97
Coordinates from ORCA-job orca E -6651.651818306663
  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
  H      -2.370309      2.668021      2.208217
97
Coordinates from ORCA-job orca E -6651.686376720856
  N      -2.395848      3.257662      5.970797
  Mo     -2.625423      1.432292      5.144634
  N      -3.142979      0.364151      6.728183
  C      -2.174104      0.049801      7.768001
  C      -1.193238      1.200139      7.974196
  N      -0.549126      1.597787      6.715087
  C      -0.094028      2.986373      6.741637
  C      -1.075138      3.831851      5.892719
  C       0.475773      0.663761      6.250684
  C       0.166990      0.415967      4.761134
  N      -1.231103      0.089861      4.723207
  H      -0.733264      3.824880      4.847899
  H      -1.055635      4.872487      6.243302
  H       0.911259      3.077439      6.320299
  H      -0.070285      3.365926      7.770866
  H       0.798857     -0.382269      4.349642
  H       0.356415      1.340978      4.193272
  H       0.387012     -0.287139      6.786846
  H       1.489013      1.057804      6.396385
  H      -2.670158     -0.144132      8.730952
  H      -1.633236     -0.875127      7.489999
  H      -1.767396      2.056545      8.344104
  H      -0.439139      0.921501      8.727727
  C      -3.328772      4.061110      6.726822
  C      -3.671339      5.422623      6.056532
  O      -4.808913      5.333142      5.189141
  C      -4.602750      5.214250      3.858442
  O      -3.504880      5.313609      3.330834
  C      -5.874953      4.972646      3.134565
  N      -6.731679      4.130375      3.712883
  C      -7.888531      3.915953      3.070222
  N      -8.294648      4.457365      1.943849
  C      -7.447003      5.335589      1.341473
  C      -7.839458      5.954456      0.137571
  C      -6.989383      6.838234     -0.485333
  C      -5.729128      7.133787      0.068309
  C      -5.320118      6.548929      1.244166
  C      -6.165124      5.631782      1.907224
  C      -1.548194     -1.300282      4.520372
  C      -1.911087     -1.590850      3.035307
  O      -2.289978     -0.405992      2.329871
  C      -3.319419      0.332014      2.852998
  O      -3.961716     -0.104117      3.849223
  C      -3.910378      1.238485      1.824394
  N      -5.195036      1.510964      2.099837
  C      -5.871183      2.313633      1.275637
  N      -5.425446      2.901422      0.195183
  C      -4.132853      2.639753     -0.147645
  C      -3.635352      3.259894     -1.311896
  C      -2.349914      3.012514     -1.733083
  C      -1.528829      2.137880     -1.001571
  C      -1.987413      1.525488      0.147104
  C      -3.301256      1.757174      0.620241
  C      -4.327695     -0.460589      6.838341
  C      -5.345675      0.002807      7.900698
  O      -5.840023      1.322303      7.655076
  C      -6.785505      1.476640      6.705027
  O      -7.173246      0.563402      5.988255
  C      -7.310391      2.863570      6.697739
  N      -6.496904      3.785696      7.208059
  C      -6.964249      5.039537      7.280315
  N      -8.140814      5.476239      6.898450
  C      -8.999192      4.556828      6.385331
  C     -10.286865      4.970094      5.981703
  C     -11.184436      4.047189      5.498490
  C     -10.831591      2.687224      5.402311
  C      -9.579498      2.254694      5.776940
  C      -8.630276      3.177207      6.269136
  H      -2.912012      4.305183      7.721561
  H      -4.272971      3.523204      6.869365
  H      -2.825577      5.798612      5.467760
  H      -3.954184      6.157189      6.818157
  H      -8.562446      3.197773      3.540068
  H      -8.814838      5.709612     -0.267489
  H      -7.289368      7.315863     -1.412185
  H      -5.073378      7.834128     -0.438132
  H      -4.345502      6.770813      1.662185
  H      -2.415798     -1.562863      5.138384
  H      -0.701844     -1.944709      4.800047
  H      -2.731165     -2.319714      2.982449
  H      -1.048633     -1.957065      2.470022
  H      -6.907799      2.481087      1.545815
  H      -4.308420      3.923058     -1.849137
  H      -1.968478      3.486533     -2.631714
  H      -0.516992      1.944836     -1.342690
  H      -1.334890      0.856425      0.689853
  H      -4.847442     -0.467249      5.874654
  H      -4.063779     -1.500992      7.100296
  H      -6.185113     -0.704687      7.905881
  H      -4.897968      0.068682      8.896955
  H      -6.283720      5.773264      7.712087
  H     -10.536834      6.020830      6.076768
  H     -12.176835      4.362442      5.193935
  H     -11.555916      1.971607      5.027962
  H      -9.304439      1.209548      5.694031
  N      -2.389377      2.308844      3.286733
  H      -2.258152      2.756423      2.388033
97
Coordinates from ORCA-job orca E -6651.706454577452
  N      -2.331511      3.265773      5.977052
  Mo     -2.581538      1.452639      5.149021
  N      -3.126089      0.381662      6.735681
  C      -2.149886      0.049782      7.770702
  C      -1.151877      1.183718      7.979154
  N      -0.499862      1.579601      6.717575
  C      -0.031562      2.970305      6.739719
  C      -1.006836      3.827715      5.890863
  C       0.509845      0.629900      6.240007
  C       0.185912      0.395545      4.751500
  N      -1.214725      0.081739      4.713681
  H      -0.669196      3.818346      4.839414
  H      -0.977386      4.872317      6.241410
  H       0.977817      3.047513      6.315917
  H       0.000905      3.347901      7.773387
  H       0.804700     -0.411705      4.328458
  H       0.386579      1.323895      4.184845
  H       0.410270     -0.325437      6.773528
  H       1.532621      1.011603      6.387079
  H      -2.646199     -0.139987      8.738779
  H      -1.622128     -0.886488      7.490111
  H      -1.710955      2.051862      8.352462
  H      -0.397982      0.892576      8.734268
  C      -3.283121      4.048394      6.737455
  C      -3.655716      5.405085      6.090953
  O      -4.799123      5.306616      5.219292
  C      -4.592547      5.206787      3.887344
  O      -3.508518      5.307894      3.339799
  C      -5.887672      4.969975      3.170822
  N      -6.745175      4.142940      3.760371
  C      -7.922783      3.927024      3.124948
  N      -8.338317      4.471147      1.993212
  C      -7.476058      5.332412      1.379810
  C      -7.866577      5.945356      0.164947
  C      -7.003739      6.807867     -0.477420
  C      -5.728021      7.091146      0.067422
  C      -5.320154      6.515956      1.252997
  C      -6.180930      5.618574      1.936028
  C      -1.570246     -1.302328      4.500637
  C      -1.945716     -1.579434      3.016628
  O      -2.305669     -0.387773      2.293350
  C      -3.313321      0.372237      2.823296
  O      -3.936125     -0.028420      3.853713
  C      -3.908969      1.283515      1.783123
  N      -5.183432      1.585385      2.060759
  C      -5.849219      2.400844      1.220031
  N      -5.390565      2.978363      0.125074
  C      -4.097179      2.677841     -0.208916
  C      -3.567579      3.278771     -1.376757
  C      -2.279586      2.994327     -1.786516
  C      -1.484791      2.100474     -1.037073
  C      -1.973728      1.508736      0.116185
  C      -3.288980      1.780105      0.570949
  C      -4.335613     -0.423287      6.842304
  C      -5.345225      0.034165      7.911830
  O      -5.853788      1.364565      7.695181
  C      -6.822471      1.501217      6.762204
  O      -7.217337      0.584174      6.061417
  C      -7.369932      2.900126      6.736145
  N      -6.571844      3.849578      7.209443
  C      -7.051686      5.113327      7.236048
  N      -8.242827      5.525169      6.841765
  C      -9.088100      4.566267      6.365661
  C     -10.386061      4.946201      5.943048
  C     -11.271100      3.991587      5.487207
  C     -10.895389      2.628033      5.436182
  C      -9.634332      2.225550      5.828859
  C      -8.697192      3.182985      6.297176
  H      -2.873542      4.286805      7.741706
  H      -4.218136      3.488339      6.876419
  H      -2.814705      5.810435      5.512234
  H      -3.960368      6.119603      6.869913
  H      -8.602809      3.219078      3.614415
  H      -8.853599      5.708462     -0.234564
  H      -7.303382      7.279084     -1.415762
  H      -5.059612      7.776694     -0.456832
  H      -4.333711      6.728553      1.662674
  H      -2.440139     -1.552627      5.122322
  H      -0.734101     -1.968259      4.777395
  H      -2.781953     -2.295500      2.970469
  H      -1.090897     -1.968444      2.448681
  H      -6.890848      2.604761      1.497175
  H      -4.221041      3.961917     -1.924922
  H      -1.874457      3.456006     -2.689578
  H      -0.467964      1.876940     -1.366461
  H      -1.342870      0.824734      0.680837
  H      -4.855831     -0.420045      5.877646
  H      -4.082616     -1.472527      7.095437
  H      -6.187928     -0.674309      7.915376
  H      -4.888369      0.083618      8.908887
  H      -6.365689      5.873414      7.630523
  H     -10.653264      6.002410      6.000052
  H     -12.272743      4.284624      5.166497
  H     -11.611438      1.885376      5.079744
  H      -9.341680      1.178331      5.778145
  N      -2.359842      2.285385      3.376282
  H      -2.230670      2.738782      2.475508
97
Coordinates from ORCA-job orca E -6651.716619847505
  N      -2.358449      3.262220      5.977436
  Mo     -2.566257      1.450488      5.149158
  N      -3.115239      0.364614      6.743791
  C      -2.130387      0.045184      7.775976
  C      -1.151926      1.194731      7.988452
  N      -0.496615      1.607964      6.731167
  C      -0.060598      3.012480      6.751197
  C      -1.048793      3.851359      5.895361
  C       0.530032      0.674988      6.249331
  C       0.211130      0.437269      4.760569
  N      -1.179755      0.091354      4.714474
  H      -0.706820      3.848686      4.844380
  H      -1.043985      4.899079      6.243774
  H       0.951453      3.105904      6.334553
  H      -0.039749      3.388350      7.786562
  H       0.845612     -0.358784      4.335428
  H       0.397659      1.370123      4.193718
  H       0.445078     -0.283177      6.781687
  H       1.545937      1.075819      6.405152
  H      -2.623869     -0.152130      8.745749
  H      -1.588371     -0.885167      7.498437
  H      -1.724047      2.056137      8.359260
  H      -0.396062      0.917171      8.748434
  C      -3.351581      3.998998      6.728124
  C      -3.754086      5.348405      6.098221
  O      -4.879729      5.236470      5.195761
  C      -4.637992      5.171750      3.869555
  O      -3.548494      5.285582      3.340195
  C      -5.931788      4.966833      3.117185
  N      -6.813062      4.146635      3.671855
  C      -7.982410      3.953724      3.003719
  N      -8.366355      4.525143      1.872814
  C      -7.470989      5.377122      1.293238
  C      -7.819243      6.006566      0.071817
  C      -6.923236      6.852095     -0.546740
  C      -5.653059      7.104841      0.030281
  C      -5.286792      6.517523      1.224063
  C      -6.184003      5.633973      1.881959
  C      -1.525015     -1.294579      4.496009
  C      -1.897535     -1.574393      3.012989
  O      -2.278239     -0.390378      2.270859
  C      -3.289548      0.359106      2.798255
  O      -3.880771     -0.027253      3.853151
  C      -3.937277      1.240157      1.760736
  N      -5.213409      1.496365      2.046678
  C      -5.914419      2.278413      1.196187
  N      -5.482936      2.864402      0.090982
  C      -4.178382      2.605086     -0.238586
  C      -3.661589      3.217356     -1.407659
  C      -2.361753      2.974377     -1.809645
  C      -1.538033      2.112578     -1.049702
  C      -2.012437      1.513341      0.106001
  C      -3.339443      1.743920      0.547066
  C      -4.322924     -0.445875      6.842631
  C      -5.325727     -0.025592      7.926034
  O      -5.842188      1.317311      7.769260
  C      -6.800054      1.489924      6.832644
  O      -7.174519      0.620394      6.066815
  C      -7.348695      2.898422      6.869233
  N      -6.577524      3.812628      7.435159
  C      -7.053744      5.080463      7.502182
  N      -8.221407      5.521915      7.067600
  C      -9.038901      4.591135      6.493207
  C     -10.307739      5.003877      6.012817
  C     -11.165788      4.084702      5.445679
  C     -10.790501      2.722867      5.336245
  C      -9.557599      2.289157      5.783155
  C      -8.649105      3.211599      6.369663
  H      -2.970922      4.235957      7.745768
  H      -4.267706      3.401826      6.848119
  H      -2.911999      5.794075      5.550794
  H      -4.100371      6.035351      6.884619
  H      -8.683455      3.251354      3.471640
  H      -8.801488      5.790886     -0.353525
  H      -7.190065      7.332729     -1.491347
  H      -4.956943      7.777786     -0.476091
  H      -4.305421      6.707536      1.657288
  H      -2.388677     -1.559939      5.120239
  H      -0.680297     -1.952009      4.773540
  H      -2.722415     -2.304174      2.967317
  H      -1.037403     -1.955591      2.446661
  H      -6.961915      2.451965      1.479063
  H      -4.334974      3.878246     -1.960336
  H      -1.967721      3.446090     -2.713482
  H      -0.510923      1.922874     -1.371440
  H      -1.363184      0.858210      0.685698
  H      -4.840552     -0.428315      5.876462
  H      -4.066290     -1.500882      7.073165
  H      -6.165915     -0.737192      7.910753
  H      -4.865685     -0.009364      8.923512
  H      -6.385051      5.812336      7.970626
  H     -10.573624      6.058256      6.113332
  H     -12.144182      4.404644      5.078802
  H     -11.484401      2.007456      4.888760
  H      -9.264341      1.245391      5.685074
  N      -2.388748      2.237793      3.448901
  H      -2.281033      2.696848      2.546116
97
Coordinates from ORCA-job orca E -6651.720816256895
  N      -2.257548      3.283035      5.992712
  Mo     -2.517732      1.482170      5.156944
  N      -3.100284      0.408382      6.768560
  C      -2.111471      0.069952      7.789016
  C      -1.098250      1.190608      7.987962
  N      -0.434304      1.583682      6.727771
  C       0.033100      2.978454      6.738080
  C      -0.940764      3.843932      5.892465
  C       0.559806      0.621464      6.231369
  C       0.220188      0.388266      4.747068
  N      -1.176662      0.073216      4.708978
  H      -0.611920      3.837025      4.838341
  H      -0.907154      4.890712      6.242915
  H       1.045259      3.042392      6.316940
  H       0.072146      3.351546      7.773242
  H       0.831148     -0.424116      4.317351
  H       0.428666      1.313194      4.175222
  H       0.451695     -0.332012      6.766644
  H       1.586871      0.994381      6.382908
  H      -2.597452     -0.109832      8.766204
  H      -1.597358     -0.876742      7.514383
  H      -1.639207      2.072154      8.357194
  H      -0.347238      0.896198      8.746083
  C      -3.229579      4.015526      6.769564
  C      -3.633969      5.377027      6.179743
  O      -4.776234      5.281966      5.294136
  C      -4.553478      5.246873      3.967076
  O      -3.472516      5.352754      3.419074
  C      -5.866204      5.056644      3.236402
  N      -6.746398      4.254306      3.813931
  C      -7.923746      4.061583      3.163154
  N      -8.317166      4.621502      2.033001
  C      -7.419437      5.452237      1.427622
  C      -7.775338      6.059348      0.197960
  C      -6.877566      6.876796     -0.451875
  C      -5.598014      7.125332      0.102704
  C      -5.225242      6.561970      1.304729
  C      -6.124675      5.705897      1.993086
  C      -1.570872     -1.297151      4.489612
  C      -1.976166     -1.568399      3.015069
  O      -2.344278     -0.380428      2.263141
  C      -3.317980      0.402981      2.799951
  O      -3.875731      0.057170      3.885459
  C      -4.000380      1.273044      1.776659
  N      -5.263801      1.541327      2.090613
  C      -5.976255      2.314179      1.241438
  N      -5.563583      2.880800      0.120850
  C      -4.267598      2.611205     -0.228084
  C      -3.761391      3.210016     -1.407944
  C      -2.469121      2.958308     -1.821646
  C      -1.638110      2.102955     -1.064006
  C      -2.099147      1.518115      0.101765
  C      -3.421233      1.756736      0.552518
  C      -4.321994     -0.374272      6.886447
  C      -5.312972      0.073822      7.963449
  O      -5.850196      1.405292      7.756303
  C      -6.834210      1.485103      6.836530
  O      -7.226547      0.546022      6.168407
  C      -7.409364      2.885146      6.759368
  N      -6.641235      3.865598      7.202130
  C      -7.133759      5.126272      7.125701
  N      -8.312506      5.500383      6.666695
  C      -9.126618      4.499904      6.220337
  C     -10.405778      4.842754      5.715698
  C     -11.259491      3.858661      5.267222
  C     -10.868574      2.498771      5.305124
  C      -9.625481      2.131504      5.778970
  C      -8.721639      3.122502      6.247400
  H      -2.832353      4.228468      7.786288
  H      -4.143564      3.420146      6.903534
  H      -2.800323      5.837339      5.632335
  H      -3.969404      6.043967      6.985799
  H      -8.622861      3.376532      3.652234
  H      -8.764161      5.845774     -0.209504
  H      -7.149482      7.337246     -1.403421
  H      -4.900696      7.775984     -0.427729
  H      -4.237900      6.749896      1.721320
  H      -2.427601     -1.542719      5.131263
  H      -0.741889     -1.980223      4.752911
  H      -2.817712     -2.278189      2.981555
  H      -1.136875     -1.974065      2.435841
  H      -7.012283      2.505971      1.543644
  H      -4.434830      3.870727     -1.957052
  H      -2.084570      3.420972     -2.732388
  H      -0.616342      1.909006     -1.395068
  H      -1.446528      0.871859      0.683880
  H      -4.840874     -0.375505      5.920938
  H      -4.077140     -1.428371      7.136219
  H      -6.149650     -0.640783      7.983120
  H      -4.845922      0.126854      8.955722
  H      -6.465779      5.914574      7.485418
  H     -10.681384      5.897946      5.699867
  H     -12.244299      4.125360      4.879800
  H     -11.557636      1.731485      4.948488
  H      -9.320247      1.088040      5.791178
  N      -2.369207      2.242894      3.489380
  H      -2.274189      2.714563      2.592358
97
Coordinates from ORCA-job orca E -6651.724479589890
  N      -2.284294      3.280815      5.961050
  Mo     -2.504484      1.484946      5.099527
  N      -3.145584      0.403237      6.701737
  C      -2.175254      0.057926      7.735254
  C      -1.170310      1.179799      7.968877
  N      -0.467771      1.589560      6.735743
  C      -0.017871      2.989788      6.764557
  C      -0.973864      3.856610      5.898235
  C       0.544381      0.637351      6.256096
  C       0.247016      0.406086      4.764327
  N      -1.144036      0.076195      4.682827
  H      -0.616362      3.862699      4.854199
  H      -0.957876      4.900426      6.258267
  H       1.007142      3.062483      6.377881
  H      -0.012447      3.354632      7.803025
  H       0.878369     -0.398604      4.349319
  H       0.466890      1.332893      4.200339
  H       0.425761     -0.318347      6.784453
  H       1.563668      1.015314      6.442389
  H      -2.678251     -0.129369      8.702601
  H      -1.653620     -0.886870      7.468164
  H      -1.722788      2.057745      8.328679
  H      -0.441518      0.884237      8.747792
  C      -3.288688      3.978398      6.725010
  C      -3.728905      5.332895      6.150948
  O      -4.847056      5.196923      5.239460
  C      -4.603519      5.202534      3.917874
  O      -3.520593      5.372290      3.387864
  C      -5.897504      4.963113      3.166896
  N      -6.751143      4.123157      3.731317
  C      -7.905900      3.877794      3.062992
  N      -8.303877      4.418286      1.928196
  C      -7.432955      5.283847      1.332812
  C      -7.793949      5.866636      0.093968
  C      -6.921072      6.715053     -0.548472
  C      -5.664310      7.022100      0.025116
  C      -5.289209      6.484959      1.237554
  C      -6.161464      5.596289      1.916658
  C      -1.526472     -1.290915      4.439444
  C      -1.896522     -1.558316      2.956946
  O      -2.265144     -0.373848      2.196289
  C      -3.250764      0.402600      2.710472
  O      -3.809097      0.067002      3.798433
  C      -3.944984      1.251015      1.678714
  N      -5.225311      1.480493      1.949817
  C      -5.927273      2.226544      1.068967
  N      -5.487741      2.804173     -0.033900
  C      -4.170820      2.584501     -0.329792
  C      -3.631104      3.207944     -1.481626
  C      -2.313708      3.006595     -1.832356
  C      -1.487396      2.181166     -1.039400
  C      -1.979421      1.574076      0.099666
  C      -3.331208      1.758309      0.485368
  C      -4.373009     -0.367258      6.802054
  C      -5.341503      0.040982      7.913849
  O      -5.866830      1.390947      7.800783
  C      -6.869557      1.544542      6.912906
  O      -7.286756      0.661404      6.184701
  C      -7.436808      2.949805      6.961650
  N      -6.666503      3.879304      7.502253
  C      -7.145500      5.145803      7.527573
  N      -8.312321      5.569861      7.090050
  C      -9.129131      4.623223      6.543889
  C     -10.392760      5.028177      6.048724
  C     -11.245134      4.103256      5.488930
  C     -10.867061      2.743450      5.402920
  C      -9.639250      2.318001      5.865688
  C      -8.737848      3.246425      6.449179
  H      -2.922222      4.185082      7.755039
  H      -4.184485      3.353000      6.837617
  H      -2.905009      5.841808      5.633486
  H      -4.114474      5.967802      6.959665
  H      -8.579200      3.161260      3.541073
  H      -8.765013      5.607334     -0.327424
  H      -7.195360      7.154925     -1.508134
  H      -4.987113      7.697741     -0.498554
  H      -4.320233      6.721041      1.670945
  H      -2.391197     -1.553003      5.064223
  H      -0.698466     -1.970952      4.713670
  H      -2.726781     -2.278702      2.895904
  H      -1.040660     -1.950604      2.393738
  H      -6.978568      2.385386      1.324337
  H      -4.297053      3.848909     -2.059557
  H      -1.903761      3.489315     -2.720381
  H      -0.444798      2.030017     -1.321457
  H      -1.331059      0.954260      0.712724
  H      -4.898752     -0.335148      5.840694
  H      -4.136712     -1.432647      7.011967
  H      -6.188477     -0.660991      7.916932
  H      -4.855596      0.032930      8.897986
  H      -6.473827      5.893426      7.958475
  H     -10.655672      6.083060      6.126486
  H     -12.216678      4.417731      5.106186
  H     -11.553130      2.023024      4.956375
  H      -9.343607      1.275944      5.780251
  N      -2.348998      2.259426      3.438219
  H      -2.252655      2.757431      2.555560
97
Coordinates from ORCA-job orca E -6651.727266741870
  N      -2.279007      3.262855      5.941990
  Mo     -2.484507      1.452857      5.102538
  N      -3.126196      0.401105      6.731673
  C      -2.145018      0.077601      7.761868
  C      -1.142871      1.205576      7.973220
  N      -0.441657      1.600157      6.735066
  C      -0.006201      3.004688      6.738699
  C      -0.974487      3.850970      5.863703
  C       0.573698      0.647792      6.263855
  C       0.273931      0.389292      4.777857
  N      -1.114991      0.044807      4.701621
  H      -0.621188      3.845401      4.818167
  H      -0.965616      4.900104      6.208538
  H       1.018116      3.080084      6.349888
  H      -0.000821      3.386206      7.771653
  H       0.913773     -0.415340      4.375261
  H       0.487081      1.307578      4.197530
  H       0.461368     -0.299474      6.809473
  H       1.591485      1.033626      6.442471
  H      -2.635906     -0.097417      8.737873
  H      -1.620089     -0.869325      7.507117
  H      -1.697531      2.087404      8.320142
  H      -0.412746      0.926391      8.757385
  C      -3.282476      3.949595      6.714934
  C      -3.737983      5.299436      6.139637
  O      -4.854275      5.147939      5.226976
  C      -4.611815      5.175193      3.904361
  O      -3.528013      5.371030      3.383350
  C      -5.908096      4.997954      3.140441
  N      -6.793565      4.171073      3.678837
  C      -7.955926      3.988814      3.004445
  N      -8.334291      4.579963      1.888615
  C      -7.432472      5.429579      1.316507
  C      -7.773722      6.060375      0.095785
  C      -6.869854      6.892288     -0.525546
  C      -5.602266      7.136194      0.053999
  C      -5.245467      6.551966      1.250671
  C      -6.148350      5.676117      1.907225
  C      -1.486878     -1.326162      4.468137
  C      -1.867447     -1.612446      2.992148
  O      -2.267072     -0.443081      2.223932
  C      -3.251997      0.325729      2.744867
  O      -3.778999      0.006055      3.853767
  C      -3.989288      1.154666      1.728598
  N      -5.272120      1.335866      2.026997
  C      -6.017030      2.064919      1.168103
  N      -5.616870      2.670012      0.065801
  C      -4.297081      2.512344     -0.254768
  C      -3.802852      3.179975     -1.402245
  C      -2.481259      3.048406     -1.769784
  C      -1.605689      2.252770     -0.998509
  C      -2.053405      1.602506      0.135274
