7.121065
  H       1.605387      0.707200      7.098177
  H      -2.731681      0.081143      8.946156
  H      -1.653822     -0.873817      7.919045
  H      -1.636912      2.163954      8.397804
  H      -0.405743      0.999970      8.956342
  C      -3.310807      3.669130      6.801125
  C      -3.788371      5.011399      6.255834
  O      -4.667897      4.849250      5.121501
  C      -4.176887      5.139087      3.903714
  O      -3.019309      5.450464      3.680153
  C      -5.284784      5.110260      2.868783
  N      -6.440086      4.588798      3.259494
  C      -7.479261      4.647075      2.393345
  N      -7.496498      5.232114      1.209834
  C      -6.312601      5.749340      0.776092
  C      -6.270631      6.352335     -0.505869
  C      -5.083299      6.844282     -1.000212
  C      -3.897358      6.752596     -0.233263
  C      -3.906126      6.187010      1.024406
  C      -5.115895      5.680493      1.569096
  C      -0.794098     -0.778265      3.473420
  C      -1.276940     -0.052830      2.214012
  O      -2.700606      0.040933      2.094126
  C      -3.330739      0.751081      3.163599
  O      -3.382010     -0.034840      4.324660
  C      -4.719283      1.112783      2.619386
  N      -5.772908      0.701247      3.302948
  C      -6.994807      0.948457      2.758858
  N      -7.262749      1.496252      1.591425
  C      -6.184039      1.948981      0.879985
  C      -6.396324      2.552675     -0.382995
  C      -5.327622      3.055818     -1.094740
  C      -4.016992      2.990690     -0.567058
  C      -3.778159      2.389597      0.651662
  C      -4.852592      1.832340      1.390523
  C      -4.252748     -0.442978      6.912894
  C      -5.279606      0.074576      7.912620
  O      -5.808969      1.360252      7.488662
  C      -7.107979      1.403635      7.136912
  O      -7.861331      0.445539      7.114968
  C      -7.547536      2.817946      6.826674
  N      -6.904601      3.787375      7.463349
  C      -7.343550      5.055061      7.257297
  N      -8.338216      5.445584      6.486445
  C      -8.999257      4.462904      5.809387
  C     -10.068854      4.827389      4.955056
  C     -10.753935      3.857237      4.256142
  C     -10.398050      2.493328      4.384627
  C      -9.368006      2.105892      5.215685
  C      -8.642251      3.079576      5.948807
  H      -3.053947      3.854205      7.869794
  H      -4.158724      2.971509      6.805174
  H      -2.950459      5.665380      5.979094
  H      -4.407983      5.503253      7.017612
  H      -8.404243      4.174248      2.730794
  H      -7.197982      6.390876     -1.078692
  H      -5.051063      7.300566     -1.991309
  H      -2.961606      7.135481     -0.644265
  H      -2.995100      6.114232      1.612761
  H      -1.513640     -1.589347      3.681114
  H       0.181186     -1.240099      3.244173
  H      -0.969123     -0.624455      1.327082
  H      -0.822837      0.951943      2.166667
  H      -7.848865      0.623681      3.359182
  H      -7.420675      2.630246     -0.749270
  H      -5.493953      3.531218     -2.062787
  H      -3.189155      3.425699     -1.129127
  H      -2.771971      2.347462      1.064565
  H      -4.701249     -0.460421      5.912062
  H      -4.030313     -1.492957      7.194579
  H      -6.107522     -0.640213      8.004713
  H      -4.843728      0.259685      8.905106
  H      -6.807521      5.834965      7.807456
  H     -10.314077      5.886352      4.867366
  H     -11.572331      4.138745      3.591372
  H     -10.944378      1.739969      3.815271
  H      -9.109978      1.055488      5.329092
  N      -2.584281      1.891293      3.621896
96
Coordinates from ORCA-job orca E -6651.195772490864
  N      -2.172410      3.070590      6.140554
  Mo     -2.116127      1.241422      5.307338
  N      -3.024839      0.335851      6.850369
  C      -2.161774      0.114121      8.008457
  C      -1.127978      1.219650      8.155671
  N      -0.389062      1.431113      6.881467
  C       0.178602      2.794761      6.799419
  C      -0.910448      3.772014      6.284515
  C       0.638559      0.389107      6.656559
  C       0.734941      0.188377      5.162702
  N      -0.624268      0.070921      4.657533
  H      -0.586546      4.215315      5.326265
  H      -1.028557      4.611724      6.990168
  H       1.036191      2.768756      6.115123
  H       0.556439      3.090646      7.792077
  H       1.307422     -0.729306      4.947460
  H       1.290219      1.023619      4.685410
  H       0.282027     -0.541922      7.116147
  H       1.595719      0.671916      7.127336
  H      -2.751249      0.089557      8.943149
  H      -1.670366     -0.879067      7.933611
  H      -1.635441      2.159640      8.402564
  H      -0.413028      0.988208      8.965409
  C      -3.308385      3.663813      6.800158
  C      -3.781982      5.005589      6.251387
  O      -4.661468      4.838799      5.118186
  C      -4.173681      5.132755      3.900701
  O      -3.018527      5.453556      3.677700
  C      -5.282936      5.104771      2.866825
  N      -6.441023      4.591157      3.260724
  C      -7.480469      4.649426      2.395081
  N      -7.495679      5.229087      1.208659
  C      -6.308891      5.736553      0.770952
  C      -6.263767      6.329778     -0.515464
  C      -5.073038      6.808364     -1.015132
  C      -3.886761      6.712252     -0.249178
  C      -3.898646      6.157067      1.013146
  C      -5.111867      5.665049      1.563380
  C      -0.763294     -0.737960      3.447059
  C      -1.256163     -0.001290      2.199038
  O      -2.680690      0.080494      2.078940
  C      -3.313584      0.771259      3.160137
  O      -3.351724     -0.031894      4.310069
  C      -4.709447      1.125955      2.628028
  N      -5.754316      0.711632      3.323235
  C      -6.982803      0.954918      2.793092
  N      -7.266021      1.497812      1.627009
  C      -6.196768      1.950488      0.901691
  C      -6.425577      2.545237     -0.362686
  C      -5.366860      3.047904     -1.089530
  C      -4.050403      2.992976     -0.575131
  C      -3.795703      2.401480      0.645183
  C      -4.859188      1.842491      1.398756
  C      -4.248926     -0.443261      6.889124
  C      -5.287788      0.067950      7.879138
  O      -5.817594      1.353499      7.454066
  C      -7.124933      1.406761      7.137705
  O      -7.887488      0.455748      7.135718
  C      -7.558795      2.822350      6.824281
  N      -6.907797      3.790900      7.454135
  C      -7.341249      5.060192      7.243940
  N      -8.331868      5.453218      6.469109
  C      -9.000940      4.470776      5.799317
  C     -10.066602      4.836985      4.940838
  C     -10.762781      3.866224      4.253678
  C     -10.423608      2.499769      4.399783
  C      -9.396628      2.111168      5.234032
  C      -8.657197      3.085707      5.951966
  H      -3.065590      3.846571      7.872487
  H      -4.154210      2.963621      6.790891
  H      -2.942615      5.656540      5.972236
  H      -4.400453      5.501208      7.011574
  H      -8.407735      4.183651      2.736630
  H      -7.191400      6.370776     -1.087783
  H      -5.038375      7.256754     -2.009815
  H      -2.948194      7.083755     -0.664401
  H      -2.987539      6.081371      1.601124
  H      -1.470092     -1.564083      3.641670
  H       0.218430     -1.181055      3.209000
  H      -0.942868     -0.560741      1.306226
  H      -0.811456      1.008280      2.162901
  H      -7.828614      0.632041      3.405583
  H      -7.454544      2.616649     -0.717716
  H      -5.545336      3.515554     -2.059274
  H      -3.230596      3.427788     -1.149140
  H      -2.785021      2.367203      1.047271
  H      -4.685647     -0.458180      5.883062
  H      -4.029672     -1.493991      7.171092
  H      -6.114407     -0.649872      7.959097
  H      -4.863782      0.249783      8.877562
  H      -6.803695      5.839222      7.793959
  H     -10.300839      5.897492      4.841601
  H     -11.578499      4.148940      3.586021
  H     -10.980399      1.745486      3.841823
  H      -9.151950      1.059127      5.362173
  N      -2.578503      1.915464      3.629547
96
Coordinates from ORCA-job orca E -6651.192180059593
  N      -2.173347      3.046376      6.107029
  Mo     -2.116056      1.193234      5.313726
  N      -3.025663      0.313490      6.875603
  C      -2.165385      0.115119      8.042372
  C      -1.129240      1.226177      8.175078
  N      -0.391262      1.407396      6.899843
  C       0.181943      2.766960      6.789635
  C      -0.909611      3.736535      6.271732
  C       0.629698      0.352995      6.705808
  C       0.734145      0.116046      5.217335
  N      -0.620335     -0.003779      4.700482
  H      -0.571898      4.174135      5.317020
  H      -1.032303      4.576873      6.976216
  H       1.032495      2.728455      6.098250
  H       0.570674      3.077262      7.773351
  H       1.299398     -0.812462      5.028836
  H       1.299956      0.931943      4.722689
  H       0.268557     -0.562985      7.192227
  H       1.586719      0.642368      7.168891
  H      -2.760001      0.109933      8.972821
  H      -1.675827     -0.879515      7.988010
  H      -1.631006      2.172438      8.404311
  H      -0.416379      1.006976      8.988630
  C      -3.319178      3.664122      6.734573
  C      -3.765141      5.035452      6.200094
  O      -4.638396      4.953633      5.046101
  C      -4.165430      5.324769      3.837015
  O      -3.015151      5.653720      3.598064
  C      -5.292597      5.282454      2.827688
  N      -6.415790      4.734856      3.260051
  C      -7.487922      4.778294      2.435390
  N      -7.565088      5.358139      1.254882
  C      -6.415634      5.907105      0.778849
  C      -6.446197      6.515887     -0.499793
  C      -5.298358      7.044814     -1.039144
  C      -4.081659      6.989270     -0.321572
  C      -4.018477      6.420037      0.932069
  C      -5.186914      5.870714      1.524680
  C      -0.762682     -0.844584      3.501975
  C      -1.237813     -0.137648      2.223200
  O      -2.658695     -0.033563      2.122349
  C      -3.295825      0.685143      3.174724
  O      -3.359977     -0.088996      4.337004
  C      -4.667321      1.057610      2.623263
  N      -5.733127      0.721482      3.330903
  C      -6.949244      1.009132      2.788234
  N      -7.192579      1.523191      1.598157
  C      -6.095621      1.895167      0.862573
  C      -6.275424      2.467882     -0.420763
  C      -5.184242      2.893076     -1.147149
  C      -3.880324      2.782596     -0.616179
  C      -3.672698      2.215102      0.621193
  C      -4.771874      1.733892      1.373968
  C      -4.247698     -0.470320      6.935810
  C      -5.282350      0.066659      7.915446
  O      -5.787746      1.344036      7.445860
  C      -7.089844      1.375642      7.109437
  O      -7.844515      0.419244      7.174286
  C      -7.542346      2.782707      6.803296
  N      -6.889154      3.745279      7.437284
  C      -7.334268      5.011923      7.258703
  N      -8.348351      5.408587      6.520505
  C      -9.019057      4.437261      5.839243
  C     -10.107797      4.818124      5.017391
  C     -10.800777      3.864349      4.305740
  C     -10.432512      2.501139      4.385498
  C      -9.386347      2.093256      5.186999
  C      -8.652974      3.051408      5.940149
  H      -3.099123      3.829822      7.813382
  H      -4.178323      2.982248      6.700010
  H      -2.911375      5.683192      5.959864
  H      -4.390745      5.518244      6.964084
  H      -8.384022      4.275053      2.795324
  H      -7.396836      6.529136     -1.032403
  H      -5.321189      7.504605     -2.027802
  H      -3.177943      7.402737     -0.769836
  H      -3.082481      6.377592      1.479393
  H      -1.481582     -1.648525      3.724068
  H       0.213529     -1.311579      3.284314
  H      -0.940039     -0.712060      1.334330
  H      -0.778598      0.860730      2.171345
  H      -7.819450      0.745671      3.405272
  H      -7.288216      2.587883     -0.792350
  H      -5.329589      3.342923     -2.129343
  H      -3.033578      3.160958     -1.187946
  H      -2.669379      2.140797      1.037090
  H      -4.690483     -0.503916      5.931516
  H      -4.024566     -1.515085      7.235594
  H      -6.116926     -0.638428      8.010715
  H      -4.859724      0.266203      8.909589
  H      -6.777769      5.786413      7.793923
  H     -10.359651      5.876678      4.961202
  H     -11.631636      4.160051      3.664505
  H     -10.984483      1.763388      3.803095
  H      -9.121720      1.042177      5.258823
  N      -2.573693      1.818945      3.617850
96
Coordinates from ORCA-job orca E -6651.194346491829
  N      -2.157812      3.049315      6.114055
  Mo     -2.103995      1.201131      5.313017
  N      -3.021489      0.326307      6.873454
  C      -2.170050      0.128236      8.045573
  C      -1.126059      1.230008      8.175978
  N      -0.385367      1.405054      6.900387
  C       0.194940      2.760947      6.789845
  C      -0.896344      3.742085      6.293871
  C       0.630739      0.346172      6.706468
  C       0.742628      0.112072      5.218389
  N      -0.609581      0.012395      4.690455
  H      -0.559898      4.204667      5.350183
  H      -1.024135      4.564121      7.019265
  H       1.035739      2.718490      6.086653
  H       0.599334      3.063953      7.769799
  H       1.297817     -0.822787      5.032346
  H       1.322010      0.922083      4.729230
  H       0.259946     -0.569477      7.186352
  H       1.586647      0.627524      7.178006
  H      -2.768580      0.133307      8.974036
  H      -1.688377     -0.871118      8.001437
  H      -1.622024      2.180333      8.402230
  H      -0.415545      1.008102      8.991190
  C      -3.306898      3.660854      6.740591
  C      -3.757051      5.024806      6.199706
  O      -4.634883      4.923013      5.052903
  C      -4.160575      5.280532      3.842109
  O      -3.008102      5.602771      3.605710
  C      -5.284786      5.250050      2.827850
  N      -6.413288      4.696123      3.242118
  C      -7.477948      4.749437      2.407953
  N      -7.544034      5.348782      1.235583
  C      -6.388408      5.901841      0.777114
  C      -6.403358      6.525402     -0.494878
  C      -5.246989      7.054959     -1.017515
  C      -4.037000      6.984795     -0.289030
  C      -3.989847      6.402020      0.959359
  C      -5.166901      5.852046      1.533685
  C      -0.746086     -0.817914      3.486705
  C      -1.230512     -0.103917      2.217830
  O      -2.653218     -0.010126      2.109795
  C      -3.289649      0.696827      3.174007
  O      -3.335797     -0.087378      4.332096
  C      -4.674620      1.052642      2.635576
  N      -5.726989      0.686360      3.347886
  C      -6.953045      0.958086      2.821564
  N      -7.221173      1.481347      1.641441
  C      -6.140090      1.880567      0.898251
  C      -6.349050      2.460058     -0.377441
  C      -5.275974      2.912098     -1.114964
  C      -3.962601      2.822429     -0.601928
  C      -3.727037      2.248935      0.628568
  C      -4.806637      1.740785      1.393025
  C      -4.243278     -0.457224      6.921305
  C      -5.286111      0.071433      7.895960
  O      -5.798332      1.348658      7.431061
  C      -7.106224      1.389417      7.120078
  O      -7.865845      0.436820      7.179693
  C      -7.549932      2.795856      6.793595
  N      -6.889066      3.766386      7.407881
  C      -7.325295      5.033065      7.202713
  N      -8.330086      5.422928      6.447259
  C      -9.008935      4.441302      5.788136
  C     -10.087865      4.811687      4.948534
  C     -10.792864      3.845656      4.265223
  C     -10.448516      2.479659      4.394483
  C      -9.410230      2.083518      5.211820
  C      -8.661577      3.054790      5.930820
  H      -3.086809      3.831848      7.818818
  H      -4.161725      2.972820      6.707018
  H      -2.905312      5.669675      5.945145
  H      -4.376659      5.514458      6.963912
  H      -8.378908      4.244694      2.756130
  H      -7.348636      6.548683     -1.037237
  H      -5.257936      7.525882     -2.001487
  H      -3.126331      7.398924     -0.723325
  H      -3.059381      6.348178      1.516159
  H      -1.455782     -1.633980      3.700004
  H       0.234473     -1.271168      3.260903
  H      -0.926150     -0.674755      1.328942
  H      -0.779094      0.899283      2.168965
  H      -7.809291      0.676940      3.447653
  H      -7.371094      2.562325     -0.733214
  H      -5.442082      3.366917     -2.092048
  H      -3.130423      3.219230     -1.183460
  H      -2.717134      2.190497      1.030171
  H      -4.677205     -0.487895      5.913402
  H      -4.023074     -1.503262      7.219769
  H      -6.116801     -0.639840      7.982491
  H      -4.870929      0.269446      8.894022
  H      -6.772187      5.813765      7.733004
  H     -10.323775      5.871892      4.858106
  H     -11.616822      4.132768      3.610796
  H     -11.012190      1.730382      3.838015
  H      -9.163138      1.031047      5.322592
  N      -2.568882      1.840014      3.621854
96
Coordinates from ORCA-job orca E -6651.195833982624
  N      -2.148632      3.050748      6.128718
  Mo     -2.094433      1.210207      5.313868
  N      -3.017713      0.327235      6.866263
  C      -2.178589      0.129721      8.046572
  C      -1.131665      1.226492      8.180667
  N      -0.386561      1.400628      6.906603
  C       0.200464      2.753449      6.799073
  C      -0.891227      3.746902      6.327328
  C       0.625271      0.338417      6.711057
  C       0.752650      0.119441      5.221974
  N      -0.593971      0.042626      4.675018
  H      -0.555270      4.237860      5.397508
  H      -1.024616      4.548129      7.075243
  H       1.030420      2.709229      6.082938
  H       0.621445      3.047003      7.775094
  H       1.299437     -0.819815      5.033705
  H       1.347897      0.927643      4.748400
  H       0.241705     -0.580062      7.175004
  H       1.577617      0.607448      7.198142
  H      -2.784755      0.140834      8.970417
  H      -1.701124     -0.872264      8.011697
  H      -1.625997      2.178287      8.405712
  H      -0.424081      1.002202      8.998143
  C      -3.306244      3.656198      6.743146
  C      -3.763616      5.006468      6.184031
  O      -4.646952      4.869165      5.046958
  C      -4.174717      5.194314      3.828321
  O      -3.023846      5.519489      3.589101
  C      -5.302641      5.172893      2.816655
  N      -6.440558      4.634844      3.230185
  C      -7.503753      4.700459      2.394677
  N      -7.560313      5.303647      1.222777
  C      -6.394874      5.838166      0.764489
  C      -6.397015      6.460662     -0.508360
  C      -5.229672      6.967629     -1.031277
  C      -4.021003      6.874017     -0.302302
  C      -3.986571      6.292348      0.947263
  C      -5.174740      5.767153      1.521316
  C      -0.719578     -0.773515      3.462882
  C      -1.215033     -0.049929      2.206564
  O      -2.638957      0.027825      2.094233
  C      -3.275578      0.720716      3.170506
  O      -3.312729     -0.079535      4.319725
  C      -4.666248      1.077150      2.639906
  N      -5.713684      0.684461      3.344820
  C      -6.942578      0.950418      2.824091
  N      -7.220436      1.490418      1.654348
  C      -6.146041      1.916140      0.917713
  C      -6.366884      2.511162     -0.348530
  C      -5.302011      2.991277     -1.080706
  C      -3.986065      2.914808     -0.570450
  C      -3.738943      2.324481      0.650603
  C      -4.809319      1.786945      1.408861
  C      -4.239087     -0.457247      6.898119
  C      -5.293946      0.060926      7.865466
  O      -5.809085      1.340850      7.408265
  C      -7.121716      1.396641      7.120603
  O      -7.892277      0.453237      7.181625
  C      -7.555411      2.809233      6.803774
  N      -6.887311      3.774025      7.420033
  C      -7.314782      5.044846      7.215360
  N      -8.309970      5.443611      6.451007
  C      -8.995458      4.466508      5.791117
  C     -10.064258      4.843670      4.941519
  C     -10.777782      3.880679      4.262193
  C     -10.453668      2.511028      4.407378
  C      -9.424128      2.109735      5.232926
  C      -8.665038      3.077469      5.943574
  H      -3.093135      3.839354      7.820962
  H      -4.154312      2.959636      6.710541
  H      -2.915856      5.648487      5.909571
  H      -4.378994      5.508366      6.943281
  H      -8.413230      4.210517      2.745210
  H      -7.341402      6.500603     -1.051883
  H      -5.230959      7.437717     -2.016052
  H      -3.101581      7.269505     -0.736458
  H      -3.057608      6.220203      1.505609
  H      -1.417041     -1.604796      3.663583
  H       0.267191     -1.208060      3.228941
  H      -0.901663     -0.610114      1.314098
  H      -0.775891      0.960095      2.167542
  H      -7.792779      0.647178      3.445455
  H      -7.392879      2.603314     -0.700158
  H      -5.476091      3.458806     -2.050768
  H      -3.160817      3.333080     -1.147695
  H      -2.727708      2.275190      1.049663
  H      -4.661781     -0.483617      5.885607
  H      -4.020618     -1.504570      7.193960
  H      -6.122420     -0.654924      7.937130
  H      -4.890248      0.252103      8.870008
  H      -6.761865      5.820875      7.753298
  H     -10.286568      5.906304      4.841833
  H     -11.594509      4.172590      3.600382
  H     -11.025526      1.763370      3.856560
  H      -9.192136      1.054922      5.357489
  N      -2.572765      1.869893      3.632190
96
Coordinates from ORCA-job orca E -6651.196435321393
  N      -2.137030      3.052342      6.140671
  Mo     -2.085974      1.216997      5.315359
  N      -3.014846      0.330454      6.863140
  C      -2.186538      0.133698      8.050948
  C      -1.133118      1.223460      8.186007
  N      -0.386270      1.392777      6.912137
  C       0.209681      2.741155      6.805456
  C      -0.882515      3.747407      6.362778
  C       0.618069      0.323891      6.715790
  C       0.758716      0.116528      5.226193
  N      -0.581989      0.066540      4.660968
  H      -0.545480      4.268398      5.449663
  H      -1.020924      4.524552      7.135364
  H       1.026160      2.694755      6.074090
  H       0.650643      3.024258      7.775871
  H       1.293287     -0.829424      5.036579
  H       1.371948      0.919084      4.766246
  H       0.220753     -0.595017      7.167127
  H       1.567952      0.579244      7.215526
  H      -2.799153      0.154507      8.970592
  H      -1.716631     -0.872257      8.026538
  H      -1.622074      2.178418      8.409682
  H      -0.427641      0.995729      9.004450
  C      -3.303024      3.655994      6.740078
  C      -3.756532      5.003169      6.173632
  O      -4.639342      4.857599      5.037931
  C      -4.163910      5.173694      3.818903
  O      -3.009170      5.485085      3.580311
  C      -5.288935      5.157130      2.803600
  N      -6.432691      4.626319      3.211764
  C      -7.491888      4.699455      2.371778
  N      -7.539841      5.307403      1.201587
  C      -6.368216      5.833597      0.748535
  C      -6.359828      6.458511     -0.523193
  C      -5.185498      6.955036     -1.041371
  C      -3.979997      6.847607     -0.308737
  C      -3.955935      6.263563      0.940036
  C      -5.151375      5.749847      1.509134
  C      -0.700187     -0.731487      3.437086
  C      -1.209223      0.005975      2.194991
  O      -2.634587      0.067952      2.083217
  C      -3.274336      0.739848      3.172043
  O      -3.292963     -0.075625      4.311863
  C      -4.674965      1.082733      2.655084
  N      -5.711700      0.671016      3.364937
  C      -6.947818      0.924151      2.855576
  N      -7.242888      1.464213      1.690288
  C      -6.180288      1.906570      0.947002
  C      -6.419962      2.497629     -0.317511
  C      -5.368141      2.995171     -1.057130
  C      -4.047578      2.940873     -0.555562
  C      -3.782104      2.353426      0.663372
  C      -4.838088      1.797383      1.428634
  C      -4.235469     -0.455058      6.884080
  C      -5.297248      0.055896      7.847135
  O      -5.814650      1.336323      7.392672
  C      -7.132548      1.401209      7.133933
  O      -7.907599      0.461718      7.198023
  C      -7.561500      2.813407      6.808302
  N      -6.893220      3.781390      7.419591
  C      -7.319978      5.051463      7.205624
  N      -8.309183      5.446371      6.431162
  C      -8.994305      4.464945      5.776968
  C     -10.057022      4.836119      4.917153
  C     -10.773152      3.867476      4.248381
  C     -10.459313      2.497921      4.416461
  C      -9.434978      2.103030      5.251383
  C      -8.670961      3.076723      5.947598
  H      -3.100875      3.840945      7.819618
  H      -4.149134      2.956980      6.699043
  H      -2.906783      5.640372      5.894209
  H      -4.369879      5.511842      6.929722
  H      -8.406614      4.216264      2.718810
  H      -7.301914      6.508449     -1.070062
  H      -5.178835      7.427054     -2.025303
  H      -3.054969      7.234490     -0.739015
  H      -3.029672      6.180708      1.501718
  H      -1.385005     -1.576890      3.625367
  H       0.291758     -1.147546      3.192257
  H      -0.889771     -0.538136      1.294913
  H      -0.782645      1.022290      2.169811
  H      -7.788293      0.611177      3.484161
  H      -7.450505      2.572828     -0.661494
  H      -5.556248      3.460030     -2.025980
  H      -3.233228      3.372725     -1.138541
  H      -2.767413      2.320176      1.055164
  H      -4.651301     -0.478042      5.868765
  H      -4.017841     -1.503302      7.177696
  H      -6.123644     -0.663281      7.910396
  H      -4.900733      0.243400      8.855465
  H      -6.773891      5.830219      7.746655
  H     -10.273460      5.898540      4.802344
  H     -11.585394      4.154545      3.578840
  H     -11.034911      1.745329      3.876202
  H      -9.210812      1.048601      5.394455
  N      -2.572312      1.893837      3.640815
96
Coordinates from ORCA-job orca E -6651.196834734315
  N      -2.118488      3.050505      6.149003
  Mo     -2.071456      1.218116      5.317030
  N      -3.010933      0.333552      6.860800
  C      -2.198612      0.141827      8.060233
  C      -1.135896      1.222087      8.194913
  N      -0.384625      1.379563      6.922010
  C       0.223834      2.721257      6.810848
  C      -0.868085      3.742215      6.404067
  C       0.609727      0.300822      6.731153
  C       0.768520      0.098966      5.242680
  N      -0.563106      0.081975      4.653738
  H      -0.527526      4.301088      5.514746
  H      -1.014412      4.486869      7.207385
  H       1.021330      2.669443      6.059193
  H       0.691801      2.994031      7.771735
  H       1.286082     -0.857201      5.057179
  H       1.405708      0.889931      4.795691
  H       0.194897     -0.615354      7.172295
  H       1.556067      0.541540      7.245250
  H      -2.820768      0.178557      8.973156
  H      -1.739092     -0.869259      8.053102
  H      -1.616846      2.182411      8.413021
  H      -0.434816      0.991670      9.016428
  C      -3.292990      3.654440      6.731067
  C      -3.740714      5.000113      6.158059
  O      -4.630681      4.849625      5.029331
  C      -4.161555      5.159609      3.806865
  O      -3.007503      5.467915      3.561754
  C      -5.292885      5.150805      2.798125
  N      -6.436734      4.620939      3.208312
  C      -7.498236      4.697392      2.371445
  N      -7.548555      5.309460      1.203261
  C      -6.376569      5.833204      0.747470
  C      -6.369046      6.458315     -0.524236
  C      -5.193695      6.949563     -1.045897
  C      -3.986396      6.836299     -0.316877
  C      -3.961629      6.252416      0.932033
  C      -5.157861      5.744579      1.504390
  C      -0.671326     -0.704044      3.421841
  C      -1.190322      0.039599      2.188609
  O      -2.616256      0.089833      2.074850
  C      -3.258304      0.747877      3.171974
  O      -3.264537     -0.079101      4.304224
  C      -4.665195      1.083043      2.664266
  N      -5.694572      0.662194      3.379412
  C      -6.935661      0.912676      2.881581
  N      -7.243244      1.455540      1.720915
  C      -6.188831      1.904962      0.970667
  C      -6.442383      2.498324     -0.290045
  C      -5.399546      3.004016     -1.036977
  C      -4.074629      2.956671     -0.545935
  C      -3.795873      2.368116      0.669745
  C      -4.842086      1.802427      1.441712
  C      -4.230464     -0.453799      6.867400
  C      -5.305256      0.051141      7.818360
  O      -5.821845      1.331129      7.360156
  C      -7.144317      1.407561      7.131430
  O      -7.927740      0.476406      7.213747
  C      -7.565431      2.819634      6.794852
  N      -6.885405      3.789235      7.390539
  C      -7.305149      5.060114      7.165479
  N      -8.293478      5.453653      6.388933
  C      -8.990611      4.469528      5.751209
  C     -10.053449      4.837944      4.890324
  C     -10.783740      3.866072      4.241650
  C     -10.484789      2.496004      4.432091
  C      -9.459603      2.104171      5.267363
  C      -8.680140      3.081096      5.941121
  H      -3.102002      3.840787      7.812249
  H      -4.137770      2.954183      6.681345
  H      -2.888553      5.629585      5.868550
  H      -4.346400      5.517885      6.914049
  H      -8.412830      4.214767      2.720273
  H      -7.312453      6.512323     -1.068615
  H      -5.187696      7.421629     -2.029912
  H      -3.060619      7.218678     -0.749849
  H      -3.034000      6.164622      1.491114
  H      -1.343328     -1.562387      3.600710
  H       0.326226     -1.102314      3.170415
  H      -0.865058     -0.495571      1.285238
  H      -0.773160      1.060246      2.170956
  H      -7.769033      0.596056      3.517196
  H      -7.476672      2.568459     -0.625174
  H      -5.598000      3.470343     -2.003224
  H      -3.267570      3.395073     -1.134408
  H      -2.778281      2.341532      1.053881
  H      -4.633933     -0.476513      5.847134
  H      -4.014432     -1.502097      7.162590
  H      -6.129828     -0.671220      7.868991
  H      -4.922919      0.236734      8.832698
  H      -6.754037      5.840719      7.698915
  H     -10.259470      5.900700      4.759619
  H     -11.596339      4.150814      3.571415
  H     -11.072747      1.740539      3.909268
  H      -9.246896      1.049707      5.428236
  N      -2.565708      1.907283      3.647635
96
Coordinates from ORCA-job orca E -6651.197196045923
  N      -2.104954      3.048215      6.155845
  Mo     -2.059297      1.218422      5.317562
  N      -3.008865      0.334195      6.856642
  C      -2.212807      0.147658      8.067668
  C      -1.142349      1.219877      8.203486
  N      -0.386548      1.367209      6.932080
  C       0.232483      2.703027      6.816806
  C      -0.860006      3.736199      6.446059
  C       0.598961      0.279829      6.746946
  C       0.776935      0.084129      5.259818
  N      -0.544139      0.098864      4.646819
  H      -0.515606      4.333264      5.583183
  H      -1.015818      4.446128      7.279172
  H       1.010707      2.648100      6.045412
  H       0.726385      2.965767      7.767645
  H       1.278269     -0.881317      5.077689
  H       1.437068      0.863834      4.826920
  H       0.167715     -0.633949      7.177228
  H       1.540882      0.506780      7.275705
  H      -2.844908      0.198897      8.973213
  H      -1.762689     -0.867644      8.076837
  H      -1.616585      2.184631      8.416667
  H      -0.445748      0.987074      9.028146
  C      -3.288931      3.651980      6.718508
  C      -3.729666      4.997402      6.140401
  O      -4.624829      4.844624      5.016621
  C      -4.161290      5.153458      3.792127
  O      -3.008473      5.462281      3.542448
  C      -5.297062      5.146745      2.787973
  N      -6.439542      4.614463      3.199589
  C      -7.502747      4.689889      2.364716
  N      -7.556334      5.304450      1.197839
  C      -6.385569      5.829866      0.740183
  C      -6.380252      6.454600     -0.531784
  C      -5.205527      6.945376     -1.055864
  C      -3.996820      6.831990     -0.329039
  C      -3.970090      6.248863      0.920243
  C      -5.165450      5.741679      1.494762
  C      -0.640660     -0.674906      3.406732
  C      -1.170022      0.074527      2.182159
  O      -2.596274      0.109905      2.066378
  C      -3.242897      0.753676      3.170032
  O      -3.237589     -0.083994      4.294920
  C      -4.654933      1.080635      2.669306
  N      -5.678275      0.652711      3.388913
  C      -6.923313      0.898931      2.899304
  N      -7.240873      1.441480      1.741272
  C      -6.193231      1.896016      0.985085
  C      -6.457842      2.487883     -0.274015
  C      -5.422439      2.999207     -1.027544
  C      -4.094293      2.959708     -0.544333
  C      -3.804933      2.373393      0.670156
  C      -4.843058      1.801032      1.448395
  C      -4.227209     -0.454991      6.849674
  C      -5.312778      0.042837      7.791475
  O      -5.827052      1.324530      7.333975
  C      -7.153120      1.413725      7.134281
  O      -7.944135      0.490072      7.228930
  C      -7.567464      2.827224      6.795269
  N      -6.881478      3.795242      7.386763
  C      -7.297208      5.067437      7.159779
  N      -8.283339      5.463110      6.381372
  C      -8.986239      4.479956      5.748193
  C     -10.047013      4.849780      4.885343
  C     -10.784569      3.878417      4.243996
  C     -10.495873      2.507556      4.444800
  C      -9.472227      2.114622      5.281380
  C      -8.684201      3.090924      5.945570
  H      -3.111635      3.837942      7.801933
  H      -4.132460      2.950870      6.657275
  H      -2.874723      5.619821      5.843941
  H      -4.329118      5.522702      6.896013
  H      -8.416160      4.205607      2.714924
  H      -7.324636      6.508440     -1.074602
  H      -5.201164      7.417057     -2.040138
  H      -3.071585      7.213773     -0.763884
  H      -3.041356      6.160533      1.477694
  H      -1.298675     -1.546546      3.575862
  H       0.362947     -1.053962      3.149764
  H      -0.837626     -0.449533      1.274937
  H      -0.764404      1.100189      2.173666
  H      -7.750986      0.580240      3.540726
  H      -7.494900      2.552200     -0.602839
  H      -5.629296      3.464069     -1.992847
  H      -3.293230      3.402349     -1.137992
  H      -2.785199      2.353883      1.048515
  H      -4.620368     -0.475514      5.825348
  H      -4.012158     -1.503804      7.144170