  C      -3.409951      1.710522      0.537444
  C      -4.347642     -0.372329      6.851611
  C      -5.308863      0.042037      7.967276
  O      -5.851533      1.383407      7.833024
  C      -6.861557      1.511860      6.949578
  O      -7.265376      0.612256      6.232674
  C      -7.426991      2.916626      6.956451
  N      -6.671708      3.854194      7.508515
  C      -7.144453      5.123287      7.488513
  N      -8.289979      5.543556      6.994482
  C      -9.091584      4.591217      6.435479
  C     -10.331152      4.994593      5.881210
  C     -11.166472      4.063692      5.304936
  C     -10.795328      2.699801      5.264443
  C      -9.591491      2.275435      5.787983
  C      -8.706130      3.209567      6.387018
  H      -2.910561      4.161771      7.742691
  H      -4.171522      3.315085      6.840556
  H      -2.921310      5.822247      5.624048
  H      -4.130241      5.928443      6.949174
  H      -8.654848      3.280053      3.458977
  H      -8.754877      5.849113     -0.330304
  H      -7.128223      7.368152     -1.472958
  H      -4.900718      7.801012     -0.452206
  H      -4.268413      6.743149      1.688885
  H      -2.339991     -1.596902      5.106144
  H      -0.648384     -1.996237      4.736159
  H      -2.684895     -2.348636      2.941991
  H      -1.010445     -1.992883      2.422086
  H      -7.069706      2.181834      1.442997
  H      -4.504496      3.800352     -1.962072
  H      -2.104848      3.566289     -2.653628
  H      -0.559386      2.159976     -1.293963
  H      -1.366497      1.007683      0.732029
  H      -4.880731     -0.356719      5.893283
  H      -4.106341     -1.435404      7.071367
  H      -6.147496     -0.669370      7.993718
  H      -4.812855      0.058497      8.946479
  H      -6.490006      5.877536      7.936292
  H     -10.588636      6.053225      5.926396
  H     -12.119107      4.376491      4.874625
  H     -11.467537      1.974098      4.804288
  H      -9.301225      1.229264      5.736710
  N      -2.377694      2.223251      3.409240
  H      -2.312606      2.728788      2.527986
97
Coordinates from ORCA-job orca E -6651.729800107071
  N      -2.256834      3.260000      5.942451
  Mo     -2.464607      1.453225      5.093741
  N      -3.132228      0.417511      6.731132
  C      -2.148920      0.087116      7.757111
  C      -1.136963      1.203413      7.970431
  N      -0.424293      1.592655      6.737858
  C       0.014092      2.995095      6.741132
  C      -0.951222      3.845354      5.865758
  C       0.584830      0.634981      6.265710
  C       0.289160      0.377344      4.779960
  N      -1.101090      0.035982      4.693735
  H      -0.597009      3.840552      4.820659
  H      -0.938980      4.894263      6.212118
  H       1.040897      3.066723      6.357297
  H       0.018225      3.376958      7.774486
  H       0.930382     -0.428713      4.381310
  H       0.510800      1.293250      4.198997
  H       0.463513     -0.310958      6.812662
  H       1.605053      1.012732      6.448824
  H      -2.633993     -0.087012      8.736610
  H      -1.630602     -0.863587      7.500552
  H      -1.683577      2.091058      8.315716
  H      -0.414358      0.917701      8.759769
  C      -3.251906      3.933998      6.736081
  C      -3.710457      5.289978      6.180615
  O      -4.821133      5.147256      5.259642
  C      -4.575037      5.226810      3.939853
  O      -3.488197      5.440734      3.431920
  C      -5.858013      5.019860      3.161590
  N      -6.736857      4.185095      3.699723
  C      -7.892437      3.980874      3.018697
  N      -8.266854      4.551290      1.890194
  C      -7.372419      5.408635      1.317574
  C      -7.714299      6.023790      0.088599
  C      -6.821551      6.870865     -0.529532
  C      -5.566124      7.147151      0.062892
  C      -5.207954      6.576268      1.266227
  C      -6.098146      5.684250      1.919900
  C      -1.477861     -1.330576      4.445840
  C      -1.866840     -1.609244      2.972075
  O      -2.285134     -0.441038      2.210012
  C      -3.259489      0.325205      2.746146
  O      -3.757367      0.019367      3.875105
  C      -4.026232      1.141225      1.741294
  N      -5.313023      1.282157      2.042058
  C      -6.079653      1.989552      1.181641
  N      -5.697944      2.603917      0.077643
  C      -4.373095      2.491830     -0.242208
  C      -3.898510      3.171363     -1.391377
  C      -2.570605      3.084714     -1.751923
  C      -1.670283      2.322176     -0.974116
  C      -2.100478      1.657313      0.158298
  C      -3.462105      1.720104      0.553477
  C      -4.357810     -0.345431      6.852509
  C      -5.307057      0.069850      7.975929
  O      -5.850555      1.410395      7.830209
  C      -6.877912      1.519591      6.964787
  O      -7.308721      0.596234      6.294923
  C      -7.442910      2.923302      6.942202
  N      -6.688432      3.872024      7.477266
  C      -7.160612      5.141531      7.426236
  N      -8.302136      5.552244      6.913135
  C      -9.103044      4.588639      6.372252
  C     -10.339234      4.982245      5.802597
  C     -11.175360      4.039376      5.246090
  C     -10.808482      2.673177      5.244064
  C      -9.608405      2.257938      5.784500
  C      -8.720263      3.204521      6.360999
  H      -2.871587      4.133234      7.764202
  H      -4.139564      3.296666      6.866002
  H      -2.894877      5.827699      5.678502
  H      -4.109474      5.902982      6.998883
  H      -8.584487      3.264524      3.472724
  H      -8.687647      5.790236     -0.344758
  H      -7.080300      7.335331     -1.482998
  H      -4.874113      7.825384     -0.439539
  H      -4.241481      6.795524      1.715009
  H      -2.323784     -1.610411      5.090251
  H      -0.637188     -2.004127      4.699604
  H      -2.677764     -2.352890      2.920463
  H      -1.010755     -1.977360      2.392227
  H      -7.138596      2.064880      1.448195
  H      -4.617592      3.764557     -1.959289
  H      -2.208203      3.612628     -2.636258
  H      -0.619697      2.265881     -1.265185
  H      -1.396096      1.086384      0.760197
  H      -4.895981     -0.323095      5.896873
  H      -4.125153     -1.412916      7.063866
  H      -6.145568     -0.640923      8.016338
  H      -4.802286      0.094306      8.950661
  H      -6.512151      5.905528      7.866788
  H     -10.593022      6.042976      5.820356
  H     -12.125095      4.344128      4.802719
  H     -11.481010      1.937358      4.799664
  H      -9.322456      1.209455      5.761842
  N      -2.400381      2.236362      3.402890
  H      -2.364772      2.771394      2.537876
97
Coordinates from ORCA-job orca E -6651.731985212528
  N      -2.231526      3.259159      5.947750
  Mo     -2.446219      1.454584      5.093670
  N      -3.131104      0.436903      6.739564
  C      -2.143591      0.098779      7.758514
  C      -1.120952      1.203317      7.971882
  N      -0.402234      1.585495      6.741788
  C       0.041423      2.985103      6.741598
  C      -0.923282      3.838002      5.867156
  C       0.598363      0.621486      6.266804
  C       0.304063      0.369397      4.781193
  N      -1.088613      0.033360      4.687366
  H      -0.572096      3.829043      4.821382
  H      -0.904399      4.887773      6.210739
  H       1.068411      3.051987      6.357128
  H       0.049470      3.369906      7.774092
  H       0.944514     -0.437979      4.383362
  H       0.533637      1.284124      4.201870
  H       0.468909     -0.323854      6.813402
  H       1.622249      0.989198      6.450716
  H      -2.620974     -0.076452      8.742071
  H      -1.632938     -0.854894      7.496278
  H      -1.657342      2.096678      8.318497
  H      -0.403706      0.909237      8.763403
  C      -3.212789      3.929380      6.761936
  C      -3.673951      5.286151      6.215246
  O      -4.778656      5.138999      5.289032
  C      -4.531180      5.246835      3.971699
  O      -3.449966      5.503318      3.471013
  C      -5.809203      5.037412      3.188044
  N      -6.686710      4.199103      3.721638
  C      -7.839173      3.989492      3.036009
  N      -8.207418      4.550843      1.900375
  C      -7.313735      5.411000      1.331906
  C      -7.651858      6.020979      0.098997
  C      -6.764601      6.880073     -0.511093
  C      -5.519304      7.174622      0.094692
  C      -5.163573      6.606455      1.300277
  C      -6.046753      5.700439      1.945227
  C      -1.468162     -1.329240      4.422301
  C      -1.871187     -1.595203      2.951387
  O      -2.319370     -0.427577      2.202330
  C      -3.280988      0.331788      2.763395
  O      -3.740893      0.034095      3.913350
  C      -4.083162      1.129631      1.771668
  N      -5.371541      1.232610      2.078324
  C      -6.159952      1.920274      1.218018
  N      -5.798766      2.546651      0.113886
  C      -4.471833      2.471758     -0.210609
  C      -4.016411      3.162314     -1.360906
  C      -2.685982      3.109118     -1.721845
  C      -1.765381      2.369591     -0.944873
  C      -2.178411      1.693262      0.187300
  C      -3.540234      1.723902      0.582179
  C      -4.359129     -0.318907      6.864998
  C      -5.296393      0.100348      7.996157
  O      -5.847865      1.435618      7.829657
  C      -6.898133      1.512938      6.988387
  O      -7.346474      0.561984      6.370049
  C      -7.458314      2.915895      6.912677
  N      -6.705588      3.879465      7.422793
  C      -7.172111      5.148639      7.323097
  N      -8.303190      5.547031      6.776614
  C      -9.102728      4.568477      6.261704
  C     -10.328589      4.948651      5.661133
  C     -11.165883      3.990599      5.132522
  C     -10.809969      2.622460      5.190887
  C      -9.619579      2.219617      5.762004
  C      -8.728739      3.181910      6.308936
  H      -2.819242      4.123972      7.786316
  H      -4.099775      3.293695      6.901894
  H      -2.859455      5.830130      5.718621
  H      -4.078342      5.893796      7.035753
  H      -8.532302      3.274008      3.488825
  H      -8.618874      5.775857     -0.341921
  H      -7.020938      7.341845     -1.466534
  H      -4.832859      7.864690     -0.399199
  H      -4.206995      6.844515      1.760499
  H      -2.303897     -1.621514      5.074738
  H      -0.622763     -2.004338      4.655754
  H      -2.671750     -2.350083      2.901193
  H      -1.017384     -1.944176      2.356595
  H      -7.220594      1.962938      1.482881
  H      -4.748944      3.736094     -1.931039
  H      -2.337481      3.645416     -2.606643
  H      -0.713942      2.340901     -1.236716
  H      -1.460192      1.139502      0.790102
  H      -4.904757     -0.291636      5.913866
  H      -4.131793     -1.389329      7.068718
  H      -6.130627     -0.613579      8.057082
  H      -4.780642      0.142808      8.964379
  H      -6.527962      5.925154      7.747129
  H     -10.573657      6.011185      5.634449
  H     -12.107680      4.284426      4.665605
  H     -11.483153      1.874088      4.769007
  H      -9.342980      1.168949      5.785176
  N      -2.433208      2.245181      3.412724
  H      -2.435787      2.814246      2.569764
97
Coordinates from ORCA-job orca E -6651.733904287877
  N      -2.219184      3.252105      5.949477
  Mo     -2.430502      1.447108      5.091556
  N      -3.130211      0.448085      6.739913
  C      -2.144244      0.102495      7.757620
  C      -1.115450      1.199592      7.977079
  N      -0.389153      1.577552      6.751437
  C       0.055492      2.976160      6.748793
  C      -0.908291      3.827208      5.869819
  C       0.609603      0.611442      6.279546
  C       0.326359      0.369312      4.791167
  N      -1.067899      0.035427      4.682078
  H      -0.555473      3.812283      4.824755
  H      -0.887064      4.878629      6.208055
  H       1.082766      3.042887      6.365127
  H       0.063027      3.365507      7.779653
  H       0.969781     -0.436279      4.394698
  H       0.563279      1.286104      4.218626
  H       0.473369     -0.335340      6.822057
  H       1.635173      0.972231      6.468845
  H      -2.620634     -0.076622      8.741250
  H      -1.637953     -0.852103      7.489952
  H      -1.646604      2.095877      8.323925
  H      -0.405714      0.898435      8.772907
  C      -3.187619      3.919258      6.782837
  C      -3.652101      5.277422      6.244097
  O      -4.745733      5.125299      5.307467
  C      -4.492909      5.263720      3.993498
  O      -3.410918      5.540522      3.504472
  C      -5.759915      5.040951      3.197899
  N      -6.637306      4.199307      3.726373
  C      -7.782635      3.980259      3.032228
  N      -8.141823      4.529350      1.887379
  C      -7.249315      5.393158      1.324554
  C      -7.580727      5.994898      0.085657
  C      -6.700428      6.868277     -0.513991
  C      -5.469236      7.185833      0.108913
  C      -5.117977      6.622372      1.317979
  C      -5.992465      5.699616      1.951858
  C      -1.438750     -1.326486      4.395863
  C      -1.845726     -1.576592      2.924283
  O      -2.330699     -0.410382      2.194106
  C      -3.287889      0.334225      2.780103
  O      -3.717259      0.029038      3.941372
  C      -4.123721      1.111335      1.800700
  N      -5.413586      1.163915      2.112671
  C      -6.230051      1.825996      1.256075
  N      -5.896807      2.469668      0.153938
  C      -4.568633      2.444489     -0.176394
  C      -4.143103      3.150960     -1.327882
  C      -2.812046      3.146395     -1.692618
  C      -1.862505      2.441089     -0.918961
  C      -2.247918      1.748684      0.213508
  C      -3.608225      1.730482      0.611114
  C      -4.361100     -0.302707      6.864018
  C      -5.291686      0.125688      7.998498
  O      -5.848320      1.455569      7.809828
  C      -6.918316      1.514394      6.991276
  O      -7.389165      0.545587      6.418007
  C      -7.474412      2.916357      6.889591
  N      -6.721374      3.884409      7.390651
  C      -7.180088      5.153908      7.269459
  N      -8.302824      5.550587      6.703860
  C      -9.103442      4.568437      6.198631
  C     -10.320688      4.946414      5.579561
  C     -11.161096      3.984967      5.062178
  C     -10.816178      2.615610      5.149587
  C      -9.633485      2.214289      5.737868
  C      -8.738992      3.179904      6.273308
  H      -2.780473      4.109719      7.802373
  H      -4.074429      3.285547      6.928938
  H      -2.836736      5.828228      5.756710
  H      -4.066042      5.878930      7.065373
  H      -8.479346      3.268422      3.484680
  H      -8.538694      5.734700     -0.365803
  H      -6.952684      7.325706     -1.472477
  H      -4.789507      7.889629     -0.374558
  H      -4.173453      6.881492      1.791248
  H      -2.266993     -1.637516      5.049188
  H      -0.585482     -1.996935      4.612142
  H      -2.628295     -2.349762      2.869332
  H      -0.988161     -1.895282      2.318238
  H      -7.290461      1.829519      1.524224
  H      -4.896750      3.695558     -1.898648
  H      -2.485978      3.694586     -2.578484
  H      -0.811743      2.451962     -1.213856
  H      -1.508993      1.220906      0.813967
  H      -4.910642     -0.267918      5.915575
  H      -4.140605     -1.375520      7.061141
  H      -6.121346     -0.591190      8.078776
  H      -4.767332      0.188896      8.960736
  H      -6.536966      5.933361      7.689335
  H     -10.556861      6.010050      5.531224
  H     -12.096467      4.276909      4.581722
  H     -11.491773      1.864225      4.737311
  H      -9.366099      1.162161      5.783997
  N      -2.466398      2.248267      3.416290
  H      -2.512313      2.852674      2.599319
97
Coordinates from ORCA-job orca E -6651.735894580843
  N      -2.216011      3.241191      5.950834
  Mo     -2.417480      1.434030      5.090522
  N      -3.130545      0.452986      6.737484
  C      -2.149926      0.099274      7.757796
  C      -1.118225      1.191668      7.988209
  N      -0.383620      1.568545      6.768568
  C       0.058060      2.967598      6.763998
  C      -0.902763      3.813680      5.875311
  C       0.618231      0.604169      6.302015
  C       0.352326      0.376345      4.808766
  N      -1.042329      0.041662      4.678026
  H      -0.544199      3.790500      4.832505
  H      -0.881704      4.867732      6.205302
  H       1.086246      3.036403      6.383265
  H       0.061133      3.362036      7.792845
  H       1.001174     -0.424446      4.412095
  H       0.595873      1.298403      4.248179
  H       0.476498     -0.345994      6.836811
  H       1.643651      0.960860      6.501356
  H      -2.630508     -0.085632      8.738382
  H      -1.645748     -0.854832      7.485130
  H      -1.647458      2.088996      8.334861
  H      -0.417225      0.884275      8.789453
  C      -3.175483      3.907818      6.796045
  C      -3.648492      5.261884      6.255747
  O      -4.728588      5.094000      5.307743
  C      -4.468924      5.253431      3.997454
  O      -3.388176      5.556035      3.520307
  C      -5.726968      5.025397      3.189871
  N      -6.606067      4.178356      3.706797
  C      -7.743406      3.957198      3.001744
  N      -8.090899      4.501941      1.851332
  C      -7.196758      5.370106      1.299845
  C      -7.516764      5.969822      0.056879
  C      -6.640025      6.856741     -0.527179
  C      -5.423972      7.190658      0.116255
  C      -5.081970      6.626388      1.327296
  C      -5.951392      5.687365      1.944263
  C      -1.397245     -1.320708      4.364293
  C      -1.801112     -1.549681      2.889461
  O      -2.327757     -0.386510      2.182872
  C      -3.286990      0.337522      2.793713
  O      -3.689917      0.013107      3.960658
  C      -4.158199      1.088411      1.825103
  N      -5.447607      1.088319      2.142245
  C      -6.292269      1.724893      1.291828
  N      -5.989071      2.384674      0.191743
  C      -4.661483      2.411950     -0.143826
  C      -4.267778      3.137442     -1.294219
  C      -2.938481      3.185965     -1.662609
  C      -1.959785      2.516720     -0.894142
  C      -2.315009      1.806136      0.236973
  C      -3.672081      1.734444      0.637253
  C      -4.365404     -0.292613      6.859416
  C      -5.286943      0.143614      7.999634
  O      -5.844150      1.470581      7.800062
  C      -6.931733      1.520677      7.004422
  O      -7.418653      0.543667      6.458655
  C      -7.481302      2.924269      6.889847
  N      -6.731987      3.891017      7.399499
  C      -7.181613      5.161641      7.269399
  N      -8.291908      5.563112      6.682614
  C      -9.089066      4.583533      6.168142
  C     -10.293487      4.965912      5.527308
  C     -11.132150      4.007543      5.002118
  C     -10.798337      2.636612      5.102801
  C      -9.627832      2.230505      5.711638
  C      -8.734877      3.192958      6.254887
  H      -2.756947      4.101837      7.809688
  H      -4.060062      3.273420      6.948834
  H      -2.833240      5.819796      5.776120
  H      -4.076682      5.860141      7.072433
  H      -8.444970      3.246910      3.447854
  H      -8.464904      5.698844     -0.408297
  H      -6.884488      7.313993     -1.487573
  H      -4.748156      7.907649     -0.352732
  H      -4.149639      6.900519      1.815866
  H      -2.219603     -1.656645      5.012386
  H      -0.534085     -1.982530      4.565009
  H      -2.559172     -2.346012      2.822906
  H      -0.935865     -1.828618      2.275133
  H      -7.350937      1.687015      1.564193
  H      -5.042742      3.652484     -1.863304
  H      -2.636872      3.748659     -2.547813
  H      -0.911352      2.570447     -1.191856
  H      -1.554980      1.306132      0.833941
  H      -4.919951     -0.245819      5.914418
  H      -4.152024     -1.367883      7.046758
  H      -6.114523     -0.573423      8.096447
  H      -4.752087      0.220324      8.954894
  H      -6.542090      5.938507      7.699116
  H     -10.521276      6.030744      5.469667
  H     -12.057573      4.303053      4.505282
  H     -11.472723      1.887373      4.685109
  H      -9.368852      1.176878      5.769099
  N      -2.504555      2.242024      3.421781
  H      -2.602732      2.883772      2.638503
97
Coordinates from ORCA-job orca E -6651.738184477882
  N      -2.220214      3.228777      5.955415
  Mo     -2.409992      1.417189      5.096367
  N      -3.129074      0.452054      6.737232
  C      -2.155406      0.090470      7.762695
  C      -1.123318      1.181410      8.006484
  N      -0.383146      1.559667      6.792040
  C       0.053161      2.960026      6.784100
  C      -0.904133      3.798081      5.882836
  C       0.624933      0.600666      6.329925
  C       0.377737      0.392264      4.830653
  N      -1.016598      0.054857      4.677584
  H      -0.538505      3.763458      4.842960
  H      -0.883646      4.855830      6.201038
  H       1.081795      3.031870      6.405213
  H       0.051195      3.360849      7.810252
  H       1.032629     -0.400755      4.429676
  H       0.625099      1.322833      4.286707
  H       0.480630     -0.354797      6.853941
  H       1.649026      0.955765      6.540474
  H      -2.643541     -0.102221      8.737748
  H      -1.651064     -0.861411      7.484459
  H      -1.653247      2.077960      8.353692
  H      -0.430082      0.868820      8.812394
  C      -3.170220      3.901575      6.807466
  C      -3.646900      5.251298      6.259549
  O      -4.714562      5.070482      5.301253
  C      -4.447232      5.244435      3.994668
  O      -3.365671      5.561973      3.528535
  C      -5.696775      5.013241      3.174643
  N      -6.579892      4.162624      3.678938
  C      -7.707429      3.940372      2.960530
  N      -8.039774      4.480797      1.803941
  C      -7.140982      5.350637      1.264279
  C      -7.443428      5.944964      0.014227
  C      -6.566382      6.840928     -0.554422
  C      -5.367611      7.190383      0.112284
  C      -5.040931      6.628841      1.328362
  C      -5.908965      5.677513      1.928148
  C      -1.348937     -1.309069      4.332469
  C      -1.747412     -1.511243      2.853390
  O      -2.318866     -0.353204      2.175827
  C      -3.285999      0.345347      2.812526
  O      -3.667160     -0.011849      3.979069
  C      -4.194058      1.064213      1.852764
  N      -5.480063      1.010825      2.178114
  C      -6.355373      1.619993      1.337636
  N      -6.087049      2.293837      0.238558
  C      -4.763335      2.374848     -0.105707
  C      -4.407894      3.120401     -1.255157
  C      -3.084376      3.226128     -1.631356
  C      -2.073910      2.596173     -0.871829
  C      -2.392291      1.867014      0.258406
  C      -3.742563      1.737329      0.665948
  C      -4.366628     -0.293133      6.853975
  C      -5.283582      0.147364      7.997791
  O      -5.841436      1.471398      7.791897
  C      -6.942750      1.518257      7.015487
  O      -7.443313      0.538003      6.488160
  C      -7.483216      2.925477      6.895551
  N      -6.737983      3.886799      7.421888
  C      -7.175909      5.159556      7.289587
  N      -8.271236      5.571052      6.681761
  C      -9.064326      4.598449      6.149277
  C     -10.252813      4.990389      5.485027
  C     -11.088377      4.039530      4.942600
  C     -10.767757      2.666149      5.047996
  C      -9.612519      2.250356      5.678573
  C      -8.722930      3.205138      6.239822
  H      -2.739650      4.102485      7.813767
  H      -4.054758      3.269440      6.967720
  H      -2.828931      5.810455      5.785658
  H      -4.086516      5.851182      7.068890
  H      -8.416340      3.233704      3.399812
  H      -8.380335      5.663804     -0.467014
  H      -6.798366      7.295076     -1.519172
  H      -4.692842      7.917288     -0.342337
  H      -4.122149      6.916968      1.833950
  H      -2.164826     -1.675027      4.971699
  H      -0.473294     -1.957964      4.517230
  H      -2.475867     -2.333445      2.770745
  H      -0.873164     -1.743273      2.232560
  H      -7.408987      1.545762      1.622902
  H      -5.206851      3.604154     -1.818214
  H      -2.812491      3.804496     -2.515887
  H      -1.030723      2.695692     -1.175419
  H      -1.608799      1.397652      0.848901
  H      -4.923739     -0.233759      5.911158
  H      -4.156514     -1.369658      7.030661
  H      -6.108508     -0.570930      8.105854
  H      -4.740973      0.234534      8.947596
  H      -6.539797      5.929890      7.735649
  H     -10.471044      6.056911      5.424319
  H     -12.001392      4.342852      4.428189
  H     -11.439923      1.922706      4.617025
  H      -9.362594      1.194852      5.740876
  N      -2.558229      2.223609      3.428440
  H      -2.725560      2.903180      2.689874
97
Coordinates from ORCA-job orca E -6651.740912045483
  N      -2.229995      3.214716      5.961305
  Mo     -2.403794      1.396571      5.108625
  N      -3.124784      0.445181      6.737039
  C      -2.161308      0.076856      7.772130
  C      -1.131895      1.170230      8.031498
  N      -0.386787      1.552104      6.822234
  C       0.040638      2.955134      6.809602
  C      -0.911389      3.782223      5.892194
  C       0.631805      0.602489      6.364672
  C       0.404794      0.416062      4.858611
  N      -0.987952      0.073424      4.683396
  H      -0.535908      3.735121      4.856487
  H      -0.893359      4.844215      6.196606
  H       1.069998      3.031024      6.433432
  H       0.031261      3.362935      7.832620
  H       1.066572     -0.366366      4.450145
  H       0.652584      1.357531      4.334603
  H       0.488442     -0.359457      6.876243
  H       1.652666      0.960044      6.588310
  H      -2.662100     -0.123960      8.738371
  H      -1.654069     -0.871517      7.490256
  H      -1.666186      2.064541      8.377600
  H      -0.446323      0.855373      8.842828
  C      -3.174392      3.897344      6.812671
  C      -3.656165      5.239859      6.250945
  O      -4.713859      5.044630      5.284750
  C      -4.437603      5.223141      3.981599
  O      -3.354301      5.549578      3.525366
  C      -5.679864      4.993386      3.148005
  N      -6.569527      4.140027      3.635987
  C      -7.685524      3.920459      2.900794
  N      -7.999341      4.461510      1.740004
  C      -7.092194      5.331498      1.215353
  C      -7.371300      5.923153     -0.041539
  C      -6.487904      6.822909     -0.593036
  C      -5.305970      7.180342      0.098493
  C      -5.001238      6.620150      1.320319
  C      -5.874327      5.661915      1.900765
  C      -1.293408     -1.292429      4.305289
  C      -1.684052     -1.463014      2.821289
  O      -2.296132     -0.311940      2.174160
  C      -3.279017      0.358663      2.833322
  O      -3.646045     -0.044393      3.993148
  C      -4.223731      1.038414      1.877525
  N      -5.503775      0.932649      2.212233
  C      -6.410204      1.514055      1.385440
  N      -6.179109      2.199010      0.286462
  C      -4.862352      2.333823     -0.067955
  C      -4.549561      3.100589     -1.215538
  C      -3.236002      3.266926     -1.601634
  C      -2.192882      2.678281     -0.854097
  C      -2.469370      1.929905      0.274365
  C      -3.809558      1.738298      0.692187
  C      -4.364355     -0.303719      6.842673
  C      -5.282825      0.136196      7.986333
  O      -5.839662      1.458904      7.781387
  C      -6.947888      1.511520      7.016213
  O      -7.459090      0.535840      6.491454
  C      -7.476843      2.925493      6.905928
  N      -6.735865      3.874607      7.460473
  C      -7.161915      5.150798      7.341266
  N      -8.242306      5.579767      6.719195
  C      -9.030709      4.620945      6.156525
  C     -10.203086      5.030320      5.474348
  C     -11.034145      4.093880      4.902163
  C     -10.725991      2.716999      4.993680
  C      -9.586555      2.284194      5.640510
  C      -8.701985      3.224352      6.232525
  H      -2.733739      4.110096      7.811015
  H      -4.058171      3.266106      6.981175
  H      -2.835663      5.797845      5.779612
  H      -4.106058      5.844555      7.050423
  H      -8.403403      3.216758      3.329553
  H      -8.297027      5.636842     -0.540902
  H      -6.702497      7.275051     -1.562577
  H      -4.627214      7.912675     -0.340889
  H      -4.095365      6.915936      1.844186
  H      -2.103229     -1.690140      4.932169
  H      -0.404418     -1.925506      4.476482
  H      -2.381132     -2.310165      2.718345
  H      -0.800204     -1.647081      2.197887
  H      -7.456357      1.407850      1.689971
  H      -5.374254      3.552299     -1.768138
  H      -2.997832      3.862348     -2.484476
  H      -1.157718      2.825712     -1.165124
  H      -1.661460      1.492899      0.855750
  H      -4.918680     -0.231706      5.898971
  H      -4.154094     -1.380406      7.008687
  H      -6.105770     -0.583886      8.096753
  H      -4.737488      0.227220      8.934170
  H      -6.528962      5.908496      7.812760
  H     -10.412782      6.099046      5.424417
  H     -11.934432      4.411384      4.374254
  H     -11.394982      1.985003      4.539170
  H      -9.344276      1.226375      5.693742
  N      -2.620257      2.184549      3.432112
  H      -2.873260      2.898426      2.752112
97
Coordinates from ORCA-job orca E -6651.744199478845
  N      -2.242669      3.200271      5.966788
  Mo     -2.395610      1.375077      5.124904
  N      -3.117439      0.435520      6.735864
  C      -2.166752      0.061865      7.784293
  C      -1.143101      1.160962      8.058988
  N      -0.392749      1.548155      6.854922
  C       0.022024      2.955345      6.837446
  C      -0.923316      3.770240      5.902551
  C       0.639918      0.611103      6.401844
  C       0.432223      0.444711      4.889107
  N      -0.957300      0.094304      4.694523
  H      -0.535605      3.713591      4.872051
  H      -0.910933      4.836072      6.194467
  H       1.052811      3.036376      6.465988
  H       0.002480      3.368564      7.857772
  H       1.101302     -0.325478      4.471596
  H       0.676787      1.397540      4.384959
  H       0.500779     -0.357179      6.901866
  H       1.655373      0.975674      6.639818
  H      -2.683836     -0.145946      8.739230
  H      -1.654303     -0.882403      7.501987
  H      -1.685292      2.052175      8.400902
  H      -0.464618      0.848197      8.876654
  C      -3.189257      3.890033      6.809951
  C      -3.682355      5.221686      6.231792
  O      -4.733090      5.010344      5.259581
  C      -4.446913      5.185841      3.959907
  O      -3.360546      5.514430      3.512513
  C      -5.683060      4.961238      3.111063
  N      -6.582339      4.107900      3.581112
  C      -7.687091      3.896595      2.827929
  N      -7.981157      4.445380      1.666720
  C      -7.061593      5.312725      1.158326
  C      -7.314942      5.907480     -0.102704
  C      -6.418137      6.803767     -0.637068
  C      -5.248087      7.156073      0.076455
  C      -4.969320      6.593280      1.302770
  C      -5.855362      5.636313      1.863611
  C      -1.237404     -1.272932      4.286741
  C      -1.618434     -1.410567      2.797815
  O      -2.258481     -0.266499      2.177187
  C      -3.264950      0.378503      2.851255
  O      -3.627744     -0.078352      3.999508
  C      -4.241632      1.016578      1.892950
  N      -5.514905      0.864345      2.234029
  C      -6.447938      1.419427      1.420986
  N      -6.249471      2.111323      0.321414
  C      -4.941414      2.294187     -0.040968
  C      -4.668886      3.079032     -1.186851
  C      -3.367878      3.301688     -1.581739
  C      -2.295893      2.753099     -0.844887
  C      -2.531704      1.989071      0.281696
  C      -3.860522      1.738868      0.709941
  C      -4.359056     -0.319019      6.824595
  C      -5.283673      0.112384      7.965680
  O      -5.840345      1.435367      7.772851
  C      -6.949279      1.502282      7.011854
  O      -7.465422      0.540299      6.468913
  C      -7.464752      2.925706      6.927856
  N      -6.728028      3.854606      7.521747
  C      -7.142398      5.135344      7.429858
  N      -8.207364      5.589210      6.799864
  C      -8.990702      4.651894      6.195535
  C     -10.146378      5.087307      5.500784
  C     -10.971684      4.173025      4.887446
  C     -10.675722      2.792004      4.947972
  C      -9.552959      2.334433      5.605645
  C      -8.674751      3.252058      6.239921
  H      -2.743214      4.118181      7.801456
  H      -4.068991      3.253989      6.986230
  H      -2.862118      5.781235      5.761413
  H      -4.143795      5.829689      7.020844
  H      -8.415034      3.195433      3.243792
  H      -8.232561      5.625032     -0.619206
  H      -6.612792      7.257377     -1.610071
  H      -4.559119      7.887207     -0.348675
  H      -4.072406      6.885624      1.843428
  H      -2.043161     -1.698088      4.899683
  H      -0.337259     -1.891219      4.449759
  H      -2.287527     -2.277730      2.672272
  H      -0.724989     -1.553899      2.176772
  H      -7.485980      1.288677      1.746635
  H      -5.517791      3.499980     -1.727693
  H      -3.162279      3.911865     -2.462807
  H      -1.269961      2.944708     -1.162448
  H      -1.702004      1.583467      0.854688
  H      -4.904509     -0.234189      5.876573
  H      -4.146509     -1.395424      6.979709
  H      -6.104559     -0.611069      8.069082
  H      -4.740175      0.198590      8.915183
  H      -6.512323      5.873886      7.934776
  H     -10.348302      6.158444      5.474574
  H     -11.858739      4.511446      4.350113
  H     -11.340765      2.077845      4.460572
  H      -9.317349      1.274138      5.636759
  N      -2.682293      2.127282      3.427937
  H      -3.030389      2.866920      2.820340
97
Coordinates from ORCA-job orca E -6651.746789643855
  N      -2.261770      3.192137      5.976806
  Mo     -2.394684      1.363679      5.141052
  N      -3.109761      0.426632      6.736043
  C      -2.166519      0.049664      7.793491
  C      -1.150304      1.156291      8.077858
  N      -0.400081      1.553001      6.876162
  C      -0.000826      2.965276      6.857288
  C      -0.945020      3.770591      5.913788
  C       0.646435      0.631548      6.420403
  C       0.447072      0.480725      4.903116
  N      -0.938559      0.119593      4.701101
  H      -0.549802      3.712674      4.886374
  H      -0.940794      4.838306      6.200147
  H       1.030154      3.054057      6.487644
  H      -0.027478      3.378395      7.877215
  H       1.121991     -0.276902      4.473978
  H       0.682406      1.443693      4.414166
  H       0.517231     -0.342602      6.911240
  H       1.656027      1.006962      6.667204
  H      -2.694906     -0.165009      8.739435
  H      -1.647904     -0.889867      7.510176
  H      -1.701530      2.042947      8.417598
  H      -0.473497      0.848180      8.898267
  C      -3.215736      3.882898      6.809861
  C      -3.721503      5.203111      6.216171
  O      -4.768176      4.977415      5.239705
  C      -4.469044      5.135256      3.942685
  O      -3.375480      5.449165      3.502594
  C      -5.700609      4.923008      3.078261
  N      -6.621603      4.087229      3.537798
  C      -7.716919      3.891984      2.767063
  N      -7.983264      4.443774      1.601730
  C      -7.038362      5.290175      1.101930
  C      -7.256721      5.880799     -0.167686
  C      -6.330109      6.750715     -0.694373
  C      -5.163980      7.081425      0.035446
  C      -4.921430      6.524296      1.271681
  C      -5.838582      5.593165      1.823395
  C      -1.199445     -1.249459      4.276384
  C      -1.576380     -1.364153      2.785366
  O      -2.229457     -0.225338      2.181793
  C      -3.258345      0.402723      2.862183
  O      -3.624895     -0.099015      3.997746
  C      -4.254902      1.013347      1.899861
  N      -5.522534      0.832329      2.246573
  C      -6.473698      1.372545      1.448102
  N      -6.297846      2.069995      0.349108
  C      -4.997789      2.283731     -0.020715
  C      -4.755973      3.084428     -1.163156
  C      -3.466719      3.345520     -1.567182
  C      -2.373943      2.821118     -0.842941
  C      -2.577752      2.043874      0.280152
  C      -3.896716      1.752263      0.719830
  C      -4.350626     -0.336661      6.809239
  C      -5.282326      0.078844      7.948278
  O      -5.842951      1.401844      7.774387
  C      -6.947072      1.485340      7.010520
  O      -7.459379      0.542001      6.434476
  C      -7.451015      2.917228      6.959345
  N      -6.718965      3.823379      7.593588
  C      -7.124161      5.108002      7.532750
  N      -8.175543      5.586897      6.899715
  C      -8.953202      4.673172      6.252789
  C     -10.093679      5.135787      5.550043
  C     -10.911575      4.245712      4.893814
  C     -10.624671      2.861738      4.917356
  C      -9.517400      2.378630      5.581892
  C      -8.647145      3.271574      6.260064
  H      -2.769044      4.125115      7.797124
  H      -4.089691      3.238537      6.992231
  H      -2.902677      5.764984      5.745695
  H      -4.193139      5.813704      6.995542
  H      -8.463467      3.205253      3.174961
  H      -8.171573      5.614248     -0.697983
  H      -6.497010      7.199348     -1.674916
  H      -4.450650      7.792119     -0.384351
  H      -4.026828      6.798990      1.825163
  H      -2.000955     -1.692979      4.881108
  H      -0.290832     -1.855842      4.435077
  H      -2.228140     -2.242889      2.644578
  H      -0.677181     -1.483665      2.166668
  H      -7.504848      1.229618      1.793822
  H      -5.623465      3.487246     -1.689506
  H      -3.286475      3.968619     -2.445083
  H      -1.356030      3.042848     -1.167307
  H      -1.731938      1.657876      0.843246
  H      -4.886589     -0.242536      5.856374
  H      -4.132071     -1.412208      6.954642
  H      -6.099491     -0.650456      8.040090
  H      -4.742433      0.155504      8.900969
  H      -6.497444      5.826016      8.071004
  H     -10.290228      6.208461      5.551935
  H     -11.786483      4.605858      4.350294
  H     -11.284372      2.167182      4.395363
  H      -9.286021      1.316807      5.585894
  N      -2.741869      2.085213      3.425330
  H      -3.169055      2.837143      2.885632
97
Coordinates from ORCA-job orca E -6651.753571007951
  N      -2.263128      3.183855      5.983737
  Mo     -2.382344      1.358424      5.159881
  N      -3.106021      0.423150      6.744632
  C      -2.167191      0.041362      7.805852
  C      -1.157748      1.146786      8.097044
  N      -0.403554      1.550919      6.900693
  C      -0.013437      2.967313      6.885642
  C      -0.949123      3.770880      5.931381
  C       0.649690      0.637435      6.441043
  C       0.459861      0.500766      4.921111
  N      -0.921673      0.133976      4.704224
  H      -0.543050      3.715887      4.908563
  H      -0.951412      4.839257      6.216476
  H       1.021689      3.059684      6.527644
  H      -0.051818      3.376597      7.907122
  H       1.140846     -0.247137      4.484662
  H       0.693010      1.471008      4.445748
  H       0.519799     -0.341571      6.922943
  H       1.654144      1.016525      6.701668
  H      -2.700439     -0.178147      8.747038
  H      -1.644727     -0.895325      7.521120
  H      -1.713868      2.030715      8.436711
  H      -0.482137      0.839553      8.918712
  C      -3.235455      3.856292      6.807686
  C      -3.754987      5.165113      6.209362
  O      -4.788426      4.916067      5.219893
  C      -4.474066      5.076751      3.927448
  O      -3.377042      5.396709      3.500337
  C      -5.692927      4.856947      3.044182
  N      -6.610906      4.011445      3.491344
  C      -7.699704      3.811105      2.709057
  N      -7.958811      4.369565      1.545381
  C      -7.014274      5.225787      1.056531
  C      -7.225906      5.822149     -0.211923
  C      -6.298969      6.700628     -0.725856
  C      -5.140003      7.033432      0.015611
  C      -4.904795      6.470525      1.251673
  C      -5.822184      5.532410      1.790129
  C      -1.186790     -1.225335      4.251694
  C      -1.561079     -1.301183      2.758250
  O      -2.208455     -0.153558      2.178281
  C      -3.253062      0.462868      2.873408
  O      -3.613099     -0.087027      4.005669
  C      -4.280914      1.024824      1.904056
  N      -5.543678      0.794665      2.237455
  C      -6.507345      1.300948      1.432908
  N      -6.346399      2.004240      0.333825
  C      -5.054388      2.270692     -0.022673
  C      -4.832617      3.083082     -1.162662
  C      -3.550943      3.398391     -1.550654
  C      -2.444599      2.918357     -0.812728
  C      -2.627285      2.131137      0.306331
  C      -3.939344      1.782077      0.731784
  C      -4.351339     -0.334733      6.802285
  C      -5.281919      0.063478      7.943104
  O      -5.837037      1.393241      7.791920
  C      -6.937554      1.495900      7.027026
  O      -7.449389      0.568653      6.426735
  C      -7.429455      2.934001      6.996208
  N      -6.703679      3.821204      7.664277
  C      -7.101623      5.111475      7.618624
  N      -8.133384      5.609467      6.968327
  C      -8.903024      4.714106      6.284871
  C     -10.022035      5.199722      5.562500
  C     -10.831520      4.327640      4.871559
  C     -10.557976      2.939866      4.880382
  C      -9.471861      2.435570      5.563813
  C      -8.608890      3.309491      6.276695
  H      -2.799697      4.104370      7.799080
  H      -4.099404      3.195689      6.987883
  H      -2.942799      5.743831      5.748172
  H      -4.247133      5.765437      6.983414
  H      -8.441677      3.111921      3.105488
  H      -8.135352      5.553816     -0.751822
  H      -6.459891      7.153950     -1.705792
  H      -4.427118      7.750435     -0.395320
  H      -4.015630      6.745409      1.814908
  H      -1.989657     -1.676711      4.848916
  H      -0.279676     -1.837566      4.401191
  H      -2.205979     -2.181873      2.592912
  H      -0.657396     -1.406536      2.141552
  H      -7.535507      1.118283      1.768231
  H      -5.712828      3.449838     -1.695673
  H      -3.386492      4.030184     -2.426251
  H      -1.432372      3.182743     -1.124704
  H      -1.772503      1.777900      0.880230
  H      -4.874875     -0.225423      5.844191
  H      -4.139368     -1.414225      6.935094
  H      -6.101753     -0.664609      8.019799
  H      -4.746640      0.119162      8.900369
  H      -6.483994      5.815441      8.186463
  H     -10.209928      6.274342      5.577471
  H     -11.690118      4.704829      4.312703
  H     -11.211746      2.260328      4.330886
  H      -9.249829      1.371611      5.556004
  N      -2.791142      2.035095      3.408025
  H      -3.287471      2.794128      2.940573
97
Coordinates from ORCA-job orca E -6651.761063902842
  N      -2.183367      3.185496      5.969484
  Mo     -2.346017      1.380147      5.151199
  N      -3.127906      0.446726      6.738969
  C      -2.201352      0.041715      7.795210
  C      -1.167353      1.110152      8.098818
  N      -0.393102      1.495308      6.912159
  C       0.045182      2.901214      6.908721
  C      -0.854590      3.735944      5.943406
  C       0.631826      0.546782      6.458256
  C       0.459775      0.426066      4.937472
  N      -0.927377      0.102530      4.693190
  H      -0.439261      3.671983      4.925025
  H      -0.829585      4.802038      6.232490
  H       1.088002      2.963789      6.567809
  H       0.005642      3.308717      7.930748
  H       1.126468     -0.340876      4.508707
  H       0.730427      1.390984      4.472275
  H       0.462606     -0.431380      6.930321
  H       1.643391      0.891495      6.733938
  H      -2.741268     -0.166496      8.737348
  H      -1.702725     -0.908548      7.506879
  H      -1.697833      2.007661      8.443680
  H      -0.504210      0.775389      8.920584
  C      -3.163315      3.873596      6.783944
  C      -3.678763      5.189604      6.199186
  O      -4.723008      4.951733      5.220842
  C      -4.449460      5.106631      3.914002
  O      -3.366642      5.412344      3.442118
  C      -5.705711      4.882957      3.098917
  N      -6.595958      4.050544      3.615313
  C      -7.735197      3.839630      2.902559
  N      -8.067400      4.383931      1.748688
  C      -7.150816      5.222433      1.190258
  C      -7.440570      5.795371     -0.071985
  C      -6.539411      6.653707     -0.662839
  C      -5.330359      6.987783     -0.006039
  C      -5.018720      6.449204      1.225382
  C      -5.908233      5.532031      1.843101
  C      -1.250040     -1.230763      4.221532
  C      -1.612026     -1.276692      2.719816
  O      -2.197279     -0.090053      2.137898
  C      -3.226810      0.567969      2.835634
  O      -3.612174      0.014668      3.985535
  C      -4.225303      1.107212      1.807326
  N      -5.512103      0.933441      2.077425
  C      -6.405981      1.457103      1.197377
  N      -6.155726      2.117148      0.083718
  C      -4.835941      2.319520     -0.205295
  C      -4.503735      3.083493     -1.351852
  C      -3.181820      3.331264     -1.660313
  C      -2.150141      2.828027     -0.833904
  C      -2.446284      2.087207      0.292929
  C      -3.794608      1.812981      0.634512
  C      -4.388206     -0.278235      6.798180
  C      -5.293012      0.147989      7.952355
  O      -5.821864      1.491822      7.798080
  C      -6.954285      1.574362      7.069363
  O      -7.497204      0.612611      6.552439
  C      -7.472469      2.996314      6.992974
  N      -6.722803      3.926745      7.563141
  C      -7.149247      5.211326      7.471206
  N      -8.231020      5.656353      6.862755
  C      -9.026334      4.711670      6.283854
  C     -10.200255      5.139537      5.616049
  C     -11.039167      4.215041      5.033419
  C     -10.737144      2.833907      5.102283
  C      -9.595648      2.384686      5.734286
  C      -8.701871      3.311807      6.334769
  H      -2.730804      4.110461      7.780224
  H      -4.032545      3.225666      6.957124
  H      -2.871527      5.771469      5.736214
  H      -4.168578      5.785515      6.982876
  H      -8.452980      3.154893      3.354956
  H      -8.383893      5.526211     -0.547074
  H      -6.759162      7.088326     -1.639148
  H      -4.639226      7.686956     -0.478578
  H      -4.092659      6.720725      1.725604
  H      -2.079207     -1.645128      4.809328
  H      -0.374509     -1.889032      4.371447
  H      -2.292125     -2.128659      2.544569
  H      -0.707146     -1.422242      2.112914
  H      -7.458387      1.350391      1.475245
  H      -5.326357      3.471237     -1.953327
  H      -2.927879      3.925950     -2.539183
  H      -1.108942      3.037320     -1.083350
  H      -1.652706      1.713123      0.936408
  H      -4.916939     -0.162358      5.844901
  H      -4.202759     -1.364199      6.934884
  H      -6.131771     -0.555212      8.050033
  H      -4.740279      0.193190      8.899253
  H      -6.511586      5.956609      7.955705
  H     -10.406885      6.209383      5.585097
  H     -11.941173      4.544691      4.516383
  H     -11.413720      2.113840      4.640073
  H      -9.357792      1.325309      5.769651
  N      -2.684293      2.050237      3.380253
  H      -3.107224      2.830428      2.881654
97
Coordinates from ORCA-job orca E -6651.765230791351
  N      -2.171582      3.184007      5.975937
  Mo     -2.336966      1.386313      5.158438
  N      -3.129588      0.452379      6.746138
  C      -2.201431      0.040018      7.797470
  C      -1.165581      1.099216      8.103022
  N      -0.389220      1.486752      6.919317
  C       0.051393      2.893176      6.922368
  C      -0.842876      3.734659      5.956029
  C       0.631343      0.536510      6.457701
  C       0.460978      0.426874      4.936694
  N      -0.925666      0.107568      4.683504
  H      -0.424827      3.674155      4.938844
  H      -0.816310      4.799885      6.248364
  H       1.096590      2.954254      6.587934
  H       0.008535      3.295522      7.946682
  H       1.128036     -0.337590      4.503182
  H       0.735744      1.394454      4.479615
  H       0.455409     -0.444208      6.922965
  H       1.642848      0.875271      6.739761
  H      -2.738295     -0.170433      8.740931
  H      -1.706040     -0.910791      7.504119
  H      -1.692088      1.997461      8.452447
  H      -0.502467      0.758542      8.922608
  C      -3.161703      3.858176      6.788965
  C      -3.683178      5.169784      6.206400
  O      -4.716068      4.915983      5.218001
  C      -4.432211      5.068288      3.912383
  O      -3.345382      5.370991      3.447461
  C      -5.681440      4.838761      3.088950
  N      -6.576007      4.015487      3.611990
  C      -7.716451      3.800744      2.898480
  N      -8.042961      4.334620      1.737595
  C      -7.120727      5.162815      1.171650
  C      -7.406237      5.723355     -0.097197
  C      -6.499393      6.571667     -0.695509
  C      -5.289305      6.906957     -0.040039
  C      -4.981570      6.379855      1.198251
  C      -5.876995      5.474111      1.824660
  C      -1.263091     -1.212863      4.190504
  C      -1.628146     -1.230485      2.688758
  O      -2.207276     -0.032838      2.126044
  C      -3.236298      0.620564      2.840437
  O      -3.608526      0.044801      3.994946
  C      -4.253498      1.136330      1.812330
  N      -5.538079      0.932618      2.070934
  C      -6.435271      1.442301      1.184716
  N      -6.188780      2.112510      0.074672
  C      -4.872436      2.346846     -0.201595
  C      -4.544152      3.123047     -1.341958
  C      -3.223724      3.402066     -1.632884
  C      -2.190097      2.918481     -0.795070
  C      -2.482474      2.165579      0.324561
  C      -3.828529      1.859057      0.648509
  C      -4.394410     -0.262224      6.802841
  C      -5.290377      0.157874      7.963476
  O      -5.814682      1.506370      7.818567
  C      -6.951673      1.591028      7.096745
  O      -7.497008      0.628470      6.583863
  C      -7.469750      3.012277      7.014614
  N      -6.724206      3.943870      7.588086
  C      -7.152576      5.229872      7.487348
  N      -8.228019      5.671947      6.864969
  C      -9.018485      4.724867      6.282034
  C     -10.185437      5.151218      5.600826
  C     -11.020063      4.223748      5.015182
  C     -10.720067      2.842061      5.095950