  H      -6.136370     -0.681503      7.828837
  H      -4.942938      0.222763      8.811643
  H      -6.745369      5.846972      7.694097
  H     -10.246247      5.913063      4.748025
  H     -11.595745      4.164131      3.572371
  H     -11.090662      1.752385      3.929218
  H      -9.267324      1.059688      5.450430
  N      -2.560010      1.918555      3.652628
96
Coordinates from ORCA-job orca E -6651.197551666449
  N      -2.092354      3.046106      6.164128
  Mo     -2.047760      1.219075      5.319058
  N      -3.006470      0.333870      6.853135
  C      -2.226059      0.151937      8.074958
  C      -1.148409      1.216518      8.212591
  N      -0.388714      1.355132      6.942555
  C       0.239814      2.685561      6.823717
  C      -0.853446      3.729319      6.489752
  C       0.588248      0.259728      6.761905
  C       0.784590      0.070854      5.276118
  N      -0.525371      0.117186      4.640417
  H      -0.505633      4.363975      5.655284
  H      -1.019153      4.402808      7.351334
  H       0.998221      2.629289      6.032890
  H       0.759217      2.938055      7.763890
  H       1.269639     -0.903277      5.095982
  H       1.466643      0.839303      4.857654
  H       0.141430     -0.651871      7.180828
  H       1.525579      0.472956      7.304782
  H      -2.867470      0.216341      8.973241
  H      -1.784917     -0.867061      8.098884
  H      -1.616351      2.185143      8.421997
  H      -0.455898      0.980950      9.039910
  C      -3.285461      3.650106      6.706998
  C      -3.718424      4.995619      6.123726
  O      -4.618326      4.841244      5.004407
  C      -4.159939      5.148979      3.778036
  O      -3.008231      5.458035      3.524071
  C      -5.300018      5.144567      2.778372
  N      -6.441535      4.611400      3.192150
  C      -7.506757      4.686833      2.359796
  N      -7.563451      5.303356      1.193974
  C      -6.393567      5.828927      0.733701
  C      -6.390522      6.452906     -0.538694
  C      -5.216203      6.941611     -1.066079
  C      -4.005800      6.826857     -0.342172
  C      -3.977006      6.244940      0.907685
  C      -5.171709      5.739948      1.485297
  C      -0.610400     -0.644058      3.392172
  C      -1.150851      0.110652      2.176395
  O      -2.577322      0.131250      2.059127
  C      -3.228322      0.760340      3.169366
  O      -3.211302     -0.088143      4.286525
  C      -4.645567      1.078322      2.676016
  N      -5.662331      0.642662      3.400309
  C      -6.911546      0.883802      2.919255
  N      -7.239614      1.425873      1.764001
  C      -6.199251      1.886248      1.001684
  C      -6.475452      2.476281     -0.255767
  C      -5.447967      2.993451     -1.016198
  C      -4.116581      2.962527     -0.541131
  C      -3.816096      2.378850      0.672097
  C      -4.845592      1.799530      1.456894
  C      -4.223326     -0.457471      6.832543
  C      -5.320143      0.033526      7.764220
  O      -5.831765      1.316548      7.306158
  C      -7.160515      1.418574      7.134439
  O      -7.959392      0.503448      7.245435
  C      -7.567624      2.833246      6.791669
  N      -6.873305      3.799767      7.375907
  C      -7.283560      5.073391      7.145286
  N      -8.268305      5.471089      6.366019
  C      -8.979335      4.488810      5.740291
  C     -10.039077      4.859968      4.876730
  C     -10.786251      3.889153      4.245609
  C     -10.508963      2.517644      4.458229
  C      -9.485853      2.123629      5.294915
  C      -8.687204      3.099205      5.947007
  H      -3.122459      3.835396      7.792641
  H      -4.127795      2.948539      6.633786
  H      -2.860405      5.610631      5.820808
  H      -4.311736      5.528629      6.878664
  H      -8.419360      4.202122      2.711969
  H      -7.336130      6.507449     -1.079409
  H      -5.213512      7.412509     -2.050796
  H      -3.080942      7.206797     -0.779597
  H      -3.046949      6.155232      1.462930
  H      -1.253736     -1.528923      3.551639
  H       0.399061     -1.003304      3.129653
  H      -0.811851     -0.402215      1.265252
  H      -0.756892      1.141077      2.176837
  H      -7.733209      0.561812      3.566319
  H      -7.515256      2.534383     -0.577976
  H      -5.663675      3.456567     -1.980498
  H      -3.321897      3.409575     -1.140197
  H      -2.794165      2.366770      1.044334
  H      -4.605792     -0.476229      5.804111
  H      -4.009127     -1.506658      7.126748
  H      -6.142567     -0.692763      7.788198
  H      -4.963545      0.208344      8.790151
  H      -6.728529      5.852107      7.677577
  H     -10.230408      5.923695      4.731375
  H     -11.596807      4.175775      3.573549
  H     -11.112238      1.762868      3.951912
  H      -9.289597      1.068410      5.473207
  N      -2.555528      1.929932      3.658878
96
Coordinates from ORCA-job orca E -6651.197915240730
  N      -2.081568      3.044039      6.173448
  Mo     -2.037297      1.220086      5.320843
  N      -3.004798      0.331843      6.848818
  C      -2.240065      0.153073      8.080957
  C      -1.156008      1.210523      8.222260
  N      -0.392501      1.342758      6.953858
  C       0.244461      2.668377      6.832761
  C      -0.849488      3.721131      6.535732
  C       0.576425      0.240121      6.776349
  C       0.791413      0.059932      5.291905
  N      -0.506452      0.138097      4.633998
  H      -0.498027      4.392620      5.731922
  H      -1.025803      4.356674      7.424217
  H       0.982887      2.612697      6.023144
  H       0.788523      2.910246      7.761932
  H       1.260324     -0.922146      5.111974
  H       1.494636      0.817493      4.889290
  H       0.114656     -0.669855      7.182406
  H       1.508647      0.439296      7.333571
  H      -2.890762      0.228772      8.971794
  H      -1.807457     -0.869177      8.117742
  H      -1.618378      2.182240      8.429500
  H      -0.467510      0.971369      9.051890
  C      -3.283816      3.648812      6.694967
  C      -3.707451      4.994800      6.106366
  O      -4.611950      4.839401      4.991301
  C      -4.158876      5.146494      3.763120
  O      -3.008611      5.457008      3.504913
  C      -5.303142      5.142782      2.767881
  N      -6.443520      4.608921      3.184461
  C      -7.510667      4.682730      2.354394
  N      -7.570474      5.299216      1.188585
  C      -6.401617      5.824704      0.725074
  C      -6.400890      6.445889     -0.548745
  C      -5.227161      6.932426     -1.079880
  C      -4.015197      6.818239     -0.358372
  C      -3.984279      6.239404      0.892916
  C      -5.178160      5.736802      1.474109
  C      -0.579169     -0.609531      3.377179
  C      -1.131439      0.150576      2.170739
  O      -2.557902      0.154593      2.051972
  C      -3.214062      0.768308      3.168385
  O      -3.185802     -0.091257      4.277389
  C      -4.636034      1.077269      2.681549
  N      -5.646616      0.634964      3.410477
  C      -6.899630      0.870557      2.936932
  N      -7.237396      1.410949      1.783768
  C      -6.203887      1.876241      1.015514
  C      -6.490801      2.463246     -0.240921
  C      -5.470787      2.985493     -1.008000
  C      -4.136572      2.963467     -0.540237
  C      -3.825812      2.383524      0.672354
  C      -4.847135      1.798053      1.463489
  C      -4.220323     -0.461220      6.814233
  C      -5.327630      0.022565      7.736670
  O      -5.836011      1.307744      7.279766
  C      -7.166711      1.423559      7.136567
  O      -7.973371      0.517172      7.262767
  C      -7.566388      2.839822      6.791750
  N      -6.864745      3.804040      7.371075
  C      -7.270099      5.079266      7.138965
  N      -8.253582      5.479871      6.359477
  C      -8.971705      4.499353      5.738818
  C     -10.030550      4.872805      4.875138
  C     -10.786031      3.903391      4.251630
  C     -10.518655      2.531186      4.472738
  C      -9.496053      2.135148      5.309033
  C      -8.688233      3.109092      5.951772
  H      -3.136666      3.832928      7.782923
  H      -4.125147      2.947398      6.608480
  H      -2.845787      5.601611      5.797364
  H      -4.294404      5.536059      6.860276
  H      -8.422299      4.197667      2.709051
  H      -7.347623      6.499730     -1.087649
  H      -5.226177      7.401012     -2.065754
  H      -3.090859      7.196213     -0.798740
  H      -3.052998      6.149752      1.446339
  H      -1.206712     -1.507965      3.526192
  H       0.436253     -0.947599      3.109408
  H      -0.785257     -0.349458      1.255218
  H      -0.750590      1.186053      2.181373
  H      -7.715713      0.545923      3.589277
  H      -7.533021      2.514823     -0.557324
  H      -5.694726      3.445926     -1.971794
  H      -3.347923      3.414394     -1.144490
  H      -2.802005      2.379136      1.039112
  H      -4.592614     -0.476989      5.781977
  H      -4.007107     -1.511114      7.106973
  H      -6.149168     -0.705110      7.746833
  H      -4.983824      0.190738      8.768249
  H      -6.712314      5.856463      7.670666
  H     -10.215078      5.937008      4.724202
  H     -11.596069      4.191675      3.579590
  H     -11.129300      1.777560      3.973501
  H      -9.307293      1.079558      5.494047
  N      -2.551927      1.942402      3.665861
96
Coordinates from ORCA-job orca E -6651.198283561104
  N      -2.071219      3.041767      6.183285
  Mo     -2.027307      1.220639      5.323764
  N      -3.003291      0.328372      6.845199
  C      -2.254271      0.151849      8.087198
  C      -1.164301      1.202332      8.233321
  N      -0.397006      1.329542      6.966729
  C       0.247670      2.650707      6.844015
  C      -0.846310      3.710967      6.582508
  C       0.563959      0.219996      6.791360
  C       0.797540      0.049213      5.308370
  N      -0.487329      0.159908      4.628907
  H      -0.490494      4.416833      5.810417
  H      -1.033404      4.308844      7.495259
  H       0.966379      2.596595      6.016640
  H       0.815085      2.882253      7.762006
  H       1.249803     -0.940505      5.127449
  H       1.521635      0.795484      4.922343
  H       0.087646     -0.688489      7.183726
  H       1.490755      0.404754      7.362799
  H      -2.914147      0.237671      8.970467
  H      -1.830007     -0.873393      8.135589
  H      -1.621470      2.176694      8.439457
  H      -0.479829      0.958994      9.065062
  C      -3.282138      3.648508      6.682044
  C      -3.694656      4.995038      6.087209
  O      -4.604478      4.838850      4.977005
  C      -4.157351      5.144824      3.746712
  O      -3.008574      5.456202      3.483533
  C      -5.306196      5.141360      2.756353
  N      -6.445121      4.606372      3.176067
  C      -7.514525      4.678337      2.348694
  N      -7.578031      5.294800      1.182940
  C      -6.410590      5.820865      0.715945
  C      -6.412907      6.439697     -0.559078
  C      -5.240250      6.925189     -1.094001
  C      -4.026513      6.812339     -0.375120
  C      -3.992777      6.236059      0.877330
  C      -5.185300      5.734582      1.462082
  C      -0.547246     -0.573249      3.363334
  C      -1.112043      0.192113      2.166702
  O      -2.538338      0.178238      2.046257
  C      -3.200224      0.776363      3.168481
  O      -3.161036     -0.094227      4.269259
  C      -4.626750      1.075755      2.687569
  N      -5.630977      0.626338      3.420928
  C      -6.887755      0.855607      2.954668
  N      -7.235326      1.394303      1.803735
  C      -6.208904      1.865376      1.029916
  C      -6.506791      2.449738     -0.225149
  C      -5.494595      2.978079     -0.998480
  C      -4.157653      2.965456     -0.537990
  C      -3.836347      2.388747      0.673575
  C      -4.849120      1.796186      1.470678
  C      -4.217492     -0.466182      6.796419
  C      -5.335168      0.010904      7.709244
  O      -5.839595      1.298379      7.253183
  C      -7.171396      1.428919      7.138273
  O      -7.986249      0.532464      7.282191
  C      -7.562686      2.846595      6.789752
  N      -6.852024      3.808682      7.361625
  C      -7.251403      5.085515      7.126347
  N      -8.234674      5.488692      6.347784
  C      -8.961630      4.509695      5.734733
  C     -10.020759      4.885020      4.872205
  C     -10.785825      3.916813      4.258400
  C     -10.528335      2.544153      4.488707
  C      -9.505200      2.146491      5.323521
  C      -8.687259      3.118962      5.955107
  H      -3.152037      3.831639      7.772171
  H      -4.122780      2.947983      6.581670
  H      -2.828724      5.592100      5.771279
  H      -4.274138      5.545991      6.839762
  H      -8.424889      4.192506      2.706063
  H      -7.360932      6.492383     -1.095919
  H      -5.241532      7.391848     -2.080845
  H      -3.103101      7.189336     -0.818416
  H      -3.060113      6.147046      1.428754
  H      -1.158189     -1.485279      3.501382
  H       0.474029     -0.889258      3.090706
  H      -0.758231     -0.293802      1.246558
  H      -0.745614      1.232800      2.188488
  H      -7.698130      0.527366      3.611838
  H      -7.551391      2.494201     -0.535808
  H      -5.727001      3.436210     -1.961456
  H      -3.375322      3.421080     -1.147066
  H      -2.810779      2.392462      1.034878
  H      -4.579542     -0.478836      5.760453
  H      -4.005485     -1.516820      7.087656
  H      -6.155988     -0.717716      7.705518
  H      -5.004368      0.172369      8.746326
  H      -6.688809      5.861521      7.654808
  H     -10.198257      5.949541      4.714838
  H     -11.596246      4.206424      3.587323
  H     -11.147184      1.791551      3.997995
  H      -9.323847      1.090739      5.515810
  N      -2.548717      1.954514      3.674224
96
Coordinates from ORCA-job orca E -6651.198660351182
  N      -2.061730      3.039372      6.193335
  Mo     -2.018232      1.220796      5.327493
  N      -3.002433      0.322953      6.841545
  C      -2.269387      0.147470      8.093062
  C      -1.174150      1.191262      8.245564
  N      -0.402914      1.315166      6.981126
  C       0.248841      2.632265      6.857860
  C      -0.844482      3.698766      6.630091
  C       0.550214      0.199103      6.806729
  C       0.802620      0.039021      5.325309
  N      -0.468105      0.183320      4.624716
  H      -0.483237      4.436690      5.890874
  H      -1.042672      4.259440      7.564577
  H       0.948398      2.580705      6.013925
  H       0.837980      2.853697      7.764808
  H       1.237700     -0.957964      5.141837
  H       1.547415      0.773657      4.957085
  H       0.059792     -0.708146      7.184254
  H       1.471203      0.368957      7.392365
  H      -2.938560      0.242052      8.968531
  H      -1.853211     -0.880525      8.151630
  H      -1.626613      2.167741      8.451808
  H      -0.493807      0.943002      9.079239
  C      -3.280703      3.649442      6.667752
  C      -3.679443      4.996989      6.066300
  O      -4.595650      4.840837      4.961771
  C      -4.155320      5.145172      3.729000
  O      -3.008267      5.457444      3.459996
  C      -5.309306      5.141033      2.744199
  N      -6.446287      4.604505      3.167811
  C      -7.518214      4.673154      2.343369
  N      -7.586058      5.288248      1.177001
  C      -6.420552      5.815457      0.705840
  C      -6.426629      6.430733     -0.570963
  C      -5.255629      6.916154     -1.110073
  C      -4.040004      6.806866     -0.393654
  C      -4.002746      6.234074      0.860357
  C      -5.193295      5.732722      1.449041
  C      -0.514420     -0.534257      3.350162
  C      -1.092529      0.236193      2.163852
  O      -2.518348      0.202617      2.041511
  C      -3.186814      0.784793      3.168928
  O      -3.137448     -0.096821      4.261371
  C      -4.617366      1.074895      2.692781
  N      -5.615741      0.619652      3.430524
  C      -6.875878      0.842549      2.970678
  N      -7.232475      1.378904      1.821556
  C      -6.212685      1.854979      1.042493
  C      -6.520843      2.436600     -0.211292
  C      -5.516073      2.970728     -0.990423
  C      -4.176659      2.966991     -0.536747
  C      -3.845464      2.393361      0.673820
  C      -4.850138      1.794252      1.476538
  C      -4.215535     -0.472542      6.778460
  C      -5.342931     -0.001591      7.681988
  O      -5.842506      1.288724      7.227403
  C      -7.174582      1.435298      7.141667
  O      -7.997850      0.549767      7.304589
  C      -7.556796      2.854237      6.788313
  N      -6.836742      3.814371      7.351700
  C      -7.230231      5.092669      7.112760
  N      -8.214653      5.497992      6.336620
  C      -8.950869      4.520300      5.732271
  C     -10.011820      4.896961      4.872562
  C     -10.786275      3.929661      4.268974
  C     -10.536816      2.556785      4.507200
  C      -9.511839      2.158036      5.339154
  C      -8.684344      3.129339      5.959378
  H      -3.169078      3.831125      7.759966
  H      -4.121228      2.950975      6.552282
  H      -2.808357      5.582240      5.742607
  H      -4.249798      5.559287      6.817325
  H      -8.426882      4.186181      2.704089
  H      -7.376030      6.480744     -1.105722
  H      -5.259736      7.380066     -2.098260
  H      -3.118000      7.183722     -0.840149
  H      -3.068600      6.147271      1.409871
  H      -1.107557     -1.460149      3.476450
  H       0.512745     -0.826834      3.073220
  H      -0.730605     -0.234075      1.238822
  H      -0.741997      1.282240      2.197854
  H      -7.680953      0.511309      3.632288
  H      -7.567622      2.474094     -0.516715
  H      -5.756465      3.426614     -1.952597
  H      -3.400325      3.427135     -1.150243
  H      -2.818346      2.404798      1.030018
  H      -4.567696     -0.481546      5.739065
  H      -4.005015     -1.524067      7.067769
  H      -6.163506     -0.730372      7.664374
  H      -5.024804      0.152423      8.724358
  H      -6.661674      5.867743      7.636282
  H     -10.183482      5.961623      4.709422
  H     -11.598254      4.220184      3.600111
  H     -11.163512      1.805004      4.025154
  H      -9.336442      1.102284      5.537827
  N      -2.546070      1.966783      3.683782
96
Coordinates from ORCA-job orca E -6651.199047077961
  N      -2.054613      3.037009      6.203151
  Mo     -2.010847      1.220639      5.331903
  N      -3.001986      0.315384      6.838202
  C      -2.284492      0.139827      8.098468
  C      -1.185133      1.177682      8.258543
  N      -0.410193      1.300794      6.996420
  C       0.246891      2.614881      6.873850
  C      -0.845883      3.685639      6.677290
  C       0.536164      0.179477      6.821291
  C       0.806561      0.030913      5.341485
  N      -0.449432      0.208831      4.621170
  H      -0.478830      4.453191      5.971436
  H      -1.055886      4.210105      7.630729
  H       0.928409      2.567303      6.014882
  H       0.855358      2.827078      7.770373
  H       1.224461     -0.972727      5.153964
  H       1.571064      0.753863      4.991275
  H       0.033373     -0.727123      7.183748
  H       1.451364      0.335130      7.420145
  H      -2.962692      0.241377      8.966293
  H      -1.875576     -0.890541      8.165418
  H      -1.633896      2.155458      8.466385
  H      -0.508642      0.924034      9.093747
  C      -3.280917      3.650948      6.652758
  C      -3.663325      5.000282      6.045272
  O      -4.586584      4.845699      4.946861
  C      -4.152764      5.147381      3.711549
  O      -3.007079      5.459033      3.436658
  C      -5.311587      5.142064      2.731925
  N      -6.446523      4.603271      3.158806
  C      -7.520512      4.667736      2.336610
  N      -7.592273      5.280895      1.169324
  C      -6.428806      5.810163      0.694739
  C      -6.438193      6.421567     -0.583986
  C      -5.268944      6.908296     -1.126262
  C      -4.051992      6.804391     -0.411077
  C      -4.011679      6.235230      0.844564
  C      -5.200137      5.732421      1.436031
  C      -0.481474     -0.492393      3.337725
  C      -1.074279      0.282185      2.162124
  O      -2.499317      0.227038      2.037922
  C      -3.175111      0.792748      3.170084
  O      -3.115460     -0.099696      4.254221
  C      -4.609643      1.072419      2.697937
  N      -5.601852      0.610384      3.439745
  C      -6.865351      0.825171      2.985804
  N      -7.231256      1.358774      1.838498
  C      -6.218518      1.841356      1.054742
  C      -6.537418      2.420372     -0.197471
  C      -5.540689      2.962038     -0.981839
  C      -4.198970      2.968590     -0.534740
  C      -3.857374      2.397665      0.674455
  C      -4.853285      1.790458      1.482303
  C      -4.214110     -0.480679      6.761124
  C      -5.350497     -0.015044      7.655677
  O      -5.844060      1.278687      7.203032
  C      -7.175438      1.442570      7.146202
  O      -8.007405      0.569314      7.330253
  C      -7.547611      2.862598      6.786489
  N      -6.817114      3.820908      7.339482
  C      -7.203866      5.100594      7.095237
  N      -8.190429      5.507712      6.322590
  C      -8.936924      4.531135      5.728786
  C     -10.000581      4.908692      4.872808
  C     -10.784693      3.942073      4.280460
  C     -10.542506      2.569192      4.526577
  C      -9.514966      2.169807      5.354974
  C      -8.678066      3.140167      5.963218
  H      -3.188843      3.829970      7.747009
  H      -4.121678      2.955609      6.520645
  H      -2.786196      5.571750      5.713464
  H      -4.222897      5.575109      6.794821
  H      -8.427450      4.179190      2.700273
  H      -7.388550      6.467689     -1.117508
  H      -5.275518      7.369257     -2.115880
  H      -3.131484      7.182351     -0.859894
  H      -3.076458      6.151882      1.393063
  H      -1.055058     -1.432593      3.451883
  H       0.551604     -0.759756      3.056854
  H      -0.704047     -0.171531      1.232214
  H      -0.741133      1.333685      2.208511
  H      -7.664875      0.489587      3.651319
  H      -7.586312      2.449468     -0.497933
  H      -5.789486      3.415955     -1.942910
  H      -3.429159      3.434643     -1.152166
  H      -2.828857      2.417786      1.025666
  H      -4.556880     -0.485719      5.718629
  H      -4.005278     -1.533171      7.048222
  H      -6.171439     -0.743058      7.624257
  H      -5.044675      0.130934      8.703078
  H      -6.627689      5.875010      7.611467
  H     -10.166703      5.973337      4.703546
  H     -11.598904      4.233158      3.614486
  H     -11.177009      1.818054      4.053691
  H      -9.344811      1.114212      5.559921
  N      -2.545616      1.978626      3.694462
96
Coordinates from ORCA-job orca E -6651.199449947293
  N      -2.050762      3.034534      6.212714
  Mo     -2.005537      1.220190      5.336636
  N      -3.002075      0.305100      6.834523
  C      -2.299557      0.128171      8.102715
  C      -1.197595      1.161288      8.271740
  N      -0.419124      1.286751      7.012190
  C       0.241178      2.599188      6.892014
  C      -0.851769      3.672020      6.724231
  C       0.522141      0.161972      6.834414
  C       0.809453      0.026174      5.356179
  N      -0.431503      0.236967      4.617850
  H      -0.479158      4.467554      6.052584
  H      -1.074804      4.160537      7.694279
  H       0.906037      2.557396      6.019619
  H       0.866381      2.803031      7.779065
  H       1.210991     -0.983140      5.162890
  H       1.592054      0.738080      5.024087
  H       0.009359     -0.744912      7.181803
  H       1.431744      0.304715      7.445214
  H      -2.986529      0.234472      8.963145
  H      -1.896663     -0.904108      8.175954
  H      -1.644163      2.139308      8.482833
  H      -0.524594      0.901920      9.108035
  C      -3.283784      3.652725      6.637020
  C      -3.646514      5.005154      6.024858
  O      -4.577291      4.854733      4.932672
  C      -4.149435      5.152766      3.694836
  O      -3.004852      5.462899      3.414241
  C      -5.312740      5.145630      2.719984
  N      -6.445558      4.604321      3.149950
  C      -7.521148      4.663234      2.329311
  N      -7.596316      5.272790      1.160230
  C      -6.434932      5.804417      0.682471
  C      -6.447080      6.410226     -0.598978
  C      -5.279615      6.898838     -1.143952
  C      -4.061933      6.802713     -0.428685
  C      -4.019098      6.238698      0.829272
  C      -5.205427      5.733705      1.422967
  C      -0.448500     -0.447187      3.325673
  C      -1.057413      0.330108      2.160915
  O      -2.481240      0.251573      2.035020
  C      -3.165095      0.799943      3.171442
  O      -3.094949     -0.103117      4.247214
  C      -4.603433      1.068302      2.702456
  N      -5.589442      0.599723      3.448384
  C      -6.856165      0.805315      2.999784
  N      -7.231302      1.335550      1.854073
  C      -6.225710      1.824828      1.065790
  C      -6.555342      2.401021     -0.184854
  C      -5.566832      2.950606     -0.974230
  C      -4.222958      2.967807     -0.533579
  C      -3.870928      2.399654      0.674173
  C      -4.857914      1.784187      1.487034
  C      -4.213590     -0.490837      6.743833
  C      -5.357968     -0.029654      7.630175
  O      -5.844360      1.268298      7.180636
  C      -7.174072      1.450501      7.152352
  O      -8.014689      0.590281      7.357600
  C      -7.535633      2.871639      6.786056
  N      -6.794993      3.827926      7.328984
  C      -7.175027      5.108964      7.079479
  N      -8.164298      5.517999      6.311143
  C      -8.920753      4.542735      5.727521
  C      -9.987707      4.921279      4.876079
  C     -10.780633      3.955428      4.294036
  C     -10.544195      2.582533      4.546166
  C      -9.513684      2.182462      5.370431
  C      -8.668534      3.151814      5.967964
  H      -3.212790      3.827031      7.733354
  H      -4.125158      2.961992      6.485783
  H      -2.762146      5.560575      5.685208
  H      -4.193499      5.593516      6.773099
  H      -8.426356      4.173093      2.695948
  H      -7.397953      6.450795     -1.132148
  H      -5.288224      7.355556     -2.135585
  H      -3.142955      7.182358     -0.879390
  H      -3.083222      6.160474      1.377693
  H      -1.000257     -1.402299      3.427284
  H       0.590533     -0.687076      3.041314
  H      -0.678994     -0.106697      1.226300
  H      -0.742773      1.386995      2.219172
  H      -7.650099      0.464978      3.668898
  H      -7.606216      2.421165     -0.480577
  H      -5.824077      3.402511     -1.934131
  H      -3.459821      3.440115     -1.154714
  H      -2.841116      2.428637      1.020446
  H      -4.547678     -0.491351      5.698607
  H      -4.006791     -1.544456      7.028221
  H      -6.180056     -0.755774      7.585064
  H      -5.063745      0.107250      8.682304
  H      -6.590658      5.882599      7.587737
  H     -10.149275      5.985885      4.701861
  H     -11.597526      4.247150      3.631554
  H     -11.185626      1.832116      4.081407
  H      -9.347589      1.126992      5.580253
  N      -2.547787      1.989999      3.705927
96
Coordinates from ORCA-job orca E -6651.199865222588
  N      -2.050065      3.031186      6.222185
  Mo     -2.001480      1.218722      5.342008
  N      -3.002492      0.291901      6.830719
  C      -2.314720      0.112636      8.106257
  C      -1.211844      1.142370      8.285616
  N      -0.429408      1.273030      7.029267
  C       0.231823      2.585297      6.913571
  C      -0.862400      3.657820      6.771339
  C       0.508860      0.146791      6.847626
  C       0.812276      0.024449      5.371008
  N      -0.413558      0.266388      4.616176
  H      -0.484836      4.479699      6.134564
  H      -1.100376      4.110578      7.755606
  H       0.882212      2.551068      6.029862
  H       0.870537      2.781868      7.792737
  H       1.198994     -0.989432      5.170908
  H       1.611037      0.726319      5.056785
  H      -0.011372     -0.761349      7.180368
  H       1.413000      0.278473      7.469221
  H      -3.010452      0.221624      8.959378
  H      -1.916475     -0.921084      8.184172
  H      -1.657999      2.119637      8.500839
  H      -0.542325      0.877467      9.123009
  C      -3.289692      3.653943      6.619509
  C      -3.629968      5.010039      6.002742
  O      -4.568638      4.865531      4.916917
  C      -4.146723      5.158751      3.676334
  O      -3.003104      5.466302      3.389550
  C      -5.314566      5.148897      2.706376
  N      -6.444548      4.603611      3.139439
  C      -7.521993      4.656209      2.320663
  N      -7.601428      5.262250      1.149928
  C      -6.442896      5.797863      0.669035
  C      -6.458782      6.398532     -0.614864
  C      -5.293895      6.890968     -1.162439
  C      -4.075361      6.804307     -0.447181
  C      -4.029086      6.245038      0.812854
  C      -5.212408      5.735579      1.408561
  C      -0.414404     -0.400340      3.315568
  C      -1.039933      0.377934      2.161150
  O      -2.462129      0.275057      2.032968
  C      -3.155004      0.805226      3.173087
  O      -3.074132     -0.108169      4.240471
  C      -4.597066      1.060412      2.706239
  N      -5.576471      0.583120      3.455308
  C      -6.846389      0.777604      3.011492
  N      -7.231002      1.305037      1.867794
  C      -6.232998      1.803420      1.076046
  C      -6.573689      2.377583     -0.172497
  C      -5.594007      2.937340     -0.965828
  C      -4.248312      2.966714     -0.531056
  C      -3.885492      2.400604      0.674691
  C      -4.862846      1.774587      1.491486
  C      -4.213774     -0.503082      6.726219
  C      -5.365588     -0.045594      7.604601
  O      -5.843318      1.257487      7.159422
  C      -7.170403      1.458711      7.157643
  O      -8.019701      0.612074      7.382887
  C      -7.520324      2.881685      6.786795
  N      -6.769560      3.834486      7.321876
  C      -7.141817      5.117454      7.068819
  N      -8.133174      5.530381      6.305104
  C      -8.899550      4.557997      5.729311
  C      -9.968990      4.939722      4.882405
  C     -10.770352      3.976226      4.307792
  C     -10.540059      2.602738      4.562909
  C      -9.507453      2.199864      5.383088
  C      -8.654579      3.166587      5.973067
  H      -3.242150      3.822514      7.717740
  H      -4.131383      2.968754      6.446634
  H      -2.737523      5.547246      5.655108
  H      -4.162764      5.613205      6.749362
  H      -8.424877      4.163491      2.690404
  H      -7.410246      6.432361     -1.147566
  H      -5.305270      7.343754     -2.155914
  H      -3.158565      7.187367     -0.899614
  H      -3.092439      6.173251      1.361110
  H      -0.942473     -1.370532      3.404298
  H       0.630459     -0.611105      3.028675
  H      -0.653185     -0.042285      1.222404
  H      -0.744451      1.439951      2.230390
  H      -7.634434      0.430012      3.683226
  H      -7.626340      2.387473     -0.463822
  H      -5.859959      3.387919     -1.924081
  H      -3.492381      3.447110     -1.154984
  H      -2.854646      2.439517      1.016393
  H      -4.539299     -0.498440      5.678409
  H      -4.009704     -1.558052      7.007441
  H      -6.189559     -0.768684      7.545277
  H      -5.082822      0.081037      8.661313
  H      -6.548832      5.889003      7.570365
  H     -10.125587      6.004677      4.705405
  H     -11.589281      4.270305      3.648787
  H     -11.187970      1.854295      4.103841
  H      -9.345706      1.144041      5.595381
  N      -2.551377      1.999543      3.718060
96
Coordinates from ORCA-job orca E -6651.200303079109
  N      -2.052271      3.026558      6.231619
  Mo     -1.998391      1.215754      5.348180
  N      -3.003523      0.275384      6.826496
  C      -2.330713      0.092768      8.109058
  C      -1.228664      1.120545      8.300502
  N      -0.441324      1.259051      7.048335
  C       0.218845      2.572442      6.939170
  C      -0.877729      3.642520      6.818985
  C       0.496021      0.133258      6.862144
  C       0.815350      0.025233      5.387297
  N      -0.395213      0.296359      4.617051
  H      -0.495851      4.489019      6.217533
  H      -1.132504      4.059908      7.815078
  H       0.856965      2.547253      6.046138
  H       0.868028      2.762757      7.812136
  H       1.189141     -0.992093      5.179556
  H       1.628450      0.718307      5.091091
  H      -0.029355     -0.777093      7.180503
  H       1.394682      0.255670      7.493757
  H      -3.035537      0.202361      8.954688
  H      -1.935715     -0.941928      8.190140
  H      -1.676274      2.096087      8.520342
  H      -0.562953      0.850393      9.139295
  C      -3.298310      3.654749      6.599239
  C      -3.612666      5.015017      5.977693
  O      -4.560386      4.878339      4.899053
  C      -4.145550      5.165923      3.655205
  O      -3.003295      5.470922      3.360839
  C      -5.318776      5.151692      2.691302
  N      -6.444213      4.599638      3.128201
  C      -7.524254      4.643707      2.312191
  N      -7.610218      5.246008      1.139896
  C      -6.456279      5.788629      0.655199
  C      -6.478301      6.384369     -0.630971
  C      -5.317749      6.884024     -1.181701
  C      -4.097821      6.810256     -0.467141
  C      -4.045800      6.255469      0.794732
  C      -5.224238      5.737854      1.392917
  C      -0.378608     -0.352745      3.308429
  C      -1.020496      0.424823      2.163392
  O      -2.440485      0.296777      2.031909
  C      -3.143745      0.808023      3.174703
  O      -3.052535     -0.115228      4.233825
  C      -4.589009      1.048677      2.708185
  N      -5.562124      0.561563      3.459114
  C      -6.834781      0.743478      3.018562
  N      -7.228047      1.268382      1.876793
  C      -6.237312      1.777349      1.083084
  C      -6.588198      2.350190     -0.163186
  C      -5.617114      2.921587     -0.958874
  C      -4.270197      2.963743     -0.528608
  C      -3.897368      2.398937      0.674894
  C      -4.865331      1.761120      1.494101
  C      -4.215065     -0.517619      6.707513
  C      -5.374025     -0.062987      7.577862
  O      -5.840950      1.246523      7.138877
  C      -7.164496      1.467803      7.161347
  O      -8.022940      0.635120      7.403431
  C      -7.501157      2.893702      6.788932
  N      -6.740592      3.840999      7.319877
  C      -7.104148      5.126753      7.066614
  N      -8.096992      5.546376      6.308362
  C      -8.873064      4.579049      5.736682
  C      -9.944672      4.967082      4.895405
  C     -10.754062      4.008090      4.324256
  C     -10.529648      2.633077      4.576941
  C      -9.495356      2.224394      5.392017
  C      -8.635518      3.186307      5.978913
  H      -3.277435      3.816744      7.698975
  H      -4.139882      2.976293      6.401794
  H      -2.711360      5.531226      5.621309
  H      -4.128830      5.634700      6.722410
  H      -8.423267      4.146095      2.685579
  H      -7.430720      6.408982     -1.162578
  H      -5.333711      7.333062     -2.176873
  H      -3.184633      7.199595     -0.921667
  H      -3.107923      6.192713      1.342261
  H      -0.881549     -1.337767      3.384057
  H       0.671877     -0.533243      3.020405
  H      -0.624994      0.020851      1.221202
  H      -0.744661      1.491656      2.242835
  H      -7.617235      0.386755      3.691488
  H      -7.642170      2.349117     -0.451229
  H      -5.891139      3.371454     -1.915280
  H      -3.521330      3.453417     -1.154016
  H      -2.865930      2.448169      1.013044
  H      -4.531776     -0.507071      5.657150
  H      -4.014630     -1.574207      6.985062
  H      -6.200848     -0.781509      7.503093
  H      -5.103007      0.051527      8.639163
  H      -6.502140      5.894341      7.563620
  H     -10.096335      6.032998      4.719554
  H     -11.574769      4.306955      3.669552
  H     -11.183458      1.888323      4.120108
  H      -9.337810      1.167439      5.602654
  N      -2.555339      2.006796      3.730777
96
Coordinates from ORCA-job orca E -6651.200764813044
  N      -2.056939      3.020066      6.240518
  Mo     -1.995760      1.210249      5.355751
  N      -3.005210      0.255472      6.822657
  C      -2.347952      0.069046      8.112161
  C      -1.248561      1.096315      8.317357
  N      -0.454902      1.244580      7.070600
  C       0.202428      2.560180      6.969345
  C      -0.897266      3.626047      6.865800
  C       0.483539      0.120907      6.880271
  C       0.819059      0.026984      5.407538
  N      -0.376097      0.324714      4.622427
  H      -0.511481      4.494216      6.298232
  H      -1.170357      4.010801      7.870550
  H       0.831062      2.544440      6.069298
  H       0.858623      2.745866      7.838146
  H       1.181889     -0.992911      5.192324
  H       1.644917      0.712275      5.129247
  H      -0.044926     -0.792370      7.184918
  H       1.376535      0.236101      7.521443
  H      -3.062466      0.177440      8.949850
  H      -1.954736     -0.966128      8.195463
  H      -1.699511      2.069260      8.541668
  H      -0.587323      0.821533      9.158237
  C      -3.309045      3.654785      6.574934
  C      -3.594789      5.018552      5.946631
  O      -4.553357      4.890086      4.876838
  C      -4.147891      5.170533      3.628727
  O      -3.007659      5.472622      3.324162
  C      -5.328147      5.149581      2.673093
  N      -6.446189      4.586178      3.115016
  C      -7.530474      4.619505      2.303951
  N      -7.627241      5.219610      1.131299
  C      -6.480930      5.774470      0.641768
  C      -6.513782      6.368137     -0.645189
  C      -5.360744      6.881133     -1.199901
  C      -4.138074      6.823897     -0.488284
  C      -4.075792      6.270784      0.773945
  C      -5.245930      5.738391      1.375297
  C      -0.340595     -0.307212      3.306511
  C      -0.997512      0.468050      2.169316
  O      -2.414686      0.314397      2.032776
  C      -3.130132      0.806820      3.176701
  O      -3.029839     -0.125359      4.228251
  C      -4.577667      1.031768      2.707631
  N      -5.545290      0.532000      3.457339
  C      -6.819808      0.699575      3.017260
  N      -7.219977      1.223521      1.877592
  C      -6.235703      1.746563      1.085380
  C      -6.594987      2.320447     -0.157971
  C      -5.631856      2.906969     -0.952391
  C      -4.284862      2.962966     -0.523586
  C      -3.903694      2.397076      0.676977
  C      -4.862899      1.744119      1.494923
  C      -4.217368     -0.534624      6.688333
  C      -5.383579     -0.081716      7.549855
  O      -5.836887      1.235543      7.118613
  C      -7.156101      1.477964      7.161298
  O      -8.024685      0.659810      7.416425
  C      -7.476789      2.908434      6.791572
  N      -6.706056      3.847115      7.323070
  C      -7.058580      5.137024      7.073808
  N      -8.051773      5.567661      6.322098
  C      -8.838104      4.608741      5.749891
  C      -9.910937      5.007911      4.915432
  C     -10.728527      4.056818      4.342502
  C     -10.510821      2.678930      4.585774
  C      -9.475825      2.259772      5.394543
  C      -8.609366      3.213397      5.984371
  H      -3.318145      3.811066      7.675312
  H      -4.149486      2.983489      6.351179
  H      -2.684462      5.510692      5.579376
  H      -4.091408      5.657181      6.688603
  H      -8.423026      4.113133      2.681752
  H      -7.468102      6.380930     -1.173895
  H      -5.384886      7.328672     -2.195641
  H      -3.231087      7.224643     -0.945453
  H      -3.135613      6.219914      1.319009
  H      -0.818185     -1.306079      3.369310
  H       0.715154     -0.457697      3.019363
  H      -0.592252      0.080057      1.224577
  H      -0.741903      1.539354      2.258545
  H      -7.597425      0.330249      3.688515
  H      -7.649495      2.307331     -0.445052
  H      -5.912609      3.358069     -1.906351
  H      -3.542629      3.464693     -1.147519
  H      -2.872562      2.457319      1.013893
  H      -4.524541     -0.517832      5.635324
  H      -4.021598     -1.592993      6.962140
  H      -6.214281     -0.793889      7.457889
  H      -5.125287      0.018931      8.615839
  H      -6.446437      5.897803      7.569074
  H     -10.056736      6.075691      4.745727
  H     -11.550281      4.364215      3.693007
  H     -11.170286      1.940554      4.126594
  H      -9.323051      1.200555      5.597982
  N      -2.558435      2.009991      3.744066
96
Coordinates from ORCA-job orca E -6651.201246748527
  N      -2.059866      3.011654      6.248139
  Mo     -1.992529      1.201474      5.365052
  N      -3.007479      0.233965      6.820479
  C      -2.366294      0.043958      8.116968
  C      -1.269785      1.070781      8.336250
  N      -0.468617      1.227856      7.095733
  C       0.186511      2.545330      7.001848
  C      -0.915466      3.607250      6.909682
  C       0.470815      0.106008      6.902793
  C       0.822492      0.024289      5.432537
  N      -0.356848      0.347262      4.632967
  H      -0.525141      4.493330      6.373320
  H      -1.206876      3.963728      7.920027
  H       0.807533      2.537296      6.096350
  H       0.847665      2.727538      7.867679
  H       1.174665     -0.998114      5.210826
  H       1.660653      0.701322      5.171517
  H      -0.060380     -0.809686      7.195238
  H       1.358240      0.214959      7.552929
  H      -3.090771      0.151245      8.946248
  H      -1.974789     -0.991635      8.202640
  H      -1.724258      2.041241      8.564010
  H      -0.613854      0.791784      9.179942
  C      -3.316112      3.655918      6.546825
  C      -3.569035      5.022523      5.909538
  O      -4.541939      4.903869      4.851698
  C      -4.149978      5.175858      3.597827
  O      -3.012893      5.474352      3.278654
  C      -5.340411      5.146621      2.654769
  N      -6.447025      4.566609      3.104251
  C      -7.538247      4.586701      2.301899
  N      -7.652128      5.186287      1.130495
  C      -6.517748      5.759441      0.633779
  C      -6.568423      6.354274     -0.652105
  C      -5.427520      6.887853     -1.212864
  C      -4.199969      6.851535     -0.508095
  C      -4.120613      6.296737      0.752514
  C      -5.277511      5.741823      1.358991
  C      -0.302459     -0.268950      3.310853
  C      -0.971782      0.503071      2.179448
  O      -2.385743      0.325620      2.036640
  C      -3.114168      0.801078      3.179863
  O      -3.007418     -0.138447      4.225191
  C      -4.562535      1.011786      2.705354
  N      -5.526829      0.500637      3.451701
  C      -6.801888      0.655475      3.009184
  N      -7.205720      1.179803      1.871098
  C      -6.225636      1.716335      1.083051
  C      -6.589856      2.293685     -0.157229
  C      -5.632321      2.895170     -0.947269
  C      -4.286160      2.962050     -0.517086
  C      -3.899952      2.392452      0.680241
  C      -4.853034      1.725009      1.493945
  C      -4.220951     -0.552010      6.671277
  C      -5.394362     -0.097547      7.522208
  O      -5.831898      1.227222      7.096609
  C      -7.146207      1.491171      7.156329
  O      -8.025128      0.688331      7.424305
  C      -7.449719      2.925873      6.787744
  N      -6.667431      3.855627      7.317914
  C      -7.008045      5.149658      7.072042
  N      -8.003207      5.591615      6.329464
  C      -8.801738      4.641460      5.759157
  C      -9.878364      5.052163      4.935289
  C     -10.705896      4.109311      4.362764
  C     -10.493705      2.728481      4.594538
  C      -9.455521      2.298470      5.393417
  C      -8.581343      3.243514      5.984822
  H      -3.356777      3.808153      7.646659
  H      -4.155499      2.993119      6.296779
  H      -2.649500      5.485646      5.527877
  H      -4.040883      5.683460      6.648152
  H      -8.420688      4.067005      2.685761
  H      -7.526190      6.352150     -1.174762
  H      -5.465216      7.336532     -2.207705
  H      -3.302968      7.269733     -0.969419
  H      -3.176420      6.261187      1.292051
  H      -0.756397     -1.279755      3.361931
  H       0.757918     -0.391888      3.026456
  H      -0.556726      0.129568      1.233128
  H      -0.735084      1.578121      2.277320
  H      -7.576518      0.273884      3.676655
  H      -7.644112      2.270569     -0.445649
  H      -5.917182      3.349483     -1.898551
  H      -3.548645      3.475643     -1.137084
  H      -2.869750      2.461273      1.018094
  H      -4.517781     -0.530739      5.615487
  H      -4.031234     -1.611818      6.943466
  H      -6.229718     -0.802021      7.413533
  H      -5.149534     -0.009421      8.592562
  H      -6.383294      5.903329      7.562566
  H     -10.018833      6.121800      4.772742
  H     -11.530725      4.425544      3.721408
  H     -11.159768      1.996763      4.134138
  H      -9.306505      1.236913      5.587984
  N      -2.558458      2.008288      3.757758
96
Coordinates from ORCA-job orca E -6651.201753051005
  N      -2.059945      3.001911      6.253787
  Mo     -1.988539      1.189796      5.375897
  N      -3.010042      0.212444      6.820752
  C      -2.384886      0.019520      8.124042
  C      -1.291015      1.045593      8.356754
  N      -0.481579      1.209524      7.122917
  C       0.172420      2.528295      7.035308
  C      -0.930401      3.587285      6.948371
  C       0.458247      0.088685      6.929111
  C       0.825338      0.016106      5.461547
  N      -0.338244      0.362435      4.648233
  H      -0.534432      4.486885      6.438861
  H      -1.239540      3.921546      7.961259
  H       0.788284      2.525477      6.126190
  H       0.836161      2.708273      7.899646
  H       1.166802     -1.009018      5.234920
  H       1.675365      0.684097      5.216199
  H      -0.075654     -0.828605      7.211460
  H       1.340440      0.192334      7.587351
  H      -3.119191      0.126425      8.944718
  H      -1.995362     -1.016539      8.212583
  H      -1.748598      2.014061      8.586597
  H      -0.641044      0.762914      9.203878
  C      -3.318299      3.657865      6.515438
  C      -3.537466      5.024974      5.865292
  O      -4.527446      4.915392      4.822347
  C      -4.152698      5.176406      3.561277
  O      -3.019648      5.469084      3.223168
  C      -5.356050      5.137692      2.634910
  N      -6.447431      4.536534      3.093975
  C      -7.548119      4.542213      2.304198
  N      -7.684987      5.143789      1.136283
  C      -6.566710      5.740724      0.630654
  C      -6.641966      6.341264     -0.651398
  C      -5.517888      6.902487     -1.219465
  C      -4.283607      6.889983     -0.525509
  C      -4.180573      6.328868      0.730662
  C      -5.319186      5.743794      1.343335
  C      -0.265924     -0.240375      3.321240
  C      -0.944633      0.527979      2.193615
  O      -2.355284      0.329437      2.043880
  C      -3.096727      0.791372      3.184632
  O      -2.987067     -0.153650      4.225553
  C      -4.544283      0.991195      2.701949
  N      -5.507822      0.469221      3.441798
  C      -6.781904      0.613723      2.993515
  N      -7.185532      1.140485      1.856594
  C      -6.206961      1.690645      1.076393
  C      -6.572090      2.274739     -0.160431
  C      -5.617523      2.892292     -0.941661
  C      -4.273446      2.967605     -0.506067
  C      -3.886019      2.390647      0.687448
  C      -4.835832      1.707860      1.492445
  C      -4.225438     -0.568447      6.658003
  C      -5.405553     -0.109350      7.497209
  O      -5.826294      1.222044      7.074447
  C      -7.135558      1.506650      7.146974
  O      -8.024346      0.719206      7.427688
  C      -7.421587      2.945307      6.778975
  N      -6.627412      3.865868      7.307321
  C      -6.955457      5.163949      7.064523
  N      -7.953439      5.617569      6.332772
  C      -8.764899      4.676563      5.765221
  C      -9.846281      5.099308      4.953799
  C     -10.683874      4.165129      4.381471
  C     -10.476131      2.781269      4.599334
  C      -9.433866      2.339885      5.386616
  C      -8.552227      3.275948      5.980482
  H      -3.390113      3.809794      7.613302
  H      -4.156295      3.003153      6.241845
  H      -2.609932      5.455501      5.465435
  H      -3.980538      5.710815      6.599069
  H      -8.417019      4.005128      2.695258
  H      -7.604546      6.322315     -1.164841
  H      -5.574375      7.355971     -2.211257
  H      -3.400477      7.331605     -0.991807
  H      -3.230917      6.311084      1.261620
  H      -0.699411     -1.260790      3.362386
  H       0.798354     -0.339901      3.041153
  H      -0.520071      0.167340      1.246528
  H      -0.725132      1.606049      2.299170
  H      -7.555846      0.220314      3.654622
  H      -7.625177      2.243491     -0.453192
  H      -5.903462      3.352622     -1.889775
  H      -3.538555      3.493946     -1.118565
  H      -2.857681      2.465981      1.029346
  H      -4.511755     -0.544746      5.599465
  H      -4.042797     -1.629249      6.930809
  H      -6.245844     -0.805555      7.373440
  H      -5.174212     -0.031328      8.571415
  H      -6.316777      5.910152      7.548617
  H      -9.981915      6.170847      4.799751
  H     -11.512501      4.490605      3.749680
  H     -11.148625      2.056552      4.137150
  H      -9.287633      1.275881      5.570188
  N      -2.555286      2.001710      3.771454
96
Coordinates from ORCA-job orca E -6651.202221763179
  N      -2.057244      2.991563      6.257405
  Mo     -1.982919      1.176864      5.386183
  N      -3.013632      0.193740      6.821184
  C      -2.404928     -0.000922      8.131511
  C      -1.312597      1.023422      8.376519
  N      -0.493941      1.190957      7.149679
  C       0.160509      2.510072      7.067111
  C      -0.942331      3.567173      6.982666
  C       0.445278      0.069687      6.957843
  C       0.827968      0.002999      5.493398
  N      -0.319733      0.370717      4.666469
  H      -0.540373      4.477932      6.497850
  H      -1.269026      3.882057      7.996442
  H       0.772790      2.510417      6.155507
  H       0.825886      2.688290      7.930582
  H       1.158935     -1.025030      5.263749
  H       1.689387      0.661398      5.262414
  H      -0.092438     -0.848008      7.231578
  H       1.321927      0.168336      7.624339
  H      -3.148911      0.107491      8.943252
  H      -2.018568     -1.037761      8.224458
  H      -1.772080      1.990984      8.606306
  H      -0.669508      0.737731      9.227914
  C      -3.316196      3.659430      6.483443
  C      -3.503764      5.025380      5.819396
  O      -4.511456      4.924351      4.792471
  C      -4.156703      5.175182      3.523874
  O      -3.028935      5.462458      3.164331
  C      -5.374867      5.126375      2.617479
  N      -6.447360      4.499798      3.087084
  C      -7.559232      4.489664      2.312985
  N      -7.724140      5.095573      1.150998
  C      -6.625836      5.720737      0.635455
  C      -6.731215      6.329740     -0.640460
  C      -5.628021      6.923000     -1.217073
  C      -4.385719      6.936087     -0.537465
  C      -4.253599      6.366163      0.712059
  C      -5.369586      5.746328      1.332093
  C      -0.229948     -0.220845      3.335737
  C      -0.914179      0.544087      2.209707
  O      -2.321590      0.328156      2.051286
  C      -3.075934      0.779192      3.188387
  O      -2.965746     -0.169931      4.226317
  C      -4.521772      0.968967      2.696070
  N      -5.485851      0.436613      3.427820
  C      -6.758096      0.572113      2.971878
  N      -7.159252      1.101459      1.835310
  C      -6.180642      1.664534      1.064578
  C      -6.544087      2.255870     -0.169325
  C      -5.590833      2.888854     -0.939757
  C      -4.249713      2.971587     -0.496244
  C      -3.863592      2.386899      0.693985
  C      -4.811918      1.689485      1.488299
  C      -4.231116     -0.581544      6.645301
  C      -5.417582     -0.116976      7.472510
  O      -5.821856      1.220336      7.051613
  C      -7.126071      1.524170      7.134396
  O      -8.024177      0.750874      7.424552
  C      -7.394770      2.966857      6.768400
  N      -6.589550      3.877393      7.297159
  C      -6.904504      5.179673      7.058712
  N      -7.903557      5.646026      6.336444
  C      -8.727249      4.715142      5.769530
  C      -9.811474      5.151283      4.969085
  C     -10.658817      4.226957      4.394956
  C     -10.457210      2.839927      4.598420
  C      -9.412659      2.385775      5.375407
  C      -8.523523      3.311643      5.973566
  H      -3.416226      3.813716      7.578372
  H      -4.152500      3.011749      6.189730
  H      -2.570254      5.423631      5.400603
  H      -3.917475      5.734921      6.547858
  H      -8.411199      3.931277      2.711546
  H      -7.699513      6.292468     -1.142058
  H      -5.707565      7.383413     -2.204096
  H      -3.519772      7.404695     -1.009658
  H      -3.297452      6.367801      1.231719
  H      -0.646281     -1.248877      3.367982
  H       0.837748     -0.300989      3.061537
  H      -0.479892      0.194107      1.263024
  H      -0.709462      1.624435      2.321894
  H      -7.532634      0.167769      3.625560
  H      -7.595342      2.217651     -0.468220
  H      -5.875859      3.355573     -1.885067
  H      -3.516133      3.510123     -1.099737
  H      -2.837777      2.467989      1.041961
  H      -4.506713     -0.556114      5.584033
  H      -4.056175     -1.643240      6.919415
  H      -6.262366     -0.805171      7.334640
  H      -5.199494     -0.047625      8.550135
  H      -6.252845      5.917564      7.538369
  H      -9.941111      6.224847      4.824127
  H     -11.489713      4.562745      3.771580
  H     -11.136070      2.123155      4.133114
  H      -9.270587      1.319212      5.547497
  N      -2.547324      1.992094      3.782562
96
Coordinates from ORCA-job orca E -6651.202701026530
  N      -2.054726      2.981199      6.260582
  Mo     -1.978051      1.163559      5.396997
  N      -3.017564      0.174703      6.822242
  C      -2.424765     -0.022238      8.138998
  C      -1.334296      1.000502      8.396431
  N      -0.506603      1.172292      7.176707
  C       0.147836      2.492101      7.099647
  C      -0.954912      3.547302      7.015240
  C       0.432434      0.051001      6.986458
  C       0.829824     -0.009955      5.525073
  N      -0.302430      0.377915      4.685684
  H      -0.547105      4.467793      6.553782
  H      -1.299153      3.844804      8.028591
  H       0.757905      2.495579      6.186497
  H       0.813396      2.668941      7.963267
  H       1.150847     -1.040542      5.292155
  H       1.701746      0.639210      5.307893
  H      -0.108324     -0.867298      7.252055
  H       1.303837      0.145250      7.660534
  H      -3.178053      0.087126      8.941993
  H      -2.041313     -1.059799      8.235503
  H      -1.795882      1.966931      8.626578
  H      -0.697959      0.711588      9.251840
  C      -3.313122      3.661172      6.450136
  C      -3.469011      5.024327      5.770632
  O      -4.495040      4.931822      4.760969
  C      -4.161313      5.169913      3.484574
  O      -3.039094      5.448855      3.102009
  C      -5.394969      5.111684      2.599951
  N      -6.447649      4.460236      3.080521
  C      -7.570941      4.434672      2.323237
  N      -7.764691      5.044642      1.167883
  C      -6.687457      5.697767      0.642286
  C      -6.824084      6.315514     -0.626432
  C      -5.743194      6.941138     -1.211244
  C      -4.493263      6.979973     -0.546640
  C      -4.330878      6.400774      0.695077
  C      -5.422673      5.745763      1.321930
  C      -0.195736     -0.202980      3.351744
  C      -0.884855      0.558302      2.226781
  O      -2.288850      0.325627      2.059960
  C      -3.055932      0.766661      3.192848
  O      -2.946487     -0.186108      4.228257
  C      -4.499323      0.948081      2.689985
  N      -5.464966      0.404665      3.411499
  C      -6.734462      0.531486      2.945689
  N      -7.131193      1.064445      1.809286
  C      -6.151523      1.641614      1.050572
  C      -6.511224      2.241534     -0.180296
  C      -5.558293      2.891311     -0.937060
  C      -4.221125      2.981285     -0.482926
  C      -3.838202      2.387246      0.703758
  C      -4.786126      1.673962      1.484469
  C      -4.237414     -0.594505      6.634024
  C      -5.429499     -0.122892      7.449239
  O      -5.816626      1.219932      7.029099
  C      -7.115486      1.543089      7.121110
  O      -8.022561      0.784673      7.422318
  C      -7.366532      2.989391      6.756115
  N      -6.549520      3.889963      7.283611
  C      -6.850750      5.196177      7.048145
  N      -7.851356      5.674998      6.336204
  C      -8.688151      4.754166      5.771788
  C      -9.775880      5.203376      4.983439
  C     -10.633654      4.288791      4.409062
  C     -10.438093      2.898821      4.598393
  C      -9.390670      2.432225      5.364136
  C      -8.493559      3.348021      5.965340
  H      -3.441457      3.819651      7.541084
  H      -4.147074      3.019937      6.137233
  H      -2.530815      5.388487      5.331864
  H      -3.851342      5.757969      6.492423
  H      -8.405230      3.855392      2.729448
  H      -7.797897      6.260080     -1.115560
  H      -5.846705      7.408779     -2.192639
  H      -3.645767      7.475949     -1.024352
  H      -3.368527      6.421941      1.202941
  H      -0.595635     -1.237888      3.375769
  H       0.875020     -0.264824      3.083810
  H      -0.441275      0.218589      1.280665
  H      -0.694469      1.640644      2.345162
  H      -7.510532      0.115089      3.589808
  H      -7.559927      2.196359     -0.487493
  H      -5.840918      3.365649     -1.879328
  H      -3.488175      3.533252     -1.075021
  H      -2.815689      2.473904      1.059976
  H      -4.502644     -0.568057      5.570210
  H      -4.070604     -1.656933      6.910078
  H      -6.279008     -0.802610      7.298353
  H      -5.224279     -0.061094      8.529898
  H      -6.185006      5.925761      7.521247
  H      -9.899469      6.278792      4.847118
  H     -11.467316      4.634607      3.794932
  H     -11.123709      2.189923      4.130901
  H      -9.252563      1.363285      5.524813
  N      -2.539682      1.981666      3.793981
96
Coordinates from ORCA-job orca E -6651.203218627285
  N      -2.052090      2.971065      6.263862
  Mo     -1.974598      1.150387      5.408296
  N      -3.021769      0.154344      6.823477
  C      -2.444228     -0.045863      8.146006
  C      -1.355942      0.975311      8.416266
  N      -0.519926      1.152485      7.203666
  C       0.134344      2.473159      7.133339
  C      -0.968269      3.526521      7.048451
  C       0.418769      0.031337      7.013419
  C       0.829934     -0.022659      5.554881
  N      -0.286777      0.386404      4.704394
  H      -0.554650      4.456474      6.611242
  H      -1.330592      3.806425      8.060615
  H       0.742661      2.480477      6.218967
  H       0.799486      2.647990      7.997664
  H       1.140492     -1.055531      5.317287
  H       1.712185      0.616987      5.351789
  H      -0.124693     -0.887762      7.270525
  H       1.285383      0.120672      7.694393
  H      -3.206410      0.063633      8.940517
  H      -2.063407     -1.084123      8.244862
  H      -1.819777      1.940296      8.647768
  H      -0.725933      0.682555      9.275081
  C      -3.308071      3.665046      6.413811
  C      -3.427262      5.024818      5.718196
  O      -4.473689      4.945562      4.728094
  C      -4.162370      5.167293      3.443453
  O      -3.045713      5.432187      3.035563
  C      -5.412681      5.103391      2.583069
  N      -6.447313      4.433300      3.076947
  C      -7.582232      4.394906      2.337471
  N      -7.802809      5.005444      1.187278
  C      -6.744918      5.680100      0.649541
  C      -6.910694      6.302372     -0.613455
  C      -5.850437      6.953413     -1.208321
  C      -4.593195      7.014972     -0.559293
  C      -4.402395      6.430356      0.675837
  C      -5.471790      5.747557      1.311418
  C      -0.163653     -0.182363      3.366782
  C      -0.858507      0.575663      2.243595
  O      -2.258847      0.325805      2.069425
  C      -3.038301      0.755828      3.198235
  O      -2.929850     -0.201108      4.230466
  C      -4.478696      0.930765      2.684757
  N      -5.447185      0.378851      3.395950
  C      -6.713419      0.500123      2.919793
  N      -7.104092      1.038176      1.783659
  C      -6.121902      1.626992      1.037324
  C      -6.475815      2.236463     -0.190585
  C      -5.521243      2.899724     -0.933463
  C      -4.187963      2.992667     -0.468504
  C      -3.810267      2.388469      0.714714
  C      -4.759989      1.662566      1.481553
  C      -4.244531     -0.608140      6.624541
  C      -5.440618     -0.127558      7.428833
  O      -5.811227      1.219681      7.007598
  C      -7.104044      1.562065      7.112817
  O      -8.017923      0.819670      7.432626
  C      -7.339721      3.009843      6.743033
  N      -6.509523      3.903449      7.261429
  C      -6.798514      5.212033      7.023030
  N      -7.804085      5.699185      6.323778
  C      -8.655691      4.785202      5.770225
  C      -9.750719      5.242805      4.996971
  C     -10.620238      4.334543      4.430136
  C     -10.428360      2.942772      4.610283
  C      -9.374482      2.468254      5.362261
  C      -8.468132      3.377605      5.958862
  H      -3.467527      3.828315      7.499430
  H      -4.139284      3.031609      6.079542
  H      -2.484853      5.348811      5.257574
  H      -3.771898      5.784408      6.432237
  H      -8.400864      3.800409      2.753532
  H      -7.889919      6.231275     -1.089605
  H      -5.976336      7.424993     -2.185195
  H      -3.762873      7.532649     -1.044076
  H      -3.433945      6.468129      1.171236
  H      -0.546158     -1.224102      3.381853
  H       0.909827     -0.225003      3.104943
  H      -0.406696      0.246887      1.297516
  H      -0.682534      1.659727      2.368370
  H      -7.492111      0.073208      3.553779
  H      -7.521818      2.187636     -0.506385
  H      -5.799919      3.382361     -1.872699
  H      -3.454071      3.555765     -1.048854
  H      -2.790899      2.477414      1.079402
  H      -4.500580     -0.581821      5.558540
  H      -4.086196     -1.671011      6.903517
  H      -6.295083     -0.798777      7.267699
  H      -5.246463     -0.071378      8.511884
  H      -6.116582      5.935851      7.481843
  H      -9.869993      6.319250      4.865041
  H     -11.459584      4.686750      3.827520
  H     -11.121766      2.239049      4.146476
  H      -9.238316      1.397860      5.515189
  N      -2.534078      1.972273      3.806739
96
Coordinates from ORCA-job orca E -6651.203782943893
  N      -2.053549      2.961254      6.266101
  Mo     -1.973832      1.137235      5.419790
  N      -3.026257      0.131651      6.824834
  C      -2.462649     -0.072617      8.152221
  C      -1.378644      0.948805      8.435954
  N      -0.535074      1.134466      7.230653
  C       0.116223      2.457570      7.168832
  C      -0.987582      3.507489      7.080460
  C       0.405621      0.015646      7.039019
  C       0.829251     -0.030622      5.583100
  N      -0.273193      0.397170      4.723077
  H      -0.569296      4.446256      6.666605
  H      -1.369233      3.771050      8.089991
  H       0.725026      2.470158      6.254762
  H       0.778326      2.631342      8.035644
  H       1.131091     -1.065025      5.340343
  H       1.720108      0.601081      5.393310
  H      -0.138070     -0.905493      7.288101
  H       1.267947      0.101950      7.725867
  H      -3.233283      0.034431      8.938812
  H      -2.082298     -1.110948      8.251597
  H      -1.846629      1.911116      8.670035
  H      -0.754130      0.652455      9.297593
  C      -3.306320      3.668779      6.372838
  C      -3.387231      5.023806      5.660253
  O      -4.453760      4.960884      4.690028
  C      -4.164349      5.165582      3.397772
  O      -3.053343      5.414312      2.965101
  C      -5.430322      5.097393      2.561185
  N      -6.449101      4.413318      3.068551
  C      -7.594710      4.364314      2.346005
  N      -7.838843      4.973376      1.199810
  C      -6.798092      5.664902      0.650051
  C      -6.989593      6.289646     -0.608061
  C      -5.947641      6.961037     -1.212654
  C      -4.683969      7.041873     -0.578256
  C      -4.467987      6.453729      0.651021
  C      -5.517572      5.748825      1.295167
  C      -0.133398     -0.158981      3.381857
  C      -0.835275      0.594548      2.260444
  O      -2.231519      0.325695      2.079871
  C      -3.023518      0.744345      3.204223
  O      -2.915879     -0.216435      4.233301
  C      -4.460521      0.913596      2.679785
  N      -5.432024      0.352610      3.379678
  C      -6.694761      0.469640      2.893071
  N      -7.079016      1.015071      1.758234
  C      -6.094118      1.616064      1.025326
  C      -6.441852      2.236861     -0.198754
  C      -5.485261      2.913369     -0.926917
  C      -4.155920      3.007613     -0.450997
  C      -3.783912      2.391923      0.728061
  C      -4.735775      1.653173      1.479944
  C      -4.251673     -0.624507      6.616010
  C      -5.450544     -0.135706      7.411469
  O      -5.804816      1.216159      6.990955
  C      -7.091235      1.577090      7.110459
  O      -8.010640      0.850280      7.449470
  C      -7.312217      3.026508      6.737863
  N      -6.470162      3.912829      7.249255
  C      -6.747355      5.223759      7.009109
  N      -7.757517      5.719696      6.322697
  C      -8.622468      4.812935      5.777771
  C      -9.723690      5.279344      5.018721
  C     -10.602816      4.377682      4.456029
  C     -10.413830      2.984018      4.624670
  C      -9.354697      2.501157      5.363910
  C      -8.441132      3.403760      5.959322
  H      -3.500316      3.837784      7.451373
  H      -4.132581      3.042337      6.015045
  H      -2.441916      5.304768      5.177796
  H      -3.691231      5.809071      6.365086
  H      -8.399916      3.758703      2.772256
  H      -7.973610      6.205471     -1.072065
  H      -6.093341      7.434930     -2.185638
  H      -3.868914      7.576892     -1.070046
  H      -3.493991      6.504830      1.134424
  H      -0.496804     -1.207698      3.388055
  H       0.942501     -0.180981      3.126207
  H      -0.375725      0.277034      1.314259
  H      -0.674923      1.680341      2.390982
  H      -7.476194      0.031397      3.515911
  H      -7.485048      2.185545     -0.523290
  H      -5.759664      3.405382     -1.862546
  H      -3.420761      3.581720     -1.018824
  H      -2.767769      2.481954      1.101347
  H      -4.499964     -0.597682      5.548240
  H      -4.101062     -1.687907      6.896845
  H      -6.310060     -0.798176      7.240672
  H      -5.266046     -0.086189      8.496555
  H      -6.050075      5.941326      7.454627
  H      -9.839325      6.356909      4.892879
  H     -11.446963      4.736635      3.864227
  H     -11.113415      2.285765      4.161879
  H      -9.219646      1.429193      5.506963
  N      -2.532177      1.962226      3.819974
96
Coordinates from ORCA-job orca E -6651.204373734095
  N      -2.051236      2.950518      6.266123
  Mo     -1.972467      1.121808      5.432112
  N      -3.030497      0.110049      6.829163
  C      -2.479793     -0.097373      8.161042
  C      -1.398834      0.923429      8.456244
  N      -0.548525      1.115226      7.257557
  C       0.100650      2.440210      7.202647
  C      -1.003849      3.487159      7.109973
  C       0.393204     -0.002269      7.065441
  C       0.827741     -0.043876      5.611892
  N      -0.260666      0.402152      4.743268
  H      -0.580981      4.433960      6.719282
  H      -1.405280      3.734922      8.115945
  H       0.710017      2.456700      6.288929
  H       0.759929      2.613340      8.071678
  H       1.119590     -1.080385      5.365350
  H       1.727306      0.578583      5.433250
  H      -0.151099     -0.924546      7.308865
  H       1.252055      0.081609      7.756948
  H      -3.257910      0.008758      8.940254
  H      -2.100793     -1.136025      8.261641
  H      -1.869694      1.883873      8.692102
  H      -0.779492      0.623822      9.320515
  C      -3.297963      3.674117      6.326707
  C      -3.335254      5.023276      5.597248
  O      -4.422801      4.982944      4.648554
  C      -4.157423      5.171787      3.348909
  O      -3.053158      5.402161      2.889639
  C      -5.440179      5.101293      2.538878
  N      -6.441148      4.401599      3.059820
  C      -7.598571      4.343175      2.356691
  N      -7.869086      4.953348      1.217137
  C      -6.847635      5.663672      0.655355
  C      -7.068153      6.294113     -0.595092