  C      -9.585083      2.394666      5.741532
  C      -8.694527      3.324347      6.344520
  H      -2.736802      4.092899      7.789824
  H      -4.025952      3.202273      6.958154
  H      -2.880627      5.764372      5.752097
  H      -4.187275      5.756926      6.988186
  H      -8.436547      3.121637      3.355673
  H      -8.350284      5.453932     -0.571268
  H      -6.715360      6.997018     -1.677053
  H      -4.594123      7.597735     -0.519542
  H      -4.054777      6.651196      1.697882
  H      -2.093663     -1.627755      4.776421
  H      -0.393316     -1.882525      4.327963
  H      -2.309273     -2.078995      2.498519
  H      -0.723733     -1.370599      2.078818
  H      -7.487887      1.309471      1.447836
  H      -5.368806      3.494517     -1.951143
  H      -2.972062      4.006093     -2.506389
  H      -1.150681      3.152528     -1.030923
  H      -1.688858      1.805169      0.977403
  H      -4.921224     -0.136889      5.849886
  H      -4.217973     -1.351887      6.931541
  H      -6.132115     -0.541817      8.060296
  H      -4.734943      0.192769      8.909404
  H      -6.521472      5.978379      7.976001
  H     -10.390696      6.221293      5.562262
  H     -11.917001      4.551234      4.487541
  H     -11.393447      2.119990      4.631551
  H      -9.349662      1.335029      5.784959
  N      -2.705172      2.046844      3.374654
  H      -3.147583      2.837065      2.909641
97
Coordinates from ORCA-job orca E -6651.767274611875
  N      -2.133626      3.186284      5.973945
  Mo     -2.321549      1.390558      5.164465
  N      -3.124483      0.471592      6.759572
  C      -2.195144      0.051910      7.806608
  C      -1.147050      1.095725      8.105561
  N      -0.369917      1.470922      6.918859
  C       0.086894      2.872193      6.921125
  C      -0.798601      3.722377      5.953755
  C       0.634866      0.506307      6.453164
  C       0.464062      0.403743      4.932608
  N      -0.926131      0.101226      4.673120
  H      -0.382028      3.654341      4.936628
  H      -0.759216      4.788069      6.243054
  H       1.133393      2.921834      6.588695
  H       0.047522      3.275904      7.945141
  H       1.124340     -0.366304      4.498302
  H       0.751327      1.369071      4.478704
  H       0.441565     -0.472728      6.915291
  H       1.651672      0.827041      6.736942
  H      -2.727366     -0.152990      8.754042
  H      -1.710839     -0.904316      7.511494
  H      -1.660255      2.001116      8.456441
  H      -0.485195      0.747065      8.922941
  C      -3.117432      3.867305      6.788008
  C      -3.626889      5.180088      6.200560
  O      -4.661225      4.922736      5.215010
  C      -4.379062      5.071661      3.908180
  O      -3.291758      5.373722      3.443565
  C      -5.626903      4.839846      3.085001
  N      -6.526972      4.026605      3.615038
  C      -7.670717      3.815558      2.904898
  N      -7.994254      4.342532      1.739640
  C      -7.067400      5.160956      1.167191
  C      -7.353288      5.719182     -0.102534
  C      -6.443763      6.562308     -0.704753
  C      -5.229583      6.891712     -0.053712
  C      -4.919661      6.363706      1.183924
  C      -5.819762      5.467155      1.816653
  C      -1.283023     -1.209702      4.167917
  C      -1.657101     -1.210049      2.668656
  O      -2.233408     -0.003300      2.124268
  C      -3.249920      0.654782      2.858047
  O      -3.606726      0.069497      4.017936
  C      -4.282411      1.159249      1.838372
  N      -5.563366      0.935118      2.096506
  C      -6.467482      1.434640      1.210469
  N      -6.230161      2.109724      0.101108
  C      -4.917216      2.363342     -0.175721
  C      -4.597207      3.139376     -1.318659
  C      -3.279785      3.436926     -1.606622
  C      -2.241138      2.970457     -0.765148
  C      -2.525378      2.214649      0.354629
  C      -3.867744      1.890661      0.676257
  C      -4.393557     -0.233076      6.819591
  C      -5.287914      0.196098      7.977840
  O      -5.822302      1.538701      7.811868
  C      -6.967864      1.599819      7.100239
  O      -7.512991      0.620104      6.619876
  C      -7.503881      3.011405      6.997458
  N      -6.768314      3.960639      7.555140
  C      -7.215892      5.239444      7.439361
  N      -8.298542      5.658155      6.813177
  C      -9.078823      4.692869      6.246580
  C     -10.253869      5.094931      5.564690
  C     -11.079894      4.148371      4.997111
  C     -10.761940      2.771919      5.097160
  C      -9.618251      2.347941      5.743593
  C      -8.735859      3.297361      6.328300
  H      -2.689711      4.100575      7.788070
  H      -3.986827      3.219039      6.961468
  H      -2.821589      5.768310      5.742581
  H      -4.126072      5.774314      6.979992
  H      -8.394500      3.143207      3.366629
  H      -8.300185      5.454055     -0.573277
  H      -6.660201      6.986828     -1.686609
  H      -4.531309      7.576473     -0.537430
  H      -3.988171      6.627452      1.679589
  H      -2.114769     -1.619250      4.756084
  H      -0.421130     -1.892195      4.293060
  H      -2.341094     -2.055127      2.472714
  H      -0.756530     -1.346528      2.051979
  H      -7.518484      1.277180      1.465633
  H      -5.424225      3.496880     -1.932350
  H      -3.034255      4.041872     -2.481291
  H      -1.204645      3.218580     -0.999664
  H      -1.728206      1.864348      1.009072
  H      -4.918740     -0.109188      5.865569
  H      -4.225361     -1.323952      6.952376
  H      -6.124841     -0.507234      8.086551
  H      -4.731212      0.248350      8.922167
  H      -6.595934      6.003744      7.917498
  H     -10.472526      6.161735      5.511775
  H     -11.983475      4.456591      4.469140
  H     -11.428590      2.034498      4.647311
  H      -9.370527      1.291932      5.801648
  N      -2.717420      2.064109      3.380538
  H      -3.162819      2.869231      2.943821
97
Coordinates from ORCA-job orca E -6651.768683297250
  N      -2.105053      3.182046      5.968647
  Mo     -2.305208      1.386810      5.177339
  N      -3.114895      0.466457      6.777010
  C      -2.184608      0.050597      7.823920
  C      -1.132873      1.092944      8.109611
  N      -0.357429      1.458904      6.917397
  C       0.109293      2.858801      6.917752
  C      -0.770237      3.717511      5.951854
  C       0.636646      0.481718      6.452249
  C       0.460139      0.366081      4.933578
  N      -0.930714      0.073362      4.679773
  H      -0.353178      3.654241      4.934408
  H      -0.728482      4.781788      6.246937
  H       1.158341      2.899861      6.591324
  H       0.068971      3.260266      7.942760
  H       1.114612     -0.412712      4.505024
  H       0.753801      1.324686      4.468809
  H       0.430483     -0.491398      6.921850
  H       1.656122      0.793811      6.735671
  H      -2.713834     -0.142599      8.775648
  H      -1.704932     -0.911442      7.538566
  H      -1.641822      2.002963      8.455548
  H      -0.466221      0.749647      8.925588
  C      -3.106408      3.851971      6.769152
  C      -3.619770      5.169846      6.194425
  O      -4.658389      4.919666      5.207643
  C      -4.379095      5.084604      3.901087
  O      -3.295647      5.406959      3.441594
  C      -5.620455      4.831201      3.070634
  N      -6.503502      3.998574      3.600637
  C      -7.643117      3.761187      2.890331
  N      -7.980968      4.286204      1.728917
  C      -7.073899      5.127322      1.156250
  C      -7.381355      5.686583     -0.107709
  C      -6.491104      6.546282     -0.714909
  C      -5.274036      6.888166     -0.076673
  C      -4.942734      6.361000      1.156396
  C      -5.826625      5.453648      1.799417
  C      -1.318263     -1.230114      4.181786
  C      -1.695311     -1.226903      2.681800
  O      -2.230343     -0.003874      2.134399
  C      -3.245043      0.676893      2.862283
  O      -3.611828      0.089504      4.025957
  C      -4.279891      1.187328      1.842466
  N      -5.561273      0.953609      2.088203
  C      -6.461389      1.456927      1.201063
  N      -6.218665      2.150051      0.102570
  C      -4.905739      2.414761     -0.161958
  C      -4.580319      3.204258     -1.295120
  C      -3.262647      3.512445     -1.569350
  C      -2.227591      3.042083     -0.724933
  C      -2.515278      2.270804      0.383232
  C      -3.858980      1.934385      0.692136
  C      -4.389555     -0.225859      6.839564
  C      -5.287893      0.214178      7.988702
  O      -5.822318      1.558123      7.815169
  C      -6.962688      1.615245      7.094050
  O      -7.504265      0.633722      6.613583
  C      -7.496496      3.026143      6.973126
  N      -6.750706      3.983279      7.503393
  C      -7.201224      5.261483      7.372346
  N      -8.294218      5.669021      6.757583
  C      -9.084560      4.694872      6.219096
  C     -10.271306      5.087370      5.551851
  C     -11.105894      4.132254      5.010875
  C     -10.784072      2.757435      5.123871
  C      -9.629672      2.342939      5.757778
  C      -8.738619      3.300869      6.315864
  H      -2.696363      4.074932      7.779593
  H      -3.973009      3.195153      6.929216
  H      -2.821246      5.772245      5.742680
  H      -4.120778      5.748375      6.983699
  H      -8.345080      3.061559      3.346985
  H      -8.328232      5.408032     -0.571615
  H      -6.723494      6.971175     -1.693447
  H      -4.588622      7.580842     -0.568401
  H      -4.006578      6.631527      1.639916
  H      -2.159416     -1.614693      4.773778
  H      -0.474189     -1.935019      4.311328
  H      -2.402439     -2.053725      2.487941
  H      -0.799490     -1.393937      2.064718
  H      -7.513904      1.276337      1.436099
  H      -5.405101      3.565675     -1.909935
  H      -3.013550      4.129022     -2.435468
  H      -1.190246      3.298281     -0.949021
  H      -1.720385      1.915550      1.038704
  H      -4.905118     -0.114046      5.878600
  H      -4.230699     -1.317164      6.988853
  H      -6.127570     -0.486031      8.096323
  H      -4.737937      0.268015      8.937227
  H      -6.574287      6.034503      7.827805
  H     -10.491993      6.153565      5.487870
  H     -12.018856      4.432575      4.493645
  H     -11.457320      2.013339      4.694277
  H      -9.380609      1.287672      5.825172
  N      -2.684425      2.041094      3.371494
  H      -3.104577      2.846251      2.913889
97
Coordinates from ORCA-job orca E -6651.769671561974
  N      -2.107016      3.175194      5.973394
  Mo     -2.296561      1.381215      5.179340
  N      -3.114676      0.454571      6.777580
  C      -2.184209      0.039994      7.824291
  C      -1.136157      1.083133      8.112066
  N      -0.358589      1.454450      6.921835
  C       0.103941      2.855705      6.932559
  C      -0.775075      3.718542      5.969379
  C       0.636052      0.478444      6.455573
  C       0.468588      0.366270      4.937060
  N      -0.919731      0.071830      4.671108
  H      -0.352528      3.665527      4.953537
  H      -0.740476      4.780766      6.273378
  H       1.155816      2.902109      6.615717
  H       0.055076      3.250438      7.959869
  H       1.129602     -0.409836      4.513191
  H       0.764602      1.325333      4.474367
  H       0.422066     -0.495336      6.920247
  H       1.655169      0.784958      6.747144
  H      -2.711037     -0.156224      8.777179
  H      -1.701565     -0.921220      7.539851
  H      -1.647062      1.991465      8.459602
  H      -0.469653      0.740003      8.928466
  C      -3.119267      3.825803      6.774640
  C      -3.640992      5.144160      6.211260
  O      -4.675541      4.887378      5.222316
  C      -4.398474      5.072271      3.918135
  O      -3.317442      5.412403      3.465369
  C      -5.630454      4.797447      3.079973
  N      -6.507965      3.956766      3.608141
  C      -7.640500      3.703841      2.892763
  N      -7.977760      4.220653      1.727614
  C      -7.079046      5.073170      1.158635
  C      -7.390700      5.631349     -0.104823
  C      -6.512247      6.507103     -0.705979
  C      -5.301630      6.863090     -0.063692
  C      -4.963694      6.333335      1.166350
  C      -5.837930      5.414312      1.806276
  C      -1.307197     -1.227243      4.160171
  C      -1.685970     -1.213039      2.661330
  O      -2.222819      0.015512      2.127911
  C      -3.236624      0.692427      2.862842
  O      -3.590308      0.098740      4.028439
  C      -4.282647      1.191198      1.849811
  N      -5.558129      0.921749      2.085705
  C      -6.464772      1.408891      1.195375
  N      -6.232900      2.120877      0.107053
  C      -4.924903      2.420599     -0.148196
  C      -4.609932      3.222253     -1.275654
  C      -3.298025      3.561577     -1.539670
  C      -2.257554      3.109972     -0.692426
  C      -2.534200      2.324734      0.408743
  C      -3.872481      1.958197      0.708321
  C      -4.392837     -0.228022      6.840396
  C      -5.287012      0.220463      7.989327
  O      -5.816203      1.565846      7.805127
  C      -6.961799      1.626822      7.092384
  O      -7.519914      0.645694      6.629570
  C      -7.472435      3.043411      6.948533
  N      -6.706861      3.996156      7.459499
  C      -7.134875      5.279639      7.310325
  N      -8.222525      5.696373      6.692830
  C      -9.033163      4.728250      6.173681
  C     -10.215233      5.132718      5.505443
  C     -11.069502      4.185487      4.981842
  C     -10.771933      2.807185      5.113585
  C      -9.623384      2.380574      5.750273
  C      -8.712095      3.329728      6.290624
  H      -2.719774      4.039999      7.791290
  H      -3.980705      3.159049      6.924106
  H      -2.849048      5.760110      5.765636
  H      -4.147938      5.709644      7.005908
  H      -8.333982      2.991753      3.344320
  H      -8.332596      5.341111     -0.571940
  H      -6.748879      6.933363     -1.683093
  H      -4.624018      7.566153     -0.551883
  H      -4.030405      6.612243      1.651697
  H      -2.147548     -1.617212      4.749869
  H      -0.463801     -1.934616      4.282333
  H      -2.389568     -2.040935      2.459338
  H      -0.790262     -1.370618      2.041510
  H      -7.513270      1.186887      1.412164
  H      -5.436458      3.567223     -1.897171
  H      -3.057452      4.187498     -2.401712
  H      -1.224877      3.390126     -0.910007
  H      -1.734837      1.980633      1.064754
  H      -4.907435     -0.115330      5.878770
  H      -4.244557     -1.320971      6.991153
  H      -6.128746     -0.475973      8.103433
  H      -4.735536      0.280188      8.936716
  H      -6.493459      6.049190      7.751810
  H     -10.415952      6.201999      5.426398
  H     -11.978979      4.494922      4.463469
  H     -11.460303      2.069008      4.697585
  H      -9.394631      1.321757      5.832204
  N      -2.686548      2.056450      3.380509
  H      -3.102879      2.871056      2.935691
97
Coordinates from ORCA-job orca E -6651.770793570312
  N      -2.082329      3.183496      5.968370
  Mo     -2.290122      1.385872      5.189725
  N      -3.103942      0.461370      6.791820
  C      -2.171275      0.048464      7.836672
  C      -1.115985      1.090492      8.111380
  N      -0.345886      1.450832      6.911664
  C       0.130357      2.848035      6.917522
  C      -0.746784      3.718010      5.959744
  C       0.636331      0.462731      6.443898
  C       0.460983      0.343396      4.926998
  N      -0.930877      0.062459      4.670711
  H      -0.328668      3.662669      4.942123
  H      -0.704751      4.779721      6.264706
  H       1.181528      2.884030      6.597237
  H       0.089065      3.244189      7.944257
  H       1.113491     -0.441293      4.506066
  H       0.763659      1.296192      4.455488
  H       0.411157     -0.505522      6.914024
  H       1.660771      0.757168      6.729689
  H      -2.693690     -0.139394      8.793790
  H      -1.694900     -0.917313      7.557430
  H      -1.619881      2.003417      8.456858
  H      -0.444445      0.749794      8.924499
  C      -3.091754      3.846224      6.762200
  C      -3.592936      5.171351      6.193474
  O      -4.637085      4.926294      5.211837
  C      -4.360630      5.094452      3.905309
  O      -3.273117      5.409751      3.450017
  C      -5.598025      4.835443      3.068361
  N      -6.498629      4.025308      3.606859
  C      -7.635015      3.792309      2.893533
  N      -7.960198      4.305041      1.724223
  C      -7.041686      5.129136      1.146450
  C      -7.343327      5.685217     -0.119948
  C      -6.445738      6.533281     -0.730702
  C      -5.223611      6.860345     -0.096936
  C      -4.893481      6.329993      1.134414
  C      -5.790246      5.442027      1.786976
  C      -1.337160     -1.235366      4.168584
  C      -1.728276     -1.220136      2.672554
  O      -2.241935      0.019345      2.143820
  C      -3.246174      0.716971      2.880066
  O      -3.605124      0.125836      4.045554
  C      -4.292137      1.225092      1.872491
  N      -5.567632      0.964522      2.113835
  C      -6.474309      1.453875      1.225684
  N      -6.242482      2.162635      0.136464
  C      -4.932690      2.449103     -0.127556
  C      -4.616650      3.238771     -1.262617
  C      -3.303780      3.560413     -1.539427
  C      -2.262338      3.101502     -0.699167
  C      -2.539345      2.326691      0.409059
  C      -3.879912      1.980989      0.724024
  C      -4.381841     -0.220770      6.861603
  C      -5.279373      0.240044      8.004046
  O      -5.827186      1.574390      7.798544
  C      -6.973396      1.609313      7.084764
  O      -7.518354      0.614748      6.634684
  C      -7.507565      3.015513      6.930891
  N      -6.748134      3.986657      7.416583
  C      -7.198974      5.260025      7.261881
  N      -8.305053      5.651936      6.662671
  C      -9.109620      4.665622      6.169753
  C     -10.311852      5.043835      5.523127
  C     -11.159461      4.078253      5.024093
  C     -10.834727      2.707170      5.158895
  C      -9.667122      2.305740      5.776505
  C      -8.762809      3.274548      6.291889
  H      -2.696782      4.054889      7.781242
  H      -3.962582      3.190686      6.908449
  H      -2.793074      5.772301      5.740934
  H      -4.085430      5.748686      6.987743
  H      -8.343674      3.098409      3.349677
  H      -8.294092      5.416052     -0.581175
  H      -6.675566      6.959177     -1.709397
  H      -4.528686      7.539550     -0.594149
  H      -3.949101      6.584444      1.611564
  H      -2.179289     -1.610540      4.764856
  H      -0.503539     -1.954436      4.288000
  H      -2.447829     -2.036144      2.479112
  H      -0.840687     -1.395431      2.046028
  H      -7.522990      1.234334      1.444648
  H      -5.442149      3.588049     -1.882579
  H      -3.062951      4.176506     -2.408232
  H      -1.228288      3.366035     -0.928491
  H      -1.738148      1.974327      1.057390
  H      -4.895882     -0.123250      5.897678
  H      -4.232769     -1.311042      7.027326
  H      -6.113091     -0.463518      8.131115
  H      -4.727062      0.322982      8.949146
  H      -6.562309      6.044545      7.682638
  H     -10.532614      6.108696      5.439978
  H     -12.084401      4.367740      4.522121
  H     -11.517722      1.953903      4.761981
  H      -9.418669      1.251749      5.861770
  N      -2.681946      2.060045      3.388178
  H      -3.081337      2.880894      2.940175
97
Coordinates from ORCA-job orca E -6651.772759712226
  N      -2.053579      3.188778      5.962825
  Mo     -2.281153      1.384939      5.206872
  N      -3.091176      0.465438      6.811413
  C      -2.158260      0.054014      7.855942
  C      -1.094499      1.094486      8.115850
  N      -0.333568      1.441209      6.904563
  C       0.159876      2.833404      6.903890
  C      -0.713172      3.711329      5.950603
  C       0.636076      0.439503      6.437923
  C       0.454160      0.311946      4.922610
  N      -0.942006      0.047737      4.676482
  H      -0.298761      3.652251      4.931534
  H      -0.662215      4.772454      6.255978
  H       1.209901      2.856254      6.579170
  H       0.127735      3.232285      7.929516
  H       1.096293     -0.483306      4.506013
  H       0.765416      1.257343      4.441529
  H       0.399245     -0.522602      6.914064
  H       1.665869      0.721134      6.717837
  H      -2.677863     -0.122813      8.816866
  H      -1.689770     -0.917443      7.583718
  H      -1.590727      2.012749      8.457794
  H      -0.417653      0.757165      8.925742
  C      -3.061151      3.871360      6.742660
  C      -3.540815      5.201273      6.163122
  O      -4.599423      4.968093      5.194891
  C      -4.330439      5.115095      3.884589
  O      -3.240038      5.406456      3.420150
  C      -5.577707      4.872641      3.056474
  N      -6.497436      4.090372      3.605122
  C      -7.638378      3.877180      2.895355
  N      -7.956729      4.391038      1.725124
  C      -7.022213      5.190558      1.140117
  C      -7.317962      5.751423     -0.125343
  C      -6.403887      6.574863     -0.744054
  C      -5.168734      6.868986     -0.120914
  C      -4.843183      6.331739      1.107906
  C      -5.759680      5.472593      1.771031
  C      -1.367896     -1.247916      4.180597
  C      -1.774268     -1.228466      2.687786
  O      -2.261358      0.023002      2.166107
  C      -3.255781      0.743650      2.904932
  O      -3.619718      0.150706      4.069615
  C      -4.301875      1.250742      1.896404
  N      -5.577631      0.998565      2.141724
  C      -6.484143      1.494195      1.257011
  N      -6.252136      2.203739      0.169679
  C      -4.940274      2.478727     -0.100345
  C      -4.623029      3.263687     -1.237602
  C      -3.309329      3.570725     -1.523922
  C      -2.267727      3.102107     -0.691229
  C      -2.545909      2.332048      0.419993
  C      -3.888039      2.002419      0.745156
  C      -4.369073     -0.216136      6.887267
  C      -5.270663      0.262387      8.020726
  O      -5.833034      1.585210      7.788034
  C      -6.977637      1.593122      7.070637
  O      -7.508932      0.584345      6.635736
  C      -7.531720      2.988958      6.897594
  N      -6.776367      3.980205      7.348451
  C      -7.246197      5.242888      7.178291
  N      -8.370243      5.608125      6.596783
  C      -9.170769      4.602040      6.140001
  C     -10.392380      4.951229      5.514279
  C     -11.235757      3.965509      5.050023
  C     -10.887500      2.602366      5.199185
  C      -9.701725      2.228556      5.798841
  C      -8.801904      3.218976      6.278419
  H      -2.672492      4.077827      7.763990
  H      -3.943032      3.229779      6.884563
  H      -2.733003      5.781337      5.697375
  H      -4.013108      5.796384      6.955840
  H      -8.360172      3.199848      3.355192
  H      -8.278216      5.505475     -0.579250
  H      -6.629999      7.005554     -1.721280
  H      -4.458580      7.526478     -0.625377
  H      -3.887328      6.558598      1.575773
  H      -2.211598     -1.608534      4.783164
  H      -0.544199     -1.978477      4.295552
  H      -2.512120     -2.030375      2.504966
  H      -0.896848     -1.423706      2.053058
  H      -7.533446      1.279599      1.478920
  H      -5.446782      3.620351     -1.855094
  H      -3.068205      4.182334     -2.395549
  H      -1.232647      3.353789     -0.929129
  H      -1.743702      1.969385      1.060153
  H      -4.882142     -0.134800      5.921107
  H      -4.219546     -1.302883      7.070401
  H      -6.097525     -0.446341      8.163047
  H      -4.717746      0.371754      8.962633
  H      -6.612952      6.043670      7.571345
  H     -10.630581      6.011066      5.418370
  H     -12.175554      4.232995      4.564079
  H     -11.567012      1.832638      4.829326
  H      -9.435946      1.179905      5.895931
  N      -2.670951      2.058610      3.402571
  H      -3.043692      2.891995      2.954953
97
Coordinates from ORCA-job orca E -6651.775565069299
  N      -2.029455      3.192027      5.960030
  Mo     -2.271098      1.381340      5.225623
  N      -3.083457      0.467207      6.826258
  C      -2.155377      0.053808      7.873977
  C      -1.085286      1.091697      8.127199
  N      -0.329302      1.428246      6.908667
  C       0.180038      2.815859      6.905009
  C      -0.683661      3.701442      5.951266
  C       0.632753      0.416516      6.446585
  C       0.454223      0.287543      4.931218
  N      -0.944947      0.039883      4.684486
  H      -0.267238      3.638993      4.933062
  H      -0.624870      4.761846      6.257380
  H       1.229882      2.826547      6.579616
  H       0.152622      3.216744      7.929619
  H       1.088147     -0.516092      4.518871
  H       0.776587      1.228054      4.447730
  H       0.385069     -0.542052      6.923564
  H       1.665218      0.687271      6.727677
  H      -2.677804     -0.114976      8.834888
  H      -1.693501     -0.921993      7.607032
  H      -1.576298      2.013988      8.465436
  H      -0.406925      0.756128      8.936239
  C      -3.036084      3.896761      6.722606