  C      -6.046763      6.987777     -1.209454
  C      -4.775679      7.086471     -0.592586
  C      -4.531250      6.491772      0.628126
  C      -5.558710      5.762896      1.280893
  C      -0.105569     -0.142596      3.398940
  C      -0.814307      0.605424      2.278445
  O      -2.206768      0.319464      2.092834
  C      -3.010033      0.728770      3.212591
  O      -2.903392     -0.234590      4.239465
  C      -4.443671      0.892992      2.678354
  N      -5.417908      0.323088      3.367161
  C      -6.677421      0.437811      2.871345
  N      -7.055737      0.992687      1.738949
  C      -6.068200      1.605383      1.019256
  C      -6.409967      2.239462     -0.199856
  C      -5.451137      2.928218     -0.913364
  C      -4.125240      3.020955     -0.427738
  C      -3.758807      2.392239      0.746050
  C      -4.713105      1.641621      1.482990
  C      -4.259425     -0.638981      6.612784
  C      -5.460147     -0.138878      7.398714
  O      -5.799017      1.215549      6.973845
  C      -7.078342      1.594836      7.110251
  O      -8.000300      0.885387      7.477727
  C      -7.287875      3.042515      6.724558
  N      -6.432408      3.926131      7.217630
  C      -6.699500      5.236996      6.965414
  N      -7.716836      5.735463      6.291501
  C      -8.596875      4.831100      5.766923
  C      -9.707229      5.299460      5.022544
  C     -10.598219      4.399402      4.476056
  C     -10.411792      3.005440      4.645359
  C      -9.344479      2.520866      5.371660
  C      -8.420974      3.422059      5.953474
  H      -3.528518      3.850196      7.396228
  H      -4.118722      3.056221      5.943263
  H      -2.388486      5.256068      5.092444
  H      -3.593056      5.833604      6.292194
  H      -8.388602      3.724897      2.792959
  H      -8.057653      6.197774     -1.044822
  H      -6.214818      7.466501     -2.176420
  H      -3.977712      7.640266     -1.091493
  H      -3.550908      6.555162      1.097105
  H      -0.450014     -1.197731      3.397452
  H       0.972214     -0.144766      3.148933
  H      -0.348357      0.296715      1.332443
  H      -0.667808      1.692678      2.412303
  H      -7.461346     -0.011960      3.482999
  H      -7.450494      2.187791     -0.532312
  H      -5.721393      3.430829     -1.844547
  H      -3.388523      3.605129     -0.983086
  H      -2.745547      2.481500      1.127193
  H      -4.500360     -0.614271      5.543308
  H      -4.117485     -1.702281      6.898101
  H      -6.324625     -0.793379      7.221735
  H      -5.284243     -0.091660      8.485327
  H      -5.985610      5.952131      7.388046
  H      -9.819716      6.376952      4.893433
  H     -11.449460      4.759792      3.895451
  H     -11.119623      2.308577      4.193177
  H      -9.210189      1.448666      5.514079
  N      -2.529300      1.948151      3.833139
96
Coordinates from ORCA-job orca E -6651.204989299665
  N      -2.056707      2.939886      6.261326
  Mo     -1.974738      1.105184      5.443288
  N      -3.035139      0.087192      6.834482
  C      -2.494600     -0.122399      8.169641
  C      -1.420097      0.901453      8.475413
  N      -0.563635      1.102171      7.283380
  C       0.078333      2.431561      7.234987
  C      -1.028852      3.472526      7.130591
  C       0.383943     -0.010067      7.091909
  C       0.827053     -0.049556      5.640398
  N      -0.251249      0.405370      4.764283
  H      -0.603615      4.425061      6.756333
  H      -1.450057      3.710579      8.130856
  H       0.692461      2.452086      6.324437
  H       0.730008      2.607960      8.109004
  H       1.113985     -1.087342      5.392872
  H       1.731498      0.567885      5.469194
  H      -0.156025     -0.935402      7.333325
  H       1.240153      0.077552      7.786219
  H      -3.279408     -0.020440      8.942578
  H      -2.112954     -1.160044      8.270085
  H      -1.897050      1.858490      8.712917
  H      -0.804875      0.600797      9.342309
  C      -3.297803      3.675625      6.277110
  C      -3.295348      5.017752      5.532144
  O      -4.401786      5.000397      4.604073
  C      -4.158766      5.173935      3.298136
  O      -3.061387      5.386056      2.814318
  C      -5.456325      5.100194      2.512891
  N      -6.438618      4.381495      3.043056
  C      -7.606082      4.313321      2.357115
  N      -7.901888      4.927312      1.226029
  C      -6.900485      5.660007      0.656808
  C      -7.148767      6.299682     -0.583678
  C      -6.148525      7.019486     -1.202795
  C      -4.871885      7.136413     -0.600612
  C      -4.600331      6.531817      0.609398
  C      -5.605045      5.775071      1.265488
  C      -0.080577     -0.131072      3.418446
  C      -0.795957      0.608247      2.296730
  O      -2.184177      0.303554      2.106718
  C      -2.999552      0.705922      3.220405
  O      -2.894421     -0.256884      4.247663
  C      -4.429165      0.862877      2.674369
  N      -5.405003      0.278493      3.348611
  C      -6.660635      0.387315      2.841485
  N      -7.033335      0.953877      1.712931
  C      -6.044563      1.584371      1.010357
  C      -6.381335      2.235226     -0.201406
  C      -5.422085      2.942359     -0.896098
  C      -4.100486      3.035942     -0.399031
  C      -3.738593      2.390747      0.767116
  C      -4.693529      1.622804      1.485149
  C      -4.267207     -0.655583      6.612052
  C      -5.468642     -0.145920      7.391211
  O      -5.790913      1.212783      6.967012
  C      -7.064142      1.608855      7.112152
  O      -7.990716      0.914057      7.495520
  C      -7.258694      3.057930      6.723720
  N      -6.395439      3.934416      7.215435
  C      -6.649748      5.247227      6.959832
  N      -7.667149      5.754356      6.292466
  C      -8.556232      4.857194      5.770566
  C      -9.667022      5.334224      5.032378
  C     -10.562699      4.440732      4.482662
  C     -10.380122      3.044991      4.641258
  C      -9.313355      2.552160      5.362844
  C      -8.387365      3.446593      5.950810
  H      -3.565192      3.858675      7.336224
  H      -4.109977      3.063545      5.867911
  H      -2.349776      5.204729      5.006511
  H      -3.508704      5.849346      6.217074
  H      -8.380327      3.679719      2.799888
  H      -8.142325      6.190791     -1.021428
  H      -6.338014      7.505809     -2.161960
  H      -4.091548      7.712052     -1.102625
  H      -3.615055      6.607876      1.066155
  H      -0.406239     -1.192110      3.412079
  H       0.998836     -0.114410      3.174613
  H      -0.323168      0.306811      1.351778
  H      -0.664481      1.697242      2.431481
  H      -7.446007     -0.079281      3.438718
  H      -7.418586      2.180778     -0.543294
  H      -5.689062      3.458470     -1.820843
  H      -3.363821      3.634863     -0.938498
  H      -2.729165      2.481504      1.157953
  H      -4.502815     -0.631551      5.541373
  H      -4.132621     -1.719049      6.899803
  H      -6.338552     -0.791273      7.206718
  H      -5.300429     -0.104398      8.479259
  H      -5.923809      5.955794      7.373038
  H      -9.775165      6.412802      4.908808
  H     -11.414135      4.807814      3.906581
  H     -11.090277      2.353591      4.184367
  H      -9.180916      1.478464      5.495690
  N      -2.530637      1.928410      3.843497
96
Coordinates from ORCA-job orca E -6651.205604843675
  N      -2.054125      2.928957      6.254483
  Mo     -1.975158      1.086959      5.455201
  N      -3.037558      0.067896      6.844750
  C      -2.505040     -0.141027      8.182855
  C      -1.433825      0.884124      8.494179
  N      -0.573546      1.087876      7.306372
  C       0.064521      2.419735      7.259919
  C      -1.044035      3.456489      7.146932
  C       0.376221     -0.022396      7.116234
  C       0.825123     -0.063451      5.665842
  N      -0.243225      0.402478      4.783624
  H      -0.616458      4.414162      6.788559
  H      -1.482766      3.684940      8.141963
  H       0.680208      2.441413      6.350341
  H       0.712395      2.599160      8.136077
  H       1.103567     -1.103703      5.418409
  H       1.735883      0.545903      5.499433
  H      -0.161842     -0.948634      7.358412
  H       1.231273      0.067632      7.811627
  H      -3.294682     -0.039298      8.950743
  H      -2.122940     -1.178237      8.285484
  H      -1.913797      1.839762      8.731436
  H      -0.821600      0.583407      9.363192
  C      -3.286177      3.679755      6.224748
  C      -3.238659      5.014258      5.465930
  O      -4.363359      5.026769      4.559042
  C      -4.142523      5.186105      3.247457
  O      -3.052076      5.376337      2.739416
  C      -5.454783      5.114899      2.487526
  N      -6.419049      4.377411      3.024223
  C      -7.596690      4.304330      2.355889
  N      -7.917294      4.926661      1.236425
  C      -6.935317      5.681463      0.662510
  C      -7.211123      6.335134     -0.564700
  C      -6.231607      7.081059     -1.185856
  C      -4.949249      7.211386     -0.598741
  C      -4.650698      6.592292      0.597402
  C      -5.633115      5.807521      1.253956
  C      -0.061124     -0.127272      3.436368
  C      -0.784314      0.602893      2.313699
  O      -2.169297      0.282735      2.123137
  C      -2.992985      0.680072      3.232392
  O      -2.887872     -0.281248      4.260670
  C      -4.419738      0.831742      2.679000
  N      -5.396641      0.237419      3.342946
  C      -6.649912      0.345096      2.829246
  N      -7.019204      0.924596      1.705907
  C      -6.029402      1.567815      1.016066
  C      -6.363036      2.236732     -0.186962
  C      -5.402990      2.957082     -0.866688
  C      -4.083177      3.044727     -0.363997
  C      -3.724101      2.381762      0.792782
  C      -4.680468      1.602337      1.496311
  C      -4.273837     -0.668359      6.621358
  C      -5.474795     -0.143482      7.391605
  O      -5.783904      1.214556      6.955905
  C      -7.050508      1.626089      7.114754
  O      -7.975489      0.948910      7.531839
  C      -7.238695      3.069771      6.703972
  N      -6.364063      3.948799      7.169934
  C      -6.611378      5.258413      6.891706
  N      -7.636659      5.760995      6.232997
  C      -8.538851      4.860887      5.739266
  C      -9.659153      5.332098      5.011813
  C     -10.565323      4.434509      4.486419
  C     -10.383833      3.040198      4.658265
  C      -9.308336      2.553180      5.370836
  C      -8.373132      3.452335      5.936538
  H      -3.590685      3.870522      7.271755
  H      -4.089818      3.075517      5.788644
  H      -2.296288      5.150897      4.919631
  H      -3.402239      5.865264      6.140724
  H      -8.355923      3.655864      2.802892
  H      -8.208961      6.217280     -0.990137
  H      -6.442344      7.578732     -2.134654
  H      -4.186246      7.808986     -1.101617
  H      -3.660447      6.677903      1.041584
  H      -0.368820     -1.193573      3.426892
  H       1.019023     -0.093135      3.196118
  H      -0.308190      0.305260      1.369187
  H      -0.664279      1.693337      2.446255
  H      -7.436192     -0.134164      3.415622
  H      -7.398437      2.184959     -0.534004
  H      -5.668066      3.487616     -1.783777
  H      -3.345888      3.653989     -0.890792
  H      -2.716397      2.468932      1.189001
  H      -4.504931     -0.651438      5.549539
  H      -4.147514     -1.730285      6.918018
  H      -6.349492     -0.782514      7.207212
  H      -5.311962     -0.097393      8.480264
  H      -5.871188      5.968453      7.276093
  H      -9.765632      6.409266      4.875480
  H     -11.424125      4.797033      3.918528
  H     -11.101493      2.345458      4.218577
  H      -9.175620      1.480660      5.512777
  N      -2.531936      1.905530      3.854359
96
Coordinates from ORCA-job orca E -6651.206198458114
  N      -2.054043      2.918724      6.241326
  Mo     -1.976642      1.067782      5.464596
  N      -3.039904      0.051520      6.855899
  C      -2.512858     -0.154430      8.196252
  C      -1.445966      0.874003      8.510314
  N      -0.582225      1.079404      7.326080
  C       0.050067      2.414393      7.278671
  C      -1.060141      3.445778      7.151537
  C       0.371950     -0.027431      7.140294
  C       0.824472     -0.074968      5.690799
  N      -0.237380      0.393253      4.802703
  H      -0.631062      4.406055      6.801971
  H      -1.514576      3.670809      8.140281
  H       0.669965      2.435163      6.371837
  H       0.691526      2.600038      8.158182
  H       1.098090     -1.117632      5.447675
  H       1.738791      0.529174      5.524980
  H      -0.161586     -0.954876      7.387801
  H       1.226618      0.070015      7.835089
  H      -3.306246     -0.053312      8.960225
  H      -2.128407     -1.190445      8.301586
  H      -1.929905      1.828252      8.745394
  H      -0.836178      0.575733      9.381900
  C      -3.277749      3.681129      6.173347
  C      -3.191414      5.008780      5.404741
  O      -4.332475      5.051917      4.518485
  C      -4.132933      5.202399      3.202485
  O      -3.050371      5.377299      2.672577
  C      -5.457919      5.129854      2.465999
  N      -6.401097      4.366821      3.003632
  C      -7.586931      4.285549      2.350213
  N      -7.932946      4.918648      1.244744
  C      -6.973176      5.702057      0.671721
  C      -7.276831      6.372350     -0.539738
  C      -6.320502      7.150683     -1.157150
  C      -5.034747      7.298208     -0.581606
  C      -4.708947      6.662158      0.598318
  C      -5.666543      5.843168      1.249311
  C      -0.045152     -0.135179      3.456104
  C      -0.774116      0.583309      2.329608
  O      -2.156172      0.249331      2.139374
  C      -2.987785      0.646299      3.242911
  O      -2.883644     -0.309575      4.275585
  C      -4.411495      0.790361      2.681398
  N      -5.387820      0.182550      3.333903
  C      -6.638796      0.286037      2.813480
  N      -7.006390      0.879497      1.696654
  C      -6.017422      1.539265      1.020932
  C      -6.350256      2.228469     -0.171049
  C      -5.391537      2.965689     -0.834269
  C      -4.073157      3.048296     -0.327170
  C      -3.714572      2.365518      0.817968
  C      -4.670428      1.571932      1.506036
  C      -4.280270     -0.678843      6.633482
  C      -5.480119     -0.140064      7.396306
  O      -5.776377      1.218087      6.952136
  C      -7.038544      1.641709      7.114530
  O      -7.964622      0.977614      7.549724
  C      -7.218303      3.082524      6.690258
  N      -6.339358      3.961389      7.147760
  C      -6.578557      5.269320      6.854851
  N      -7.604343      5.771360      6.196561
  C      -8.512166      4.871362      5.712966
  C      -9.633278      5.341339      4.985996
  C     -10.541878      4.442997      4.466074
  C     -10.361908      3.049085      4.642418
  C      -9.286436      2.563380      5.355985
  C      -8.350084      3.463581      5.918058
  H      -3.614745      3.877907      7.208654
  H      -4.072220      3.083252      5.713048
  H      -2.255142      5.100857      4.839039
  H      -3.307963      5.873771      6.071534
  H      -8.328524      3.616556      2.796549
  H      -8.277132      6.242380     -0.955672
  H      -6.552693      7.661728     -2.093697
  H      -4.291136      7.922691     -1.080728
  H      -3.715444      6.760558      1.032687
  H      -0.337898     -1.205557      3.447574
  H       1.035572     -0.087467      3.219332
  H      -0.294710      0.285565      1.386762
  H      -0.663877      1.675338      2.456282
  H      -7.424292     -0.209572      3.387668
  H      -7.383912      2.178205     -0.522730
  H      -5.656577      3.512461     -1.741787
  H      -3.336902      3.670251     -0.840320
  H      -2.708362      2.449649      1.218730
  H      -4.508329     -0.668752      5.560868
  H      -4.161168     -1.739151      6.938342
  H      -6.359458     -0.772662      7.211340
  H      -5.322036     -0.090945      8.485491
  H      -5.830259      5.978288      7.225260
  H      -9.737638      6.417952      4.844063
  H     -11.401088      4.804551      3.898264
  H     -11.080579      2.353764      4.205397
  H      -9.154170      1.491145      5.500443
  N      -2.533543      1.876446      3.860113
96
Coordinates from ORCA-job orca E -6651.206782579429
  N      -2.051531      2.910005      6.226087
  Mo     -1.978563      1.049136      5.473872
  N      -3.038176      0.038326      6.871992
  C      -2.511257     -0.162058      8.212939
  C      -1.447818      0.870605      8.524090
  N      -0.584315      1.074909      7.340202
  C       0.042627      2.412488      7.287828
  C      -1.068817      3.439048      7.146968
  C       0.373451     -0.029096      7.158024
  C       0.824301     -0.086048      5.707941
  N      -0.235269      0.380497      4.817012
  H      -0.638758      4.399781      6.799900
  H      -1.533862      3.665390      8.130438
  H       0.665618      2.430253      6.382955
  H       0.679118      2.605449      8.169304
  H       1.093771     -1.131249      5.470666
  H       1.740678      0.513835      5.538035
  H      -0.154763     -0.957093      7.414637
  H       1.230099      0.077229      7.848993
  H      -3.305477     -0.060933      8.975899
  H      -2.123365     -1.196443      8.321092
  H      -1.934923      1.824027      8.756296
  H      -0.837720      0.576735      9.396974
  C      -3.266826      3.682832      6.126457
  C      -3.145914      5.004072      5.350274
  O      -4.299633      5.078465      4.481607
  C      -4.115977      5.224861      3.162787
  O      -3.039455      5.387217      2.616780
  C      -5.449780      5.155358      2.443201
  N      -6.376966      4.369966      2.975477
  C      -7.568033      4.286122      2.331145
  N      -7.931857      4.933072      1.239789
  C      -6.988673      5.741296      0.673872
  C      -7.311852      6.430780     -0.521549
  C      -6.372817      7.237420     -1.129035
  C      -5.085770      7.395118     -0.559086
  C      -4.740728      6.739525      0.604489
  C      -5.679942      5.890900      1.243921
  C      -0.038837     -0.150218      3.471593
  C      -0.775233      0.555673      2.341760
  O      -2.155709      0.211022      2.157288
  C      -2.990482      0.610035      3.257476
  O      -2.884927     -0.338498      4.295712
  C      -4.412924      0.748669      2.693091
  N      -5.387119      0.129340      3.337970
  C      -6.637889      0.232215      2.816558
  N      -7.007571      0.841832      1.708987
  C      -6.020934      1.515758      1.043477
  C      -6.356864      2.227203     -0.134683
  C      -5.400563      2.978835     -0.784987
  C      -4.080724      3.051663     -0.280275
  C      -3.718992      2.347210      0.850390
  C      -4.673429      1.542281      1.526881
  C      -4.282347     -0.688161      6.656171
  C      -5.480321     -0.133510      7.410921
  O      -5.768137      1.220913      6.950383
  C      -7.027897      1.652026      7.112319
  O      -7.951807      1.000140      7.569875
  C      -7.205565      3.086213      6.665723
  N      -6.323147      3.970431      7.105351
  C      -6.559517      5.273679      6.790148
  N      -7.589423      5.767677      6.132303
  C      -8.501900      4.862100      5.668295
  C      -9.627670      5.322759      4.942612
  C     -10.538606      4.417756      4.438573
  C     -10.356385      3.026109      4.629520
  C      -9.276983      2.549554      5.343393
  C      -8.339062      3.457115      5.890904
  H      -3.631180      3.885528      7.150773
  H      -4.053185      3.090508      5.645999
  H      -2.216959      5.056364      4.767684
  H      -3.218928      5.879003      6.010303
  H      -8.296882      3.599808      2.771999
  H      -8.313117      6.293800     -0.932792
  H      -6.620072      7.763771     -2.053097
  H      -4.356767      8.043046     -1.049664
  H      -3.745724      6.845741      1.033780
  H      -0.319296     -1.223741      3.467296
  H       1.041618     -0.092062      3.234644
  H      -0.296728      0.253831      1.399730
  H      -0.671032      1.649191      2.459053
  H      -7.421119     -0.277643      3.381788
  H      -7.390722      2.182161     -0.485753
  H      -5.668414      3.543376     -1.680705
  H      -3.346089      3.684080     -0.782733
  H      -2.711832      2.424321      1.250432
  H      -4.509376     -0.689961      5.583223
  H      -4.168805     -1.745210      6.973817
  H      -6.363116     -0.762871      7.231174
  H      -5.324411     -0.073983      8.499858
  H      -5.804728      5.986077      7.140075
  H      -9.733057      6.397402      4.787451
  H     -11.401206      4.772069      3.871436
  H     -11.076277      2.325328      4.203482
  H      -9.142354      1.479096      5.498319
  N      -2.539535      1.845217      3.865978
96
Coordinates from ORCA-job orca E -6651.207326304020
  N      -2.052259      2.900101      6.208558
  Mo     -1.979776      1.029482      5.481321
  N      -3.037161      0.025091      6.885642
  C      -2.511913     -0.167504      8.228251
  C      -1.453277      0.870954      8.536354
  N      -0.588774      1.072971      7.353389
  C       0.031931      2.413320      7.295177
  C      -1.082493      3.433451      7.140750
  C       0.373733     -0.027839      7.177989
  C       0.825618     -0.094984      5.728190
  N      -0.231238      0.367472      4.832487
  H      -0.653154      4.395682      6.797113
  H      -1.559497      3.659323      8.118637
  H       0.658664      2.427968      6.392738
  H       0.663267      2.614758      8.178440
  H       1.093198     -1.142392      5.498264
  H       1.743288      0.502058      5.555176
  H      -0.149407     -0.956335      7.443138
  H       1.230681      0.088223      7.866968
  H      -3.307953     -0.066381      8.989195
  H      -2.119590     -1.199673      8.341175
  H      -1.944629      1.823572      8.763356
  H      -0.843675      0.583580      9.411772
  C      -3.260166      3.680517      6.076982
  C      -3.109025      4.994713      5.293117
  O      -4.274105      5.097090      4.441326
  C      -4.107196      5.243622      3.120145
  O      -3.037922      5.399292      2.558119
  C      -5.449886      5.175965      2.418080
  N      -6.359543      4.367139      2.944538
  C      -7.556620      4.280437      2.311004
  N      -7.940687      4.942567      1.236128
  C      -7.015532      5.775980      0.677268
  C      -7.360648      6.484993     -0.500311
  C      -6.439927      7.318685     -1.099044
  C      -5.150128      7.484609     -0.537861
  C      -4.783650      6.809818      0.607975
  C      -5.703601      5.933331      1.237365
  C      -0.028113     -0.165720      3.488555
  C      -0.770921      0.526492      2.354199
  O      -2.149124      0.169768      2.173148
  C      -2.988377      0.569842      3.269490
  O      -2.880435     -0.370852      4.313627
  C      -4.409588      0.699950      2.701926
  N      -5.380727      0.066613      3.337867
  C      -6.631611      0.169298      2.816171
  N      -7.004339      0.797223      1.719578
  C      -6.020651      1.486941      1.065329
  C      -6.360176      2.222349     -0.097287
  C      -5.406609      2.989395     -0.733346
  C      -4.085321      3.052462     -0.231254
  C      -3.720098      2.325195      0.883381
  C      -4.672620      1.507420      1.546724
  C      -4.284297     -0.698025      6.674461
  C      -5.481348     -0.130236      7.420965
  O      -5.760402      1.221717      6.948135
  C      -7.018585      1.659048      7.106012
  O      -7.943495      1.015338      7.572898
  C      -7.190576      3.090668      6.649526
  N      -6.309306      3.975533      7.089620
  C      -6.540898      5.277436      6.765641
  N      -7.568030      5.770298      6.102777
  C      -8.480135      4.864197      5.639040
  C      -9.602983      5.323482      4.908027
  C     -10.511638      4.417555      4.401580
  C     -10.330034      3.026256      4.595183
  C      -9.254146      2.551002      5.315299
  C      -8.319105      3.459705      5.866156
  H      -3.650886      3.889757      7.089795
  H      -4.036783      3.091079      5.577967
  H      -2.188748      5.011284      4.694867
  H      -3.142201      5.877292      5.946225
  H      -8.271151      3.575624      2.745952
  H      -8.363711      6.341731     -0.904929
  H      -6.703991      7.860331     -2.009469
  H      -4.436354      8.154547     -1.021105
  H      -3.786127      6.922721      1.029795
  H      -0.295251     -1.242521      3.488125
  H       1.052107     -0.096137      3.252609
  H      -0.291239      0.220894      1.413937
  H      -0.674302      1.621466      2.462238
  H      -7.411984     -0.356249      3.371686
  H      -7.394321      2.183375     -0.447202
  H      -5.677529      3.572803     -1.615933
  H      -3.352697      3.696288     -0.721889
  H      -2.712003      2.395206      1.282664
  H      -4.509238     -0.710291      5.601033
  H      -4.176044     -1.752076      7.003448
  H      -6.366978     -0.756273      7.243395
  H      -5.328914     -0.063301      8.509937
  H      -5.784252      5.989558      7.111993
  H      -9.707328      6.397725      4.749599
  H     -11.371640      4.770877      3.829948
  H     -11.047518      2.324784      4.166324
  H      -9.119773      1.480778      5.471787
  N      -2.543837      1.810593      3.868408
96
Coordinates from ORCA-job orca E -6651.207860611180
  N      -2.053416      2.893246      6.191706
  Mo     -1.983033      1.013167      5.488204
  N      -3.033876      0.015187      6.901405
  C      -2.504611     -0.171005      8.243191
  C      -1.450648      0.873828      8.545818
  N      -0.588275      1.074980      7.361558
  C       0.025445      2.418371      7.297167
  C      -1.091131      3.432695      7.128032
  C       0.379841     -0.021361      7.190397
  C       0.827423     -0.099182      5.739644
  N      -0.232256      0.353013      4.843070
  H      -0.662080      4.393600      6.780663
  H      -1.574906      3.664062      8.101220
  H       0.657079      2.429833      6.398043
  H       0.650498      2.628346      8.182862
  H       1.096352     -1.148025      5.517605
  H       1.743363      0.498381      5.559286
  H      -0.135685     -0.950829      7.466701
  H       1.239344      0.106515      7.873977
  H      -3.299603     -0.072095      9.005373
  H      -2.106072     -1.200565      8.357477
  H      -1.946187      1.825062      8.769712
  H      -0.838953      0.592682      9.421806
  C      -3.254601      3.680425      6.037193
  C      -3.077476      4.989419      5.249594
  O      -4.250973      5.119542      4.412058
  C      -4.094874      5.268589      3.089669
  O      -3.030127      5.417917      2.517333
  C      -5.442522      5.205211      2.397954
  N      -6.340234      4.377350      2.914172
  C      -7.539584      4.290267      2.284138
  N      -7.935223      4.966813      1.222722
  C      -7.022046      5.820837      0.675469
  C      -7.379789      6.548685     -0.486684
  C      -6.471189      7.405143     -1.071605
  C      -5.181409      7.575516     -0.511792
  C      -4.802464      6.881876      0.618609
  C      -5.709929      5.982358      1.233282
  C      -0.027986     -0.186123      3.501260
  C      -0.776881      0.493105      2.362637
  O      -2.154150      0.128580      2.189033
  C      -2.994207      0.532853      3.282838
  O      -2.883415     -0.398551      4.333460
  C      -4.415408      0.656419      2.715345
  N      -5.382486      0.010786      3.345281
  C      -6.634534      0.113015      2.825822
  N      -7.012260      0.756436      1.739876
  C      -6.032659      1.459513      1.093399
  C      -6.377870      2.214109     -0.055257
  C      -5.428283      2.994467     -0.680902
  C      -4.104677      3.049964     -0.184008
  C      -3.733755      2.303713      0.915839
  C      -4.683146      1.475359      1.570141
  C      -4.283690     -0.706134      6.699039
  C      -5.478302     -0.125191      7.439385
  O      -5.751341      1.222702      6.952001
  C      -7.010241      1.661838      7.100183
  O      -7.935033      1.024415      7.575689
  C      -7.180888      3.088374      6.628193
  N      -6.301156      3.977658      7.062062
  C      -6.531617      5.276153      6.724097
  N      -7.559097      5.762729      6.057311
  C      -8.470248      4.852175      5.600558
  C      -9.593794      5.304565      4.866400
  C     -10.499921      4.393574      4.364608
  C     -10.314783      3.003836      4.565533
  C      -9.238683      2.535274      5.289771
  C      -8.307061      3.449529      5.837433
  H      -3.665837      3.894451      7.040554
  H      -4.023653      3.094349      5.523057
  H      -2.166185      4.975882      4.637697
  H      -3.075291      5.875815      5.898364
  H      -8.244531      3.570165      2.709371
  H      -8.382686      6.402142     -0.890442
  H      -6.744998      7.961595     -1.970077
  H      -4.477842      8.263858     -0.983875
  H      -3.804710      6.998644      1.038924
  H      -0.286554     -1.264775      3.507562
  H       1.051628     -0.110104      3.263609
  H      -0.299167      0.180612      1.423596
  H      -0.683673      1.589260      2.459367
  H      -7.411143     -0.426165      3.373999
  H      -7.412864      2.179085     -0.402423
  H      -5.703841      3.593219     -1.551650
  H      -3.375127      3.703535     -0.666089
  H      -2.723887      2.367661      1.311916
  H      -4.509401     -0.730341      5.625873
  H      -4.178644     -1.756509      7.040297
  H      -6.366538     -0.749219      7.267919
  H      -5.325988     -0.047899      8.527648
  H      -5.773679      5.991050      7.061494
  H      -9.700205      6.377486      4.700846
  H     -11.360195      4.741567      3.790211
  H     -11.029571      2.298291      4.138989
  H      -9.101363      1.466237      5.451454
  N      -2.552090      1.778981      3.871303
96
Coordinates from ORCA-job orca E -6651.208325109791
  N      -2.056345      2.886594      6.178618
  Mo     -1.985793      0.999048      5.494708
  N      -3.031155      0.005010      6.914280
  C      -2.500029     -0.174725      8.256225
  C      -1.451036      0.876402      8.554617
  N      -0.590327      1.076753      7.369362
  C       0.016974      2.422769      7.300340
  C      -1.103139      3.430946      7.121697
  C       0.382571     -0.015998      7.201858
  C       0.828895     -0.100584      5.750632
  N      -0.231690      0.345603      4.852519
  H      -0.675814      4.392868      6.775298
  H      -1.594832      3.662373      8.090930
  H       0.651866      2.432760      6.403437
  H       0.637834      2.639584      8.187344
  H       1.098817     -1.150323      5.533832
  H       1.743974      0.497186      5.566498
  H      -0.127687     -0.946373      7.484827
  H       1.242876      0.119960      7.882822
  H      -3.295007     -0.077999      9.018592
  H      -2.095666     -1.201715      8.372804
  H      -1.950914      1.826285      8.774979
  H      -0.837782      0.601547      9.431528
  C      -3.250853      3.679349      5.998762
  C      -3.049837      4.982708      5.206994
  O      -4.230101      5.137763      4.382100
  C      -4.083809      5.289726      3.058775
  O      -3.023321      5.433599      2.477062
  C      -5.436065      5.231650      2.376724
  N      -6.324115      4.389163      2.885060
  C      -7.525914      4.302587      2.258974
  N      -7.931911      4.991600      1.209748
  C      -7.028625      5.861649      0.671642
  C      -7.397806      6.605511     -0.476617
  C      -6.499098      7.479167     -1.051105
  C      -5.208104      7.650892     -0.494709
  C      -4.817953      6.941560      0.622024
  C      -5.715318      6.024866      1.225764
  C      -0.024328     -0.194483      3.510995
  C      -0.780735      0.474024      2.370592
  O      -2.156065      0.098924      2.201928
  C      -2.997745      0.502113      3.294760
  O      -2.881239     -0.423324      4.349281
  C      -4.419791      0.616238      2.728703
  N      -5.381111     -0.043019      3.353518
  C      -6.635021      0.056743      2.837478
  N      -7.019638      0.713444      1.761750
  C      -6.045549      1.429723      1.120956
  C      -6.397859      2.198932     -0.016015
  C      -5.453389      2.991104     -0.634379
  C      -4.127622      3.043245     -0.142961
  C      -3.749850      2.283235      0.944808
  C      -4.694485      1.444669      1.592698
  C      -4.282384     -0.715481      6.717575
  C      -5.476104     -0.125232      7.451830
  O      -5.744394      1.219360      6.953163
  C      -7.003578      1.660202      7.094499
  O      -7.929009      1.026920      7.574138
  C      -7.171583      3.084330      6.614967
  N      -6.294851      3.975253      7.051294
  C      -6.523200      5.272492      6.707353
  N      -7.547640      5.756814      6.034466
  C      -8.456108      4.844749      5.575415
  C      -9.576265      5.294840      4.834753
  C     -10.478672      4.382179      4.329380
  C     -10.293180      2.992951      4.533064
  C      -9.220823      2.526517      5.264274
  C      -8.293156      3.442644      5.815935
  H      -3.683197      3.898646      6.991872
  H      -4.010627      3.094813      5.469459
  H      -2.147623      4.941507      4.583088
  H      -3.015415      5.871944      5.850987
  H      -8.223086      3.570782      2.676783
  H      -8.401367      6.457686     -0.878209
  H      -6.781711      8.048148     -1.938895
  H      -4.512749      8.353016     -0.958485
  H      -3.819177      7.060077      1.039439
  H      -0.271849     -1.275592      3.520142
  H       1.054369     -0.108770      3.271956
  H      -0.303427      0.159856      1.431882
  H      -0.694420      1.571094      2.460962
  H      -7.406766     -0.495473      3.380184
  H      -7.433776      2.165520     -0.359696
  H      -5.734493      3.601260     -1.495340
  H      -3.402103      3.705555     -0.618989
  H      -2.738234      2.344238      1.337145
  H      -4.507429     -0.749394      5.644424
  H      -4.179860     -1.762769      7.068813
  H      -6.365740     -0.748190      7.283874
  H      -5.325117     -0.040183      8.539685
  H      -5.766315      5.988276      7.045057
  H      -9.682656      6.367303      4.666407
  H     -11.336034      4.728480      3.749677
  H     -11.004653      2.286132      4.103195
  H      -9.083226      1.457852      5.427836
  N      -2.561138      1.752193      3.875136
96
Coordinates from ORCA-job orca E -6651.208758285732
  N      -2.059303      2.882649      6.168015
  Mo     -1.989693      0.988630      5.500389
  N      -3.027948     -0.002252      6.926523
  C      -2.491903     -0.177894      8.267079
  C      -1.447476      0.879153      8.561065
  N      -0.589750      1.080322      7.373971
  C       0.011281      2.428904      7.301519
  C      -1.111404      3.431898      7.113637
  C       0.388234     -0.008095      7.208085
  C       0.830622     -0.098357      5.755871
  N      -0.234122      0.338237      4.858790
  H      -0.685162      4.393223      6.764623
  H      -1.607660      3.666295      8.079774
  H       0.650239      2.438056      6.407470
  H       0.627229      2.651500      8.190504
  H       1.104124     -1.148188      5.543831
  H       1.742713      0.502275      5.566208
  H      -0.115536     -0.939798      7.498131
  H       1.250372      0.136426      7.884861
  H      -3.285253     -0.085027      9.031501
  H      -2.081114     -1.202342      8.382923
  H      -1.951408      1.827334      8.779790
  H      -0.831536      0.609416      9.437677
  C      -3.247745      3.680828      5.970456
  C      -3.026272      4.980068      5.177445
  O      -4.211146      5.158559      4.362955
  C      -4.070748      5.313128      3.039123
  O      -3.012785      5.451741      2.451395
  C      -5.425263      5.259960      2.362448
  N      -6.306455      4.405752      2.862188
  C      -7.508519      4.319237      2.236079
  N      -7.920441      5.018451      1.196028
  C      -7.024262      5.902047      0.668228
  C      -7.400359      6.660038     -0.468472
  C      -6.508793      7.548716     -1.030883
  C      -5.218136      7.721433     -0.474102
  C      -4.821080      6.997950      0.631062
  C      -5.711385      6.066518      1.222512
  C      -0.026753     -0.204731      3.518011
  C      -0.788961      0.454595      2.375710
  O      -2.163383      0.073097      2.213338
  C      -3.004839      0.476876      3.305736
  O      -2.883171     -0.442355      4.363914
  C      -4.428279      0.582045      2.742246
  N      -5.382875     -0.090203      3.363738
  C      -6.638799      0.003703      2.851088
  N      -7.031227      0.668576      1.783231
  C      -6.063961      1.397310      1.145936
  C      -6.424636      2.174525      0.017051
  C      -5.486981      2.978091     -0.596866
  C      -4.159660      3.033097     -0.109944
  C      -3.773599      2.265180      0.969185
  C      -4.711543      1.416491      1.613299
  C      -4.280674     -0.722138      6.736945
  C      -5.472618     -0.123019      7.466825
  O      -5.737342      1.218164      6.957473
  C      -6.998305      1.657793      7.087762
  O      -7.924600      1.026343      7.568020
  C      -7.165570      3.079160      6.600376
  N      -6.293244      3.973188      7.039047
  C      -6.521896      5.268832      6.689467
  N      -7.544384      5.749193      6.010997
  C      -8.448537      4.834095      5.549599
  C      -9.566741      5.280126      4.803620
  C     -10.463929      4.364276      4.294820
  C     -10.274878      2.975800      4.499964
  C      -9.204840      2.513220      5.237047
  C      -8.282932      3.432751      5.792972
  H      -3.696267      3.903694      6.955484
  H      -4.000412      3.098738      5.428576
  H      -2.132485      4.916268      4.543436
  H      -2.964018      5.869735      5.818707
  H      -8.200044      3.577547      2.645572
  H      -8.403462      6.511378     -0.870824
  H      -6.796872      8.128860     -1.909591
  H      -4.528753      8.435451     -0.928410
  H      -3.822523      7.117741      1.048640
  H      -0.267187     -1.287222      3.531206
  H       1.051060     -0.113257      3.276611
  H      -0.313521      0.136553      1.437327
  H      -0.705890      1.552330      2.458815
  H      -7.404755     -0.560798      3.389719
  H      -7.461120      2.137738     -0.324034
  H      -5.774615      3.594581     -1.451064
  H      -3.439711      3.703981     -0.582233
  H      -2.760621      2.327547      1.358020
  H      -4.506544     -0.765191      5.664199
  H      -4.179767     -1.766381      7.097409
  H      -6.363771     -0.745056      7.303772
  H      -5.321103     -0.029952      8.553923
  H      -5.767237      5.986775      7.027301
  H      -9.675489      6.352018      4.633386
  H     -11.319525      4.707487      3.710747
  H     -10.981732      2.266534      4.066631
  H      -9.064631      1.445111      5.401685
  N      -2.571441      1.730795      3.879233
96
Coordinates from ORCA-job orca E -6651.209180478765
  N      -2.064119      2.878559      6.159112
  Mo     -1.993960      0.978575      5.506928
  N      -3.024345     -0.010778      6.938930
  C      -2.483782     -0.181652      8.278387
  C      -1.445042      0.882281      8.568066
  N      -0.590510      1.084498      7.378993
  C       0.003847      2.435756      7.303567
  C      -1.122475      3.432930      7.108315
  C       0.392688      0.000422      7.214350
  C       0.832397     -0.093507      5.761246
  N      -0.236301      0.334374      4.865144
  H      -0.698355      4.394681      6.758294
  H      -1.623981      3.668084      8.071552
  H       0.646438      2.444971      6.412104
  H       0.615478      2.663860      8.194165
  H       1.110248     -1.142955      5.552824
  H       1.741312      0.510662      5.567412
  H      -0.105276     -0.932857      7.509320
  H       1.255813      0.152097      7.888238
  H      -3.275806     -0.093508      9.044640
  H      -2.065620     -1.203105      8.393811
  H      -1.953894      1.828419      8.784615
  H      -0.826300      0.618565      9.444543
  C      -3.245838      3.681856      5.940233
  C      -3.003522      4.975208      5.143914
  O      -4.192203      5.176629      4.339325
  C      -4.057371      5.331744      3.014790
  O      -3.001784      5.462944      2.420922
  C      -5.414361      5.287052      2.343647
  N      -6.291837      4.425908      2.837274
  C      -7.495243      4.343331      2.212789
  N      -7.911757      5.053021      1.181785
  C      -7.019724      5.945374      0.661902
  C      -7.401567      6.717579     -0.463216
  C      -6.514129      7.615992     -1.016463
  C      -5.221796      7.784156     -0.462327
  C      -4.819076      7.046750      0.631518
  C      -5.705447      6.105905      1.213768
  C      -0.028055     -0.208632      3.523991
  C      -0.797579      0.442469      2.381479
  O      -2.170388      0.052304      2.224512
  C      -3.011755      0.453432      3.317761
  O      -2.882915     -0.461281      4.378223
  C      -4.436998      0.549178      2.757857
  N      -5.384517     -0.135868      3.376392
  C      -6.643011     -0.046243      2.868740
  N      -7.043990      0.627730      1.809698
  C      -6.083604      1.368047      1.174968
  C      -6.452782      2.153164      0.054215
  C      -5.521343      2.965922     -0.556995
  C      -4.192133      3.022824     -0.075602
  C      -3.797929      2.247827      0.995338
  C      -4.729434      1.390253      1.636720
  C      -4.277215     -0.731882      6.755380
  C      -5.468639     -0.125978      7.480202
  O      -5.731080      1.211472      6.960392
  C      -6.993736      1.649613      7.080148
  O      -7.921163      1.019468      7.559805
  C      -7.159524      3.068938      6.586956
  N      -6.290906      3.964584      7.029538
  C      -6.519168      5.259519      6.677347
  N      -7.539298      5.737964      5.994205
  C      -8.439842      4.821387      5.528750
  C      -9.555596      5.265667      4.778138
  C     -10.448292      4.348353      4.264165
  C     -10.256964      2.960100      4.468334
  C      -9.189743      2.499067      5.210521
  C      -8.272705      3.420177      5.772293
  H      -3.712001      3.910304      6.915733
  H      -3.989842      3.100736      5.385591
  H      -2.118675      4.887930      4.500239
  H      -2.913182      5.865518      5.781000
  H      -8.183739      3.595588      2.616098
  H      -8.405660      6.572108     -0.864224
  H      -6.806743      8.207246     -1.886188
  H      -4.535840      8.505806     -0.909606
  H      -3.819357      7.163780      1.047079
  H      -0.259697     -1.292914      3.539121
  H       1.048543     -0.109277      3.280064
  H      -0.323358      0.123879      1.442645
  H      -0.720342      1.540762      2.460292
  H      -7.403041     -0.622341      3.404066
  H      -7.490244      2.114483     -0.282975
  H      -5.815401      3.588190     -1.404724
  H      -3.477232      3.700723     -0.545390
  H      -2.783204      2.310781      1.379796
  H      -4.502942     -0.784263      5.682901
  H      -4.176789     -1.772927      7.124998
  H      -6.360324     -0.748281      7.321414
  H      -5.317175     -0.024902      8.566580
  H      -5.766406      5.978451      7.017131
  H      -9.665746      6.337402      4.607939
  H     -11.301696      4.690313      3.676189
  H     -10.959870      2.249790      4.030395
  H      -9.048022      1.431107      5.374491
  N      -2.583945      1.710483      3.885002
96
Coordinates from ORCA-job orca E -6651.209631229372
  N      -2.066931      2.876319      6.152170
  Mo     -1.998865      0.970763      5.512859
  N      -3.021381     -0.017296      6.949845
  C      -2.474295     -0.186135      8.287170
  C      -1.440791      0.884182      8.573392
  N      -0.589765      1.088270      7.382178
  C      -0.000628      2.441545      7.305584
  C      -1.129155      3.434440      7.103127
  C       0.398208      0.008414      7.217762
  C       0.834173     -0.087756      5.763643
  N      -0.240574      0.328407      4.870190
  H      -0.705890      4.395497      6.750797
  H      -1.634072      3.671725      8.064017
  H       0.646990      2.451196      6.417778
  H       0.605819      2.673346      8.198779
  H       1.118999     -1.135960      5.558267
  H       1.738053      0.522468      5.565184
  H      -0.093882     -0.926544      7.517124
  H       1.262674      0.166786      7.888252
  H      -3.263955     -0.104451      9.056427
  H      -2.048395     -1.204654      8.399173
  H      -1.954089      1.828227      8.788911
  H      -0.818977      0.625306      9.449105
  C      -3.240683      3.686855      5.916102
  C      -2.976985      4.974539      5.118366
  O      -4.169471      5.200847      4.325027
  C      -4.040201      5.356250      2.999741
  O      -2.987218      5.482320      2.399902
  C      -5.399088      5.316696      2.333770
  N      -6.271772      4.449113      2.823749
  C      -7.475964      4.366531      2.200464
  N      -7.897557      5.083067      1.176257
  C      -7.010754      5.984023      0.662137
  C      -7.399329      6.767674     -0.452742
  C      -6.517199      7.675891     -0.998406
  C      -5.223250      7.842321     -0.447582
  C      -4.813848      7.093547      0.636027
  C      -5.695376      6.143739      1.211214
  C      -0.033476     -0.215878      3.528845
  C      -0.807896      0.428883      2.385448
  O      -2.179991      0.034236      2.234503
  C      -3.020145      0.434767      3.328236
  O      -2.885999     -0.475432      4.390455
  C      -4.447121      0.523349      2.772030
  N      -5.388723     -0.170463      3.390121
  C      -6.649359     -0.086256      2.886355
  N      -7.057196      0.590741      1.831981
  C      -6.102673      1.338223      1.196731
  C      -6.478457      2.123073      0.078104
  C      -5.552245      2.940723     -0.534486
  C      -4.222314      3.003773     -0.056063
  C      -3.821589      2.228931      1.012495
  C      -4.747395      1.366163      1.654727
  C      -4.275595     -0.737879      6.773516
  C      -5.464988     -0.123858      7.494626
  O      -5.725699      1.209571      6.964182
  C      -6.991327      1.643255      7.070281
  O      -7.919912      1.011047      7.544826
  C      -7.158129      3.060808      6.572993
  N      -6.296415      3.959597      7.022538
  C      -6.527983      5.254017      6.670764
  N      -7.546944      5.729163      5.983913
  C      -8.440510      4.809599      5.511168
  C      -9.555266      5.250752      4.757332
  C     -10.440147      4.330579      4.235114
  C     -10.241473      2.942583      4.433438
  C      -9.175659      2.484359      5.179433
  C      -8.267137      3.408367      5.750576
  H      -3.721993      3.920499      6.882970
  H      -3.977603      3.108571      5.349315
  H      -2.102340      4.864668      4.464260
  H      -2.857455      5.863428      5.752569
  H      -8.160256      3.612651      2.599071
  H      -8.404207      6.623304     -0.852057
  H      -6.815277      8.276144     -1.860005
  H      -4.541650      8.571330     -0.889370
  H      -3.813154      7.209926      1.049350
  H      -0.259879     -1.301030      3.546257
  H       1.042144     -0.112099      3.282199
  H      -0.335884      0.107718      1.446332
  H      -0.732683      1.527445      2.459303
  H      -7.404579     -0.669996      3.420568
  H      -7.516165      2.079374     -0.257160
  H      -5.851190      3.562324     -1.380886
  H      -3.511915      3.685770     -0.526525
  H      -2.805775      2.295138      1.393728
  H      -4.502335     -0.799275      5.701610
  H      -4.176254     -1.775676      7.152218
  H      -6.357869     -0.745894      7.342134
  H      -5.311388     -0.014028      8.579831
  H      -5.779478      5.975331      7.014583
  H      -9.670662      6.322452      4.590766
  H     -11.292523      4.670249      3.644403
  H     -10.937627      2.230316      3.988113
  H      -9.028746      1.416549      5.339271
  N      -2.595500      1.694380      3.890759
96
Coordinates from ORCA-job orca E -6651.210087440231
  N      -2.072328      2.873305      6.145476
  Mo     -2.004234      0.961671      5.520966
  N      -3.016988     -0.025507      6.963801
  C      -2.462831     -0.190307      8.298925
  C      -1.436461      0.888248      8.580433
  N      -0.589505      1.094186      7.386538
  C      -0.007317      2.450178      7.308186
  C      -1.139427      3.437181      7.098296
  C       0.404425      0.019399      7.222633
  C       0.836943     -0.078942      5.767544
  N      -0.244915      0.323333      4.876993
  H      -0.718343      4.397919      6.743149
  H      -1.648576      3.676163      8.056505
  H       0.645706      2.460784      6.424386
  H       0.593434      2.686919      8.204002
  H       1.130711     -1.125369      5.565699
  H       1.734570      0.538853      5.563903
  H      -0.081217     -0.917678      7.525923
  H       1.269660      0.184962      7.890279
  H      -3.249919     -0.116231      9.071470
  H      -2.027304     -1.204968      8.408221
  H      -1.955754      1.829618      8.793653
  H      -0.811131      0.636380      9.455668
  C      -3.237573      3.690323      5.887349
  C      -2.952563      4.969628      5.084307
  O      -4.147759      5.221018      4.301475
  C      -4.023797      5.374450      2.975197
  O      -2.973122      5.489669      2.368896
  C      -5.385081      5.345900      2.314931
  N      -6.256421      4.475446      2.801825
  C      -7.462876      4.399021      2.181837
  N      -7.888187      5.125571      1.166308
  C      -7.003400      6.031459      0.657492
  C      -7.397412      6.829367     -0.445269
  C      -6.517153      7.742895     -0.984876
  C      -5.219332      7.900238     -0.440644
  C      -4.804721      7.137860      0.631440
  C      -5.684781      6.183260      1.200937
  C      -0.038365     -0.221165      3.535061
  C      -0.819242      0.416822      2.391794
  O      -2.190290      0.015962      2.246307
  C      -3.028844      0.413582      3.342150
  O      -2.886775     -0.492708      4.405628
  C      -4.458190      0.495347      2.791312
  N      -5.393257     -0.207268      3.409603
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  C      -6.510213      2.104871      0.119244
  C      -5.588879      2.925839     -0.496257
  C      -4.256252      2.989312     -0.025824
  C      -3.847647      2.210920      1.037111
  C      -4.767864      1.343697      1.681103
  C      -4.270051     -0.749232      6.793650
  C      -5.459732     -0.130002      7.509088
  O      -5.720014      1.198503      6.966912
  C      -6.989021      1.626617      7.055414
  O      -7.919675      0.992387      7.523042
  C      -7.154837      3.042711      6.554380
  N      -6.297243      3.942342      7.009985
  C      -6.529382      5.236900      6.659584
  N      -7.546516      5.711491      5.969918
  C      -8.435775      4.791278      5.490428
  C      -9.548497      5.232312      4.733588
  C     -10.428031      4.311768      4.203125
  C     -10.225581      2.923542      4.395469
  C      -9.162231      2.465164      5.144986
  C      -8.259635      3.389523      5.725405
  H      -3.735613      3.932560      6.843660
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  H      -2.089144      4.834991      4.419962
  H      -2.802531      5.857877      5.713105
  H      -8.145663      3.641634      2.575922
  H      -8.404737      6.691509     -0.840650
  H      -6.819665      8.354189     -1.837093
  H      -4.539227      8.633113     -0.878191
  H      -3.801429      7.248093      1.040020
  H      -0.258089     -1.307560      3.554120
  H       1.035922     -0.111424      3.285264
  H      -0.348884      0.094839      1.452081
  H      -0.748390      1.515694      2.462076
  H      -7.407524     -0.714812      3.448770
  H      -7.549783      2.061114     -0.209481
  H      -5.893860      3.550039     -1.338495
  H      -3.549768      3.674044     -0.498068
  H      -2.829258      2.276530      1.411704
  H      -4.496138     -0.820680      5.722091
  H      -4.169742     -1.783334      7.182003
  H      -6.352115     -0.753878      7.361835
  H      -5.305612     -0.010342      8.593170
  H      -5.783415      5.958662      7.007671
  H      -9.666281      6.304299      4.570732
  H     -11.278495      4.651516      3.609731
  H     -10.916941      2.211179      3.942980
  H      -9.012700      1.397112      5.300264
  N      -2.610057      1.675587      3.898860
96
Coordinates from ORCA-job orca E -6651.210545399093
  N      -2.074762      2.872472      6.142305
  Mo     -2.009870      0.955632      5.528346
  N      -3.013322     -0.031619      6.975349
  C      -2.450454     -0.195780      8.307284
  C      -1.430204      0.889869      8.585461
  N      -0.587636      1.098593      7.388772
  C      -0.010122      2.456334      7.311411
  C      -1.144194      3.439649      7.095764
  C       0.411027      0.028061      7.223540
  C       0.839496     -0.069184      5.767294
  N      -0.251090      0.317730      4.881544
  H      -0.723872      4.399342      6.737719
  H      -1.655602      3.680664      8.052217
  H       0.649114      2.468749      6.432314
  H       0.584753      2.695067      8.210657
  H       1.144680     -1.112628      5.566970
  H       1.729093      0.558704      5.559176
  H      -0.069154     -0.911243      7.528546
  H       1.277165      0.198587      7.888596
  H      -3.234007     -0.130689      9.084076
  H      -2.005751     -1.206939      8.410745
  H      -1.954554      1.828680      8.797884
  H      -0.801201      0.643198      9.459486
  C      -3.230144      3.698243      5.866475
  C      -2.923626      4.969623      5.060029
  O      -4.121165      5.247036      4.288542
  C      -4.002590      5.397558      2.961166
  O      -2.954472      5.504124      2.348540
  C      -5.365753      5.376828      2.306352
  N      -6.234769      4.503832      2.792424
  C      -7.442437      4.429071      2.174465
  N      -7.871356      5.161507      1.164603
  C      -6.989491      6.072151      0.659038
  C      -7.389033      6.880558     -0.434079
  C      -6.511551      7.799340     -0.969263
  C      -5.210463      7.951188     -0.431286
  C      -4.790490      7.178659      0.631432
  C      -5.668524      6.219951      1.197549
  C      -0.047326     -0.226662      3.538529
  C      -0.832764      0.407991      2.395754
  O      -2.203455      0.004519      2.255927
  C      -3.039105      0.400435      3.353851
  O      -2.890724     -0.503245      4.417174
  C      -4.470959      0.478653      2.809258
  N      -5.401471     -0.225238      3.433270
  C      -6.669290     -0.142566      2.946591
  N      -7.092771      0.540971      1.902859
  C      -6.148566      1.293398      1.257714
  C      -6.539277      2.076834      0.143430
  C      -5.621390      2.894077     -0.482029
  C      -4.286706      2.961654     -0.018357
  C      -3.872006      2.189518      1.046827
  C      -4.788077      1.324848      1.699716
  C      -4.266852     -0.755997      6.812427
  C      -5.454798     -0.130103      7.524420
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  O      -7.920984      0.971604      7.496830
  C      -7.158131      3.027235      6.538162
  N      -6.308576      3.929867      7.002775
  C      -6.546320      5.224551      6.656962
  N      -7.563010      5.696270      5.965033
  C      -8.443644      4.773226      5.475427
  C      -9.555498      5.211672      4.715907
  C     -10.425523      4.288676      4.174229
  C     -10.213857      2.900651      4.357216
  C      -9.151849      2.444425      5.110025
  C      -8.259342      3.371137      5.702624
  H      -3.741903      3.948576      6.813428
  H      -3.951033      3.122295      5.277359
  H      -2.072379      4.811814      4.385144
  H      -2.743163      5.855072      5.684767
  H      -8.122916      3.668432      2.565599
  H      -8.398198      6.746559     -0.825933
  H      -6.818782      8.418854     -1.813750
  H      -4.532547      8.687529     -0.866180
  H      -3.785169      7.285319      1.035835
  H      -0.263866     -1.313484      3.558367
  H       1.025831     -0.114025      3.285300
  H      -0.365108      0.085064      1.454982
  H      -0.763127      1.506854      2.463729
  H      -7.415993     -0.733199      3.486358
  H      -7.580340      2.030222     -0.179595
  H      -5.930792      3.512486     -1.326802
  H      -3.583134      3.644036     -0.498063
  H      -2.851348      2.257057      1.414994
  H      -4.493929     -0.836338      5.741581
  H      -4.166467     -1.786622      7.209724
  H      -6.347389     -0.755331      7.385212
  H      -5.297165      0.000195      8.606759
  H      -5.806160      5.948870      7.011696
  H      -9.679958      6.283795      4.559449
  H     -11.275005      4.626625      3.578493
  H     -10.897017      2.186744      3.894986
  H      -8.995593      1.376445      5.258250
  N      -2.623085      1.663484      3.907266
96
Coordinates from ORCA-job orca E -6651.209531077183
  N      -2.047232      2.879452      6.174613
  Mo     -2.022205      0.958273      5.555554
  N      -2.997826     -0.031994      7.012425
  C      -2.401445     -0.207203      8.330233
  C      -1.374006      0.877848      8.593870
  N      -0.554747      1.087241      7.380051
  C       0.034932      2.439152      7.309440
  C      -1.090438      3.437192      7.107940
  C       0.436673      0.013006      7.190389
  C       0.834594     -0.071046      5.725177
  N      -0.284239      0.300254      4.870142
  H      -0.662325      4.386710      6.735134
  H      -1.581799      3.689541      8.071807
  H       0.697027      2.451953      6.432864
  H       0.634573      2.662362      8.209535
  H       1.152496     -1.108071      5.512440
  H       1.709180      0.572598      5.502478
  H      -0.041405     -0.927521      7.494716
  H       1.314795      0.175145      7.841082
  H      -3.166288     -0.154894      9.125908
  H      -1.949857     -1.216986      8.411227
  H      -1.891436      1.818049      8.817248
  H      -0.728270      0.628021      9.454393
  C      -3.178743      3.739527      5.903060
  C      -2.838557      4.980277      5.065741
  O      -4.041893      5.297640      4.316048
  C      -3.933297      5.407087      2.982669
  O      -2.890324      5.487262      2.356464
  C      -5.297996      5.405209      2.336777
  N      -6.170099      4.540792      2.830492
  C      -7.376582      4.467288      2.210133
  N      -7.802758      5.200856      1.199415
  C      -6.916864      6.105488      0.689364
  C      -7.314122      6.920111     -0.400157
  C      -6.429873      7.830038     -0.939584
  C      -5.122061      7.965495     -0.413538
  C      -4.704626      7.187388      0.646110
  C      -5.592466      6.241536      1.220617
  C      -0.116722     -0.231733      3.514710
  C      -0.915935      0.427664      2.392150
  O      -2.294231      0.047014      2.278205
  C      -3.098426      0.434388      3.400003
  O      -2.930300     -0.482826      4.443721
  C      -4.545538      0.533878      2.903022
  N      -5.458114     -0.175630      3.548365
  C      -6.745560     -0.065327      3.122032
  N      -7.202988      0.645881      2.113086
  C      -6.277323      1.398997      1.442852
  C      -6.705622      2.203696      0.359595
  C      -5.806247      3.023612     -0.288576
  C      -4.454574      3.074932      0.124329
  C      -4.003640      2.280721      1.158317
  C      -4.899381      1.410174      1.829415
  C      -4.255048     -0.754337      6.870768
  C      -5.438333     -0.105887      7.567784
  O      -5.701409      1.190886      6.957469
  C      -6.980102      1.597662      6.994307
  O      -7.912833      0.955131      7.446218
  C      -7.163976      2.975035      6.403503
  N      -6.323347      3.911091      6.814261
  C      -6.566037      5.178848      6.384336
  N      -7.578042      5.597442      5.653669
  C      -8.450073      4.640048      5.218407
  C      -9.555691      5.022684      4.420890
  C     -10.418030      4.062727      3.934537
  C     -10.204759      2.691039      4.212010
  C      -9.148492      2.289104      5.003178
  C      -8.262601      3.256606      5.539772
  H      -3.676484      4.023887      6.847722
  H      -3.915608      3.173620      5.324735
  H      -2.018641      4.768212      4.367286
  H      -2.596517      5.866850      5.667851
  H      -8.060722      3.712787      2.604114
  H      -8.326431      6.797563     -0.786929
  H      -6.736562      8.454029     -1.780631
  H      -4.438726      8.692716     -0.854407
  H      -3.695794      7.282775      1.044151
  H      -0.348450     -1.314777      3.525602
  H       0.951545     -0.130748      3.238159
  H      -0.472972      0.109518      1.437733
  H      -0.828081      1.523545      2.471884
  H      -7.479173     -0.651112      3.685889
  H      -7.759206      2.171310      0.079910
  H      -6.143307      3.657922     -1.110220
  H      -3.765638      3.760492     -0.370860
  H      -2.968369      2.333977      1.485951
  H      -4.484665     -0.859840      5.802232
  H      -4.156715     -1.774634      7.293931
  H      -6.330344     -0.737317      7.459089
  H      -5.271213      0.069875      8.642117
  H      -5.830643      5.928012      6.693956
  H      -9.682195      6.081132      4.191764
  H     -11.262454      4.357373      3.309774
  H     -10.881528      1.946143      3.791910
  H      -8.991711      1.234088      5.223619
  N      -2.665943      1.677878      3.952601
96
Coordinates from ORCA-job orca E -6651.211341025837
  N      -2.102416      2.870878      6.160964
  Mo     -2.019578      0.947843      5.542853
  N      -3.014159     -0.065104      6.966169
  C      -2.445198     -0.233871      8.298000
  C      -1.456513      0.880100      8.593942
  N      -0.608156      1.113133      7.403633
  C      -0.045424      2.477455      7.360511
  C      -1.183098      3.454705      7.117516
  C       0.416985      0.064835      7.245308
  C       0.862370      0.001266      5.793874
  N      -0.248735      0.324166      4.909549
  H      -0.761240      4.407784      6.748247
  H      -1.709283      3.704034      8.063658
  H       0.656932      2.507341      6.516634
  H       0.511123      2.707857      8.286298
  H       1.231880     -1.020076      5.589847
  H       1.714533      0.682829      5.598467
  H      -0.047225     -0.889933      7.526417
  H       1.266837      0.245066      7.927761
  H      -3.230859     -0.210580      9.074392
  H      -1.966313     -1.230462      8.384534
  H      -2.005829      1.806185      8.800140
  H      -0.829712      0.648452      9.473224
  C      -3.237692      3.714839      5.850478
  C      -2.898844      4.931075      4.977148
  O      -4.105343      5.243580      4.227419
  C      -4.001338      5.311392      2.889860
  O      -2.961100      5.369954      2.256355
  C      -5.366994      5.331280      2.248390
  N      -6.244597      4.470297      2.738056
  C      -7.454391      4.415273      2.122246
  N      -7.881839      5.171471      1.128979
  C      -6.990440      6.073417      0.624885
  C      -7.387991      6.910919     -0.446881
  C      -6.495591      7.813539     -0.984489
  C      -5.178209      7.918351     -0.475874
  C      -4.761304      7.120059      0.568705
  C      -5.658053      6.181669      1.142032
  C      -0.028277     -0.197020      3.555824
  C      -0.804675      0.454523      2.411662
  O      -2.170660      0.049615      2.250913
  C      -3.012845      0.410792      3.353720
  O      -2.850897     -0.509301      4.394645
  C      -4.448888      0.482212      2.823316
  N      -5.364596     -0.236063      3.455211
  C      -6.646332     -0.141007      3.008210
  N      -7.091104      0.551470      1.980734
  C      -6.159618      1.302940      1.315655
  C      -6.572775      2.078256      0.205917
  C      -5.668378      2.893720     -0.440981
  C      -4.328109      2.972856      0.002179
  C      -3.891897      2.209564      1.065439
  C      -4.791504      1.341770      1.733764
  C      -4.258134     -0.800641      6.787125
  C      -5.458158     -0.182915      7.481074
  O      -5.714478      1.133818      6.913234
  C      -6.993136      1.539968      6.954616
  O      -7.932892      0.871777      7.351896
  C      -7.156947      2.970349      6.501608
  N      -6.285646      3.838907      6.988978
  C      -6.506460      5.150009      6.704277
  N      -7.523429      5.666410      6.047406
  C      -8.429134      4.780990      5.535278
  C      -9.541639      5.273130      4.810693
  C     -10.439711      4.392206      4.246190
  C     -10.257394      2.994179      4.371167
  C      -9.195081      2.483789      5.088748
  C      -8.269896      3.366508      5.701779
  H      -3.751689      4.024256      6.778557
  H      -3.956625      3.122651      5.276138
  H      -2.089760      4.693909      4.274267
  H      -2.643168      5.830249      5.555433
  H      -8.143669      3.663064      2.510246
  H      -8.406409      6.810286     -0.823724
  H      -6.803039      8.454844     -1.812105
  H      -4.488384      8.639417     -0.916459
  H      -3.746226      7.193520      0.955156
  H      -0.239949     -1.284095      3.552963
  H       1.044896     -0.074162      3.311049
  H      -0.324548      0.153052      1.469832
  H      -0.743180      1.550754      2.503761
  H      -7.386855     -0.719586      3.572850
  H      -7.619710      2.028642     -0.093449
  H      -5.993452      3.504083     -1.285096
  H      -3.635920      3.653862     -0.494504
  H      -2.864904      2.283205      1.414677
  H      -4.466229     -0.884533      5.711855
  H      -4.155934     -1.828489      7.190806
  H      -6.344085     -0.815814      7.338970
  H      -5.306462     -0.038808      8.562324
  H      -5.746953      5.844647      7.076602
  H      -9.644896      6.352678      4.698506
  H     -11.288915      4.772644      3.676797
  H     -10.963570      2.315215      3.892117
  H      -9.063516      1.407826      5.192696
  N      -2.636789      1.656728      3.923763
96
Coordinates from ORCA-job orca E -6651.202225826556
  N      -2.016688      2.869067      6.136101
  Mo     -1.983694      0.934020      5.557280
  N      -3.009678     -0.011406      7.007551
  C      -2.449397     -0.157186      8.344358
  C      -1.428915      0.932873      8.608340
  N      -0.572862      1.105389      7.412529
  C       0.032884      2.449601      7.332895
  C      -1.076696      3.452640      7.074091
  C       0.418831      0.021367      7.283206
  C       0.865622     -0.091977      5.835529
  N      -0.234008      0.242687      4.938697
  H      -0.631758      4.386285      6.680184
  H      -1.591692      3.738663      8.016136
  H       0.729248      2.437248      6.483553
  H       0.601672      2.686407      8.249854
  H       1.204210     -1.129072      5.659315
  H       1.738921      0.557279      5.622832
  H      -0.077664     -0.910997      7.584744
  H       1.271401      0.189592      7.966023
  H      -3.234787     -0.086533      9.118709
  H      -2.001794     -1.165284      8.463908
  H      -1.950690      1.880721      8.786090
  H      -0.810224      0.708384      9.495501
  C      -3.138135      3.735083      5.829010
  C      -2.796684      4.931425      4.924489
  O      -4.028089      5.298956      4.242441
  C      -4.026546      5.371883      2.902173
  O      -3.043628      5.317230      2.183821
  C      -5.441958      5.497901      2.384589
  N      -6.346103      4.724443      2.967395
  C      -7.612307      4.782857      2.476887
  N      -8.065149      5.572107      1.522827
  C      -7.148027      6.382602      0.921711
  C      -7.572468      7.242202     -0.121166
  C      -6.659028      8.050134     -0.762244
  C      -5.294446      8.035939     -0.385299
  C      -4.850198      7.215859      0.630320
  C      -5.765531      6.368912      1.303825
  C      -0.024045     -0.329125      3.606172
  C      -0.780135      0.303814      2.441791
  O      -2.156232     -0.070491      2.281315
  C      -2.990008      0.356710      3.371620
  O      -2.858606     -0.531637      4.450956
  C      -4.418020      0.468039      2.822789
  N      -5.385711     -0.139349      3.491045
  C      -6.653305      0.017034      3.021848
  N      -7.039938      0.658333      1.936240
  C      -6.049558      1.285926      1.226915
  C      -6.390894      2.000860      0.051429
  C      -5.420271      2.691658     -0.643589
  C      -4.082156      2.703211     -0.187828
  C      -3.717961      2.000893      0.942115
  C      -4.688110      1.261023      1.664673
  C      -4.258932     -0.739483      6.835817
  C      -5.465128     -0.114482      7.513548
  O      -5.746325      1.179584      6.905414
  C      -7.024690      1.584709      6.966508
  O      -7.948231      0.943882      7.440659
  C      -7.215066      2.968027      6.393300
  N      -6.322660      3.878941      6.747664
  C      -6.549812      5.151993      6.327234
  N      -7.585469      5.598572      5.647042
  C      -8.513658      4.667649      5.273482
  C      -9.644353      5.081337      4.527853
  C     -10.568735      4.149600      4.104840
  C     -10.397761      2.775759      4.400959
  C      -9.315781      2.343474      5.140015
  C      -8.359510      3.281740      5.603522
  H      -3.601848      4.079686      6.770399
  H      -3.901562      3.155918      5.299093
  H      -2.030598      4.659978      4.187599
  H      -2.481723      5.824398      5.483470
  H      -8.326354      4.095350      2.936046
  H      -8.628760      7.233216     -0.394037
  H      -6.986307      8.708546     -1.569212
  H      -4.587751      8.685057     -0.905075
  H      -3.798735      7.197207      0.912849
  H      -0.265918     -1.410466      3.640356
  H       1.052577     -0.244696      3.361676
  H      -0.301291     -0.040170      1.514384