  C      -3.498662      5.225766      6.124540
  O      -4.570808      4.996879      5.171084
  C      -4.310534      5.114983      3.856681
  O      -3.217337      5.374008      3.379408
  C      -5.568692      4.885794      3.041114
  N      -6.503875      4.130955      3.602360
  C      -7.650164      3.934925      2.898051
  N      -7.964482      4.448082      1.726452
  C      -7.016051      5.222260      1.131307
  C      -7.307206      5.785652     -0.134075
  C      -6.377659      6.582629     -0.763617
  C      -5.129599      6.845144     -0.152769
  C      -4.808589      6.304437      1.075004
  C      -5.742946      5.475638      1.750760
  C      -1.381107     -1.251202      4.179432
  C      -1.798518     -1.217763      2.689023
  O      -2.267011      0.043634      2.180638
  C      -3.257638      0.778316      2.925912
  O      -3.623059      0.170853      4.085869
  C      -4.306883      1.269021      1.910468
  N      -5.580667      1.009113      2.155112
  C      -6.490722      1.505360      1.273952
  N      -6.263876      2.222146      0.191605
  C      -4.952745      2.503044     -0.078751
  C      -4.641227      3.292597     -1.213579
  C      -3.329795      3.605775     -1.501942
  C      -2.284864      3.138943     -0.673745
  C      -2.557888      2.364255      0.435583
  C      -3.897951      2.029449      0.762878
  C      -4.361530     -0.215539      6.900374
  C      -5.266506      0.271777      8.028977
  O      -5.838804      1.586597      7.781808
  C      -6.983073      1.578402      7.063710
  O      -7.503288      0.562117      6.632726
  C      -7.547292      2.968780      6.879232
  N      -6.793540      3.970417      7.309340
  C      -7.271158      5.227147      7.129239
  N      -8.403754      5.579056      6.556417
  C      -9.203059      4.563053      6.121666
  C     -10.434049      4.897170      5.506574
  C     -11.276837      3.901372      5.064602
  C     -10.919480      2.542460      5.226467
  C      -9.725090      2.182727      5.817113
  C      -8.825311      3.184170      6.272179
  H      -2.653340      4.107855      7.744561
  H      -3.926940      3.267346      6.861713
  H      -2.684141      5.782094      5.641790
  H      -3.951656      5.843477      6.910854
  H      -8.384282      3.276619      3.364767
  H      -8.276787      5.562185     -0.579160
  H      -6.600787      7.015567     -1.740262
  H      -4.405578      7.479785     -0.666251
  H      -3.842537      6.504785      1.532973
  H      -2.225425     -1.609099      4.782366
  H      -0.562078     -1.987525      4.285952
  H      -2.548495     -2.009379      2.510285
  H      -0.928317     -1.423435      2.047744
  H      -7.539166      1.289733      1.499632
  H      -5.466520      3.647810     -1.829557
  H      -3.093504      4.220649     -2.372294
  H      -1.251485      3.394128     -0.914130
  H      -1.752672      1.999753      1.069739
  H      -4.873083     -0.139368      5.932961
  H      -4.211067     -1.300264      7.089927
  H      -6.087503     -0.441630      8.181605
  H      -4.711909      0.398356      8.967582
  H      -6.638865      6.035953      7.505706
  H     -10.679422      5.954210      5.400725
  H     -12.223835      4.157561      4.587097
  H     -11.598864      1.764527      4.874606
  H      -9.452287      1.136985      5.924372
  N      -2.664154      2.057923      3.421229
  H      -3.020955      2.908101      2.992013
97
Coordinates from ORCA-job orca E -6651.778814325581
  N      -1.996485      3.187758      5.954704
  Mo     -2.251542      1.367466      5.245672
  N      -3.079602      0.468780      6.839588
  C      -2.164418      0.051431      7.897195
  C      -1.086594      1.082790      8.149383
  N      -0.327983      1.405032      6.927524
  C       0.200808      2.786447      6.921370
  C      -0.643384      3.678769      5.957536
  C       0.627519      0.380770      6.478593
  C       0.467801      0.254241      4.961448
  N      -0.932888      0.026935      4.697267
  H      -0.217570      3.607982      4.943557
  H      -0.575045      4.739223      6.261288
  H       1.252667      2.781826      6.602845
  H       0.171426      3.192245      7.943609
  H       1.095080     -0.558571      4.558087
  H       0.809177      1.189927      4.481538
  H       0.361768     -0.574328      6.951967
  H       1.660589      0.636975      6.771330
  H      -2.696334     -0.107130      8.854528
  H      -1.710570     -0.929962      7.638450
  H      -1.571453      2.011016      8.479982
  H      -0.412891      0.747511      8.962074
  C      -3.000570      3.916957      6.698540
  C      -3.453222      5.238929      6.074753
  O      -4.540779      5.002925      5.142012
  C      -4.297882      5.098156      3.822964
  O      -3.209503      5.346899      3.328855
  C      -5.566309      4.863969      3.025587
  N      -6.492762      4.103229      3.593765
  C      -7.644434      3.906766      2.900660
  N      -7.976617      4.430091      1.738432
  C      -7.039153      5.213181      1.138842
  C      -7.349740      5.793383     -0.114321
  C      -6.430222      6.597943     -0.748283
  C      -5.171143      6.848779     -0.155974
  C      -4.831471      6.291646      1.058640
  C      -5.757543      5.459774      1.741115
  C      -1.371258     -1.255572      4.164516
  C      -1.791287     -1.196891      2.674818
  O      -2.252807      0.072709      2.189166
  C      -3.246241      0.807334      2.947383
  O      -3.605031      0.172834      4.098335
  C      -4.304475      1.268680      1.927032
  N      -5.570898      0.970642      2.163198
  C      -6.490990      1.450181      1.282408
  N      -6.279807      2.181741      0.208185
  C      -4.974651      2.499861     -0.054021
  C      -4.680068      3.302790     -1.183038
  C      -3.376717      3.653120     -1.463943
  C      -2.323339      3.211154     -0.634135
  C      -2.580260      2.423228      0.469728
  C      -3.912083      2.052125      0.789432
  C      -4.360422     -0.211860      6.904147
  C      -5.273041      0.284494      8.024698
  O      -5.844266      1.595941      7.765073
  C      -6.984815      1.584641      7.040987
  O      -7.502867      0.566968      6.610407
  C      -7.549903      2.974355      6.856002
  N      -6.797850      3.976834      7.287339
  C      -7.272467      5.232385      7.104587
  N      -8.401730      5.584840      6.525549
  C      -9.199348      4.569016      6.089112
  C     -10.426343      4.902510      5.466038
  C     -11.268138      3.906869      5.023073
  C     -10.914966      2.548237      5.192554
  C      -9.724704      2.188596      5.791034
  C      -8.825291      3.190193      6.245207
  H      -2.620119      4.141270      7.717642
  H      -3.897703      3.297309      6.841168
  H      -2.636634      5.770807      5.568263
  H      -3.886254      5.882331      6.851388
  H      -8.370647      3.241297      3.369088
  H      -8.326287      5.575867     -0.546471
  H      -6.668937      7.043988     -1.715039
  H      -4.453234      7.486412     -0.673862
  H      -3.856187      6.479661      1.501135
  H      -2.217660     -1.621968      4.759092
  H      -0.553429     -1.993957      4.259208
  H      -2.544224     -1.984310      2.489508
  H      -0.922914     -1.398606      2.029818
  H      -7.534395      1.207220      1.504506
  H      -5.510581      3.639311     -1.802014
  H      -3.154018      4.278394     -2.330181
  H      -1.296445      3.494492     -0.869644
  H      -1.767817      2.073845      1.102310
  H      -4.865914     -0.133341      5.933671
  H      -4.213810     -1.295910      7.095256
  H      -6.093117     -0.429246      8.180345
  H      -4.721339      0.421654      8.963344
  H      -6.641551      6.040820      7.483156
  H     -10.669198      5.959440      5.355315
  H     -12.211952      4.162952      4.539703
  H     -11.593994      1.770286      4.840686
  H      -9.454177      1.142861      5.903954
  N      -2.648179      2.060153      3.444217
  H      -2.991692      2.931147      3.046210
97
Coordinates from ORCA-job orca E -6651.781517206364
  N      -1.968608      3.185249      5.950741
  Mo     -2.234597      1.355302      5.264439
  N      -3.080929      0.467163      6.849706
  C      -2.179277      0.047318      7.918246
  C      -1.097151      1.074485      8.172109
  N      -0.334308      1.385321      6.948770
  C       0.212952      2.760473      6.943345
  C      -0.609511      3.659200      5.968413
  C       0.616792      0.350165      6.514532
  C       0.481269      0.227112      4.995672
  N      -0.919128      0.018153      4.708011
  H      -0.172115      3.581442      4.959666
  H      -0.533227      4.719359      6.271139
  H       1.267820      2.741146      6.635692
  H       0.177887      3.169878      7.963721
  H       1.104037     -0.594153      4.603532
  H       0.843095      1.158003      4.521110
  H       0.331531     -0.602143      6.981566
  H       1.648444      0.592407      6.824011
  H      -2.720998     -0.103178      8.871179
  H      -1.730239     -0.938143      7.667902
  H      -1.578372      2.007153      8.495290
  H      -0.428113      0.740184      8.988660
  C      -2.970289      3.933067      6.679140
  C      -3.414324      5.247607      6.031886
  O      -4.515566      5.004576      5.118136
  C      -4.288501      5.078573      3.795492
  O      -3.204749      5.316159      3.285190
  C      -5.565170      4.833561      3.015984
  N      -6.477296      4.062410      3.593246
  C      -7.634581      3.857997      2.914050
  N      -7.989159      4.387957      1.761322
  C      -7.067650      5.183975      1.154078
  C      -7.401962      5.774426     -0.088323
  C      -6.497097      6.588551     -0.730761
  C      -5.228062      6.837160     -0.159350
  C      -4.865674      6.270579      1.043817
  C      -5.777976      5.432405      1.736651
  C      -1.355524     -1.254454      4.144079
  C      -1.774739     -1.169944      2.654732
  O      -2.230091      0.106785      2.190822
  C      -3.229904      0.836523      2.960220
  O      -3.582151      0.176775      4.101191
  C      -4.295367      1.271807      1.937700
  N      -5.551451      0.926997      2.161702
  C      -6.481877      1.382356      1.278461
  N      -6.289205      2.131030      0.213674
  C      -4.993123      2.495349     -0.037068
  C      -4.718735      3.313924     -1.159177
  C      -3.426108      3.708358     -1.430010
  C      -2.363496      3.295314     -0.597759
  C      -2.600889      2.492530      0.499802
  C      -3.922157      2.079222      0.810642
  C      -4.363369     -0.212912      6.900497
  C      -5.285165      0.284322      8.014204
  O      -5.851788      1.595572      7.749649
  C      -6.990414      1.588780      7.023059
  O      -7.511032      0.573964      6.589023
  C      -7.546147      2.982114      6.837416
  N      -6.788951      3.979548      7.272033
  C      -7.250653      5.237795      7.085360
  N      -8.372263      5.599468      6.496876
  C      -9.175633      4.589897      6.057400
  C     -10.394668      4.932387      5.423566
  C     -11.243041      3.943476      4.978931
  C     -10.905412      2.582363      5.157605
  C      -9.722897      2.213653      5.765598
  C      -8.816497      3.208207      6.220561
  H      -2.591457      4.170610      7.695248
  H      -3.871846      3.320661      6.827040
  H      -2.596801      5.756298      5.503539
  H      -3.829014      5.914284      6.798771
  H      -8.347601      3.180795      3.386406
  H      -8.384691      5.555977     -0.505605
  H      -6.754681      7.042794     -1.688696
  H      -4.520376      7.479832     -0.684838
  H      -3.881846      6.453585      1.468831
  H      -2.203852     -1.632853      4.728311
  H      -0.537062     -1.992890      4.227096
  H      -2.529163     -1.953890      2.460005
  H      -0.906563     -1.366019      2.007566
  H      -7.517500      1.102432      1.492596
  H      -5.554873      3.626935     -1.782911
  H      -3.219350      4.345351     -2.291538
  H      -1.345020      3.611794     -0.826972
  H      -1.780256      2.162083      1.131700
  H      -4.861442     -0.127356      5.926671
  H      -4.220075     -1.297596      7.087237
  H      -6.106252     -0.429331      8.164791
  H      -4.739348      0.423435      8.955948
  H      -6.615110      6.041134      7.466928
  H     -10.626123      5.991152      5.306825
  H     -12.180620      4.206836      4.487605
  H     -11.589860      1.809615      4.805078
  H      -9.463520      1.165830      5.885270
  N      -2.633120      2.070743      3.469521
  H      -2.968773      2.957546      3.100539
97
Coordinates from ORCA-job orca E -6651.783010152623
  N      -1.953843      3.181064      5.943046
  Mo     -2.227574      1.342291      5.278346
  N      -3.080674      0.463669      6.861736
  C      -2.186121      0.047730      7.938012
  C      -1.102020      1.074316      8.187070
  N      -0.340085      1.374190      6.959767
  C       0.219103      2.745307      6.949206
  C      -0.591193      3.644364      5.965551
  C       0.608460      0.331410      6.537080
  C       0.487455      0.207499      5.017718
  N      -0.912780      0.008616      4.716885
  H      -0.148598      3.558750      4.959575
  H      -0.509237      4.705251      6.263908
  H       1.275161      2.715515      6.646678
  H       0.182130      3.160398      7.967095
  H       1.107063     -0.619696      4.633844
  H       0.861396      1.134482      4.544666
  H       0.311485     -0.618304      7.001776
  H       1.638840      0.566149      6.856457
  H      -2.732864     -0.093786      8.889247
  H      -1.739599     -0.940856      7.696611
  H      -1.581326      2.010304      8.503324
  H      -0.433368      0.744178      9.005316
  C      -2.951447      3.939302      6.666285
  C      -3.390373      5.252964      6.012252
  O      -4.500020      5.010526      5.109215
  C      -4.285035      5.089050      3.785040
  O      -3.207506      5.338107      3.266493
  C      -5.564457      4.832555      3.015361
  N      -6.453566      4.031126      3.587146
  C      -7.611816      3.813039      2.915280
  N      -7.990887      4.358288      1.777555
  C      -7.094008      5.186879      1.176957
  C      -7.455036      5.795923     -0.048955
  C      -6.574518      6.640928     -0.685117
  C      -5.303234      6.901943     -0.124512
  C      -4.915090      6.318353      1.062226
  C      -5.802962      5.450041      1.749565
  C      -1.346832     -1.259379      4.137293
  C      -1.766992     -1.162036      2.648551
  O      -2.219290      0.117730      2.196755
  C      -3.223422      0.843635      2.973644
  O      -3.571712      0.169239      4.108541
  C      -4.293227      1.261145      1.950653
  N      -5.543308      0.892118      2.168009
  C      -6.477375      1.329270      1.278992
  N      -6.292919      2.080493      0.214881
  C      -5.001671      2.467106     -0.030213
  C      -4.734923      3.285885     -1.153767
  C      -3.447146      3.698429     -1.420607
  C      -2.381767      3.303316     -0.583567
  C      -2.611975      2.501379      0.516056
  C      -3.928519      2.071987      0.823963
  C      -4.363705     -0.216408      6.908540
  C      -5.290846      0.287827      8.015165
  O      -5.851047      1.598826      7.740458
  C      -6.986132      1.593448      7.008776
  O      -7.508824      0.578967      6.576556
  C      -7.534437      2.988453      6.815289
  N      -6.774534      3.984348      7.249238
  C      -7.226542      5.243631      7.051929
  N      -8.341262      5.608836      6.452253
  C      -9.147516      4.601618      6.013241
  C     -10.358766      4.947128      5.366129
  C     -11.209809      3.960642      4.921555
  C     -10.883132      2.598753      5.113361
  C      -9.708150      2.226886      5.733817
  C      -8.799158      3.218807      6.188975
  H      -2.570735      4.180851      7.680411
  H      -3.856059      3.331905      6.817465
  H      -2.573007      5.750550      5.473302
  H      -3.793412      5.929076      6.777149
  H      -8.304081      3.109403      3.380145
  H      -8.438144      5.565963     -0.459064
  H      -6.852942      7.109677     -1.630085
  H      -4.614035      7.567725     -0.645690
  H      -3.928573      6.509206      1.477544
  H      -2.195407     -1.644656      4.716757
  H      -0.526951     -1.996487      4.213812
  H      -2.522096     -1.944643      2.450376
  H      -0.899462     -1.355370      1.999527
  H      -7.508271      1.028869      1.487687
  H      -5.571829      3.584738     -1.783133
  H      -3.246544      4.335292     -2.283634
  H      -1.367003      3.632671     -0.810805
  H      -1.788471      2.182926      1.150599
  H      -4.857791     -0.131594      5.932564
  H      -4.221859     -1.300429      7.098290
  H      -6.114396     -0.423211      8.164667
  H      -4.749280      0.430741      8.958793
  H      -6.588559      6.045286      7.433028
  H     -10.582045      6.006478      5.239495
  H     -12.141209      4.226547      4.420058
  H     -11.569650      1.827900      4.760881
  H      -9.456442      1.178321      5.863221
  N      -2.632229      2.068157      3.484682
  H      -2.966181      2.962059      3.131548
97
Coordinates from ORCA-job orca E -6651.784912167707
  N      -1.933417      3.178732      5.935875
  Mo     -2.213048      1.329402      5.293131
  N      -3.083660      0.457959      6.867729
  C      -2.202679      0.044557      7.956557
  C      -1.117650      1.071139      8.206250
  N      -0.351607      1.360819      6.977599
  C       0.223142      2.726419      6.967936
  C      -0.566769      3.628562      5.972770
  C       0.595748      0.309201      6.571706
  C       0.501015      0.186165      5.051286
  N      -0.896910      0.000506      4.726119
  H      -0.112719      3.536292      4.972259
  H      -0.479469      4.689457      6.269483
  H       1.282337      2.683614      6.678198
  H       0.178236      3.145390      7.983782
  H       1.118288     -0.648406      4.680559
  H       0.893324      1.108187      4.582904
  H       0.280819     -0.637804      7.029717
  H       1.622388      0.533492      6.910311
  H      -2.759189     -0.088245      8.903153
  H      -1.757813     -0.947227      7.726501
  H      -1.596362      2.010323      8.513780
  H      -0.452195      0.745221      9.028435
  C      -2.929233      3.948938      6.648375
  C      -3.359833      5.257894      5.977441
  O      -4.481143      5.013516      5.089676
  C      -4.277926      5.074771      3.763253
  O      -3.204799      5.317543      3.232172
  C      -5.562721      4.808428      3.007111
  N      -6.439535      3.999758      3.587526
  C      -7.600904      3.770982      2.926311
  N      -7.996998      4.316210      1.794279
  C      -7.112608      5.152304      1.184825
  C      -7.490395      5.760328     -0.036726
  C      -6.619871      6.606841     -0.684421
  C      -5.341725      6.869985     -0.140617
  C      -4.938088      6.289040      1.042034
  C      -5.816474      5.421324      1.742162
  C      -1.324632     -1.258155      4.117950
  C      -1.741899     -1.138185      2.629173
  O      -2.190574      0.146459      2.195255
  C      -3.205587      0.860900      2.979749
  O      -3.546367      0.165982      4.105794
  C      -4.282382      1.257430      1.958927
  N      -5.519352      0.842662      2.166470
  C      -6.465254      1.259533      1.280232
  N      -6.304314      2.034915      0.230366
  C      -5.025933      2.469245     -0.004816
  C      -4.785132      3.314807     -1.113927
  C      -3.510979      3.771902     -1.372779
  C      -2.433436      3.395801     -0.542722
  C      -2.638516      2.569837      0.544084
  C      -3.941632      2.096486      0.845292
  C      -4.366751     -0.223727      6.898304
  C      -5.306973      0.276850      7.995774
  O      -5.858812      1.590166      7.719359
  C      -6.990122      1.594958      6.982851
  O      -7.521156      0.586078      6.548105
  C      -7.526994      2.995383      6.795709
  N      -6.757541      3.983506      7.231284
  C      -7.194761      5.246895      7.033332
  N      -8.303627      5.624507      6.429975
  C      -9.120270      4.626058      5.990407
  C     -10.325581      4.984006      5.338626
  C     -11.187305      4.006808      4.894585
  C     -10.878274      2.641684      5.091795
  C      -9.709159      2.257609      5.715746
  C      -8.789105      3.239677      6.169591
  H      -2.550292      4.200092      7.660653
  H      -3.837166      3.346868      6.803815
  H      -2.541873      5.734816      5.421064
  H      -3.745656      5.952443      6.734560
  H      -8.281971      3.059225      3.396324
  H      -8.477534      5.526508     -0.435023
  H      -6.911244      7.074483     -1.626031
  H      -4.659553      7.535174     -0.671765
  H      -3.945364      6.479244      1.443037
  H      -2.174400     -1.657077      4.686544
  H      -0.502032     -1.992720      4.184938
  H      -2.496860     -1.918590      2.421013
  H      -0.873418     -1.325159      1.979258
  H      -7.485206      0.919321      1.481661
  H      -5.629738      3.597183     -1.741017
  H      -3.330631      4.428475     -2.225503
  H      -1.429273      3.759231     -0.765085
  H      -1.804583      2.265288      1.171893
  H      -4.850881     -0.132411      5.917688
  H      -4.226568     -1.308504      7.083214
  H      -6.133570     -0.433407      8.131638
  H      -4.776759      0.415243      8.946564
  H      -6.548626      6.041441      7.415783
  H     -10.535630      6.045688      5.208495
  H     -12.113924      4.282648      4.389545
  H     -11.573332      1.878071      4.740258
  H      -9.470212      1.206415      5.848762
  N      -2.613084      2.078179      3.505244
  H      -2.937495      2.982032      3.170303
97
Coordinates from ORCA-job orca E -6651.786595145090
  N      -1.921771      3.176597      5.927730
  Mo     -2.206488      1.314558      5.312537
  N      -3.085928      0.447922      6.880877
  C      -2.215877      0.043136      7.982257
  C      -1.132150      1.073171      8.226744
  N      -0.367857      1.352062      6.993133
  C       0.221054      2.712960      6.980286
  C      -0.551745      3.614169      5.973525
  C       0.580259      0.293413      6.603730
  C       0.509845      0.171078      5.082918
  N      -0.885633     -0.004567      4.735867
  H      -0.089188      3.512904      4.977583
  H      -0.459007      4.675957      6.265110
  H       1.282366      2.657373      6.700663
  H       0.170380      3.137661      7.993386
  H       1.124870     -0.670037      4.724221
  H       0.918183      1.088624      4.618983
  H       0.250477     -0.651616      7.055114
  H       1.602101      0.510557      6.960976
  H      -2.780583     -0.078322      8.925197
  H      -1.770995     -0.951501      7.766422
  H      -1.611888      2.014711      8.525285
  H      -0.465356      0.755095      9.050471
  C      -2.914807      3.958281      6.630865
  C      -3.335244      5.263888      5.946090
  O      -4.464539      5.019921      5.068311
  C      -4.268851      5.072287      3.740869
  O      -3.198880      5.311194      3.201085
  C      -5.556455      4.798499      2.993750
  N      -6.414198      3.967447      3.570505
  C      -7.577285      3.729130      2.916681
  N      -7.994559      4.287815      1.798798
  C      -7.129359      5.147292      1.193344
  C      -7.528654      5.769125     -0.014549
  C      -6.675230      6.634438     -0.660273
  C      -5.393287      6.903565     -0.128146
  C      -4.969785      6.311341      1.041886
  C      -5.830743      5.424901      1.739939
  C      -1.304177     -1.255951      4.103231
  C      -1.723803     -1.117061      2.616091
  O      -2.169881      0.170857      2.198528
  C      -3.196227      0.873256      2.991112
  O      -3.529182      0.158901      4.108762
  C      -4.279392      1.245475      1.971458
  N      -5.503676      0.791054      2.170011
  C      -6.457209      1.182017      1.279977
  N      -6.315270      1.969634      0.236633
  C      -5.049532      2.444925      0.010812
  C      -4.828890      3.304551     -1.091616
  C      -3.566919      3.797922     -1.343228
  C      -2.481249      3.444406     -0.513659
  C      -2.666902      2.606871      0.567648
  C      -3.958273      2.099069      0.863565
  C      -4.367551     -0.237969      6.899859
  C      -5.318576      0.260663      7.988482
  O      -5.860672      1.576571      7.708702
  C      -6.988736      1.589971      6.968497
  O      -7.524709      0.586211      6.528592
  C      -7.510335      2.995985      6.776568
  N      -6.730236      3.977717      7.208144
  C      -7.150243      5.244680      6.999701
  N      -8.251534      5.632335      6.388175
  C      -9.079678      4.641123      5.953862
  C     -10.277452      5.008828      5.293187
  C     -11.150732      4.039325      4.855165
  C     -10.861959      2.672003      5.067758
  C      -9.700334      2.278321      5.699517
  C      -8.768296      3.252076      6.146749
  H      -2.537507      4.217119      7.641824
  H      -3.826440      3.362171      6.789395
  H      -2.515110      5.721488      5.377108
  H      -3.706636      5.974521      6.695548
  H      -8.241073      2.997048      3.380847
  H      -8.517508      5.528928     -0.405012
  H      -6.983007      7.112313     -1.591493
  H      -4.724176      7.582721     -0.658311
  H      -3.973381      6.504562      1.432695
  H      -2.151504     -1.670751      4.664379
  H      -0.475591     -1.984244      4.159374
  H      -2.479411     -1.895744      2.402529