  H      -0.694179      1.402018      2.500268
  H      -7.437291     -0.458420      3.622594
  H      -7.435710      2.009964     -0.259304
  H      -5.689173      3.256054     -1.538636
  H      -3.333927      3.286499     -0.727096
  H      -2.692373      2.026152      1.301958
  H      -4.461648     -0.844343      5.761428
  H      -4.161883     -1.760192      7.259535
  H      -6.341249     -0.765292      7.391384
  H      -5.316869      0.063376      8.590501
  H      -5.777846      5.879727      6.598117
  H      -9.741085      6.140836      4.287443
  H     -11.433047      4.468154      3.519561
  H     -11.128167      2.051848      4.036589
  H      -9.190100      1.286608      5.372215
  N      -2.579500      1.641355      3.925886
96
Coordinates from ORCA-job orca E -6651.210597304686
  N      -2.089559      2.870255      6.161211
  Mo     -2.006212      0.949886      5.539546
  N      -3.025273     -0.050892      6.955321
  C      -2.472496     -0.220276      8.292164
  C      -1.479314      0.886654      8.593030
  N      -0.615820      1.112385      7.411384
  C      -0.044651      2.473149      7.374262
  C      -1.176401      3.452963      7.125470
  C       0.404298      0.057008      7.263558
  C       0.867092     -0.007676      5.817501
  N      -0.234039      0.317943      4.920928
  H      -0.749179      4.405438      6.758168
  H      -1.709208      3.704817      8.067051
  H       0.662441      2.501640      6.534202
  H       0.505690      2.700014      8.304810
  H       1.236394     -1.030094      5.618016
  H       1.723003      0.671590      5.629640
  H      -0.070834     -0.894916      7.536580
  H       1.246485      0.229321      7.957922
  H      -3.265420     -0.186221      9.061070
  H      -2.003713     -1.221021      8.388565
  H      -2.025738      1.816667      8.789679
  H      -0.863731      0.654402      9.480234
  C      -3.222705      3.715712      5.843864
  C      -2.876044      4.938965      4.979267
  O      -4.084982      5.286884      4.249370
  C      -3.997402      5.402739      2.914594
  O      -2.964720      5.418068      2.267843
  C      -5.373721      5.392074      2.290830
  N      -6.235196      4.525944      2.801974
  C      -7.455337      4.450848      2.207447
  N      -7.907152      5.187409      1.211533
  C      -7.034462      6.093794      0.684246
  C      -7.457879      6.905509     -0.396905
  C      -6.583503      7.805859     -0.965756
  C      -5.261071      7.934515     -0.476750
  C      -4.820031      7.164492      0.578781
  C      -5.695744      6.226797      1.181260
  C      -0.000802     -0.212586      3.575534
  C      -0.763112      0.432720      2.420368
  O      -2.127207      0.025299      2.238067
  C      -2.983391      0.397082      3.329574
  O      -2.829477     -0.511504      4.387036
  C      -4.414880      0.455426      2.778920
  N      -5.340071     -0.243747      3.417047
  C      -6.615404     -0.155097      2.952741
  N      -7.047001      0.513511      1.901659
  C      -6.103350      1.242180      1.226217
  C      -6.497956      1.995011      0.091784
  C      -5.577689      2.780462     -0.570258
  C      -4.238893      2.850882     -0.121340
  C      -3.822556      2.115391      0.968750
  C      -4.739097      1.280675      1.657103
  C      -4.265927     -0.785968      6.753125
  C      -5.478518     -0.186058      7.445305
  O      -5.745674      1.140909      6.902950
  C      -7.024074      1.548122      6.960050
  O      -7.963008      0.874123      7.350557
  C      -7.186747      2.987983      6.532241
  N      -6.302564      3.845161      7.017864
  C      -6.510455      5.160607      6.743249
  N      -7.524389      5.692636      6.093057
  C      -8.443527      4.819417      5.583837
  C      -9.551470      5.328293      4.863339
  C     -10.464710      4.461044      4.302280
  C     -10.304288      3.060473      4.431192
  C      -9.245478      2.534831      5.142564
  C      -8.302757      3.402578      5.747743
  H      -3.726843      4.027672      6.774932
  H      -3.953025      3.129802      5.275983
  H      -2.076324      4.700969      4.267259
  H      -2.604776      5.826001      5.568990
  H      -8.124105      3.682394      2.605399
  H      -8.480451      6.785307     -0.757424
  H      -6.909058      8.426706     -1.802512
  H      -4.585051      8.653961     -0.941718
  H      -3.799444      7.255413      0.947405
  H      -0.215982     -1.299717      3.578828
  H       1.075624     -0.094892      3.342947
  H      -0.268023      0.126496      1.488251
  H      -0.705136      1.530881      2.508444
  H      -7.359482     -0.729523      3.516760
  H      -7.543572      1.954763     -0.214325
  H      -5.888326      3.373089     -1.432982
  H      -3.533225      3.508353     -0.631446
  H      -2.798520      2.188154      1.325811
  H      -4.460626     -0.852982      5.674392
  H      -4.166452     -1.820878      7.140187
  H      -6.356595     -0.826063      7.285471
  H      -5.339311     -0.059526      8.530747
  H      -5.742245      5.844963      7.118292
  H      -9.638808      6.409739      4.752224
  H     -11.311016      4.853835      3.736226
  H     -11.025150      2.390938      3.959640
  H      -9.129751      1.456814      5.247611
  N      -2.603151      1.688702      3.923691
96
Coordinates from ORCA-job orca E -6651.206862974323
  N      -2.112312      2.872762      6.167539
  Mo     -2.012333      0.951997      5.542477
  N      -3.010089     -0.067503      6.956648
  C      -2.451360     -0.231150      8.292568
  C      -1.469383      0.887667      8.590753
  N      -0.614376      1.123102      7.404242
  C      -0.055857      2.489852      7.366892
  C      -1.196975      3.464856      7.122991
  C       0.416308      0.077911      7.249519
  C       0.873653      0.026081      5.801193
  N      -0.236955      0.339494      4.913501
  H      -0.778077      4.417893      6.750718
  H      -1.724774      3.714427      8.067800
  H       0.648800      2.524813      6.525444
  H       0.497317      2.718658      8.295020
  H       1.258292     -0.988999      5.594095
  H       1.718063      0.719809      5.615623
  H      -0.048215     -0.880003      7.518742
  H       1.258574      0.255610      7.941816
  H      -3.242852     -0.207978      9.063282
  H      -1.969684     -1.225704      8.386146
  H      -2.024675      1.811626      8.789406
  H      -0.846848      0.662333      9.474514
  C      -3.253966      3.703366      5.852551
  C      -2.920973      4.894059      4.947377
  O      -4.134133      5.182140      4.201536
  C      -4.026879      5.221278      2.863047
  O      -2.984563      5.289212      2.234092
  C      -5.387344      5.261493      2.211596
  N      -6.278638      4.404585      2.683295
  C      -7.483646      4.371366      2.056829
  N      -7.894139      5.147151      1.070764
  C      -6.986590      6.044211      0.584265
  C      -7.361548      6.898577     -0.482829
  C      -6.450260      7.793265     -1.003748
  C      -5.136242      7.874724     -0.481399
  C      -4.742078      7.060483      0.559953
  C      -5.658371      6.129383      1.114752
  C      -0.015981     -0.171275      3.558027
  C      -0.790065      0.504236      2.425347
  O      -2.157126      0.106799      2.255547
  C      -2.996659      0.439991      3.365213
  O      -2.823359     -0.501574      4.382955
  C      -4.439312      0.512087      2.855495
  N      -5.332475     -0.221173      3.502160
  C      -6.624572     -0.142275      3.086503
  N      -7.103404      0.553327      2.078104
  C      -6.199023      1.323908      1.399367
  C      -6.654976      2.106216      0.312803
  C      -5.781491      2.943155     -0.348984
  C      -4.429208      3.033890      0.054679
  C      -3.951373      2.264438      1.095997
  C      -4.819150      1.376323      1.780173
  C      -4.239355     -0.820967      6.755008
  C      -5.456384     -0.227959      7.441403
  O      -5.716348      1.094777      6.887871
  C      -6.995378      1.500238      6.916735
  O      -7.943884      0.819091      7.269212
  C      -7.148350      2.944715      6.502724
  N      -6.281755      3.795047      7.030143
  C      -6.487774      5.114801      6.776417
  N      -7.483404      5.655253      6.106178
  C      -8.381801      4.789585      5.550064
  C      -9.467550      5.309045      4.804157
  C     -10.359337      4.450266      4.197412
  C     -10.197978      3.048150      4.303017
  C      -9.161187      2.511418      5.038322
  C      -8.241462      3.370117      5.691218
  H      -3.755255      4.037978      6.778665
  H      -3.979074      3.095500      5.303713
  H      -2.120060      4.637797      4.242034
  H      -2.659014      5.805370      5.502736
  H      -8.185306      3.622361      2.431148
  H      -8.377567      6.816668     -0.870234
  H      -6.740328      8.446772     -1.827958
  H      -4.431531      8.589514     -0.908491
  H      -3.729342      7.113941      0.956849
  H      -0.234683     -1.256819      3.542679
  H       1.057415     -0.050045      3.314144
  H      -0.309102      0.221268      1.478220
  H      -0.727237      1.598388      2.541050
  H      -7.341184     -0.739474      3.661118
  H      -7.710505      2.044538      0.043603
  H      -6.139442      3.558900     -1.175718
  H      -3.760819      3.729111     -0.454810
  H      -2.916691      2.350631      1.417031
  H      -4.433249     -0.888630      5.676373
  H      -4.128209     -1.854501      7.141460
  H      -6.332060     -0.870330      7.279368
  H      -5.321242     -0.094135      8.526336
  H      -5.736581      5.794490      7.190871
  H      -9.555178      6.391677      4.711074
  H     -11.187572      4.851594      3.611899
  H     -10.900216      2.386715      3.794639
  H      -9.045968      1.432215      5.126498
  N      -2.636185      1.637879      3.912973
96
Coordinates from ORCA-job orca E -6651.211926198668
  N      -2.081594      2.868586      6.160952
  Mo     -2.002670      0.944448      5.545275
  N      -3.022780     -0.050732      6.962481
  C      -2.468522     -0.213340      8.299853
  C      -1.474669      0.895273      8.594911
  N      -0.610470      1.114033      7.411970
  C      -0.035161      2.473113      7.372141
  C      -1.163397      3.456447      7.116763
  C       0.408018      0.055700      7.269303
  C       0.872266     -0.010463      5.824456
  N      -0.232485      0.303554      4.929338
  H      -0.732989      4.402872      6.739036
  H      -1.692287      3.718931      8.057452
  H       0.675939      2.497079      6.535550
  H       0.512605      2.700140      8.304034
  H       1.250473     -1.030037      5.627527
  H       1.722296      0.675889      5.636125
  H      -0.069903     -0.894905      7.541745
  H       1.248696      0.227448      7.965324
  H      -3.261117     -0.176007      9.068946
  H      -1.999073     -1.213251      8.400300
  H      -2.020539      1.826779      8.785084
  H      -0.859240      0.668201      9.483362
  C      -3.209472      3.717530      5.837772
  C      -2.860427      4.907534      4.932987
  O      -4.077740      5.233541      4.207367
  C      -4.003807      5.301106      2.868236
  O      -2.978384      5.360611      2.212002
  C      -5.385216      5.332806      2.258497
  N      -6.256532      4.468831      2.755449
  C      -7.480499      4.426858      2.166111
  N      -7.927125      5.197674      1.193273
  C      -7.042431      6.101978      0.681018
  C      -7.459086      6.951885     -0.373438
  C      -6.572831      7.853092     -0.923484
  C      -5.244201      7.944936     -0.442470
  C      -4.809418      7.136316      0.586685
  C      -5.698670      6.198802      1.170944
  C      -0.004494     -0.225661      3.582439
  C      -0.760371      0.434261      2.429919
  O      -2.127626      0.040162      2.245660
  C      -2.980063      0.401418      3.341036
  O      -2.820718     -0.514861      4.388733
  C      -4.414380      0.466008      2.800599
  N      -5.332588     -0.245342      3.435862
  C      -6.611439     -0.157985      2.981253
  N      -7.054149      0.524759      1.945372
  C      -6.120251      1.269529      1.276104
  C      -6.529233      2.034880      0.156722
  C      -5.620816      2.839094     -0.498979
  C      -4.279920      2.915437     -0.057306
  C      -3.848719      2.164876      1.016966
  C      -4.752430      1.309350      1.696285
  C      -4.264699     -0.785875      6.767878
  C      -5.475146     -0.177442      7.454957
  O      -5.737146      1.143463      6.897622
  C      -7.016265      1.548356      6.942580
  O      -7.956156      0.873851      7.329757
  C      -7.179919      2.983781      6.501997
  N      -6.298338      3.847181      6.981620
  C      -6.510178      5.159759      6.696623
  N      -7.523550      5.683359      6.038796
  C      -8.438754      4.803604      5.534353
  C      -9.546137      5.303474      4.806842
  C     -10.457394      4.429247      4.253441
  C     -10.294833      3.030348      4.396285
  C      -9.236073      2.513365      5.114067
  C      -8.295733      3.388739      5.712336
  H      -3.699539      4.061590      6.765624
  H      -3.950679      3.123267      5.294321
  H      -2.072774      4.638561      4.218501
  H      -2.574221      5.810058      5.491014
  H      -8.161945      3.666361      2.555299
  H      -8.486310      6.860662     -0.728621
  H      -6.893940      8.503367     -1.739066
  H      -4.559047      8.664865     -0.892699
  H      -3.784920      7.198970      0.950421
  H      -0.231784     -1.309953      3.581138
  H       1.072742     -0.117669      3.349173
  H      -0.267852      0.131210      1.495250
  H      -0.692990      1.530647      2.526665
  H      -7.349675     -0.740354      3.543407
  H      -7.576240      1.986697     -0.144242
  H      -5.942242      3.440294     -1.351412
  H      -3.583387      3.585670     -0.562972
  H      -2.822263      2.239589      1.366649
  H      -4.461662     -0.861565      5.690279
  H      -4.165518     -1.817293      7.163793
  H      -6.355218     -0.815787      7.300036
  H      -5.335382     -0.040130      8.538988
  H      -5.745780      5.849520      7.068631
  H      -9.635165      6.383445      4.685202
  H     -11.303102      4.814955      3.682043
  H     -11.013828      2.355252      3.930324
  H      -9.119448      1.436875      5.230872
  N      -2.597305      1.670371      3.922234
96
Coordinates from ORCA-job orca E -6651.211998564720
  N      -2.079687      2.872707      6.174981
  Mo     -2.016893      0.948986      5.551218
  N      -3.023902     -0.055691      6.969725
  C      -2.456022     -0.230177      8.299573
  C      -1.462169      0.877271      8.594528
  N      -0.607376      1.104887      7.406120
  C      -0.029856      2.462986      7.377274
  C      -1.156171      3.450189      7.132436
  C       0.409087      0.046770      7.245725
  C       0.861681     -0.004964      5.796743
  N      -0.255016      0.304249      4.915772
  H      -0.723750      4.397166      6.758078
  H      -1.680107      3.709559      8.076735
  H       0.681023      2.494075      6.540773
  H       0.518282      2.679721      8.311417
  H       1.248116     -1.019384      5.589428
  H       1.703240      0.691227      5.605733
  H      -0.067788     -0.906074      7.512037
  H       1.255226      0.211138      7.936951
  H      -3.240985     -0.203084      9.076969
  H      -1.982173     -1.229409      8.384656
  H      -2.007991      1.806906      8.794151
  H      -0.839709      0.645144      9.476791
  C      -3.187311      3.744475      5.840530
  C      -2.794261      4.933950      4.953520
  O      -4.000244      5.321131      4.238176
  C      -3.920492      5.433435      2.902784
  O      -2.892317      5.430540      2.248329
  C      -5.298499      5.406439      2.285652
  N      -6.147624      4.533739      2.805927
  C      -7.367098      4.438832      2.212986
  N      -7.829690      5.164859      1.213799
  C      -6.970058      6.080927      0.680370
  C      -7.407554      6.889802     -0.397610
  C      -6.547368      7.804648     -0.966074
  C      -5.225076      7.951147     -0.481156
  C      -4.770114      7.182364      0.569606
  C      -5.632455      6.232451      1.173442
  C      -0.042303     -0.219543      3.565042
  C      -0.801867      0.452751      2.422463
  O      -2.173741      0.071149      2.246732
  C      -3.012547      0.427144      3.353490
  O      -2.846482     -0.499532      4.390995
  C      -4.451823      0.498474      2.827992
  N      -5.367039     -0.210698      3.469795
  C      -6.649007     -0.118753      3.024855
  N      -7.097485      0.564516      1.991396
  C      -6.165695      1.303201      1.312586
  C      -6.578679      2.064105      0.191346
  C      -5.670772      2.859828     -0.475532
  C      -4.326449      2.931772     -0.043788
  C      -3.891443      2.184964      1.031667
  C      -4.794941      1.339171      1.723314
  C      -4.268012     -0.788755      6.783232
  C      -5.475076     -0.177841      7.473756
  O      -5.743218      1.138919      6.909855
  C      -7.026308      1.533447      6.942129
  O      -7.962013      0.857799      7.337586
  C      -7.199571      2.961387      6.482602
  N      -6.321709      3.837771      6.945712
  C      -6.543675      5.144440      6.641487
  N      -7.563612      5.651028      5.980030
  C      -8.473977      4.757292      5.491514
  C      -9.587566      5.238132      4.760683
  C     -10.493711      4.348911      4.222774
  C     -10.319350      2.953409      4.384496
  C      -9.254636      2.454879      5.106492
  C      -8.319907      3.346299      5.689799
  H      -3.683939      4.091996      6.763675
  H      -3.932242      3.170894      5.280206
  H      -2.020771      4.643254      4.232279
  H      -2.468083      5.815221      5.523141
  H      -8.027762      3.670060      2.620734
  H      -8.429729      6.757728     -0.754717
  H      -6.884719      8.424017     -1.799058
  H      -4.560623      8.680786     -0.946634
  H      -3.750004      7.286598      0.936145
  H      -0.278514     -1.302001      3.559840
  H       1.033771     -0.118671      3.323635
  H      -0.319472      0.150739      1.482310
  H      -0.724360      1.548129      2.524705
  H      -7.384829     -0.698223      3.592813
  H      -7.627510      2.017276     -0.103966
  H      -5.994943      3.457006     -1.329849
  H      -3.630214      3.596327     -0.557441
  H      -2.861697      2.255222      1.372829
  H      -4.470558     -0.868228      5.706761
  H      -4.166915     -1.818743      7.182205
  H      -6.354900     -0.818069      7.325742
  H      -5.330039     -0.035218      8.556448
  H      -5.784294      5.845516      7.002311
  H      -9.685066      6.315557      4.623514
  H     -11.344052      4.719804      3.648357
  H     -11.034012      2.266055      3.929810
  H      -9.128812      1.381163      5.237995
  N      -2.629432      1.681067      3.937162
96
Coordinates from ORCA-job orca E -6651.212618946593
  N      -2.078340      2.872124      6.169443
  Mo     -2.016361      0.943701      5.559379
  N      -3.019158     -0.053740      6.984548
  C      -2.447236     -0.221083      8.313799
  C      -1.456726      0.891437      8.601093
  N      -0.604154      1.114060      7.409833
  C      -0.027953      2.472910      7.374673
  C      -1.154516      3.458476      7.121412
  C       0.414471      0.057034      7.253646
  C       0.865696      0.001135      5.804455
  N      -0.256355      0.293295      4.924515
  H      -0.722406      4.401797      6.738120
  H      -1.678198      3.726132      8.063504
  H       0.685942      2.500183      6.540701
  H       0.517228      2.694720      8.309364
  H       1.262140     -1.010479      5.602773
  H       1.699917      0.704637      5.608048
  H      -0.060674     -0.895785      7.523122
  H       1.260306      0.225556      7.944185
  H      -3.230273     -0.194103      9.093077
  H      -1.969131     -1.218038      8.401557
  H      -2.005311      1.820758      8.794730
  H      -0.832479      0.667199      9.484109
  C      -3.181368      3.742894      5.817359
  C      -2.786291      4.903400      4.894782
  O      -4.000916      5.284107      4.190269
  C      -3.939089      5.370325      2.851893
  O      -2.919144      5.397140      2.184989
  C      -5.324704      5.384742      2.251021
  N      -6.179475      4.504830      2.749468
  C      -7.403014      4.440103      2.160561
  N      -7.864215      5.202560      1.187999
  C      -6.998150      6.125781      0.677640
  C      -7.432387      6.971943     -0.372761
  C      -6.564173      7.892311     -0.920026
  C      -5.236444      8.007158     -0.441235
  C      -4.784699      7.201906      0.583314
  C      -5.655708      6.246319      1.165534
  C      -0.048516     -0.244022      3.578073
  C      -0.807288      0.421024      2.430239
  O      -2.180530      0.042836      2.258708
  C      -3.015287      0.407991      3.365507
  O      -2.846757     -0.512044      4.408255
  C      -4.456537      0.482760      2.845205
  N      -5.373672     -0.214669      3.497201
  C      -6.658783     -0.108622      3.064406
  N      -7.109280      0.577292      2.033953
  C      -6.176001      1.304195      1.345003
  C      -6.592583      2.071110      0.229572
  C      -5.683696      2.859655     -0.444394
  C      -4.334874      2.918721     -0.024843
  C      -3.896703      2.165900      1.045186
  C      -4.801217      1.326333      1.743028
  C      -4.261199     -0.790877      6.802519
  C      -5.468463     -0.181575      7.493543
  O      -5.736146      1.135785      6.931268
  C      -7.021752      1.523011      6.946151
  O      -7.961077      0.835575      7.311709
  C      -7.195738      2.952567      6.492283
  N      -6.337220      3.832390      6.984179
  C      -6.563540      5.139649      6.686332
  N      -7.569636      5.642974      6.001736
  C      -8.458563      4.745789      5.481381
  C      -9.553822      5.223429      4.721381
  C     -10.436736      4.331319      4.150733
  C     -10.257346      2.936117      4.309186
  C      -9.210909      2.440319      5.059250
  C      -8.299176      3.334523      5.674327
  H      -3.673204      4.118296      6.732249
  H      -3.930295      3.158174      5.274301
  H      -2.030533      4.582572      4.167501
  H      -2.436809      5.794284      5.435070
  H      -8.068005      3.663499      2.545401
  H      -8.458291      6.863190     -0.726944
  H      -6.899191      8.540256     -1.731904
  H      -4.565633      8.741253     -0.890212
  H      -3.760659      7.281868      0.945275
  H      -0.289495     -1.325373      3.583219
  H       1.027296     -0.149936      3.333308
  H      -0.326773      0.109913      1.492085
  H      -0.726351      1.516888      2.523652
  H      -7.396503     -0.675854      3.641835
  H      -7.645094      2.036110     -0.054026
  H      -6.010616      3.462385     -1.293718
  H      -3.637691      3.578800     -0.542912
  H      -2.863621      2.227187      1.377648
  H      -4.465115     -0.873239      5.726396
  H      -4.156689     -1.819627      7.203798
  H      -6.347719     -0.822334      7.344711
  H      -5.323402     -0.039734      8.576309
  H      -5.822201      5.844519      7.075604
  H      -9.655215      6.300989      4.588398
  H     -11.272432      4.699904      3.553827
  H     -10.953336      2.246724      3.829405
  H      -9.080869      1.366722      5.186961
  N      -2.634590      1.669534      3.944342
96
Coordinates from ORCA-job orca E -6651.212732509515
  N      -2.094162      2.869282      6.177462
  Mo     -2.014073      0.943018      5.561770
  N      -3.021957     -0.066393      6.973678
  C      -2.459101     -0.233713      8.307038
  C      -1.479110      0.885591      8.605080
  N      -0.617919      1.117700      7.421471
  C      -0.049758      2.480477      7.397541
  C      -1.180069      3.460543      7.136125
  C       0.409342      0.067757      7.269823
  C       0.874531      0.025986      5.825091
  N      -0.246445      0.303044      4.938713
  H      -0.750855      4.406276      6.756079
  H      -1.711981      3.724948      8.074441
  H       0.673358      2.515927      6.571984
  H       0.483473      2.701206      8.339295
  H       1.290500     -0.977297      5.621980
  H       1.697711      0.745226      5.639594
  H      -0.062947     -0.889968      7.526645
  H       1.246485      0.236625      7.970783
  H      -3.248256     -0.214467      9.080236
  H      -1.974650     -1.227525      8.395994
  H      -2.036502      1.810544      8.794775
  H      -0.860766      0.664939      9.493099
  C      -3.194661      3.738601      5.811707
  C      -2.794156      4.871869      4.858540
  O      -4.014959      5.262407      4.169828
  C      -3.971430      5.330233      2.830000
  O      -2.960817      5.338981      2.148685
  C      -5.364173      5.374513      2.247703
  N      -6.233190      4.519485      2.763814
  C      -7.463396      4.476092      2.186761
  N      -7.917399      5.239565      1.211634
  C      -7.036406      6.138374      0.683989
  C      -7.461578      6.983789     -0.370662
  C      -6.577891      7.878265     -0.935680
  C      -5.243085      7.967005     -0.471296
  C      -4.799892      7.162065      0.557098
  C      -5.686950      6.233081      1.157579
  C      -0.028585     -0.224008      3.589911
  C      -0.780614      0.453253      2.443849
  O      -2.150974      0.072017      2.254428
  C      -2.996228      0.413789      3.360208
  O      -2.817791     -0.514120      4.394728
  C      -4.437209      0.466560      2.836213
  N      -5.343582     -0.251212      3.481217
  C      -6.628733     -0.167287      3.044005
  N      -7.087413      0.511946      2.012544
  C      -6.165301      1.259977      1.330735
  C      -6.591993      2.024025      0.217006
  C      -5.697619      2.838894     -0.444847
  C      -4.353447      2.926297     -0.015689
  C      -3.904527      2.174892      1.050841
  C      -4.793600      1.309346      1.736807
  C      -4.258387     -0.808966      6.778682
  C      -5.470685     -0.206796      7.466294
  O      -5.729079      1.117418      6.916217
  C      -7.013549      1.508020      6.915683
  O      -7.960505      0.820133      7.260080
  C      -7.172411      2.949029      6.493911
  N      -6.308438      3.809244      7.010655
  C      -6.524379      5.125310      6.746082
  N      -7.520228      5.653313      6.065007
  C      -8.412821      4.776660      5.516881
  C      -9.498144      5.282184      4.760672
  C     -10.387791      4.412094      4.167129
  C     -10.225686      3.012051      4.299090
  C      -9.189341      2.489068      5.044639
  C      -8.269658      3.359977      5.681287
  H      -3.677526      4.140427      6.720488
  H      -3.951075      3.147368      5.286667
  H      -2.061014      4.518668      4.123173
  H      -2.412158      5.765577      5.371898
  H      -8.141201      3.717280      2.584201
  H      -8.493071      6.895114     -0.713959
  H      -6.905923      8.525495     -1.750936
  H      -4.560055      8.680672     -0.934492
  H      -3.770621      7.221819      0.908115
  H      -0.270792     -1.305011      3.583719
  H       1.048584     -0.127961      3.352930
  H      -0.290515      0.157297      1.505741
  H      -0.705637      1.548133      2.553337
  H      -7.358430     -0.749679      3.617045
  H      -7.641760      1.968042     -0.072715
  H      -6.033393      3.441357     -1.290910
  H      -3.668859      3.607351     -0.523165
  H      -2.875514      2.258052      1.390589
  H      -4.455414     -0.883886      5.700742
  H      -4.152669     -1.840181      7.173465
  H      -6.349636     -0.844484      7.303397
  H      -5.333890     -0.076367      8.551518
  H      -5.784700      5.815304      7.163465
  H      -9.586850      6.363332      4.649800
  H     -11.215406      4.802205      3.572720
  H     -10.926881      2.340514      3.801950
  H      -9.072407      1.411780      5.151314
  N      -2.620765      1.668490      3.940784
96
Coordinates from ORCA-job orca E -6651.213012033692
  N      -2.069151      2.876750      6.185892
  Mo     -2.008324      0.949224      5.570650
  N      -3.014174     -0.053237      6.988142
  C      -2.445088     -0.220845      8.318794
  C      -1.456865      0.892904      8.608724
  N      -0.600125      1.116732      7.419830
  C      -0.021250      2.474763      7.394548
  C      -1.145300      3.462830      7.138390
  C       0.418607      0.058848      7.262227
  C       0.876010      0.016667      5.815362
  N      -0.252150      0.289625      4.936538
  H      -0.711377      4.404575      6.753920
  H      -1.669560      3.733159      8.079252
  H       0.699325      2.506009      6.566691
  H       0.516163      2.690256      8.335081
  H       1.293723     -0.985484      5.610951
  H       1.696063      0.738080      5.624405
  H      -0.060628     -0.895673      7.518161
  H       1.259754      0.219499      7.960382
  H      -3.229704     -0.195809      9.096451
  H      -1.965533     -1.217140      8.407065
  H      -2.007825      1.821899      8.797695
  H      -0.835353      0.671336      9.494292
  C      -3.154887      3.762038      5.814309
  C      -2.735077      4.865635      4.835631
  O      -3.954269      5.280256      4.158903
  C      -3.919099      5.355194      2.819846
  O      -2.912999      5.361932      2.132005
  C      -5.315253      5.409130      2.247221
  N      -6.185150      4.558018      2.768333
  C      -7.418348      4.519071      2.197661
  N      -7.874152      5.284252      1.224500
  C      -6.992403      6.179997      0.692407
  C      -7.419301      7.027204     -0.360173
  C      -6.534915      7.918748     -0.929031
  C      -5.197782      8.003115     -0.470315
  C      -4.752965      7.196403      0.556052
  C      -5.640553      6.270139      1.159939
  C      -0.051959     -0.247939      3.589480
  C      -0.799297      0.437906      2.445297
  O      -2.176051      0.076664      2.262048
  C      -3.008415      0.427785      3.374843
  O      -2.828704     -0.501998      4.408467
  C      -4.454134      0.492956      2.864404
  N      -5.361547     -0.207181      3.526941
  C      -6.650511     -0.112481      3.104042
  N      -7.113385      0.561031      2.070835
  C      -6.190740      1.291432      1.370946
  C      -6.622331      2.048793      0.254641
  C      -5.727101      2.847149     -0.425971
  C      -4.376850      2.923441     -0.013825
  C      -3.923397      2.177607      1.054827
  C      -4.813565      1.328786      1.760178
  C      -4.248841     -0.799642      6.796547
  C      -5.465944     -0.197798      7.476180
  O      -5.736946      1.117002      6.909564
  C      -7.026753      1.489712      6.894922
  O      -7.965703      0.795038      7.247486
  C      -7.204948      2.921174      6.448351
  N      -6.344222      3.800285      6.938390
  C      -6.582553      5.109288      6.657823
  N      -7.594690      5.613779      5.982629
  C      -8.484077      4.717332      5.462192
  C      -9.590329      5.197399      4.719726
  C     -10.481896      4.307200      4.159882
  C     -10.298834      2.911540      4.309859
  C      -9.240381      2.413255      5.041191
  C      -8.320009      3.305440      5.646812
  H      -3.616701      4.194341      6.720099
  H      -3.931362      3.179380      5.309700
  H      -2.025185      4.476619      4.095707
  H      -2.315585      5.755000      5.326962
  H      -8.098740      3.766126      2.602252
  H      -8.452657      6.942341     -0.698878
  H      -6.864324      8.567265     -1.742747
  H      -4.514342      8.714612     -0.936319
  H      -3.721952      7.252419      0.902639
  H      -0.314413     -1.324262      3.589967
  H       1.025010     -0.172447      3.345223
  H      -0.317659      0.133409      1.505566
  H      -0.708372      1.531889      2.552930
  H      -7.380545     -0.678190      3.693100
  H      -7.676255      2.001059     -0.021857
  H      -6.066442      3.445150     -1.273831
  H      -3.691024      3.592369     -0.535584
  H      -2.889458      2.252478      1.381182
  H      -4.443896     -0.883168      5.718941
  H      -4.139922     -1.827555      7.199100
  H      -6.339430     -0.844607      7.319930
  H      -5.331555     -0.053087      8.559895
  H      -5.848401      5.815999      7.056378
  H      -9.694822      6.275530      4.594002
  H     -11.326076      4.677473      3.576174
  H     -11.001308      2.223417      3.837786
  H      -9.107938      1.339372      5.162810
  N      -2.622053      1.679881      3.952983
96
Coordinates from ORCA-job orca E -6651.213080950894
  N      -2.089575      2.877640      6.213642
  Mo     -2.022032      0.954034      5.586567
  N      -3.004520     -0.067159      7.006661
  C      -2.423663     -0.235600      8.331728
  C      -1.442563      0.884918      8.617638
  N      -0.598575      1.123387      7.422256
  C      -0.030391      2.485809      7.404684
  C      -1.164034      3.465439      7.163380
  C       0.426944      0.074726      7.246238
  C       0.871686      0.049032      5.795355
  N      -0.271078      0.303215      4.929626
  H      -0.741229      4.413140      6.781285
  H      -1.683052      3.726517      8.109622
  H       0.684461      2.530849      6.572588
  H       0.509923      2.697231      8.344392
  H       1.307330     -0.943462      5.582275
  H       1.675474      0.787535      5.600434
  H      -0.044045     -0.885629      7.495773
  H       1.272234      0.234809      7.939492
  H      -3.202128     -0.219261      9.115982
  H      -1.935780     -1.228593      8.412104
  H      -2.000527      1.807925      8.814918
  H      -0.811089      0.665406      9.496593
  C      -3.168673      3.768788      5.834116
  C      -2.734666      4.836177      4.822695
  O      -3.951026      5.277194      4.157979
  C      -3.907986      5.392993      2.822766
  O      -2.896873      5.409685      2.142299
  C      -5.299723      5.431442      2.238735
  N      -6.162588      4.567017      2.749667
  C      -7.390087      4.513453      2.168189
  N      -7.846027      5.272222      1.189928
  C      -6.972428      6.182907      0.669351
  C      -7.400956      7.026567     -0.385493
  C      -6.525001      7.935068     -0.940761
  C      -5.195327      8.041130     -0.465062
  C      -4.749133      7.237828      0.563582
  C      -5.627770      6.293502      1.152825
  C      -0.088303     -0.246335      3.584947
  C      -0.837617      0.436967      2.440620
  O      -2.217498      0.082950      2.268647
  C      -3.034493      0.438255      3.392163
  O      -2.844737     -0.494388      4.422736
  C      -4.486299      0.508157      2.899728
  N      -5.386997     -0.182426      3.580854
  C      -6.682122     -0.083365      3.179030
  N      -7.159198      0.591007      2.153147
  C      -6.244368      1.313496      1.435123
  C      -6.691495      2.070351      0.324800
  C      -5.801958      2.854222     -0.379803
  C      -4.441986      2.916452      0.002289
  C      -3.974376      2.172595      1.066241
  C      -4.858906      1.338922      1.796153
  C      -4.234293     -0.822392      6.820590
  C      -5.453644     -0.221761      7.496943
  O      -5.719032      1.093993      6.930318
  C      -7.009296      1.460729      6.877972
  O      -7.956627      0.756219      7.185846
  C      -7.179081      2.893887      6.432008
  N      -6.331760      3.772214      6.946442
  C      -6.568137      5.082269      6.669411
  N      -7.566508      5.588413      5.974950
  C      -8.440298      4.692811      5.427364
  C      -9.529790      5.175103      4.661811
  C     -10.402997      4.286368      4.071573
  C     -10.214240      2.890159      4.209184
  C      -9.171701      2.389371      4.961484
  C      -8.273737      3.279808      5.602934
  H      -3.607938      4.235928      6.733832
  H      -3.963823      3.189054      5.356921
  H      -2.054569      4.405162      4.078401
  H      -2.270896      5.719108      5.285487
  H      -8.066425      3.755304      2.569720
  H      -8.428818      6.925995     -0.736423
  H      -6.855584      8.580822     -1.756199
  H      -4.518755      8.766343     -0.919846
  H      -3.723689      7.310318      0.922961
  H      -0.363248     -1.319410      3.596544
  H       0.987122     -0.184902      3.331250
  H      -0.364329      0.124012      1.499435
  H      -0.739909      1.530876      2.541362
  H      -7.404966     -0.642524      3.783322
  H      -7.751425      2.031055      0.070122
  H      -6.152535      3.450769     -1.224062
  H      -3.759777      3.574584     -0.537578
  H      -2.932213      2.235787      1.368918
  H      -4.431377     -0.909534      5.743765
  H      -4.119072     -1.848382      7.226122
  H      -6.327212     -0.867286      7.335553
  H      -5.324209     -0.077908      8.581394
  H      -5.845363      5.789039      7.088521
  H      -9.635711      6.253940      4.543597
  H     -11.234288      4.658338      3.470685
  H     -10.899781      2.203339      3.711057
  H      -9.035729      1.315189      5.073900
  N      -2.668924      1.696920      3.985236
96
Coordinates from ORCA-job orca E -6651.213422703347
  N      -2.065541      2.883468      6.217884
  Mo     -2.008439      0.961171      5.587917
  N      -3.004842     -0.053387      7.003898
  C      -2.430183     -0.224862      8.331071
  C      -1.440369      0.887350      8.619062
  N      -0.590369      1.118582      7.426306
  C      -0.010275      2.476293      7.410199
  C      -1.135405      3.465631      7.166900
  C       0.426424      0.060466      7.253517
  C       0.877165      0.034256      5.805010
  N      -0.262583      0.293012      4.936279
  H      -0.705212      4.409774      6.784103
  H      -1.652824      3.732177      8.112407
  H       0.705861      2.515542      6.578924
  H       0.530286      2.682892      8.350832
  H       1.311046     -0.958987      5.592397
  H       1.683452      0.771026      5.614038
  H      -0.055493     -0.895907      7.497702
  H       1.269425      0.210735      7.951789
  H      -3.211354     -0.199514      9.112547
  H      -1.952235     -1.222426      8.415503
  H      -1.991403      1.814945      8.813971
  H      -0.813358      0.663318      9.500045
  C      -3.135761      3.784509      5.835650
  C      -2.701539      4.809877      4.782302
  O      -3.923127      5.257140      4.131951
  C      -3.898636      5.366049      2.796016
  O      -2.897211      5.363907      2.100990
  C      -5.298569      5.434264      2.233142
  N      -6.175761      4.596411      2.764161
  C      -7.413244      4.569931      2.202444
  N      -7.863836      5.329766      1.222579
  C      -6.975406      6.213467      0.681158
  C      -7.398127      7.057162     -0.375967
  C      -6.508866      7.940071     -0.950959
  C      -5.171110      8.019690     -0.493099
  C      -4.729878      7.214994      0.536591
  C      -5.621883      6.295974      1.145421
  C      -0.084594     -0.255211      3.591045
  C      -0.821520      0.447525      2.450026
  O      -2.204490      0.109241      2.266827
  C      -3.022618      0.457492      3.391441
  O      -2.832723     -0.480741      4.418077
  C      -4.474679      0.528990      2.898869
  N      -5.376805     -0.158180      3.581454
  C      -6.671358     -0.058882      3.178579
  N      -7.146868      0.610046      2.148285
  C      -6.230708      1.329702      1.429126
  C      -6.676161      2.082378      0.315217
  C      -5.786173      2.865692     -0.389569
  C      -4.427193      2.930813     -0.004452
  C      -3.961055      2.190304      1.062552
  C      -4.845985      1.357277      1.792851
  C      -4.233677     -0.808850      6.811812
  C      -5.456052     -0.218089      7.492423
  O      -5.733481      1.098939      6.934832
  C      -7.027432      1.452343      6.883349
  O      -7.967896      0.734136      7.180798
  C      -7.213348      2.883715      6.436945
  N      -6.367063      3.769859      6.939549
  C      -6.613876      5.076980      6.658150
  N      -7.621065      5.573790      5.969598
  C      -8.494273      4.670176      5.434456
  C      -9.592120      5.142415      4.674523
  C     -10.465265      4.245794      4.096321
  C     -10.268418      2.851450      4.241518
  C      -9.217503      2.360505      4.988575
  C      -8.318268      3.259064      5.616610
  H      -3.540103      4.289455      6.731114
  H      -3.956523      3.210091      5.397440
  H      -2.048663      4.339903      4.037548
  H      -2.206478      5.694752      5.207849
  H      -8.102109      3.831780      2.619581
  H      -8.432786      6.977733     -0.712116
  H      -6.835137      8.586111     -1.767947
  H      -4.484093      8.725422     -0.962713
  H      -3.698425      7.266764      0.882045
  H      -0.378763     -1.323274      3.597214
  H       0.992128     -0.210529      3.340223
  H      -0.346579      0.140067      1.507931
  H      -0.714110      1.539552      2.563333
  H      -7.394955     -0.614692      3.784717
  H      -7.735496      2.040199      0.058149
  H      -6.135646      3.459334     -1.236383
  H      -3.744274      3.587679     -0.545136
  H      -2.919398      2.254746      1.366609
  H      -4.430414     -0.889097      5.734520
  H      -4.115829     -1.837102      7.210749
  H      -6.325542     -0.868568      7.328697
  H      -5.326691     -0.079252      8.577582
  H      -5.892221      5.790479      7.067700
  H      -9.704348      6.220049      4.551004
  H     -11.303502      4.609809      3.500162
  H     -10.954298      2.157901      3.753196
  H      -9.074987      1.287841      5.106000
  N      -2.638345      1.709281      3.980006
96
Coordinates from ORCA-job orca E -6651.213486840949
  N      -2.056043      2.883889      6.225290
  Mo     -2.000419      0.960128      5.598995
  N      -2.999766     -0.052219      7.014088
  C      -2.427579     -0.220949      8.342705
  C      -1.436861      0.890769      8.630085
  N      -0.584736      1.119489      7.438214
  C      -0.002773      2.476491      7.422094
  C      -1.126718      3.466342      7.175307
  C       0.431220      0.059638      7.268448
  C       0.884899      0.033582      5.821261
  N      -0.256199      0.283429      4.952213
  H      -0.696183      4.410200      6.792312
  H      -1.645417      3.733872      8.119730
  H       0.715435      2.514365      6.592525
  H       0.535618      2.683011      8.363984
  H       1.325952     -0.956851      5.610631
  H       1.686244      0.775884      5.630845
  H      -0.053067     -0.896072      7.510577
  H       1.272438      0.208723      7.969070
  H      -3.210289     -0.192343      9.122598
  H      -1.951368     -1.219013      8.430493
  H      -1.987458      1.819152      8.822591
  H      -0.811196      0.667780      9.512259
  C      -3.118259      3.791369      5.833292
  C      -2.682072      4.770032      4.738908
  O      -3.910241      5.230864      4.111124
  C      -3.899778      5.362944      2.777476
  O      -2.904485      5.389046      2.073603
  C      -5.305188      5.444441      2.230092
  N      -6.178452      4.598438      2.754876
  C      -7.418914      4.577565      2.199797
  N      -7.875586      5.348174      1.231235
  C      -6.991683      6.241073      0.697440
  C      -7.421629      7.098169     -0.345879
  C      -6.538008      7.992781     -0.911322
  C      -5.198506      8.070271     -0.458211
  C      -4.749766      7.251268      0.556834
  C      -5.636142      6.320767      1.156421
  C      -0.082897     -0.269471      3.608529
  C      -0.811786      0.441679      2.466737
  O      -2.196227      0.111182      2.277796
  C      -3.015322      0.455149      3.401956
  O      -2.821225     -0.482618      4.427943
  C      -4.468689      0.521283      2.911281
  N      -5.367882     -0.164736      3.599083
  C      -6.663794     -0.069422      3.199942
  N      -7.143689      0.594003      2.168187
  C      -6.230928      1.311437      1.442882
  C      -6.681188      2.057337      0.326399
  C      -5.795029      2.838715     -0.385288
  C      -4.435340      2.909130     -0.004124
  C      -3.964545      2.175439      1.065670
  C      -4.845222      1.344007      1.802826
  C      -4.226479     -0.810788      6.821616
  C      -5.453336     -0.212953      7.487823
  O      -5.731177      1.094277      6.908319
  C      -7.026311      1.436486      6.821881
  O      -7.967039      0.724477      7.133452
  C      -7.208699      2.868755      6.376755
  N      -6.344077      3.748066      6.860355
  C      -6.581195      5.056613      6.577870
  N      -7.597576      5.561825      5.909272
  C      -8.489512      4.665665      5.392826
  C      -9.598517      5.147931      4.655759
  C     -10.490476      4.259210      4.094349
  C     -10.302872      2.863230      4.235697
  C      -9.243452      2.362835      4.964181
  C      -8.324034      3.252996      5.574545
  H      -3.493915      4.335296      6.718497
  H      -3.958951      3.219349      5.430819
  H      -2.067965      4.254478      3.992100
  H      -2.144609      5.649428      5.123031
  H      -8.104348      3.833133      2.610879
  H      -8.457546      7.020386     -0.678478
  H      -6.870164      8.649873     -1.717032
  H      -4.516086      8.785498     -0.920038
  H      -3.716889      7.301313      0.898432
  H      -0.391385     -1.333380      3.615537
  H       0.994435     -0.238151      3.358973
  H      -0.335718      0.135512      1.524873
  H      -0.699164      1.532772      2.584758
  H      -7.384185     -0.624508      3.810184
  H      -7.741037      2.010567      0.072399
  H      -6.148167      3.426589     -1.234606
  H      -3.755090      3.563897     -0.550703
  H      -2.921961      2.242726      1.365441
  H      -4.416897     -0.901637      5.744063
  H      -4.110141     -1.834433      7.232487
  H      -6.320480     -0.867880      7.330114
  H      -5.328772     -0.056178      8.571148
  H      -5.844995      5.763963      6.971592
  H      -9.703167      6.226527      4.534183
  H     -11.337098      4.630655      3.514847
  H     -11.003116      2.175648      3.759515
  H      -9.108583      1.289083      5.078991
  N      -2.621945      1.705103      3.985020
96
Coordinates from ORCA-job orca E -6651.213658693017
  N      -2.057171      2.884617      6.228525
  Mo     -1.999847      0.962223      5.599467
  N      -2.999559     -0.052209      7.013965
  C      -2.428495     -0.221979      8.342778
  C      -1.436789      0.888537      8.631614
  N      -0.585111      1.119389      7.440158
  C      -0.003647      2.476556      7.424046
  C      -1.128506      3.465618      7.180095
  C       0.430704      0.059724      7.270069
  C       0.884793      0.033547      5.823226
  N      -0.255555      0.284309      4.953446
  H      -0.699862      4.411572      6.799940
  H      -1.647553      3.729786      8.125262
  H       0.711805      2.515080      6.592062
  H       0.537278      2.682873      8.364507
  H       1.325242     -0.957167      5.612763
  H       1.686744      0.775319      5.633223
  H      -0.053998     -0.895883      7.511864
  H       1.271773      0.208619      7.970938
  H      -3.211907     -0.191127      9.122006
  H      -1.954812     -1.221195      8.431385
  H      -1.986837      1.816607      8.827085
  H      -0.810586      0.663149      9.512812
  C      -3.119020      3.794209      5.837519
  C      -2.688369      4.744212      4.716193
  O      -3.919623      5.207502      4.096282
  C      -3.909279      5.360850      2.765285
  O      -2.913254      5.390001      2.062254
  C      -5.315017      5.448201      2.218733
  N      -6.194666      4.612835      2.749923
  C      -7.436161      4.598858      2.197164
  N      -7.887737      5.364896      1.222784
  C      -6.997574      6.247246      0.682287
  C      -7.422428      7.099425     -0.367055
  C      -6.533939      7.985594     -0.937834
  C      -5.194470      8.058879     -0.484170
  C      -4.750267      7.243767      0.535946
  C      -5.641374      6.321222      1.140699
  C      -0.083762     -0.274467      3.612063
  C      -0.806197      0.437439      2.467013
  O      -2.191183      0.110653      2.276237
  C      -3.010765      0.458200      3.398983
  O      -2.820770     -0.479014      4.426589
  C      -4.462723      0.524973      2.904763
  N      -5.361261     -0.171434      3.582928
  C      -6.655668     -0.081411      3.178163
  N      -7.134958      0.589116      2.150435
  C      -6.222917      1.317869      1.435403
  C      -6.672311      2.072015      0.323880
  C      -5.787052      2.863320     -0.377861
  C      -4.428960      2.935667      0.008318
  C      -3.958867      2.194659      1.073352
  C      -4.838640      1.353653      1.800754
  C      -4.226614     -0.810279      6.821869
  C      -5.450691     -0.217103      7.498011
  O      -5.731390      1.095609      6.932941
  C      -7.027104      1.433954      6.840731
  O      -7.968378      0.709651      7.121190
  C      -7.211027      2.866969      6.397555
  N      -6.352859      3.747900      6.889625
  C      -6.592016      5.056566      6.610328
  N      -7.608118      5.561154      5.940809
  C      -8.494420      4.663878      5.416720
  C      -9.602719      5.145787      4.678372
  C     -10.487372      4.256583      4.106280
  C     -10.293506      2.860663      4.239344
  C      -9.235783      2.360520      4.970458
  C      -8.323439      3.250758      5.591044
  H      -3.470320      4.361540      6.718041
  H      -3.975187      3.224742      5.464743
  H      -2.093289      4.202674      3.972863
  H      -2.131813      5.622801      5.074712
  H      -8.127970      3.864847      2.616448
  H      -8.458804      7.025315     -0.699087
  H      -6.862185      8.639381     -1.747841
  H      -4.508175      8.768079     -0.949560
  H      -3.717341      7.290583      0.877691
  H      -0.401165     -1.335709      3.622493
  H       0.994227     -0.252535      3.364652
  H      -0.329301      0.128204      1.526604
  H      -0.690667      1.528323      2.583588
  H      -7.374722     -0.648475      3.779305
  H      -7.730949      2.023128      0.065661
  H      -6.139761      3.457070     -1.223274
  H      -3.749204      3.597125     -0.530804
  H      -2.917386      2.262734      1.376723
  H      -4.422067     -0.893937      5.744653
  H      -4.108144     -1.836293      7.226084
  H      -6.318847     -0.870397      7.339026
  H      -5.321030     -0.069326      8.582006
  H      -5.858213      5.764490      7.007525
  H      -9.711683      6.224676      4.563314
  H     -11.333250      4.627745      3.525489
  H     -10.987686      2.172729      3.754818
  H      -9.096585      1.286714      5.079067
  N      -2.621368      1.708131      3.985069
96
Coordinates from ORCA-job orca E -6651.213741636931
  N      -2.055721      2.884981      6.228050
  Mo     -2.000485      0.961298      5.603526
  N      -2.996892     -0.048088      7.024671
  C      -2.422073     -0.216466      8.352005
  C      -1.426566      0.892012      8.636062
  N      -0.579495      1.120704      7.441187
  C       0.001252      2.477977      7.417598
  C      -1.125702      3.465488      7.178667
  C       0.435401      0.060240      7.271524
  C       0.883519      0.025714      5.822984
  N      -0.258645      0.277451      4.955852
  H      -0.700624      4.413501      6.799412
  H      -1.642984      3.726387      8.125706
  H       0.710129      2.513984      6.579789
  H       0.549431      2.687630      8.353131
  H       1.318881     -0.967825      5.615358
  H       1.687961      0.763162      5.626607
  H      -0.048216     -0.893969      7.520878
  H       1.279732      0.212861      7.967744
  H      -3.203111     -0.180946      9.133456
  H      -1.951674     -1.217104      8.441598
  H      -1.973672      1.820993      8.835310
  H      -0.796833      0.664751      9.514314
  C      -3.122152      3.793450      5.843424
  C      -2.707709      4.720011      4.697004
  O      -3.946743      5.174858      4.086788
  C      -3.929175      5.376780      2.763045
  O      -2.926663      5.443005      2.071494
  C      -5.332020      5.453845      2.206512
  N      -6.205703      4.598763      2.716387
  C      -7.442219      4.577703      2.153271
  N      -7.895278      5.351976      1.186012
  C      -7.012688      6.255615      0.668700
  C      -7.440961      7.119088     -0.370046
  C      -6.561466      8.029145     -0.916633
  C      -5.227869      8.115543     -0.448286
  C      -4.780305      7.289361      0.561490
  C      -5.661797      6.341494      1.141088
  C      -0.093077     -0.289884      3.617086
  C      -0.815571      0.419139      2.470569
  O      -2.201610      0.093371      2.285097
  C      -3.018065      0.448062      3.407572
  O      -2.829941     -0.483194      4.440512
  C      -4.469812      0.518112      2.913271
  N      -5.371486     -0.169675      3.596261
  C      -6.665370     -0.077437      3.190154
  N      -7.141763      0.588751      2.158262
  C      -6.226425      1.307523      1.437804
  C      -6.671795      2.053063      0.318895
  C      -5.781967      2.830771     -0.392226
  C      -4.423021      2.898259     -0.008023
  C      -3.957110      2.166303      1.065230
  C      -4.841907      1.339269      1.802571
  C      -4.225552     -0.805182      6.838309
  C      -5.444885     -0.210784      7.522298
  O      -5.725270      1.104781      6.964821
  C      -7.020972      1.435534      6.847377
  O      -7.963383      0.696362      7.081448
  C      -7.202407      2.871111      6.410694
  N      -6.360063      3.752599      6.928371
  C      -6.599358      5.062335      6.656041
  N      -7.606894      5.568055      5.974355
  C      -8.477535      4.670890      5.424564
  C      -9.574119      5.154219      4.669819
  C     -10.438957      4.266114      4.066507
  C     -10.236394      2.870108      4.184652
  C      -9.190752      2.368225      4.931836
  C      -8.299429      3.256738      5.584388
  H      -3.449608      4.379630      6.720562
  H      -3.991362      3.222561      5.503416
  H      -2.127829      4.159053      3.956212
  H      -2.140960      5.601164      5.032721
  H      -8.127673      3.827658      2.554428
  H      -8.472996      7.034614     -0.712964
  H      -6.892448      8.692079     -1.718082
  H      -4.548652      8.844198     -0.893658
  H      -3.751728      7.346491      0.914167
  H      -0.418007     -1.348793      3.634439
  H       0.984461     -0.276358      3.367438
  H      -0.341652      0.105640      1.530117
  H      -0.698300      1.510321      2.582678
  H      -7.386535     -0.637651      3.794913
  H      -7.731013      2.007726      0.061906
  H      -6.131441      3.417210     -1.244077
  H      -3.738978      3.548158     -0.555768
  H      -2.914569      2.229844      1.366631
  H      -4.426745     -0.887222      5.761856
  H      -4.106389     -1.831698      7.240943
  H      -6.315750     -0.861314      7.366791
  H      -5.307834     -0.066117      8.605777
  H      -5.874031      5.769522      7.069902
  H      -9.689017      6.233731      4.566862
  H     -11.275544      4.638595      3.473201
  H     -10.913969      2.183326      3.675524
  H      -9.045075      1.294091      5.028519
  N      -2.621765      1.698495      3.984905
96
Coordinates from ORCA-job orca E -6651.213814034484
  N      -2.054430      2.886011      6.230882
  Mo     -1.998188      0.961960      5.607714
  N      -2.992924     -0.049647      7.028301
  C      -2.417366     -0.221119      8.355186
  C      -1.422611      0.887569      8.643162
  N      -0.576736      1.120922      7.448820
  C       0.000437      2.479849      7.424695
  C      -1.128624      3.464695      7.186749
  C       0.441048      0.063573      7.280010
  C       0.887476      0.026280      5.830830
  N      -0.254336      0.277377      4.963316
  H      -0.706541      4.415965      6.812544
  H      -1.649308      3.719177      8.133612
  H       0.707960      2.516792      6.585648
  H       0.550273      2.691172      8.358906
  H       1.321225     -0.968283      5.624777
  H       1.692878      0.762239      5.632842
  H      -0.038510     -0.891538      7.533513
  H       1.286268      0.221421      7.973957
  H      -3.198521     -0.188342      9.136546
  H      -1.946417     -1.221648      8.441499
  H      -1.969994      1.815044      8.848419
  H      -0.791801      0.656362      9.519618
  C      -3.120716      3.794546      5.841724
  C      -2.718513      4.674478      4.655658
  O      -3.965396      5.129400      4.061194
  C      -3.948856      5.361311      2.742962
  O      -2.945170      5.437368      2.053472
  C      -5.351725      5.445946      2.187860
  N      -6.231517      4.601700      2.704775
  C      -7.469186      4.587573      2.144605
  N      -7.917634      5.357835      1.172020
  C      -7.029543      6.252598      0.649003
  C      -7.455060      7.115684     -0.391210
  C      -6.572260      8.020555     -0.940606
  C      -5.237817      8.101341     -0.474056
  C      -4.792441      7.274728      0.536236
  C      -5.677327      6.331924      1.119234
  C      -0.088274     -0.297610      3.626919
  C      -0.806323      0.405903      2.474234
  O      -2.192001      0.079191      2.290439
  C      -3.010427      0.442574      3.408367
  O      -2.831703     -0.483152      4.446581
  C      -4.458679      0.516701      2.905851
  N      -5.363917     -0.183911      3.571202
  C      -6.654349     -0.091412      3.153522
  N      -7.123353      0.589393      2.127458
  C      -6.204091      1.322466      1.426567
  C      -6.640225      2.082120      0.313288
  C      -5.745954      2.872972     -0.377355
  C      -4.391433      2.940133      0.021973
  C      -3.933923      2.193764      1.088817
  C      -4.823422      1.353254      1.804953
  C      -4.223366     -0.804892      6.843453
  C      -5.439290     -0.206375      7.530365
  O      -5.721859      1.107077      6.970442
  C      -7.018355      1.423936      6.822767
  O      -7.957124      0.673953      7.035450
  C      -7.203392      2.864100      6.402535
  N      -6.356727      3.739628      6.923208
  C      -6.595872      5.052338      6.668030
  N      -7.612065      5.566942      6.006064
  C      -8.488610      4.677032      5.454212
  C      -9.594789      5.170840      4.720545
  C     -10.465153      4.291486      4.112457
  C     -10.257975      2.894245      4.203541
  C      -9.202921      2.381744      4.930117
  C      -8.306761      3.260498      5.589386
  H      -3.424115      4.412055      6.705562
  H      -4.003221      3.221290      5.540940
  H      -2.173304      4.071325      3.921686
  H      -2.122999      5.552204      4.947663
  H      -8.159952      3.846226      2.552718
  H      -8.488130      7.035724     -0.731913
  H      -6.901243      8.683801     -1.742557
  H      -4.555944      8.826426     -0.921095
  H      -3.763401      7.328177      0.887530
  H      -0.418440     -1.354655      3.649668
  H       0.989914     -0.290586      3.380101
  H      -0.331928      0.086675      1.535955
  H      -0.688276      1.497406      2.579905
  H      -7.378578     -0.665243      3.742047
  H      -7.696203      2.036817      0.044076
  H      -6.088726      3.469883     -1.224545
  H      -3.703914      3.599363     -0.509938
  H      -2.894220      2.255058      1.401116
  H      -4.426398     -0.887629      5.767244
  H      -4.105719     -1.831026      7.247315
  H      -6.311729     -0.856605      7.383216
  H      -5.294296     -0.056356      8.612023
  H      -5.862259      5.753082      7.078216
  H      -9.712771      6.251665      4.637211
  H     -11.309314      4.672369      3.535510
  H     -10.939157      2.214870      3.689393
  H      -9.054542      1.306508      5.006594
  N      -2.616333      1.697294      3.988099
96
Coordinates from ORCA-job orca E -6651.213867557337
  N      -2.047781      2.885392      6.229881
  Mo     -1.993853      0.960563      5.607892
  N      -2.989697     -0.044678      7.032360
  C      -2.413638     -0.212192      8.359600
  C      -1.415231      0.894413      8.642903
  N      -0.569772      1.121058      7.446943
  C       0.010400      2.478384      7.416892
  C      -1.117488      3.464826      7.180708
  C       0.445671      0.061211      7.281488
  C       0.890221      0.017963      5.831965
  N      -0.251770      0.269796      4.964447
  H      -0.695061      4.414449      6.802615
  H      -1.634328      3.722258      8.128869
  H       0.715000      2.511294      6.575208
  H       0.564259      2.691355      8.348363
  H       1.320422     -0.978684      5.628690
  H       1.697800      0.750528      5.630549
  H      -0.035237     -0.892061      7.539344
  H       1.291886      0.220203      7.973946
  H      -3.194101     -0.174323      9.141396
  H      -1.945500     -1.213746      8.449559
  H      -1.959240      1.824312      8.846039
  H      -0.784360      0.663851      9.519470
  C      -3.120460      3.791787      5.853162
  C      -2.734727      4.675352      4.663628
  O      -3.987197      5.111510      4.067328
  C      -3.963609      5.364378      2.753022
  O      -2.955032      5.470506      2.074716
  C      -5.362747      5.450787      2.189203
  N      -6.243365      4.596427      2.687597
  C      -7.476822      4.585778      2.118418
  N      -7.920887      5.368785      1.153760
  C      -7.031766      6.273340      0.649353
  C      -7.451994      7.148371     -0.383091
  C      -6.567425      8.061879     -0.915404
  C      -5.236284      8.139709     -0.438814
  C      -4.796236      7.301699      0.564462
  C      -5.683147      6.349949      1.130030
  C      -0.087435     -0.311530      3.630434
  C      -0.804625      0.388541      2.475370
  O      -2.191139      0.064530      2.294329
  C      -3.007885      0.436693      3.411005
  O      -2.832535     -0.486025      4.452533
  C      -4.456009      0.510280      2.907986
  N      -5.360449     -0.188888      3.575906
  C      -6.650301     -0.102588      3.155401
  N      -7.118667      0.567083      2.122157
  C      -6.200672      1.299181      1.418928
  C      -6.637994      2.049305      0.299961
  C      -5.746684      2.842556     -0.391653
  C      -4.394063      2.921356      0.012540
  C      -3.935086      2.183378      1.084666
  C      -4.821399      1.340244      1.801821
  C      -4.222151     -0.798090      6.851757
  C      -5.436031     -0.193904      7.537058
  O      -5.718611      1.115559      6.967944
  C      -7.015497      1.430631      6.817264
  O      -7.953791      0.682402      7.037760
  C      -7.201757      2.867793      6.387638
  N      -6.347132      3.745644      6.891095
  C      -6.584382      5.056341      6.624553
  N      -7.603086      5.567439      5.963477
  C      -8.487229      4.674921      5.428384
  C      -9.596776      5.164840      4.697053
  C     -10.478091      4.282299      4.109843
  C     -10.278716      2.885252      4.219542
  C      -9.219353      2.376805      4.942703
  C      -8.311579      3.259382      5.580847
  H      -3.413446      4.408731      6.721117
  H      -4.006491      3.217116      5.565400
  H      -2.180774      4.080426      3.929626
  H      -2.153326      5.562829      4.954633
  H      -8.168244      3.836934      2.511435
  H      -8.482427      7.070013     -0.732043
  H      -6.892341      8.734072     -1.711535
  H      -4.552758      8.871435     -0.872317
  H      -3.769687      7.352526      0.923360
  H      -0.419645     -1.367856      3.658058
  H       0.990548     -0.307794      3.382937
  H      -0.331540      0.064010      1.538222
  H      -0.683991      1.480218      2.576151
  H      -7.374427     -0.673319      3.746768
  H      -7.692967      1.995470      0.027911
  H      -6.090452      3.432770     -1.243140
  H      -3.709641      3.583581     -0.519594
  H      -2.897490      2.254781      1.401271
  H      -4.426230     -0.885097      5.776264
  H      -4.106250     -1.822938      7.259545
  H      -6.309301     -0.844349      7.396499
  H      -5.287875     -0.035757      8.617115
  H      -5.847818      5.759134      7.025691
  H      -9.709522      6.245083      4.599991
  H     -11.325106      4.660078      3.535047
  H     -10.969150      2.202738      3.722173
  H      -9.076730      1.301964      5.033202
  N      -2.610132      1.689214      3.984963
96
Coordinates from ORCA-job orca E -6651.213903723899
  N      -2.031137      2.886258      6.232212
  Mo     -1.989375      0.960479      5.612376
  N      -2.986271     -0.036780      7.041098
  C      -2.406281     -0.205561      8.366353
  C      -1.401962      0.896513      8.644840
  N      -0.558114      1.116086      7.446175
  C       0.029128      2.470616      7.412647
  C      -1.093932      3.462952      7.177871
  C       0.451508      0.050714      7.279503
  C       0.890896      0.003481      5.828593
  N      -0.254217      0.256031      4.965239
  H      -0.667541      4.409107      6.795369
  H      -1.605317      3.725872      8.127433
  H       0.732314      2.498974      6.569610
  H       0.585889      2.681888      8.342803
  H       1.318199     -0.994449      5.625659
  H       1.699091      0.734063      5.622727
  H      -0.033279     -0.899804      7.540223
  H       1.300673      0.206516      7.969088
  H      -3.183765     -0.164548      9.150969
  H      -1.941484     -1.208826      8.454954
  H      -1.940645      1.829732      8.846965
  H      -0.770353      0.664596      9.520521
  C      -3.101351      3.795762      5.856260
  C      -2.723137      4.663678      4.653107
  O      -3.980440      5.097619      4.065408
  C      -3.960563      5.369645      2.754879
  O      -2.953653      5.494968      2.077273
  C      -5.361037      5.454066      2.194361
  N      -6.235293      4.588695      2.684867
  C      -7.468619      4.573586      2.115750
  N      -7.918586      5.362446      1.158560
  C      -7.036377      6.278448      0.662495
  C      -7.463230      7.159357     -0.362201
  C      -6.585297      8.083515     -0.887144
  C      -5.254475      8.166606     -0.410416
  C      -4.808129      7.323233      0.585578
  C      -5.688209      6.360722      1.143637
  C      -0.098358     -0.328370      3.631738
  C      -0.815685      0.375370      2.478869
  O      -2.204936      0.060238      2.301826
  C      -3.015758      0.437521      3.421388
  O      -2.840493     -0.484609      4.463767
  C      -4.465450      0.518583      2.923056
  N      -5.373900     -0.168187      3.598092
  C      -6.663810     -0.074206      3.178948
  N      -7.128123      0.588438      2.139426
  C      -6.205849      1.308452      1.429422
  C      -6.638888      2.051853      0.304271
  C      -5.743107      2.835112     -0.392957
  C      -4.390208      2.910099      0.011501
  C      -3.935400      2.177399      1.089005
  C      -4.826412      1.344054      1.811828
  C      -4.222345     -0.785730      6.865661
  C      -5.433441     -0.174431      7.549440
  O      -5.716487      1.131418      6.972013
  C      -7.014057      1.435854      6.801741
  O      -7.949016      0.681118      7.013964
  C      -7.207908      2.871233      6.369733
  N      -6.363333      3.756268      6.877824
  C      -6.611160      5.064880      6.610531
  N      -7.628186      5.567082      5.939871
  C      -8.500452      4.667041      5.398268
  C      -9.608030      5.147436      4.657549
  C     -10.479709      4.257430      4.067415
  C     -10.272050      2.862021      4.183076
  C      -9.214133      2.362682      4.914606
  C      -8.315999      3.253140      5.555759
  H      -3.380617      4.424388      6.720569
  H      -3.994625      3.224114      5.585339
  H      -2.180174      4.058387      3.919589
  H      -2.134412      5.551855      4.926602
  H      -8.154848      3.816819      2.502610
  H      -8.493225      7.076584     -0.711504
  H      -6.915242      8.760099     -1.677490
  H      -4.576076      8.906408     -0.838266
  H      -3.781693      7.377810      0.944285
  H      -0.436535     -1.382776      3.661882
  H       0.978641     -0.331086      3.380244
  H      -0.347468      0.047369      1.540492
  H      -0.687638      1.466448      2.578572
  H      -7.392261     -0.631804      3.777082
  H      -7.694018      2.000984      0.031959
  H      -6.083352      3.420604     -1.249145
  H      -3.702577      3.566048     -0.524326
  H      -2.897740      2.246355      1.406006
  H      -4.428119     -0.877208      5.791051
  H      -4.109175     -1.809300      7.277479
  H      -6.307738     -0.824638      7.415107
  H      -5.282148     -0.008756      8.627954
  H      -5.886992      5.774688      7.021542
  H      -9.727211      6.226651      4.556514
  H     -11.325013      4.627942      3.485356
  H     -10.955052      2.173449      3.683757
  H      -9.064785      1.289194      5.009024
  N      -2.602285      1.687800      3.987987
96
Coordinates from ORCA-job orca E -6651.213926735610
  N      -2.027822      2.883445      6.229787
  Mo     -1.988255      0.956726      5.612591
  N      -2.985952     -0.036657      7.043225
  C      -2.404777     -0.205731      8.367987
  C      -1.399584      0.895705      8.645658
  N      -0.555613      1.112891      7.446788
  C       0.032356      2.467190      7.410588
  C      -1.089879      3.460250      7.174499
  C       0.453321      0.046797      7.282150
  C       0.891196     -0.005070      5.830856
  N      -0.253453      0.248906      4.967332
  H      -0.662654      4.405470      6.790522
  H      -1.600705      3.724770      8.123935
  H       0.735557      2.493428      6.567471
  H       0.589643      2.679786      8.340151
  H       1.315198     -1.004824      5.629839
  H       1.701365      0.722612      5.622661
  H      -0.031092     -0.902809      7.546776
  H       1.303486      0.204635      7.970035
  H      -3.181584     -0.164951      9.153243
  H      -1.940021     -1.209071      8.455784
  H      -1.937074      1.829734      8.847176
  H      -0.768306      0.663652      9.521571
  C      -3.101795      3.789893      5.856389
  C      -2.732238      4.656045      4.649479
  O      -3.994370      5.079842      4.064111