  H      -0.856548     -1.299596      1.962875
  H      -7.466120      0.806306      1.473872
  H      -5.678009      3.568422     -1.720793
  H      -3.402558      4.465053     -2.191037
  H      -1.486331      3.834801     -0.731923
  H      -1.825756      2.318941      1.194085
  H      -4.843870     -0.143570      5.915567
  H      -4.225944     -1.322747      7.082694
  H      -6.148822     -0.447610      8.112191
  H      -4.798827      0.394384      8.945809
  H      -6.494905      6.033559      7.378514
  H     -10.472412      6.072014      5.151827
  H     -12.071253      4.323011      4.343294
  H     -11.566321      1.914520      4.721464
  H      -9.476061      1.225330      5.843968
  N      -2.614327      2.079949      3.529783
  H      -2.941901      2.990202      3.216237
97
Coordinates from ORCA-job orca E -6651.787928114808
  N      -1.908230      3.172732      5.918030
  Mo     -2.197624      1.298355      5.329062
  N      -3.086806      0.440079      6.893684
  C      -2.228196      0.045952      8.008244
  C      -1.144247      1.077911      8.246140
  N      -0.380902      1.343059      7.007751
  C       0.222541      2.698759      6.990004
  C      -0.534236      3.596924      5.970883
  C       0.566481      0.275771      6.635891
  C       0.520280      0.152623      5.115046
  N      -0.872377     -0.013182      4.745750
  H      -0.064714      3.483517      4.979319
  H      -0.434741      4.660249      6.254362
  H       1.285635      2.630260      6.720288
  H       0.166639      3.131068      7.999518
  H       1.132937     -0.695286      4.769150
  H       0.944672      1.065056      4.655132
  H       0.221153     -0.666402      7.081447
  H       1.583387      0.485260      7.011315
  H      -2.801001     -0.061701      8.947770
  H      -1.784550     -0.952379      7.808785
  H      -1.623382      2.022774      8.534923
  H      -0.476849      0.767283      9.071856
  C      -2.896367      3.966563      6.614304
  C      -3.304276      5.271348      5.918492
  O      -4.441127      5.032462      5.049019
  C      -4.254896      5.082418      3.720206
  O      -3.189132      5.320176      3.171170
  C      -5.545715      4.801751      2.983035
  N      -6.383975      3.949057      3.556717
  C      -7.548784      3.700016      2.910748
  N      -7.986429      4.267703      1.805185
  C      -7.140966      5.149094      1.202837
  C      -7.561354      5.779819      0.006630
  C      -6.726459      6.664180     -0.637560
  C      -5.442796      6.944623     -0.115473
  C      -4.999401      6.345398      1.043587
  C      -5.841257      5.439487      1.739985
  C      -1.281684     -1.257076      4.089974
  C      -1.704127     -1.100555      2.604493
  O      -2.153263      0.189590      2.203075
  C      -3.189105      0.875559      3.005492
  O      -3.509274      0.145266      4.117557
  C      -4.282250      1.226334      1.992755
  N      -5.492639      0.734592      2.188019
  C      -6.456714      1.102044      1.299021
  N      -6.338571      1.902745      0.262780
  C      -5.087393      2.417606      0.041064
  C      -4.892040      3.293920     -1.052928
  C      -3.644051      3.823417     -1.301303
  C      -2.547298      3.490079     -0.477938
  C      -2.708710      2.638196      0.595971
  C      -3.986004      2.095235      0.890038
  C      -4.366043     -0.251138      6.901543
  C      -5.329916      0.246031      7.979427
  O      -5.862505      1.563911      7.693893
  C      -6.985283      1.584811      6.946601
  O      -7.525247      0.585130      6.502423
  C      -7.494347      2.994828      6.750684
  N      -6.708127      3.970910      7.184281
  C      -7.113565      5.240704      6.967151
  N      -8.205383      5.636824      6.343527
  C      -9.040267      4.651956      5.907886
  C     -10.228248      5.027784      5.233925
  C     -11.108234      4.064842      4.794965
  C     -10.837003      2.695927      5.020430
  C      -9.685091      2.294236      5.664695
  C      -8.745692      3.260838      6.112060
  H      -2.519493      4.230762      7.624103
  H      -3.812989      3.378574      6.775272
  H      -2.481099      5.710237      5.339346
  H      -3.660764      5.996231      6.661685
  H      -8.195570      2.949853      3.370472
  H      -8.550639      5.529983     -0.376806
  H      -7.050342      7.148638     -1.559882
  H      -4.788170      7.638487     -0.644722
  H      -4.000857      6.546640      1.425268
  H      -2.125917     -1.688187      4.643799
  H      -0.446887     -1.978617      4.134839
  H      -2.458128     -1.879445      2.385271
  H      -0.837815     -1.275204      1.947638
  H      -7.453030      0.692385      1.489251
  H      -5.747896      3.541835     -1.679499
  H      -3.499600      4.503504     -2.142432
  H      -1.563399      3.908266     -0.694661
  H      -1.858436      2.366407      1.217540
  H      -4.833984     -0.156152      5.913142
  H      -4.222102     -1.335459      7.084281
  H      -6.163500     -0.460497      8.089678
  H      -4.822898      0.376205      8.944092
  H      -6.453371      6.024616      7.347894
  H     -10.410307      6.092048      5.083495
  H     -12.020887      4.355033      4.272725
  H     -11.546926      1.943694      4.674028
  H      -9.473536      1.239915      5.818743
  N      -2.610569      2.079622      3.550718
  H      -2.935496      2.995195      3.251690
97
Coordinates from ORCA-job orca E -6651.789088236930
  N      -1.905395      3.169618      5.911355
  Mo     -2.192714      1.282387      5.347075
  N      -3.086286      0.425866      6.907063
  C      -2.238464      0.046659      8.035711
  C      -1.157999      1.084531      8.265725
  N      -0.397619      1.339881      7.022063
  C       0.214969      2.693016      7.000028
  C      -0.529250      3.585490      5.969657
  C       0.553759      0.268736      6.666028
  C       0.530977      0.145744      5.145450
  N      -0.857786     -0.015575      4.754707
  H      -0.053332      3.462135      4.982125
  H      -0.426283      4.650651      6.244987
  H       1.279846      2.615459      6.739893
  H       0.152640      3.131442      8.006477
  H       1.143718     -0.706385      4.810793
  H       0.967672      1.054996      4.690405
  H       0.197883     -0.672589      7.105100
  H       1.564049      0.475985      7.060011
  H      -2.819884     -0.047214      8.971122
  H      -1.792945     -0.954075      7.854823
  H      -1.640138      2.030699      8.545144
  H      -0.487496      0.784277      9.092373
  C      -2.892520      3.972563      6.597728
  C      -3.289452      5.274026      5.888732
  O      -4.428870      5.036931      5.021312
  C      -4.242735      5.080236      3.692676
  O      -3.177908      5.315194      3.140430
  C      -5.534548      4.801170      2.957334
  N      -6.361401      3.931353      3.521286
  C      -7.526714      3.681375      2.876442
  N      -7.975597      4.264523      1.783377
  C      -7.140545      5.162969      1.190718
  C      -7.571117      5.808259      0.005703
  C      -6.744327      6.705928     -0.630782
  C      -5.459247      6.986359     -0.111698
  C      -5.007073      6.374875      1.037679
  C      -5.840537      5.455039      1.725506
  C      -1.253856     -1.254047      4.078621
  C      -1.682805     -1.084180      2.595727
  O      -2.136536      0.206130      2.206984
  C      -3.184002      0.875088      3.016856
  O      -3.491527      0.129951      4.123974
  C      -4.286844      1.201901      2.009332
  N      -5.482396      0.673888      2.202418
  C      -6.456885      1.016481      1.314878
  N      -6.363401      1.828596      0.284748
  C      -5.128886      2.383829      0.067263
  C      -4.961188      3.277947     -1.017188
  C      -3.729539      3.846177     -1.261364
  C      -2.621248      3.534396     -0.444552
  C      -2.755716      2.667040      0.620457
  C      -4.016944      2.085907      0.912183
  C      -4.362047     -0.272939      6.904048
  C      -5.339073      0.221025      7.970399
  O      -5.859337      1.543050      7.682326
  C      -6.974459      1.574622      6.925126
  O      -7.521377      0.580891      6.476742
  C      -7.471439      2.989952      6.731026
  N      -6.676804      3.959273      7.164685
  C      -7.069980      5.232526      6.944997
  N      -8.156880      5.638158      6.318318
  C      -9.000611      4.660404      5.883374
  C     -10.183743      5.045696      5.205743
  C     -11.072230      4.090143      4.767801
  C     -10.815518      2.719095      4.998654
  C      -9.668615      2.308253      5.645930
  C      -8.720065      3.266933      6.091390
  H      -2.519904      4.244176      7.607400
  H      -3.812536      3.389674      6.759464
  H      -2.461845      5.696439      5.303763
  H      -3.637338      6.012228      6.622954
  H      -8.163887      2.917130      3.326860
  H      -8.560913      5.557546     -0.376312
  H      -7.075637      7.201003     -1.544890
  H      -4.810953      7.690577     -0.635220
  H      -4.006905      6.575381      1.416151
  H      -2.091599     -1.704650      4.627269
  H      -0.409540     -1.964773      4.112166
  H      -2.435124     -1.864358      2.374102
  H      -0.818659     -1.252384      1.934000
  H      -7.439630      0.573898      1.502965
  H      -5.824697      3.509289     -1.639757
  H      -3.607284      4.540616     -2.094359
  H      -1.650013      3.982615     -0.658758
  H      -1.896109      2.413036      1.237175
  H      -4.820827     -0.178794      5.911211
  H      -4.213662     -1.356557      7.087571
  H      -6.177321     -0.482519      8.063408
  H      -4.846760      0.343250      8.943821
  H      -6.402807      6.010642      7.325832
  H     -10.355194      6.111316      5.051699
  H     -11.980752      4.387877      4.242420
  H     -11.532555      1.972853      4.653711
  H      -9.467558      1.252401      5.804105
  N      -2.619072      2.073816      3.573813
  H      -2.954038      2.991439      3.293747
97
Coordinates from ORCA-job orca E -6651.789960094789
  N      -1.897911      3.167546      5.903308
  Mo     -2.188294      1.269486      5.361661
  N      -3.085003      0.419560      6.921773
  C      -2.245192      0.053937      8.061064
  C      -1.164762      1.094341      8.281391
  N      -0.407894      1.336482      7.032177
  C       0.215860      2.685506      7.002874
  C      -0.518319      3.572211      5.962678
  C       0.542430      0.258265      6.690151
  C       0.537343      0.133111      5.170242
  N      -0.848846     -0.021308      4.762479
  H      -0.040012      3.435998      4.977846
  H      -0.408488      4.639278      6.227705
  H       1.281408      2.597760      6.748950
  H       0.151164      3.131895      8.005584
  H       1.147780     -0.724554      4.846073
  H       0.986261      1.037672      4.717632
  H       0.175308     -0.680419      7.125602
  H       1.548311      0.460741      7.097539
  H      -2.832198     -0.025774      8.994162
  H      -1.800515     -0.949836      7.896699
  H      -1.646180      2.043264      8.552488
  H      -0.491633      0.801767      9.108359
  C      -2.878471      3.981548      6.585878
  C      -3.261488      5.284324      5.870551
  O      -4.404025      5.055585      5.005041
  C      -4.222410      5.104783      3.675995
  O      -3.159833      5.340576      3.119675
  C      -5.514927      4.820966      2.945254
  N      -6.325836      3.931975      3.502408
  C      -7.491841      3.674969      2.861772
  N      -7.955575      4.266851      1.779549
  C      -7.136452      5.184498      1.193843
  C      -7.582553      5.838835      0.019453
  C      -6.771089      6.754774     -0.610787
  C      -5.486732      7.045755     -0.095592
  C      -5.019962      6.426562      1.043863
  C      -5.837343      5.487385      1.724730
  C      -1.236852     -1.254783      4.071202
  C      -1.674334     -1.075128      2.591192
  O      -2.135276      0.215080      2.213439
  C      -3.187338      0.869236      3.033038
  O      -3.479241      0.115142      4.139072
  C      -4.301869      1.176680      2.035151
  N      -5.484436      0.620985      2.231934
  C      -6.469898      0.943720      1.348813
  N      -6.400289      1.763524      0.322797
  C      -5.180397      2.349605      0.103299
  C      -5.038387      3.255912     -0.974820
  C      -3.820622      3.852851     -1.220883
  C      -2.700826      3.558162     -0.413369
  C      -2.810488      2.680066      0.645540
  C      -4.057537      2.070826      0.940420
  C      -4.356341     -0.287710      6.911960
  C      -5.344791      0.203033      7.968974
  O      -5.859361      1.525878      7.676036
  C      -6.968886      1.561219      6.911213
  O      -7.512834      0.569975      6.453762
  C      -7.454922      2.978947      6.707535
  N      -6.659684      3.944529      7.148398
  C      -7.041795      5.219530      6.920088
  N      -8.117353      5.630357      6.277067
  C      -8.961865      4.656719      5.834581
  C     -10.133128      5.047070      5.139319
  C     -11.022528      4.095798      4.693985
  C     -10.779270      2.724018      4.935318
  C      -9.643934      2.308186      5.599513
  C      -8.693878      3.262111      6.052084
  H      -2.505536      4.255381      7.594996
  H      -3.803947      3.407688      6.748594
  H      -2.429319      5.692380      5.281896
  H      -3.598997      6.032045      6.600237
  H      -8.115703      2.896056      3.305764
  H      -8.571366      5.580017     -0.359755
  H      -7.114202      7.256729     -1.516737
  H      -4.850815      7.764882     -0.613994
  H      -4.019889      6.635442      1.418438
  H      -2.068183     -1.720442      4.617440
  H      -0.385505     -1.957204      4.093299
  H      -2.424884     -1.857100      2.369551
  H      -0.813361     -1.236653      1.923617
  H      -7.440157      0.475026      1.537930
  H      -5.909226      3.473985     -1.591830
  H      -3.718713      4.557077     -2.048317
  H      -1.740772      4.028909     -0.629489
  H      -1.941858      2.440321      1.255439
  H      -4.809130     -0.196573      5.916060
  H      -4.202072     -1.370126      7.097352
  H      -6.184337     -0.500403      8.049863
  H      -4.864391      0.322681      8.948661
  H      -6.374664      5.994414      7.307470
  H     -10.294921      6.113136      4.978125
  H     -11.921608      4.397539      4.154864
  H     -11.497335      1.981291      4.585022
  H      -9.452714      1.251748      5.765783
  N      -2.626049      2.068347      3.592352
  H      -2.963803      2.987446      3.322400
97
Coordinates from ORCA-job orca E -6651.790730766975
  N      -1.897361      3.164729      5.897493
  Mo     -2.185640      1.256088      5.376339
  N      -3.081791      0.409262      6.936495
  C      -2.249429      0.059602      8.086559
  C      -1.171191      1.104644      8.296474
  N      -0.418517      1.336218      7.041825
  C       0.211815      2.683273      7.005419
  C      -0.515646      3.562583      5.956462
  C       0.533629      0.254206      6.711878
  C       0.544592      0.127492      5.192675
  N      -0.838529     -0.023841      4.769413
  H      -0.035604      3.415599      4.973865
  H      -0.401705      4.631679      6.211509
  H       1.278098      2.588860      6.757030
  H       0.143990      3.136493      8.004801
  H       1.154682     -0.733614      4.877406
  H       1.002416      1.029003      4.742750
  H       0.158875     -0.683165      7.143739
  H       1.534595      0.455336      7.131749
  H      -2.842245     -0.006305      9.016883
  H      -1.803738     -0.946260      7.939688
  H      -1.654124      2.055092      8.559401
  H      -0.494384      0.821415      9.123418
  C      -2.874144      3.986084      6.575982
  C      -3.246343      5.289391      5.855401
  O      -4.387724      5.065140      4.986817
  C      -4.204376      5.122379      3.658382
  O      -3.143450      5.368498      3.103526
  C      -5.494973      4.837446      2.925227
  N      -6.292860      3.928151      3.468244
  C      -7.457460      3.668335      2.826091
  N      -7.931444      4.274333      1.756124
  C      -7.124635      5.211695      1.184254
  C      -7.580892      5.880283      0.021663
  C      -6.780479      6.814419     -0.595984
  C      -5.497790      7.110726     -0.079294
  C      -5.022009      6.479169      1.049741
  C      -5.827977      5.520867      1.717259
  C      -1.216587     -1.253953      4.065531
  C      -1.664451     -1.067426      2.588800
  O      -2.134976      0.221061      2.220093
  C      -3.192400      0.859254      3.048502
  O      -3.468142      0.096370      4.153638
  C      -4.319407      1.146611      2.060686
  N      -5.488249      0.563747      2.262107
  C      -6.485024      0.866216      1.384482
  N      -6.440409      1.693472      0.362785
  C      -5.236353      2.310443      0.140782
  C      -5.121617      3.229205     -0.930406
  C      -3.918793      3.854681     -1.179407
  C      -2.786662      3.576594     -0.383002
  C      -2.869733      2.687673      0.669099
  C      -4.101823      2.050543      0.968652
  C      -4.348576     -0.306825      6.921009
  C      -5.348921      0.182917      7.966433
  O      -5.854285      1.507824      7.667402
  C      -6.954240      1.548763      6.889716
  O      -7.501232      0.560394      6.429923
  C      -7.431340      2.969264      6.682175
  N      -6.634494      3.930980      7.128679
  C      -7.008380      5.207883      6.896741
  N      -8.076786      5.623960      6.244971
  C      -8.922546      4.654353      5.795896
  C     -10.085796      5.049946      5.090014
  C     -10.975828      4.102765      4.637258
  C     -10.741740      2.729811      4.881795
  C      -9.614365      2.308927      5.556219
  C      -8.663462      3.258458      6.016440
  H      -2.502959      4.262039      7.585435
  H      -3.803494      3.418162      6.738144
  H      -2.409388      5.688164      5.267159
  H      -3.579742      6.043460      6.580598
  H      -8.070943      2.874598      3.258434
  H      -8.567994      5.617079     -0.359265
  H      -7.131059      7.327012     -1.493138
  H      -4.870782      7.844691     -0.587777
  H      -4.022890      6.692590      1.424785
  H      -2.039689     -1.735614      4.610845
  H      -0.356793     -1.946039      4.076561
  H      -2.412072     -1.852723      2.368544
  H      -0.806953     -1.221759      1.914948
  H      -7.442201      0.371958      1.575789
  H      -6.000512      3.433936     -1.540541
  H      -3.838628      4.568726     -2.000823
  H      -1.838456      4.069643     -0.601852
  H      -1.991468      2.461849      1.270817
  H      -4.794299     -0.221332      5.921433
  H      -4.188337     -1.387529      7.111361
  H      -6.191295     -0.518605      8.033582
  H      -4.882282      0.298985      8.953255
  H      -6.340400      5.979457      7.289403
  H     -10.240879      6.116711      4.926497
  H     -11.868329      4.408655      4.089512
  H     -11.460471      1.990418      4.525729
  H      -9.429735      1.251675      5.725117
  N      -2.639995      2.058969      3.610795
  H      -2.987309      2.977497      3.352703
97
Coordinates from ORCA-job orca E -6651.791383481205
  N      -1.896599      3.163895      5.892538
  Mo     -2.185446      1.246202      5.389468
  N      -3.078723      0.402472      6.951502
  C      -2.251632      0.067787      8.109938
  C      -1.174333      1.116197      8.308627
  N      -0.426817      1.337007      7.048360
  C       0.210425      2.681561      7.003986
  C      -0.512421      3.554161      5.948261
  C       0.524976      0.250506      6.727968
  C       0.547840      0.122120      5.209539
  N      -0.833113     -0.025069      4.774029
  H      -0.033180      3.396410      4.966833
  H      -0.393039      4.624998      6.193357
  H       1.276786      2.580413      6.758674
  H       0.142006      3.141463      8.000213
  H       1.156319     -0.742690      4.901606
  H       1.013943      1.020270      4.761350
  H       0.143073     -0.685155      7.157345
  H       1.522369      0.449389      7.157185
  H      -2.848408      0.015168      9.038461
  H      -1.805900     -0.940116      7.978841
  H      -1.657406      2.068433      8.564640
  H      -0.493490      0.840879      9.134695
  C      -2.866774      3.992988      6.570497
  C      -3.227027      5.298605      5.847960
  O      -4.366259      5.080963      4.974985
  C      -4.180996      5.151897      3.647459
  O      -3.121898      5.411343      3.095435
  C      -5.468075      4.861391      2.911148
  N      -6.252328      3.932757      3.441313
  C      -7.415371      3.668436      2.798102
  N      -7.899513      4.285302      1.738761
  C      -7.105511      5.241066      1.179329
  C      -7.572034      5.921128      0.027313
  C      -6.783451      6.872964     -0.578564
  C      -5.503082      7.176822     -0.059985
  C      -5.018159      6.535349      1.059637
  C      -5.811893      5.558540      1.714596
  C      -1.204221     -1.252474      4.060941
  C      -1.664368     -1.061463      2.588064
  O      -2.144413      0.225228      2.227004
  C      -3.203501      0.850198      3.064638
  O      -3.462944      0.081475      4.170487
  C      -4.342724      1.119716      2.087515
  N      -5.498708      0.513512      2.295084
  C      -6.505923      0.796608      1.422818
  N      -6.484513      1.627964      0.403509
  C      -5.295400      2.271772      0.177469
  C      -5.205877      3.198708     -0.889344
  C      -4.017072      3.848972     -1.142794
  C      -2.873810      3.587647     -0.356456
  C      -2.932328      2.691651      0.691191
  C      -4.150334      2.030623      0.996766
  C      -4.340649     -0.322629      6.932958
  C      -5.350666      0.165548      7.969174
  O      -5.850898      1.490845      7.663819
  C      -6.943213      1.533428      6.875860
  O      -7.487486      0.546098      6.410737
  C      -7.411908      2.955382      6.658405
  N      -6.616740      3.915036      7.112328
  C      -6.983555      5.192942      6.874092
  N      -8.042909      5.611758      6.209273
  C      -8.886521      4.644348      5.751454
  C     -10.039733      5.042695      5.030716
  C     -10.927273      4.097794      4.568377
  C     -10.701032      2.724353      4.818068
  C      -9.583511      2.300788      5.507030
  C      -8.634900      3.247804      5.977310
  H      -2.494950      4.268462      7.580119
  H      -3.800709      3.432545      6.732467
  H      -2.384936      5.689708      5.261910
  H      -3.556855      6.056942      6.570558
  H      -8.018205      2.861070      3.220153
  H      -8.556936      5.652119     -0.355387
  H      -7.141643      7.394170     -1.467727
  H      -4.885680      7.925294     -0.559027
  H      -4.020732      6.755163      1.435893
  H      -2.018676     -1.747641      4.607589
  H      -0.337223     -1.935375      4.060627
  H      -2.409873     -1.849770      2.371264
  H      -0.811428     -1.209819      1.907092
  H      -7.450651      0.280137      1.617183
  H      -6.091804      3.389579     -1.493718
  H      -3.956932      4.569438     -1.960267
  H      -1.936748      4.099841     -0.579269
  H      -2.045349      2.479351      1.285220
  H      -4.781590     -0.243338      5.930799
  H      -4.173663     -1.401426      7.128278
  H      -6.193896     -0.535836      8.026206
  H      -4.895118      0.280564      8.961315
  H      -6.317466      5.962736      7.273427
  H     -10.189126      6.109706      4.863466
  H     -11.811677      4.405854      4.008829
  H     -11.417902      1.986842      4.454410
  H      -9.404638      1.243232      5.680184
  N      -2.657926      2.051512      3.628241
  H      -3.015135      2.968653      3.380032
97
Coordinates from ORCA-job orca E -6651.791982123757
  N      -1.898562      3.163730      5.889072
  Mo     -2.186202      1.237947      5.400329
  N      -3.076162      0.394967      6.963339
  C      -2.254886      0.075504      8.130287
  C      -1.178832      1.127143      8.318506
  N      -0.435774      1.338527      7.053461
  C       0.207179      2.681097      7.002322
  C      -0.512280      3.547694      5.941196
  C       0.516169      0.248500      6.741465
  C       0.550706      0.119776      5.223755
  N      -0.827751     -0.023526      4.776020
  H      -0.034312      3.380983      4.960534
  H      -0.388290      4.619961      6.177664
  H       1.273584      2.574409      6.759612
  H       0.138196      3.146434      7.995941
  H       1.158004     -0.748016      4.922141
  H       1.024401      1.015288      4.778237
  H       0.127867     -0.686035      7.167642
  H       1.509839      0.445563      7.179925
  H      -2.856199      0.036191      9.056431
  H      -1.809095     -0.934237      8.015311
  H      -1.662487      2.080803      8.567929
  H      -0.494305      0.859453      9.143817
  C      -2.861777      3.998816      6.568990
  C      -3.210921      5.307400      5.846474
  O      -4.346451      5.096144      4.967234
  C      -4.157636      5.181715      3.640890
  O      -3.100417      5.457431      3.093524
  C      -5.440675      4.886396      2.899878
  N      -6.214630      3.942875      3.419141
  C      -7.375627      3.674681      2.773789
  N      -7.866360      4.299045      1.721742
  C      -7.081982      5.268676      1.172677
  C      -7.555212      5.956412      0.027767
  C      -6.775470      6.921604     -0.568341
  C      -5.497924      7.232414     -0.046382
  C      -5.007298      6.584730      1.067294
  C      -5.791790      5.593586      1.711680