  C      -3.973229      5.369535      2.757337
  O      -2.965099      5.509990      2.084306
  C      -5.372798      5.448333      2.193629
  N      -6.242686      4.574958      2.677468
  C      -7.474909      4.555615      2.106293
  N      -7.927865      5.346595      1.152392
  C      -7.050721      6.271149      0.663536
  C      -7.482074      7.155796     -0.356001
  C      -6.609843      8.089450     -0.873311
  C      -5.280525      8.178620     -0.393668
  C      -4.829852      7.332016      0.597588
  C      -5.703945      6.359572      1.147837
  C      -0.096697     -0.337537      3.634622
  C      -0.814747      0.362371      2.479993
  O      -2.204012      0.046800      2.305112
  C      -3.014915      0.429091      3.423197
  O      -2.844104     -0.490069      4.468618
  C      -4.462833      0.514779      2.921101
  N      -5.376339     -0.170961      3.590203
  C      -6.663707     -0.073163      3.163435
  N      -7.120167      0.592423      2.122122
  C      -6.192163      1.312222      1.419140
  C      -6.615890      2.058375      0.292079
  C      -5.713734      2.841423     -0.397137
  C      -4.363579      2.913319      0.017021
  C      -3.917636      2.177270      1.095842
  C      -4.815392      1.344198      1.810487
  C      -4.225861     -0.780406      6.871853
  C      -5.431946     -0.161732      7.557860
  O      -5.714050      1.142382      6.975929
  C      -7.011640      1.446315      6.801791
  O      -7.946824      0.691699      7.013336
  C      -7.204469      2.879947      6.363973
  N      -6.355188      3.765008      6.864149
  C      -6.600250      5.073003      6.591845
  N      -7.617963      5.574957      5.922105
  C      -8.495451      4.675040      5.388963
  C      -9.604174      5.155543      4.650011
  C     -10.481563      4.265729      4.068267
  C     -10.278547      2.870207      4.190511
  C      -9.219331      2.370760      4.920064
  C      -8.315051      3.261221      5.552815
  H      -3.379816      4.419274      6.720472
  H      -3.994761      3.214520      5.591294
  H      -2.189044      4.050952      3.915852
  H      -2.147793      5.548874      4.917075
  H      -8.156551      3.791446      2.486595
  H      -8.510921      7.068158     -0.707473
  H      -6.943178      8.768971     -1.659698
  H      -4.606575      8.925903     -0.815487
  H      -3.804561      7.391617      0.958479
  H      -0.432441     -1.392636      3.666780
  H       0.980419     -0.338686      3.383300
  H      -0.347191      0.030957      1.542454
  H      -0.686067      1.453689      2.575622
  H      -7.397270     -0.629591      3.756553
  H      -7.668956      2.009934      0.011807
  H      -6.046757      3.429116     -1.254627
  H      -3.671087      3.569054     -0.512795
  H      -2.881907      2.243378      1.420263
  H      -4.434460     -0.873920      5.797866
  H      -4.116148     -1.803496      7.285721
  H      -6.308873     -0.809805      7.431201
  H      -5.273990      0.009167      8.634571
  H      -5.871416      5.782461      6.995240
  H      -9.719758      6.234625      4.543591
  H     -11.327831      4.636336      3.487682
  H     -10.966404      2.181581      3.697991
  H      -9.073598      1.297292      5.019463
  N      -2.597677      1.680196      3.986442
96
Coordinates from ORCA-job orca E -6651.213935597943
  N      -2.014679      2.883705      6.232723
  Mo     -1.982612      0.957758      5.613199
  N      -2.984200     -0.028742      7.045947
  C      -2.401792     -0.198830      8.370219
  C      -1.391280      0.898218      8.645772
  N      -0.546529      1.108436      7.446330
  C       0.047854      2.459858      7.405892
  C      -1.070190      3.458243      7.171721
  C       0.457008      0.037377      7.283849
  C       0.891831     -0.021638      5.831964
  N      -0.252132      0.237692      4.968680
  H      -0.639834      4.400429      6.783560
  H      -1.575687      3.727507      8.122717
  H       0.748770      2.480891      6.560730
  H       0.609060      2.671548      8.333295
  H       1.308534     -1.024866      5.633087
  H       1.706488      0.699908      5.620203
  H      -0.031047     -0.909082      7.552987
  H       1.309184      0.193820      7.969579
  H      -3.177284     -0.154727      9.156535
  H      -1.940892     -1.203968      8.458122
  H      -1.923724      1.835432      8.845734
  H      -0.761079      0.664388      9.522037
  C      -3.095337      3.787667      5.871498
  C      -2.749350      4.638949      4.647377
  O      -4.021163      5.039221      4.065648
  C      -3.998102      5.362350      2.766927
  O      -2.987456      5.530228      2.103730
  C      -5.395811      5.436593      2.197364
  N      -6.264699      4.558654      2.674533
  C      -7.495259      4.538027      2.100194
  N      -7.947577      5.330423      1.147310
  C      -7.072195      6.259990      0.665319
  C      -7.504101      7.146746     -0.352123
  C      -6.634666      8.086772     -0.862271
  C      -5.307824      8.180337     -0.376897
  C      -4.856582      7.331921      0.612524
  C      -5.727460      6.352209      1.155093
  C      -0.098610     -0.356567      3.638854
  C      -0.812412      0.340204      2.480074
  O      -2.203681      0.033353      2.308518
  C      -3.011202      0.429863      3.424888
  O      -2.851268     -0.486532      4.474442
  C      -4.456740      0.526593      2.918866
  N      -5.377849     -0.151794      3.584728
  C      -6.661932     -0.048646      3.149026
  N      -7.107320      0.614190      2.101054
  C      -6.171084      1.328087      1.402634
  C      -6.582876      2.072485      0.269818
  C      -5.672719      2.852144     -0.412621
  C      -4.326080      2.921717      0.013437
  C      -3.891312      2.186051      1.096999
  C      -4.797611      1.356568      1.805086
  C      -4.227273     -0.768325      6.878143
  C      -5.428623     -0.144840      7.568137
  O      -5.714949      1.156481      6.981959
  C      -7.013184      1.452501      6.796178
  O      -7.945425      0.692017      6.999622
  C      -7.209990      2.885882      6.359345
  N      -6.359117      3.771346      6.856238
  C      -6.603358      5.078936      6.582575
  N      -7.621067      5.580724      5.912790
  C      -8.500746      4.680850      5.383434
  C      -9.608557      5.162042      4.643534
  C     -10.488442      4.273028      4.064659
  C     -10.288740      2.877412      4.190850
  C      -9.229952      2.377147      4.920435
  C      -8.322553      3.266840      5.550269
  H      -3.353706      4.427727      6.733779
  H      -3.995857      3.211395      5.634336
  H      -2.206916      4.028427      3.917484
  H      -2.172346      5.542544      4.894551
  H      -8.175508      3.769932      2.475273
  H      -8.531297      7.055593     -0.707467
  H      -6.968315      8.768083     -1.646979
  H      -4.635937      8.932859     -0.792680
  H      -3.833189      7.395206      0.977727
  H      -0.439091     -1.409942      3.677023
  H       0.978520     -0.364489      3.387513
  H      -0.347661     -0.001151      1.544642
  H      -0.675644      1.431126      2.567922
  H      -7.402686     -0.598388      3.739785
  H      -7.633478      2.026519     -0.019755
  H      -5.996569      3.439088     -1.274113
  H      -3.627457      3.574597     -0.511841
  H      -2.858264      2.250017      1.430466
  H      -4.439179     -0.862451      5.804710
  H      -4.119672     -1.791589      7.292073
  H      -6.306688     -0.793165      7.451533
  H      -5.261853      0.032839      8.642333
  H      -5.872938      5.788375      6.983294
  H      -9.721295      6.241115      4.534132
  H     -11.334062      4.644191      3.483508
  H     -10.979110      2.189146      3.701328
  H      -9.086817      1.303672      5.022491
  N      -2.585934      1.679386      3.985398
96
Coordinates from ORCA-job orca E -6651.213946795011
  N      -2.018200      2.881860      6.233492
  Mo     -1.984154      0.956302      5.612818
  N      -2.984662     -0.032072      7.044554
  C      -2.400901     -0.203555      8.368133
  C      -1.392928      0.895528      8.644755
  N      -0.547878      1.107941      7.445799
  C       0.044450      2.460328      7.407661
  C      -1.074684      3.457600      7.172567
  C       0.457320      0.038554      7.282152
  C       0.891876     -0.018519      5.830078
  N      -0.252824      0.239448      4.967498
  H      -0.644518      4.399680      6.783934
  H      -1.580595      3.727198      8.123275
  H       0.747417      2.483362      6.564285
  H       0.603189      2.671719      8.336620
  H       1.310535     -1.020735      5.630124
  H       1.704958      0.704934      5.618678
  H      -0.029128     -0.908943      7.550492
  H       1.309429      0.195619      7.967804
  H      -3.175881     -0.163362      9.155127
  H      -1.937099     -1.207564      8.453530
  H      -1.927615      1.831677      8.843837
  H      -0.762933      0.663158      9.521561
  C      -3.099538      3.783564      5.869774
  C      -2.747641      4.645900      4.655409
  O      -4.017516      5.045984      4.068837
  C      -3.991915      5.366754      2.769487
  O      -2.980583      5.535692      2.107626
  C      -5.388725      5.437355      2.197495
  N      -6.255472      4.556682      2.673472
  C      -7.485296      4.532347      2.097559
  N      -7.939053      5.324133      1.144928
  C      -7.065836      6.256312      0.664053
  C      -7.499276      7.142443     -0.353278
  C      -6.631992      8.085210     -0.862003
  C      -5.305839      8.182140     -0.375459
  C      -4.853044      7.334334      0.613760
  C      -5.721733      6.352051      1.154962
  C      -0.097615     -0.351069      3.636247
  C      -0.814654      0.344900      2.478812
  O      -2.205387      0.035450      2.307688
  C      -3.013380      0.428839      3.424867
  O      -2.850637     -0.488637      4.472765
  C      -4.459901      0.521307      2.920630
  N      -5.377332     -0.162797      3.585615
  C      -6.662432     -0.063523      3.151966
  N      -7.111700      0.599882      2.106042
  C      -6.179247      1.319371      1.408236
  C      -6.595614      2.065350      0.278114
  C      -5.689995      2.852259     -0.401967
  C      -4.343514      2.927399      0.023509
  C      -3.904054      2.189837      1.103864
  C      -4.805600      1.353234      1.809653
  C      -4.228978     -0.769429      6.876971
  C      -5.428750     -0.144093      7.567894
  O      -5.713777      1.157412      6.981233
  C      -7.011748      1.456672      6.799267
  O      -7.945389      0.698553      7.005239
  C      -7.206039      2.889028      6.357996
  N      -6.354782      3.774649      6.854049
  C      -6.596773      5.081863      6.576322
  N      -7.612972      5.583263      5.904115
  C      -8.493157      4.683202      5.375883
  C      -9.599422      5.164015      4.633490
  C     -10.479750      4.274714      4.055726
  C     -10.282164      2.879184      4.185887
  C      -9.225039      2.379350      4.918149
  C      -8.317131      3.269408      5.546683
  H      -3.370105      4.414954      6.734763
  H      -3.994187      3.204316      5.618002
  H      -2.197895      4.043721      3.923896
  H      -2.175645      5.550024      4.911850
  H      -8.163870      3.762505      2.472352
  H      -8.525910      7.048774     -0.709589
  H      -6.966856      8.766151     -1.646514
  H      -4.635710      8.936753     -0.790286
  H      -3.830132      7.400350      0.979938
  H      -0.432326     -1.406361      3.672273
  H       0.979425     -0.352987      3.384070
  H      -0.349806      0.005087      1.542852
  H      -0.679680      1.436019      2.567228
  H      -7.400228     -0.617828      3.742190
  H      -7.646145      2.015395     -0.010952
  H      -6.017412      3.440628     -1.261129
  H      -3.648694      3.585705     -0.500023
  H      -2.871179      2.257936      1.436765
  H      -4.441456     -0.862569      5.803563
  H      -4.122992     -1.793132      7.290212
  H      -6.307762     -0.791394      7.452560
  H      -5.260528      0.034083      8.641772
  H      -5.866502      5.791507      6.976891
  H      -9.710468      6.242944      4.521048
  H     -11.324054      4.645512      3.472451
  H     -10.972957      2.190634      3.697364
  H      -9.083515      1.305900      5.023452
  N      -2.587628      1.678593      3.986216
96
Coordinates from ORCA-job orca E -6651.213949511293
  N      -2.016701      2.880690      6.234608
  Mo     -1.983191      0.955651      5.612924
  N      -2.985993     -0.032126      7.043628
  C      -2.403319     -0.203788      8.367628
  C      -1.395058      0.894849      8.644705
  N      -0.548477      1.106461      7.446626
  C       0.045166      2.458314      7.409540
  C      -1.073017      3.456555      7.173357
  C       0.455771      0.035997      7.283639
  C       0.891816     -0.020778      5.832104
  N      -0.252286      0.237174      4.968732
  H      -0.641817      4.397933      6.784125
  H      -1.578866      3.727512      8.123693
  H       0.749253      2.481050      6.567102
  H       0.602694      2.668905      8.339406
  H       1.311072     -1.022755      5.632290
  H       1.704811      0.703064      5.621606
  H      -0.032200     -0.911093      7.550688
  H       1.307196      0.191625      7.970455
  H      -3.178793     -0.162815      9.154120
  H      -1.940295     -1.208105      8.453695
  H      -1.929772      1.831334      8.842133
  H      -0.766219      0.663025      9.522466
  C      -3.097201      3.782670      5.869563
  C      -2.744240      4.643766      4.654713
  O      -4.014471      5.045335      4.070136
  C      -3.992165      5.363898      2.770303
  O      -2.982736      5.533619      2.105758
  C      -5.390658      5.434561      2.202292
  N      -6.255689      4.552859      2.679657
  C      -7.486463      4.527141      2.105807
  N      -7.942626      5.318375      1.153826
  C      -7.071101      6.251392      0.671369
  C      -7.506818      7.136600     -0.345813
  C      -6.641171      8.080032     -0.856203
  C      -5.314406      8.178478     -0.371614
  C      -4.859317      7.331379      0.617186
  C      -5.726340      6.348639      1.160165
  C      -0.096649     -0.352604      3.637422
  C      -0.811446      0.345582      2.479961
  O      -2.202462      0.038592      2.306720
  C      -3.010750      0.430898      3.423957
  O      -2.849391     -0.487951      4.471051
  C      -4.456948      0.527275      2.919129
  N      -5.377100     -0.151358      3.585919
  C      -6.661934     -0.047609      3.152638
  N      -7.108989      0.615396      2.105572
  C      -6.173703      1.328720      1.405413
  C      -6.587523      2.073654      0.273712
  C      -5.678614      2.853886     -0.409697
  C      -4.331222      2.923072      0.013898
  C      -3.894391      2.186501      1.096027
  C      -4.799518      1.356971      1.805524
  C      -4.230758     -0.768361      6.875059
  C      -5.430632     -0.142425      7.565310
  O      -5.714789      1.159186      6.978532
  C      -7.012514      1.460286      6.799477
  O      -7.946951      0.704025      7.008769
  C      -7.205490      2.891602      6.353955
  N      -6.351678      3.777770      6.844651
  C      -6.592849      5.084394      6.563207
  N      -7.610619      5.584899      5.892646
  C      -8.493578      4.684140      5.370177
  C      -9.602408      5.163812      4.630897
  C     -10.486015      4.273587      4.059490
  C     -10.289393      2.878276      4.193440
  C      -9.229987      2.379706      4.923253
  C      -8.318635      3.270775      5.545131
  H      -3.367872      4.414759      6.734058
  H      -3.991980      3.204097      5.617043
  H      -2.196165      4.040358      3.923069
  H      -2.170013      5.546895      4.909706
  H      -8.163596      3.756720      2.481980
  H      -8.533860      7.041764     -0.700660
  H      -6.977801      8.760254     -1.640587
  H      -4.645644      8.933633     -0.787679
  H      -3.835872      7.398458      0.981771
  H      -0.432842     -1.407474      3.672289
  H       0.980596     -0.355716      3.386144
  H      -0.345992      0.005948      1.544251
  H      -0.674857      1.436437      2.569705
  H      -7.401763     -0.596729      3.744928
  H      -7.638654      2.028291     -0.014043
  H      -6.003982      3.441538     -1.270146
  H      -3.633560      3.576222     -0.512323
  H      -2.860714      2.249968      1.427437
  H      -4.442673     -0.860610      5.801541
  H      -4.126021     -1.792335      7.288016
  H      -6.309909     -0.789310      7.449364
  H      -5.263227      0.035714      8.639343
  H      -5.860447      5.794480      6.958982
  H      -9.712783      6.242519      4.515639
  H     -11.332291      4.643363      3.478421
  H     -10.982762      2.188841      3.709818
  H      -9.089245      1.306433      5.031817
  N      -2.584944      1.679232      3.986007
96
Coordinates from ORCA-job orca E -6651.213951888895
  N      -2.013558      2.880960      6.233899
  Mo     -1.981510      0.956031      5.612065
  N      -2.985824     -0.029176      7.043731
  C      -2.403131     -0.200045      8.367827
  C      -1.393360      0.897550      8.643508
  N      -0.546301      1.106608      7.445272
  C       0.049209      2.457509      7.406409
  C      -1.067960      3.456972      7.170434
  C       0.456292      0.034483      7.283404
  C       0.891960     -0.024733      5.831884
  N      -0.251744      0.234526      4.968290
  H      -0.636043      4.397330      6.779430
  H      -1.572133      3.729847      8.121112
  H       0.752450      2.478437      6.563219
  H       0.607897      2.668295      8.335536
  H       1.309335     -1.027687      5.633062
  H       1.706252      0.697368      5.620400
  H      -0.033062     -0.911545      7.551696
  H       1.308084      0.189628      7.969875
  H      -3.178345     -0.157016      9.154486
  H      -1.941558     -1.204929      8.455067
  H      -1.926981      1.834932      8.839536
  H      -0.764937      0.666133      9.521669
  C      -3.095475      3.782636      5.872230
  C      -2.745934      4.644889      4.657056
  O      -4.017029      5.041606      4.071273
  C      -3.993943      5.363341      2.772325
  O      -2.983819      5.535504      2.109457
  C      -5.392106      5.433638      2.203081
  N      -6.258276      4.553090      2.680637
  C      -7.489116      4.528613      2.106921
  N      -7.944175      5.319522      1.154125
  C      -7.071448      6.251130      0.671156
  C      -7.505984      7.135845     -0.346979
  C      -6.639395      8.078230     -0.857746
  C      -5.312848      8.176106     -0.372454
  C      -4.858861      7.329378      0.617189
  C      -5.726764      6.347507      1.160395
  C      -0.096898     -0.356711      3.637629
  C      -0.810711      0.341380      2.479563
  O      -2.202133      0.036295      2.306519
  C      -3.009848      0.430746      3.423417
  O      -2.850002     -0.487351      4.471389
  C      -4.455987      0.528672      2.918491
  N      -5.376469     -0.149357      3.585454
  C      -6.661260     -0.045316      3.152317
  N      -7.108166      0.617656      2.105199
  C      -6.172745      1.330902      1.405215
  C      -6.586691      2.076557      0.274066
  C      -5.677916      2.857382     -0.408860
  C      -4.330462      2.926294      0.014628
  C      -3.893445      2.188857      1.096124
  C      -4.798450      1.358745      1.805110
  C      -4.230357     -0.765825      6.875332
  C      -5.430440     -0.140633      7.565995
  O      -5.716557      1.160328      6.978703
  C      -7.014510      1.459157      6.798154
  O      -7.947940      0.701589      7.007281
  C      -7.209249      2.891085      6.355013
  N      -6.357641      3.777878      6.848363
  C      -6.600285      5.084547      6.568571
  N      -7.618100      5.584586      5.897678
  C      -8.498853      4.683223      5.372493
  C      -9.607277      5.162318      4.632239
  C     -10.488231      4.271611      4.057449
  C     -10.289215      2.876418      4.188973
  C      -9.230142      2.378382      4.919638
  C      -8.321642      3.269843      5.545041
  H      -3.363681      4.414130      6.737914
  H      -3.991027      3.204191      5.622234
  H      -2.194775      4.043652      3.925966
  H      -2.175502      5.550340      4.912283
  H      -8.167108      3.759124      2.483520
  H      -8.532960      7.041513     -0.702160
  H      -6.975123      8.758083     -1.642840
  H      -4.643339      8.930557     -0.788616
  H      -3.835560      7.395936      0.982214
  H      -0.434403     -1.411144      3.673512
  H       0.980338     -0.361389      3.386294
  H      -0.345650      0.000121      1.544250
  H      -0.672481      1.432141      2.568269
  H      -7.401055     -0.594405      3.744644
  H      -7.637917      2.031526     -0.013498
  H      -6.003422      3.445705     -1.268808
  H      -3.632887      3.579832     -0.511245
  H      -2.859739      2.252100      1.427500
  H      -4.442456     -0.857800      5.801841
  H      -4.125280     -1.789912      7.287943
  H      -6.309137     -0.788503      7.451128
  H      -5.262526      0.038372      8.639811
  H      -5.869061      5.795041      6.965821
  H      -9.719354      6.241059      4.518918
  H     -11.334192      4.640954      3.475643
  H     -10.980366      2.186629      3.702673
  H      -9.087504      1.305174      5.026337
  N      -2.581503      1.679073      3.984336
96
Coordinates from ORCA-job orca E -6651.213952974146
  N      -2.013028      2.880955      6.235062
  Mo     -1.980963      0.956084      5.613040
  N      -2.984897     -0.028512      7.045317
  C      -2.401091     -0.199073      8.369007
  C      -1.391575      0.898994      8.643892
  N      -0.544692      1.107633      7.445400
  C       0.050749      2.458501      7.406019
  C      -1.066604      3.457897      7.170105
  C       0.457947      0.035508      7.283799
  C       0.892703     -0.024620      5.832061
  N      -0.251814      0.233211      4.969096
  H      -0.634978      4.397800      6.777684
  H      -1.569834      3.731774      8.120995
  H       0.753955      2.479174      6.562803
  H       0.609586      2.669525      8.335005
  H       1.310642     -1.027428      5.633741
  H       1.706359      0.697876      5.619455
  H      -0.031133     -0.910414      7.552961
  H       1.310087      0.191198      7.969706
  H      -3.175683     -0.156302      9.156297
  H      -1.939091     -1.203775      8.455977
  H      -1.925599      1.836292      8.839183
  H      -0.762996      0.668453      9.522168
  C      -3.095245      3.782257      5.873002
  C      -2.747550      4.638979      4.653453
  O      -4.019384      5.034347      4.068468
  C      -3.995118      5.363394      2.771491
  O      -2.984119      5.540043      2.111052
  C      -5.392676      5.435570      2.200994
  N      -6.259996      4.555049      2.676489
  C      -7.490562      4.532785      2.102208
  N      -7.944321      5.325633      1.150385
  C      -7.070518      6.257384      0.669674
  C      -7.503887      7.144451     -0.346923
  C      -6.636534      8.087541     -0.855063
  C      -5.310306      8.183757     -0.368595
  C      -4.857392      7.334648      0.619506
  C      -5.726051      6.351871      1.159955
  C      -0.097885     -0.359372      3.638862
  C      -0.811365      0.338176      2.480180
  O      -2.203077      0.034217      2.307767
  C      -3.010027      0.429857      3.424709
  O      -2.850356     -0.487565      4.473043
  C      -4.456468      0.527125      2.920490
  N      -5.375931     -0.152501      3.587300
  C      -6.660953     -0.050122      3.154466
  N      -7.108855      0.612328      2.107446
  C      -6.174568      1.327228      1.407691
  C      -6.589675      2.072331      0.276621
  C      -5.682333      2.855308     -0.405737
  C      -4.335162      2.926868      0.018204
  C      -3.896886      2.189723      1.099416
  C      -4.800382      1.357463      1.807789
  C      -4.229646     -0.764938      6.877823
  C      -5.429045     -0.139002      7.568986
  O      -5.716051      1.161110      6.980343
  C      -7.013917      1.457816      6.795705
  O      -7.946744      0.698516      7.001225
  C      -7.209140      2.889332      6.351267
  N      -6.357024      3.776552      6.842908
  C      -6.599490      5.082921      6.561948
  N      -7.618252      5.582538      5.892142
  C      -8.499650      4.680817      5.368685
  C      -9.608706      5.159491      4.629114
  C     -10.489941      4.268492      4.055210
  C     -10.290459      2.873398      4.186864
  C      -9.230746      2.375746      4.916884
  C      -8.322028      3.267498      5.541616
  H      -3.360704      4.417320      6.736900
  H      -3.991946      3.203540      5.627610
  H      -2.199104      4.033299      3.923926
  H      -2.174760      5.544474      4.903296
  H      -8.169477      3.763397      2.477334
  H      -8.530684      7.051408     -0.702948
  H      -6.971422      8.769268     -1.638884
  H      -4.640191      8.938886     -0.782536
  H      -3.834352      7.399971      0.985387
  H      -0.436243     -1.413483      3.675809
  H       0.979245     -0.365153      3.387144
  H      -0.346795     -0.004467      1.545122
  H      -0.672063      1.428870      2.567772
  H      -7.399816     -0.600700      3.746622
  H      -7.640725      2.025327     -0.011218
  H      -6.008778      3.443265     -1.265568
  H      -3.638758      3.581920     -0.507321
  H      -2.863319      2.254603      1.430925
  H      -4.442344     -0.857027      5.804420
  H      -4.124776     -1.788931      7.290699
  H      -6.307797     -0.787148      7.456339
  H      -5.259479      0.041874      8.642221
  H      -5.867498      5.793595      6.957439
  H      -9.720944      6.238180      4.515498
  H     -11.336409      4.637507      3.473947
  H     -10.981690      2.183323      3.701090
  H      -9.087732      1.302626      5.023678
  N      -2.580499      1.678316      3.985010
96
Coordinates from ORCA-job orca E -6651.213953167676
  N      -2.013336      2.880460      6.234830
  Mo     -1.981227      0.955718      5.612521
  N      -2.985563     -0.028784      7.044613
  C      -2.401768     -0.199533      8.368271
  C      -1.392406      0.898622      8.643307
  N      -0.545187      1.107213      7.445027
  C       0.050373      2.458032      7.405882
  C      -1.066861      3.457554      7.169710
  C       0.457362      0.034991      7.283550
  C       0.892262     -0.025284      5.831840
  N      -0.252046      0.232883      4.968704
  H      -0.635026      4.397265      6.777059
  H      -1.570033      3.731776      8.120538
  H       0.753855      2.478703      6.562898
  H       0.608923      2.668954      8.335063
  H       1.309919     -1.028234      5.633603
  H       1.706171      0.696939      5.619272
  H      -0.031805     -0.910871      7.552747
  H       1.309479      0.190624      7.969499
  H      -3.176340     -0.156945      9.155594
  H      -1.939666     -1.204204      8.455094
  H      -1.926646      1.835883      8.838191
  H      -0.764083      0.668316      9.521826
  C      -3.095894      3.781317      5.872912
  C      -2.747481      4.641814      4.656184
  O      -4.019121      5.036825      4.070658
  C      -3.995211      5.363914      2.773135
  O      -2.984514      5.539991      2.112106
  C      -5.392970      5.434512      2.202965
  N      -6.259391      4.553676      2.679469
  C      -7.489973      4.529607      2.105289
  N      -7.944652      5.321158      1.152838
  C      -7.071737      6.253132      0.670967
  C      -7.505981      7.138623     -0.346620
  C      -6.639423      8.081692     -0.856135
  C      -5.313142      8.179443     -0.370117
  C      -4.859402      7.331930      0.618964
  C      -5.727258      6.349278      1.160891
  C      -0.097678     -0.359416      3.638407
  C      -0.811097      0.337954      2.479598
  O      -2.202832      0.034160      2.307135
  C      -3.009803      0.430003      3.423954
  O      -2.850876     -0.487594      4.472199
  C      -4.456030      0.528480      2.919391
  N      -5.376389     -0.150158      3.585983
  C      -6.661189     -0.046349      3.152809
  N      -7.108134      0.616708      2.105722
  C      -6.172860      1.330518      1.406147
  C      -6.586738      2.076031      0.274871
  C      -5.678215      2.857706     -0.407418
  C      -4.331036      2.927540      0.016776
  C      -3.893985      2.190015      1.098216
  C      -4.798740      1.359087      1.806548
  C      -4.230418     -0.764912      6.876854
  C      -5.429681     -0.138993      7.568280
  O      -5.716365      1.161406      6.980044
  C      -7.014201      1.459009      6.796797
  O      -7.947357      0.700480      7.003630
  C      -7.208977      2.890648      6.352540
  N      -6.356972      3.777691      6.844662
  C      -6.599368      5.084154      6.564009
  N      -7.618062      5.583992      5.894266
  C      -8.499293      4.682430      5.370242
  C      -9.608251      5.161266      4.630634
  C     -10.489208      4.270381      4.056114
  C     -10.289606      2.875250      4.187234
  C      -9.230064      2.377444      4.917397
  C      -8.321624      3.269076      5.542695
  H      -3.364222      4.413537      6.738015
  H      -3.991111      3.201818      5.623927
  H      -2.197044      4.038937      3.925776
  H      -2.176513      5.547597      4.909038
  H      -8.168158      3.760059      2.481420
  H      -8.532771      7.044354     -0.702348
  H      -6.974971      8.762169     -1.640760
  H      -4.643650      8.934496     -0.785202
  H      -3.836298      7.398415      0.984486
  H      -0.435497     -1.413708      3.675149
  H       0.979506     -0.364678      3.386849
  H      -0.346489     -0.004980      1.544662
  H      -0.671622      1.428642      2.566947
  H      -7.400799     -0.596144      3.744777
  H      -7.637754      2.030326     -0.013273
  H      -6.003701      3.445959     -1.267411
  H      -3.633652      3.581587     -0.508704
  H      -2.860401      2.253533      1.429937
  H      -4.443135     -0.856535      5.803405
  H      -4.125809     -1.789108      7.289300
  H      -6.308582     -0.786908      7.455416
  H      -5.260124      0.041409      8.641595
  H      -5.867557      5.794714      6.960037
  H      -9.720591      6.239988      4.517413
  H     -11.335568      4.639530      3.474777
  H     -10.980620      2.185294      3.700983
  H      -9.086915      1.304294      5.023806
  N      -2.580533      1.678273      3.984653
96
Coordinates from ORCA-job orca E -6651.213953635076
  N      -2.013213      2.880218      6.234701
  Mo     -1.981009      0.955533      5.612372
  N      -2.985726     -0.028603      7.044553
  C      -2.401988     -0.199090      8.368242
  C      -1.392521      0.899027      8.643045
  N      -0.545093      1.107259      7.444835
  C       0.050655      2.457979      7.405469
  C      -1.066488      3.457595      7.169149
  C       0.457301      0.034832      7.283678
  C       0.892266     -0.025898      5.832006
  N      -0.251973      0.232236      4.968757
  H      -0.634625      4.397121      6.776087
  H      -1.569441      3.732223      8.119973
  H       0.754087      2.478421      6.562432
  H       0.609274      2.668982      8.334589
  H       1.309770     -1.028972      5.634068
  H       1.706308      0.696121      5.619265
  H      -0.032028     -0.910880      7.553099
  H       1.309413      0.190503      7.969624
  H      -3.176548     -0.156077      9.155568
  H      -1.940104     -1.203836      8.455393
  H      -1.926782      1.836356      8.837528
  H      -0.764346      0.668968      9.521730
  C      -3.095893      3.780962      5.872885
  C      -2.747478      4.641888      4.656407
  O      -4.019018      5.037055      4.070947
  C      -3.995231      5.364137      2.773394
  O      -2.984585      5.540468      2.112366
  C      -5.393061      5.434662      2.203366
  N      -6.259435      4.553823      2.679954
  C      -7.490064      4.529711      2.105895
  N      -7.944812      5.321157      1.153380
  C      -7.071919      6.253073      0.671342
  C      -7.506192      7.138347     -0.346422
  C      -6.639638      8.081274     -0.856210
  C      -5.313328      8.179106     -0.370271
  C      -4.859570      7.331810      0.618990
  C      -5.727422      6.349300      1.161198
  C      -0.097691     -0.360224      3.638539
  C      -0.810719      0.337434      2.479650
  O      -2.202539      0.034052      2.306926
  C      -3.009499      0.429867      3.423703
  O      -2.850785     -0.487696      4.472002
  C      -4.455707      0.528762      2.919077
  N      -5.376324     -0.149573      3.585644
  C      -6.661076     -0.045270      3.152481
  N      -7.107856      0.618178      2.105565
  C      -6.172333      1.331669      1.406024
  C      -6.585973      2.077574      0.274921
  C      -5.677102      2.858724     -0.407510
  C      -4.329780      2.927672      0.016406
  C      -3.893002      2.189856      1.097754
  C      -4.798142      1.359478      1.806247
  C      -4.230567     -0.764721      6.876813
  C      -5.429834     -0.138847      7.568327
  O      -5.716504      1.161609      6.980215
  C      -7.014338      1.459231      6.797045
  O      -7.947514      0.700834      7.004251
  C      -7.209142      2.890762      6.352414
  N      -6.357054      3.778012      6.843993
  C      -6.599709      5.084388      6.563137
  N      -7.618708      5.583957      5.893640
  C      -8.499975      4.682163      5.370074
  C      -9.609346      5.160654      4.630857
  C     -10.490351      4.269494      4.056836
  C     -10.290437      2.874416      4.188102
  C      -9.230565      2.376952      4.918021
  C      -8.322074      3.268879      5.542813
  H      -3.364428      4.412852      6.738172
  H      -3.990951      3.201362      5.623636
  H      -2.196939      4.039198      3.925926
  H      -2.176542      5.547571      4.909675
  H      -8.168193      3.760158      2.482098
  H      -8.532996      7.044000     -0.702087
  H      -6.975207      8.761557     -1.640994
  H      -4.643827      8.934040     -0.785561
  H      -3.836435      7.398329      0.984429
  H      -0.436026     -1.414350      3.675285
  H       0.979514     -0.365972      3.387103
  H      -0.346059     -0.005582      1.544775
  H      -0.670967      1.428085      2.567092
  H      -7.400877     -0.594721      3.744504
  H      -7.637073      2.032476     -0.013044
  H      -6.002399      3.447226     -1.267404
  H      -3.632086      3.581335     -0.509144
  H      -2.859331      2.252733      1.429339
  H      -4.443365     -0.856221      5.803382
  H      -4.125975     -1.788964      7.289158
  H      -6.308768     -0.786715      7.455405
  H      -5.260305      0.041429      8.641668
  H      -5.867700      5.795100      6.958524
  H      -9.721934      6.239337      4.517489
  H     -11.337009      4.638380      3.475763
  H     -10.981464      2.184238      3.702187
  H      -9.087168      1.303851      5.024569
  N      -2.579818      1.678068      3.984254