  C      -1.191606     -1.248234      4.054186
  C      -1.663469     -1.052451      2.585186
  O      -2.152826      0.232598      2.231939
  C      -3.213983      0.843123      3.078015
  O      -3.458433      0.067852      4.183717
  C      -4.364450      1.095986      2.110974
  N      -5.507615      0.467515      2.323924
  C      -6.523445      0.729745      1.455090
  N      -6.522971      1.561822      0.435851
  C      -5.348617      2.230874      0.206141
  C      -5.282167      3.162250     -0.858779
  C      -4.107406      3.836452     -1.115950
  C      -2.955387      3.595279     -0.335772
  C      -2.991490      2.695901      0.709963
  C      -4.195233      2.011186      1.020140
  C      -4.333221     -0.339044      6.941895
  C      -5.352463      0.148457      7.968756
  O      -5.847225      1.474352      7.657375
  C      -6.931117      1.519269      6.858303
  O      -7.474309      0.533205      6.389362
  C      -7.394008      2.942538      6.636256
  N      -6.600389      3.899994      7.097575
  C      -6.963304      5.179089      6.858700
  N      -8.017238      5.600918      6.187096
  C      -8.858576      4.635730      5.720373
  C     -10.005364      5.037280      4.991151
  C     -10.890060      4.094591      4.518880
  C     -10.667565      2.720127      4.766926
  C      -9.556506      2.293495      5.464388
  C      -8.610653      3.238188      5.945114
  H      -2.488642      4.272289      7.578986
  H      -3.799982      3.445268      6.730510
  H      -2.363525      5.692857      5.264315
  H      -3.539074      6.068284      6.567352
  H      -7.970385      2.856931      3.187133
  H      -8.537681      5.682228     -0.357663
  H      -7.138478      7.448455     -1.452239
  H      -4.887759      7.991942     -0.537614
  H      -4.012113      6.810611      1.446127
  H      -1.997384     -1.756845      4.601856
  H      -0.317522     -1.921740      4.042694
  H      -2.406855     -1.843517      2.371126
  H      -0.814871     -1.194500      1.897461
  H      -7.455871      0.192343      1.652215
  H      -6.173685      3.337109     -1.459765
  H      -4.065632      4.560423     -1.931462
  H      -2.029506      4.126151     -0.561612
  H      -2.097449      2.499426      1.299130
  H      -4.769108     -0.266773      5.937073
  H      -4.159780     -1.415723      7.143287
  H      -6.196677     -0.552472      8.016121
  H      -4.907738      0.262444      8.965933
  H      -6.299009      5.946975      7.264663
  H     -10.151961      6.104873      4.825016
  H     -11.769130      4.405155      3.952318
  H     -11.382193      1.984418      4.395246
  H      -9.380393      1.235318      5.636621
  N      -2.676949      2.046547      3.643687
  H      -3.045932      2.961242      3.405184
97
Coordinates from ORCA-job orca E -6651.792542634400
  N      -1.902372      3.165610      5.887495
  Mo     -2.189204      1.232598      5.410507
  N      -3.073648      0.388149      6.974827
  C      -2.257029      0.083991      8.149154
  C      -1.182088      1.138692      8.326352
  N      -0.444427      1.341455      7.056345
  C       0.203964      2.682029      6.998557
  C      -0.513957      3.543332      5.933943
  C       0.507052      0.248144      6.750669
  C       0.551114      0.120082      5.233620
  N      -0.825204     -0.018795      4.775174
  H      -0.039061      3.368505      4.953132
  H      -0.384969      4.616773      6.162319
  H       1.270025      2.570099      6.756761
  H       0.135971      3.151971      7.990043
  H       1.156725     -0.750534      4.936931
  H       1.031943      1.013160      4.790873
  H       0.112971     -0.685505      7.173589
  H       1.497519      0.443191      7.197060
  H      -2.862017      0.057894      9.073277
  H      -1.811409     -0.927415      8.049872
  H      -1.666115      2.093581      8.570151
  H      -0.493194      0.878149      9.150119
  C      -2.857090      4.006723      6.571296
  C      -3.193866      5.318790      5.849738
  O      -4.324834      5.115115      4.963181
  C      -4.130937      5.216036      3.638461
  O      -3.074769      5.507132      3.097477
  C      -5.409160      4.915905      2.891308
  N      -6.177053      3.962999      3.402700
  C      -7.335399      3.691476      2.753843
  N      -7.828669      4.319793      1.705135
  C      -7.049835      5.298104      1.163733
  C      -7.525345      5.989737      0.021923
  C      -6.750191      6.962927     -0.567135
  C      -5.475537      7.278879     -0.040547
  C      -4.983515      6.628488      1.071065
  C      -5.763039      5.628479      1.707531
  C      -1.183084     -1.240824      4.045700
  C      -1.668606     -1.040600      2.581378
  O      -2.166638      0.243187      2.236304
  C      -3.228628      0.839360      3.091042
  O      -3.457793      0.057893      4.196859
  C      -4.390091      1.075980      2.134002
  N      -5.520665      0.426972      2.353138
  C      -6.544514      0.668130      1.487565
  N      -6.563760      1.498282      0.466607
  C      -5.404023      2.190781      0.232373
  C      -5.359525      3.123552     -0.832717
  C      -4.199113      3.821101     -1.093694
  C      -3.040029      3.603028     -0.317055
  C      -3.054664      2.702767      0.728464
  C      -4.243414      1.993921      1.042314
  C      -4.325160     -0.355799      6.951471
  C      -5.353020      0.129301      7.970284
  O      -5.844497      1.455418      7.654687
  C      -6.920176      1.501644      6.844954
  O      -7.458761      0.516521      6.368895
  C      -7.379051      2.925702      6.618780
  N      -6.588816      3.881841      7.088621
  C      -6.949993      5.161778      6.850050
  N      -7.999009      5.585374      6.171823
  C      -8.836086      4.621385      5.694916
  C      -9.976792      5.024891      4.957256
  C     -10.856595      4.083309      4.473650
  C     -10.635313      2.707960      4.718540
  C      -9.530354      2.279493      5.424513
  C      -8.589366      3.223071      5.917205
  H      -2.481509      4.277107      7.581558
  H      -3.799890      3.460951      6.732838
  H      -2.340560      5.698474      5.272407
  H      -3.520475      6.081918      6.569156
  H      -7.925366      2.867255      3.160859
  H      -8.505439      5.711869     -0.367011
  H      -7.114520      7.492493     -1.448892
  H      -4.869269      8.045163     -0.526118
  H      -3.990855      6.858954      1.453919
  H      -1.979233     -1.762566      4.595613
  H      -0.302206     -1.904922      4.021841
  H      -2.410893     -1.833700      2.371155
  H      -0.825503     -1.177123      1.885829
  H      -7.464712      0.111132      1.687991
  H      -6.255847      3.280754     -1.431415
  H      -4.174832      4.546393     -1.908741
  H      -2.125751      4.152610     -0.545401
  H      -2.154687      2.523989      1.314499
  H      -4.756848     -0.290899      5.944431
  H      -4.144062     -1.430161      7.158692
  H      -6.197227     -0.572235      8.008447
  H      -4.918337      0.242020      8.972011
  H      -6.288977      5.928559      7.263367
  H     -10.122528      6.092970      4.793407
  H     -11.730650      4.395379      3.900172
  H     -11.346027      1.973171      4.337614
  H      -9.355059      1.220826      5.594588
  N      -2.700541      2.044585      3.659528
  H      -3.083753      2.955770      3.431015
97
Coordinates from ORCA-job orca E -6651.793052519149
  N      -1.908768      3.168493      5.888700
  Mo     -2.193099      1.229133      5.419888
  N      -3.070438      0.381155      6.985309
  C      -2.257981      0.092150      8.166356
  C      -1.184274      1.149709      8.332764
  N      -0.452285      1.345280      7.058022
  C       0.200139      2.684460      6.994373
  C      -0.518440      3.541133      5.928111
  C       0.498905      0.249562      6.756444
  C       0.551191      0.124036      5.239846
  N      -0.823087     -0.010530      4.771563
  H      -0.047805      3.359628      4.946399
  H      -0.385066      4.615566      6.149282
  H       1.265660      2.568576      6.752102
  H       0.133960      3.157781      7.984352
  H       1.155411     -0.748576      4.946321
  H       1.038176      1.015567      4.800739
  H       0.099949     -0.683854      7.175402
  H       1.486475      0.442593      7.209967
  H      -2.866345      0.078785      9.088462
  H      -1.812538     -0.920652      8.082247
  H      -1.668800      2.105504      8.571836
  H      -0.490830      0.895828      9.154631
  C      -2.854930      4.014610      6.577510
  C      -3.179579      5.330071      5.857081
  O      -4.304674      5.133082      4.961846
  C      -4.103775      5.248630      3.639067
  O      -3.047620      5.554063      3.106434
  C      -5.376871      4.946499      2.883715
  N      -6.144455      3.989842      3.388950
  C      -7.299509      3.717525      2.734495
  N      -7.790009      4.347971      1.685629
  C      -7.011155      5.329431      1.150239
  C      -7.483401      6.022954      0.008060
  C      -6.707282      6.998463     -0.575778
  C      -5.435296      7.315610     -0.042997
  C      -4.947092      6.664268      1.069862
  C      -5.727413      5.661263      1.700465
  C      -1.175118     -1.229489      4.034092
  C      -1.675647     -1.023693      2.575238
  O      -2.183509      0.258934      2.240297
  C      -3.246059      0.838308      3.104546
  O      -3.458496      0.049458      4.209747
  C      -4.419224      1.059259      2.158806
  N      -5.537093      0.390873      2.385372
  C      -6.568972      0.610700      1.523628
  N      -6.607548      1.436760      0.499540
  C      -5.462385      2.150994      0.259118
  C      -5.439129      3.081808     -0.808615
  C      -4.293599      3.802054     -1.074354
  C      -3.128763      3.610035     -0.299444
  C      -3.122121      2.711176      0.747397
  C      -4.295157      1.978359      1.065387
  C      -4.315821     -0.373598      6.960582
  C      -5.352248      0.108380      7.971648
  O      -5.841589      1.434557      7.652907
  C      -6.908174      1.481944      6.831587
  O      -7.441763      0.497705      6.348270
  C      -7.365178      2.906544      6.604035
  N      -6.579597      3.861675      7.083689
  C      -6.941240      5.142326      6.848006
  N      -7.986520      5.567281      6.164877
  C      -8.817911      4.604105      5.676360
  C      -9.953480      5.009197      4.931669
  C     -10.826752      4.068257      4.435020
  C     -10.604011      2.691912      4.673566
  C      -9.504256      2.261996      5.386736
  C      -8.569843      3.205028      5.893161
  H      -2.476686      4.281457      7.588065
  H      -3.802037      3.476225      6.739137
  H      -2.320038      5.704773      5.285727
  H      -3.505952      6.095053      6.574823
  H      -7.888927      2.890519      3.136249
  H      -8.461509      5.744433     -0.385483
  H      -7.068654      7.529196     -1.458085
  H      -4.828529      8.084181     -0.524359
  H      -3.956947      6.896424      1.458235
  H      -1.960648     -1.765183      4.586364
  H      -0.287343     -1.883543      3.996469
  H      -2.416501     -1.818960      2.368406
  H      -0.838626     -1.153182      1.871086
  H      -7.477029      0.035570      1.728864
  H      -6.339681      3.219588     -1.405711
  H      -4.286453      4.526452     -1.890530
  H      -2.226721      4.178452     -0.530379
  H      -2.216975      2.551992      1.331394
  H      -4.743462     -0.316790      5.951432
  H      -4.126295     -1.445328      7.174045
  H      -6.195912     -0.594297      8.000648
  H      -4.927422      0.219707      8.977726
  H      -6.284588      5.908248      7.269756
  H     -10.100343      6.077837      4.772437
  H     -11.696512      4.381541      3.855664
  H     -11.309444      1.957656      4.281896
  H      -9.327670      1.202787      5.552102
  N      -2.727535      2.045927      3.676110
  H      -3.127147      2.952699      3.459116
97
Coordinates from ORCA-job orca E -6651.793540720814
  N      -1.917281      3.173562      5.892869
  Mo     -2.197184      1.228786      5.427261
  N      -3.067796      0.373767      6.992231
  C      -2.260613      0.100589      8.180615
  C      -1.188474      1.161136      8.337362
  N      -0.460903      1.350716      7.058966
  C       0.194906      2.688838      6.990817
  C      -0.525344      3.542056      5.924659
  C       0.490269      0.253095      6.760898
  C       0.551323      0.130906      5.244805
  N      -0.820317      0.001269      4.765912
  H      -0.059696      3.355843      4.941405
  H      -0.388113      4.617172      6.140194
  H       1.259830      2.569633      6.747582
  H       0.130823      3.164120      7.979975
  H       1.154099     -0.743677      4.954179
  H       1.044825      1.021012      4.810147
  H       0.086582     -0.680402      7.175264
  H       1.474558      0.444357      7.222092
  H      -2.873423      0.100496      9.099828
  H      -1.815406     -0.913518      8.112720
  H      -1.673976      2.117547      8.571801
  H      -0.491024      0.913770      9.157692
  C      -2.854516      4.024313      6.587833
  C      -3.169148      5.342741      5.868758
  O      -4.288721      5.153090      4.965204
  C      -4.081369      5.281281      3.644137
  O      -3.024510      5.596203      3.119028
  C      -5.351603      4.981920      2.882125
  N      -6.125485      4.029378      3.385899
  C      -7.277694      3.759063      2.725479
  N      -7.760162      4.388081      1.671949
  C      -6.974834      5.364838      1.137947
  C      -7.437846      6.055488     -0.009834
  C      -6.653654      7.024171     -0.594073
  C      -5.383109      7.337926     -0.055506
  C      -4.904537      6.690343      1.063854
  C      -5.692903      5.693644      1.694383
  C      -1.166430     -1.214640      4.021126
  C      -1.682222     -1.003592      2.567973
  O      -2.197242      0.278908      2.242578
  C      -3.260948      0.841575      3.114166
  O      -3.458993      0.045165      4.218192
  C      -4.444242      1.047729      2.177833
  N      -5.551685      0.365144      2.413831
  C      -6.590431      0.564644      1.555459
  N      -6.644556      1.382270      0.524748
  C      -5.511227      2.112057      0.275279
  C      -5.504259      3.034359     -0.800372
  C      -4.371088      3.771412     -1.073599
  C      -3.203030      3.606456     -0.297320
  C      -3.179545      2.714858      0.755485
  C      -4.339021      1.963261      1.079526
  C      -4.305773     -0.393690      6.964757
  C      -5.351398      0.081903      7.968837
  O      -5.840153      1.408789      7.651447
  C      -6.897474      1.458947      6.818567
  O      -7.424269      0.476720      6.323970
  C      -7.354348      2.884346      6.594688
  N      -6.572748      3.837421      7.084696
  C      -6.936960      5.119315      6.857250
  N      -7.981355      5.546846      6.174505
  C      -8.807687      4.585401      5.673891
  C      -9.941122      4.993665      4.927742
  C     -10.808481      4.054316      4.417694
  C     -10.581893      2.676437      4.644177
  C      -9.484472      2.243575      5.359180
  C      -8.555908      3.185118      5.879382
  H      -2.472358      4.288164      7.598089
  H      -3.805181      3.492637      6.751179
  H      -2.303972      5.713289      5.303124
  H      -3.495777      6.109094      6.585094
  H      -7.871117      2.934080      3.125001
  H      -8.415104      5.779859     -0.407545
  H      -7.007303      7.552204     -1.481145
  H      -4.770295      8.101541     -0.537135
  H      -3.916276      6.920814      1.457918
  H      -1.940832     -1.764402      4.575841
  H      -0.271867     -1.858337      3.969622
  H      -2.423501     -1.799393      2.365166
  H      -0.851960     -1.128194      1.855070
  H      -7.488093     -0.024759      1.767085
  H      -6.407742      3.152557     -1.397244
  H      -4.377326      4.490033     -1.894853
  H      -2.311570      4.189798     -0.532149
  H      -2.271152      2.575820      1.339740
  H      -4.728778     -0.345262      5.953352
  H      -4.106131     -1.462480      7.184124
  H      -6.193871     -0.622636      7.986669
  H      -4.936853      0.188969      8.979599
  H      -6.283994      5.883497      7.287718
  H     -10.090907      6.063213      4.777518
  H     -11.676292      4.369991      3.836688
  H     -11.282521      1.943522      4.241490
  H      -9.304855      1.183491      5.515328
  N      -2.752566      2.050867      3.690600
  H      -3.170161      2.951645      3.483675
97
Coordinates from ORCA-job orca E -6651.793976477025
  N      -1.927237      3.177657      5.898546
  Mo     -2.200326      1.228227      5.434236
  N      -3.063066      0.366256      6.999521
  C      -2.260984      0.110235      8.195078
  C      -1.190606      1.173724      8.341543
  N      -0.466920      1.356978      7.059935
  C       0.190307      2.694816      6.986224
  C      -0.534041      3.543869      5.920801
  C       0.484197      0.257797      6.764635
  C       0.552945      0.138938      5.248950
  N      -0.816014      0.013482      4.760042
  H      -0.074563      3.353112      4.935464
  H      -0.393712      4.619851      6.130093
  H       1.254503      2.573641      6.740732
  H       0.129026      3.172072      7.974624
  H       1.154831     -0.737013      4.960551
  H       1.051996      1.028109      4.818702
  H       0.076341     -0.675782      7.174883
  H       1.465559      0.447604      7.232579
  H      -2.878225      0.124084      9.111211
  H      -1.815969     -0.904964      8.144247
  H      -1.677215      2.130830      8.570696
  H      -0.489526      0.933450      9.160826
  C      -2.857572      4.032357      6.597462
  C      -3.164542      5.352726      5.879017
  O      -4.277614      5.167805      4.966404
  C      -4.062532      5.310577      3.647531
  O      -3.003386      5.632762      3.132151
  C      -5.329422      5.018532      2.875814
  N      -6.113712      4.071907      3.375075
  C      -7.262491      3.807864      2.705820
  N      -7.732544      4.438053      1.647309
  C      -6.936781      5.408712      1.117889
  C      -7.386309      6.099643     -0.035151
  C      -6.590710      7.061034     -0.615944
  C      -5.322264      7.367569     -0.068071
  C      -4.857242      6.720338      1.057328
  C      -5.657110      5.730256      1.683975
  C      -1.156563     -1.199967      4.009016
  C      -1.689163     -0.984756      2.562180
  O      -2.212571      0.297226      2.246755
  C      -3.276819      0.841873      3.125843
  O      -3.458303      0.038144      4.229131
  C      -4.472010      1.032704      2.201172
  N      -5.569928      0.339367      2.450797
  C      -6.618286      0.522539      1.600616
  N      -6.689806      1.332904      0.564684
  C      -5.567022      2.073855      0.301456
  C      -5.578038      2.988515     -0.780873
  C      -4.456378      3.738792     -1.065848
  C      -3.282335      3.596171     -0.294040
  C      -3.240607      2.711462      0.763974
  C      -4.387178      1.944452      1.098096
  C      -4.293133     -0.414614      6.970403
  C      -5.348422      0.053462      7.967416
  O      -5.837447      1.381190      7.653215
  C      -6.884281      1.433953      6.807464
  O      -7.402860      0.453677      6.300666
  C      -7.341753      2.859921      6.586740
  N      -6.565701      3.811701      7.087811
  C      -6.933309      5.094402      6.867389
  N      -7.976159      5.523269      6.183359
  C      -8.795519      4.562705      5.669466
  C      -9.925658      4.972807      4.919406
  C     -10.784814      4.034115      4.394220
  C     -10.553024      2.655124      4.609092
  C      -9.458965      2.220632      5.328281
  C      -8.538915      3.161702      5.864515
  H      -2.472582      4.294733      7.607365
  H      -3.810748      3.505632      6.762550
  H      -2.294344      5.721835      5.320080
  H      -3.493944      6.119365      6.593959
  H      -7.863446      2.986312      3.100938
  H      -8.362477      5.829994     -0.439656
  H      -6.933485      7.588914     -1.507428
  H      -4.700715      8.125897     -0.546953
  H      -3.871434      6.946353      1.459838
  H      -1.918674     -1.763936      4.566995
  H      -0.255205     -1.832753      3.943098
  H      -2.430484     -1.781538      2.364062
  H      -0.866382     -1.103855      1.839819
  H      -7.507252     -0.076437      1.823409
  H      -6.487023      3.091023     -1.372404
  H      -4.477109      4.452093     -1.891520
  H      -2.400921      4.191805     -0.536048
  H      -2.327564      2.589698      1.345013
  H      -4.711395     -0.375989      5.956752
  H      -4.082369     -1.479905      7.196833
  H      -6.189378     -0.653213      7.972881
  H      -4.944761      0.155009      8.983081
  H      -6.285127      5.857502      7.306951
  H     -10.079369      6.042995      4.777713
  H     -11.649838      4.351120      3.809723
  H     -11.246905      1.922818      4.193716
  H      -9.275107      1.159945      5.475473
  N      -2.778294      2.054193      3.704589
  H      -3.215512      2.947851      3.507807
97
Coordinates from ORCA-job orca E -6651.794388476910
  N      -1.938120      3.182564      5.905668
  Mo     -2.203652      1.229834      5.438787
  N      -3.059556      0.359909      7.003578
  C      -2.263373      0.121052      8.206474
  C      -1.194739      1.187233      8.344117
  N      -0.473084      1.364419      7.060551
  C       0.185046      2.702025      6.981781
  C      -0.544111      3.547632      5.918049
  C       0.477766      0.263787      6.768210
  C       0.554394      0.148131      5.253009
  N      -0.811497      0.026940      4.753884
  H      -0.091146      3.353538      4.930305
  H      -0.401258      4.624307      6.122174
  H       1.248414      2.579369      6.733404
  H       0.127013      3.180715      7.969690
  H       1.155562     -0.729092      4.966858
  H       1.058880      1.036462      4.827378
  H       0.065715     -0.669747      7.174498
  H       1.456264      0.452082      7.242714
  H      -2.885760      0.148534      9.118843
  H      -1.818557     -0.894981      8.172724
  H      -1.682526      2.145040      8.567639
  H      -0.491311      0.953684      9.163317
  C      -2.861715      4.040673      6.609093
  C      -3.164727      5.362692      5.892504
  O      -4.272387      5.182172      4.972544
  C      -4.051793      5.339088      3.655666
  O      -2.990820      5.666332      3.148019
  C      -5.317588      5.057781      2.877165
  N      -6.113215      4.118813      3.373008
  C      -7.259894      3.863138      2.696489
  N      -7.717112      4.494220      1.632831
  C      -6.909573      5.456720      1.106630
  C      -7.344287      6.146482     -0.052780
  C      -6.535359      7.097623     -0.632066
  C      -5.268504      7.395555     -0.075578
  C      -4.818364      6.750078      1.056937
  C      -5.631505      5.769402      1.681389
  C      -1.146264     -1.185135      3.998556
  C      -1.694112     -0.967841      2.557543
  O      -2.223264      0.314206      2.250007
  C      -3.288372      0.843529      3.133550
  O      -3.456830      0.033839      4.236181
  C      -4.492978      1.020644      2.217808
  N      -5.585315      0.324144      2.483293
  C      -6.641749      0.493957      1.640515
  N      -6.725006      1.292111      0.595452
  C      -5.607821      2.034951      0.314901
  C      -5.629453      2.934084     -0.780379
  C      -4.513850      3.687194     -1.081675
  C      -3.335832      3.564571     -0.312269
  C      -3.283297      2.694728      0.757496
  C      -4.422183      1.922382      1.105639
  C      -4.280906     -0.435188      6.972059
  C      -5.345947      0.023286      7.962736
  O      -5.835870      1.352257      7.654286
  C      -6.872575      1.408878      6.796286
  O      -7.383899      0.431187      6.277407
  C      -7.330406      2.835681      6.580538
  N      -6.558071      3.785049      7.091525
  C      -6.928846      5.068955      6.880452
  N      -7.972071      5.500484      6.199025
  C      -8.786481      4.541979      5.673259
  C      -9.915648      4.955541      4.923784
  C     -10.768714      4.018823      4.385049
  C     -10.531460      2.638502      4.585447
  C      -9.438526      2.200781      5.304472
  C      -8.524948      3.140005      5.855050
  H      -2.472339      4.302177      7.617835
  H      -3.816315      3.517577      6.777569
  H      -2.291075      5.732697      5.339463
  H      -3.497668      6.128046      6.607371
  H      -7.869318      3.046280      3.088083
  H      -8.319821      5.884006     -0.463486
  H      -6.866218      7.624120     -1.528888
  H      -4.636854      8.146405     -0.553083
  H      -3.834702      6.970434      1.467524
  H      -1.896567     -1.762044      4.559778
  H      -0.238570     -1.807354      3.920035
  H      -2.436644     -1.764590      2.364749
  H      -0.878524     -1.083845      1.826707
  H      -7.525293     -0.108610      1.876039
  H      -6.542560      3.022484     -1.368025
  H      -4.542948      4.388610     -1.917234
  H      -2.460228      4.164293     -0.565127
  H      -2.367432      2.588165      1.337059
  H      -4.694279     -0.406135      5.956259
  H      -4.058226     -1.496736      7.205123
  H      -6.184945     -0.685772      7.954764
  H      -4.953085      0.117474      8.983269
  H      -6.283547      5.829935      7.327864
  H     -10.073363      6.026508      4.792702
  H     -11.632797      4.338398      3.800531
  H     -11.220222      1.907907      4.158654
  H      -9.250444      1.139356      5.440630
  N      -2.800510      2.059531      3.715536
  H      -3.258075      2.944787      3.526569
97
Coordinates from ORCA-job orca E -6651.794758517405
  N      -1.949828      3.185953      5.913292
  Mo     -2.207144      1.230242      5.445069
  N      -3.053254      0.353474      7.010936
  C      -2.261173      0.131851      8.219689
  C      -1.194528      1.201009      8.347138
  N      -0.476436      1.371914      7.060865
  C       0.181115      2.709735      6.975382
  C      -0.555296      3.551048      5.913900
  C       0.473923      0.270270      6.769952
  C       0.556051      0.158447      5.254974
  N      -0.807584      0.040598      4.747628
  H      -0.109997      3.353113      4.923382
  H      -0.410371      4.628619      6.111853
  H       1.243311      2.586564      6.722158
  H       0.127753      3.190298      7.962678
  H       1.157019     -0.719183      4.969606
  H       1.064397      1.046684      4.833689
  H       0.058496     -0.663364      7.172717
  H       1.450483      0.456860      7.249210
  H      -2.887277      0.172048      9.129076
  H      -1.816042     -0.884472      8.201829
  H      -1.683472      2.159422      8.565341
  H      -0.488071      0.974510      9.165727
  C      -2.868426      4.046978      6.618977
  C      -3.166878      5.370073      5.903197
  O      -4.267027      5.191210      4.973910
  C      -4.037943      5.364613      3.660130
  O      -2.973826      5.698356      3.163985
  C      -5.299148      5.092945      2.869819
  N      -6.106692      4.159781      3.357386
  C      -7.249689      3.914065      2.670377
  N      -7.691901      4.549301      1.602716
  C      -6.871932      5.505843      1.084805
  C      -7.290027      6.199124     -0.078652
  C      -6.467842      7.143752     -0.650126
  C      -5.204230      7.432022     -0.081003
  C      -4.770560      6.783265      1.056130
  C      -5.597071      5.808338      1.672030
  C      -1.137211     -1.170291      3.988050
  C      -1.702993     -0.951273      2.554021
  O      -2.241604      0.329517      2.256263
  C      -3.305711      0.841827      3.147123
  O      -3.456187      0.026455      4.249642
  C      -4.522888      1.004636      2.245078
  N      -5.607406      0.302910      2.528866
  C      -6.675679      0.461190      1.698969
  N      -6.776576      1.251060      0.648845
  C      -5.667510      1.998166      0.348816
  C      -5.707411      2.888256     -0.753346
  C      -4.601278      3.648327     -1.071863
  C      -3.414952      3.542991     -0.312375
  C      -3.344285      2.681692      0.763284
  C      -4.472320      1.900546      1.127076
  C      -4.266048     -0.455305      6.979180
  C      -5.340436     -0.005199      7.963167
  O      -5.831967      1.324001      7.657699
  C      -6.857317      1.382238      6.786184
  O      -7.359539      0.405883      6.256227
  C      -7.315241      2.809328      6.570633
  N      -6.550251      3.757847      7.093930
  C      -6.924252      5.042143      6.888270
  N      -7.964783      5.474330      6.203428
  C      -8.770457      4.516415      5.663077
  C      -9.895231      4.931150      4.907735
  C     -10.738237      3.994911      4.352324
  C     -10.494727      2.613957      4.541096
  C      -9.406131      2.175199      5.266154
  C      -8.503408      3.114150      5.834955
  H      -2.476591      4.308086      7.627136
  H      -3.824363      3.526923      6.789409
  H      -2.289216      5.742116      5.357917
  H      -3.505484      6.133941      6.617220
  H      -7.869067      3.101615      3.055465
  H      -8.263770      5.944709     -0.498658
  H      -6.785626      7.672691     -1.550297
  H      -4.562406      8.178344     -0.552097
  H      -3.790164      6.996951      1.477754
  H      -1.874052     -1.760673      4.553513
  H      -0.223115     -1.781070      3.895302
  H      -2.444780     -1.749907      2.367065
  H      -0.895520     -1.061388      1.813433
  H      -7.552822     -0.144637      1.950506
  H      -6.628014      2.964757     -1.331114
  H      -4.644607      4.342966     -1.912531
  H      -2.547812      4.149927     -0.577109
  H      -2.422694      2.588931      1.336233
  H      -4.675159     -0.436538      5.961581
  H      -4.031710     -1.512765      7.219767
  H      -6.176938     -0.717080      7.943244
  H      -4.958080      0.083912      8.988113
  H      -6.284617      5.802267      7.345296
  H     -10.057525      6.002455      4.784976
  H     -11.598710      4.315333      3.762897
  H     -11.175083      1.883842      4.100139
  H      -9.213122      1.113536      5.393633
  N      -2.828259      2.061935      3.729297
  H      -3.307281      2.938354      3.551394
97
Coordinates from ORCA-job orca E -6651.795101979965
  N      -1.960384      3.188463      5.920436
  Mo     -2.210055      1.230675      5.449673
  N      -3.047831      0.348755      7.016447
  C      -2.260064      0.142632      8.230633
  C      -1.194807      1.213923      8.349357
  N      -0.479081      1.378724      7.061108
  C       0.177774      2.716601      6.969221
  C      -0.565639      3.554063      5.910015
  C       0.470654      0.276152      6.771667
  C       0.558097      0.168123      5.256877
  N      -0.803334      0.053449      4.741749
  H      -0.127471      3.352810      4.916950
  H      -0.419082      4.632414      6.102531
  H       1.238710      2.593050      6.710862
  H       0.129278      3.198981      7.955897
  H       1.159060     -0.709635      4.971913
  H       1.069785      1.056563      4.840064
  H       0.052057     -0.657542      7.171087
  H       1.445551      0.460865      7.255172
  H      -2.890007      0.194169      9.136823
  H      -1.814860     -0.873806      8.227029
  H      -1.684488      2.173087      8.562374
  H      -0.486407      0.993539      9.167964
  C      -2.874159      4.051518      6.629227
  C      -3.170610      5.375809      5.915655
  O      -4.263322      5.197491      4.977654
  C      -4.026976      5.387702      3.667162
  O      -2.960809      5.729838      3.181745
  C      -5.283993      5.125065      2.866562
  N      -6.100603      4.195093      3.344938
  C      -7.240517      3.958800      2.649053
  N      -7.670358      4.599361      1.579459
  C      -6.840546      5.552289      1.070465
  C      -7.244525      6.249903     -0.095357
  C      -6.411627      7.190275     -0.658501
  C      -5.151369      7.470513     -0.077830
  C      -4.731707      6.817656      1.062239
  C      -5.568923      5.846058      1.668875
  C      -1.127461     -1.156651      3.978309
  C      -1.708910     -0.936601      2.550591
  O      -2.256970      0.342527      2.261687
  C      -3.320372      0.839225      3.158616
  O      -3.454457      0.018796      4.260794
  C      -4.548583      0.988840      2.268969
  N      -5.626914      0.285340      2.571663
  C      -6.705918      0.433153      1.753919
  N      -6.821637      1.211947      0.696879
  C      -5.718768      1.959483      0.376453
  C      -5.773674      2.836648     -0.735366
  C      -4.675184      3.599914     -1.072172
  C      -3.481921      3.511677     -0.321085
  C      -3.396194      2.662278      0.762954
  C      -4.515332      1.876318      1.143589
  C      -4.252853     -0.472153      6.984678
  C      -5.335775     -0.028568      7.961952
  O      -5.828357      1.300654      7.657889
  C      -6.842878      1.360377      6.773721
  O      -7.337272      0.385245      6.234418
  C      -7.301065      2.787721      6.558848
  N      -6.543518      3.735123      7.094672
  C      -6.920963      5.019737      6.895506
  N      -7.959568      5.452914      6.208657
  C      -8.756645      4.495979      5.653835
  C      -9.878232      4.912239      4.894676
  C     -10.711355      3.976978      4.322770
  C     -10.460481      2.595507      4.497868
  C      -9.375090      2.155340      5.226977
  C      -8.483263      3.093508      5.814019
  H      -2.478894      4.311965      7.636433
  H      -3.830719      3.533435      6.802142
  H      -2.289957      5.752013      5.378112
  H      -3.516059      6.136669      6.629792
  H      -7.867865      3.149191      3.027070
  H      -8.216324      6.002344     -0.523902
  H      -6.718378      7.722284     -1.560714
  H      -4.501490      8.214266     -0.541930
  H      -3.754675      7.025962      1.494039
  H      -1.851781     -1.759513      4.547126
  H      -0.207423     -1.756354      3.873072
  H      -2.449118     -1.737630      2.368510
  H      -0.908417     -1.040592      1.801704
  H      -7.578271     -0.172476      2.022413
  H      -6.700692      2.901308     -1.304426
  H      -4.730169      4.284873     -1.920117
  H      -2.621767      4.122782     -0.598771
  H      -2.469889      2.582895      1.330283
  H      -4.657843     -0.463161      5.965470
  H      -4.008304     -1.525578      7.232914
  H      -6.169992     -0.742845      7.931770
  H      -4.962986      0.056836      8.990723
  H      -6.286668      5.778641      7.361990
  H     -10.045814      5.983807      4.781630
  H     -11.569108      4.298584      3.730013
  H     -11.132423      1.866261      4.042770
  H      -9.176411      1.093546      5.344407
  N      -2.853154      2.064079      3.741280
  H      -3.352952      2.931379      3.574484
97
Coordinates from ORCA-job orca E -6651.795430558215
  N      -1.968536      3.190108      5.927304
  Mo     -2.212976      1.230967      5.454645
  N      -3.042328      0.345383      7.023229
  C      -2.257428      0.152926      8.241359
  C      -1.192739      1.225520      8.351342
  N      -0.480035      1.384066      7.060844
  C       0.176836      2.721456      6.962100
  C      -0.573643      3.555716      5.905582
  C       0.467966      0.280042      6.772058
  C       0.558978      0.175486      5.257392
  N      -0.800904      0.064526      4.736105
  H      -0.143037      3.351050      4.909887
  H      -0.424959      4.634698      6.092867
  H       1.236183      2.596937      6.697700
  H       0.134378      3.205810      7.948108
  H       1.159399     -0.702595      4.972316
  H       1.073763      1.063909      4.844354
  H       0.046034     -0.653361      7.168731
  H       1.442008      0.462079      7.258450
  H      -2.889909      0.214632      9.145189
  H      -1.812543     -0.863628      8.249918
  H      -1.682249      2.185677      8.560021
  H      -0.482228      1.010193      9.169503
  C      -2.877174      4.055181      6.639555
  C      -3.171829      5.380974      5.929055
  O      -4.256974      5.203079      4.982514
  C      -4.014284      5.411629      3.675711
  O      -2.947084      5.764803      3.200990
  C      -5.266451      5.155143      2.865396
  N      -6.088207      4.224538      3.333435
  C      -7.224905      3.995032      2.629570
  N      -7.645545      4.641438      1.559727
  C      -6.809728      5.594545      1.060682
  C      -7.203029      6.297279     -0.105663
  C      -6.363511      7.237792     -0.659049
  C      -5.107398      7.513734     -0.067206
  C      -4.698400      6.855933      1.073935
  C      -5.541981      5.883093      1.669690
  C      -1.121059     -1.144643      3.969194
  C      -1.718025     -0.923629      2.547951
  O      -2.275147      0.353826      2.268010
  C      -3.336585      0.836513      3.171664
  O      -3.453966      0.011797      4.273800
  C      -4.575617      0.973766      2.294751
  N      -5.647567      0.268626      2.615964
  C      -6.736909      0.405920      1.810242
  N      -6.867334      1.173349      0.746550
  C      -5.771008      1.921486      0.406285
  C      -5.841389      2.786241     -0.714233
  C      -4.751158      3.553601     -1.068276
  C      -3.551195      3.482528     -0.325673
  C      -3.449951      2.644144      0.765648
  C      -4.559675      1.852889      1.162400
  C      -4.240853     -0.485411      6.992928
  C      -5.330916     -0.045500      7.963726
  O      -5.824297      1.283074      7.657813
  C      -6.828502      1.342171      6.761672
  O      -7.315132      0.366854      6.215820
  C      -7.286770      2.769125      6.543511
  N      -6.538108      3.716698      7.091244
  C      -6.918688      5.001051      6.894742
  N      -7.954097      5.433522      6.202845
  C      -8.741182      4.476325      5.634253
  C      -9.858218      4.892234      4.868273
  C     -10.679760      3.956727      4.280066
  C     -10.421059      2.575374      4.444577
  C      -9.340298      2.135577      5.180885
  C      -8.461275      3.074171      5.786308
  H      -2.478055      4.314445      7.645765
  H      -3.834369      3.539195      6.815012
  H      -2.288552      5.762190      5.399461
  H      -3.524435      6.137994      6.643981
  H      -7.857097      3.185542      2.999733
  H      -8.172168      6.053790     -0.542508
  H      -6.662009      7.773589     -1.561807
  H      -4.452780      8.258437     -0.523067
  H      -3.725350      7.061690      1.515649
  H      -1.833289     -1.758701      4.541594
  H      -0.196019     -1.734233      3.851521
  H      -2.456541     -1.727143      2.370734
  H      -0.924579     -1.021575      1.790900
  H      -7.604487     -0.198834      2.095617
  H      -6.774625      2.838902     -1.274508
  H      -4.817986      4.229304     -1.922819
  H      -2.698487      4.098303     -0.615784
  H      -2.519113      2.578236      1.327270
  H      -4.642503     -0.486062      5.972528
  H      -3.987976     -1.534969      7.249298
  H      -6.163089     -0.761888      7.926157
  H      -4.966383      0.038932      8.995538
  H      -6.290680      5.759884      7.369858
  H     -10.031290      5.963668      4.762439
  H     -11.533684      4.278069      3.681656
  H     -11.083023      1.846014      3.975248
  H      -9.135590      1.074083      5.290612
  N      -2.878112      2.065225      3.753489
  H      -3.397262      2.923606      3.597916
97
Coordinates from ORCA-job orca E -6651.795751195311
  N      -1.976287      3.191497      5.933456
  Mo     -2.216478      1.231216      5.459052
  N      -3.037485      0.343281      7.029785
  C      -2.254582      0.162627      8.250937
  C      -1.190057      1.236014      8.352862
  N      -0.480667      1.388946      7.060055
  C       0.176071      2.725814      6.954687
  C      -0.581295      3.556954      5.900807
  C       0.465584      0.283656      6.771147
  C       0.559142      0.182811      5.256500
  N      -0.799619      0.075372      4.730130
  H      -0.157992      3.348893      4.902675
  H      -0.430537      4.636520      6.082988
  H       1.233770      2.600477      6.684108
  H       0.139686      3.212100      7.939995
  H       1.158947     -0.695380      4.970565
  H       1.076446      1.071454      4.847117
  H       0.040909     -0.649624      7.165229
  H       1.439145      0.463049      7.259644
  H      -2.888957      0.233066      9.152823
  H      -1.810107     -0.853951      8.269684
  H      -1.679044      2.197130      8.558107
  H      -0.477415      1.024819      9.170281
  C      -2.879392      4.058072      6.650280
  C      -3.172728      5.385638      5.943730
  O      -4.250150      5.207635      4.988841
  C      -4.001461      5.434518      3.686084
  O      -2.933915      5.800185      3.222105
  C      -5.248203      5.181954      2.866208
  N      -6.072189      4.247629      3.322570
  C      -7.204980      4.022686      2.610561
  N      -7.618281      4.675214      1.541452
  C      -6.779235      5.631483      1.053640
  C      -7.163624      6.339740     -0.112282
  C      -6.320253      7.283662     -0.654313
  C      -5.069402      7.558313     -0.050598
  C      -4.669408      6.895116      1.090636
  C      -5.516441      5.917688      1.673714
  C      -1.115863     -1.132793      3.959545
  C      -1.727489     -0.910859      2.544670
  O      -2.294523      0.364357      2.273737
  C      -3.353724      0.833379      3.184316
  O      -3.454480      0.004489      4.286093
  C      -4.602820      0.958348      2.319578
  N      -5.668283      0.251605      2.658529
  C      -6.767276      0.378197      1.864339
  N      -6.911819      1.133775      0.794038
  C      -5.822294      1.882759      0.434950
  C      -5.907856      2.734952     -0.693948
  C      -4.826222      3.506718     -1.064390
  C      -3.620245      3.453299     -0.329688
  C      -3.503827      2.626147      0.768720
  C      -4.603807      1.829192      1.180740
  C      -4.230432     -0.495957      7.001730
  C      -5.326288     -0.058295      7.966884
  O      -5.820165      1.269450      7.658088
  C      -6.815028      1.327275      6.751315
  O      -7.294841      0.351339      6.200681
  C      -7.272973      2.753790      6.528760
  N      -6.534301      3.701708      7.089204
  C      -6.917717      4.985623      6.894247
  N      -7.948663      5.417134      6.195297
  C      -8.724583      4.459551      5.612113
  C      -9.835553      4.874764      4.837028
  C     -10.644122      3.938949      4.231476
  C     -10.377743      2.557969      4.386618
  C      -9.303157      2.118851      5.132399
  C      -8.438366      3.057906      5.757277
  H      -2.475761      4.315525      7.655338
  H      -3.837093      3.544023      6.828405
  H      -2.287103      5.772360      5.422157
  H      -3.532721      6.138352      6.659701
  H      -7.839697      3.211189      2.971918
  H      -8.129171      6.098047     -0.557988
  H      -6.611879      7.823581     -1.556862
  H      -4.412253      8.306554     -0.496907
  H      -3.701079      7.100346      1.542689
  H      -1.816337     -1.757618      4.535037
  H      -0.186150     -1.712391      3.829921
  H      -2.463404     -1.717518      2.371622
  H      -0.940580     -1.001925      1.780078
  H      -7.630016     -0.225372      2.166160
  H      -6.846717      2.775153     -1.245950
  H      -4.904648      4.172999     -1.925346
  H      -2.775208      4.073915     -0.631692
  H      -2.568915      2.574100      1.324967
  H      -4.629594     -0.505345      5.980551
  H      -3.970350     -1.541894      7.265614
  H      -6.156710     -0.776466      7.923817
  H      -4.968629      0.026297      9.001088
  H      -6.296904      5.744512      7.378705
  H     -10.013984      5.945912      4.737478
  H     -11.492964      4.259802      3.625637
  H     -11.028554      1.828453      3.902192
  H      -9.092432      1.057839      5.235345
  N      -2.903888      2.066126      3.765738
  H      -3.442050      2.915438      3.622749
97
Coordinates from ORCA-job orca E -6651.796067342644
  N      -1.984310      3.192887      5.939345
  Mo     -2.220670      1.231747      5.462876
  N      -3.033267      0.341759      7.035946
  C      -2.251549      0.171592      8.259314
  C      -1.187111      1.245550      8.353756
  N      -0.481396      1.393617      7.058648
  C       0.175009      2.730001      6.946981
  C      -0.589332      3.558240      5.895964
  C       0.463093      0.287290      6.768930
  C       0.558508      0.190458      5.254261
  N      -0.799382      0.086476      4.723469
  H      -0.173310      3.347014      4.895441
  H      -0.436587      4.638329      6.073288
  H       1.230998      2.604067      6.670044
  H       0.144789      3.218024      7.931647
  H       1.157687     -0.687694      4.967006
  H       1.077981      1.079468      4.848476
  H       0.036049     -0.646024      7.160421
  H       1.436418      0.464028      7.259010
  H      -2.887208      0.249629      9.159692
  H      -1.807424     -0.844927      8.286725
  H      -1.675418      2.207495      8.556479
  H      -0.472188      1.037745      9.170087
  C      -2.881534      4.060280      6.662009
  C      -3.173783      5.390016      5.960358
  O      -4.243016      5.211955      4.996797
  C      -3.988346      5.457086      3.698372
  O      -2.920602      5.835102      3.245244
  C      -5.229378      5.207553      2.869115
  N      -6.054331      4.268679      3.313934
  C      -7.183172      4.047176      2.594191
  N      -7.589931      4.705135      1.525787
  C      -6.748815      5.665260      1.048906
  C      -7.125037      6.378195     -0.116762
  C      -6.279073      7.326478     -0.647473
  C      -5.034185      7.601835     -0.031646
  C      -4.642475      6.934031      1.109815
  C      -5.491430      5.950778      1.680017
  C      -1.111800     -1.120328      3.948768
  C      -1.737682     -0.897059      2.540347
  O      -2.315011      0.375702      2.278930
  C      -3.371759      0.830719      3.196762
  O      -3.455596     -0.002517      4.297850
  C      -4.630519      0.943293      2.344059
  N      -5.689201      0.234678      2.700095
  C      -6.797444      0.350571      1.917303
  N      -6.955847      1.094089      0.840563
  C      -5.873318      1.843908      0.463118
  C      -5.973943      2.683463     -0.673813
  C      -4.901131      3.459759     -1.060127
  C      -3.689572      3.424145     -0.333119
  C      -3.558224      2.608467      0.772210
  C      -4.648188      1.805633      1.198946
  C      -4.221205     -0.504952      7.010897
  C      -5.321393     -0.068642      7.971662
  O      -5.815803      1.258121      7.659484
  C      -6.802756      1.314006      6.743806
  O      -7.277302      0.336858      6.190859
  C      -7.259555      2.739996      6.515143
  N      -6.531578      3.688437      7.088474
  C      -6.917199      4.971848      6.893450
  N      -7.942454      5.402136      6.185551
  C      -8.706377      4.444023      5.587495
  C      -9.809719      4.858254      4.801105
  C     -10.604130      3.922036      4.177578
  C     -10.330366      2.541636      4.324837
  C      -9.263551      2.103437      5.082319
  C      -8.414312      3.043000      5.727445
  H      -2.472865      4.315169      7.665877
  H      -3.839646      3.548062      6.842870
  H      -2.285901      5.782837      5.447312
  H      -3.541645      6.137807      6.677692
  H      -7.819537      3.233255      2.947067
  H      -8.086506      6.136933     -0.571422
  H      -6.564415      7.869891     -1.549933
  H      -4.375622      8.354485     -0.468326
  H      -3.679422      7.140203      1.572421
  H      -1.800549     -1.755849      4.526921
  H      -0.177678     -1.689890      3.807114
  H      -2.470506     -1.707149      2.370824
  H      -0.957131     -0.980543      1.768505
  H      -7.655247     -0.251560      2.235193
  H      -6.918088      2.710947     -1.217686
  H      -4.990950      4.116487     -1.927311
  H      -2.852403      4.049684     -0.646663
  H      -2.619633      2.570668      1.323373
  H      -4.618870     -0.522362      5.989387
  H      -3.954634     -1.547497      7.281661
  H      -6.150290     -0.788399      7.924937
  H      -4.969029      0.016931      9.007603
  H      -6.304117      5.730989      7.387367
  H      -9.993170      5.929001      4.706611
  H     -11.446603      4.242189      3.562571
  H     -10.968912      1.811923      3.824663
  H      -9.046974      1.043060      5.179561
  N      -2.930792      2.066947      3.777476
  H      -3.487941      2.906629      3.647634
97
Coordinates from ORCA-job orca E -6651.796381166455
  N      -1.992927      3.193784      5.945726
  Mo     -2.224913      1.232302      5.465667
  N      -3.029514      0.339905      7.040487
  C      -2.248914      0.178751      8.265781
  C      -1.184664      1.253184      8.354069
  N      -0.482260      1.397908      7.057050
  C       0.172997      2.734207      6.940183
  C      -0.598294      3.559827      5.892229
  C       0.461022      0.291314      6.765681
  C       0.558388      0.199618      5.250946
  N      -0.798504      0.098800      4.715690
  H      -0.189109      3.346153      4.889416
  H      -0.444152      4.640398      6.065338
  H       1.227379      2.608485      6.657058
  H       0.148413      3.223341      7.924463
  H       1.157479     -0.677877      4.961647
  H       1.079433      1.089648      4.849464
  H       0.032095     -0.642527      7.153893
  H       1.434071      0.465459      7.257406
  H      -2.885879      0.263080      9.164671
  H      -1.805012     -0.837613      8.300503
  H      -1.672445      2.215673      8.555208
  H      -0.467696      1.047980      9.169304
  C      -2.884715      4.061077      6.674736
  C      -3.176623      5.393008      5.978449
  O      -4.236507      5.214254      5.005256
  C      -3.974613      5.476449      3.711558
  O      -2.906429      5.866543      3.270245
  C      -5.209116      5.229366      2.871987
  N      -6.034862      4.285811      3.304813
  C      -7.159344      4.067571      2.576899
  N      -7.559147      4.730775      1.509036
  C      -6.715859      5.694609      1.043273
  C      -7.083234      6.411971     -0.122414
  C      -6.234635      7.364719     -0.641269
  C      -4.996381      7.641201     -0.012520
  C      -4.613629      6.968962      1.129404
  C      -5.464496      5.979794      1.686122
  C      -1.106063     -1.106132      3.935695
  C      -1.744981     -0.880635      2.533585
  O      -2.333284      0.389303      2.282725
  C      -3.388441      0.828691      3.207482
  O      -3.455417     -0.009943      4.306777
  C      -4.656129      0.928251      2.366034
  N      -5.706922      0.215672      2.737325
  C      -6.823723      0.319731      1.965304
  N      -6.996047      1.051275      0.882557
  C      -5.921596      1.803929      0.488510
  C      -6.037750      2.631232     -0.655731
  C      -4.975280      3.414649     -1.055874
  C      -3.759168      3.398907     -0.335331
  C      -3.612397      2.594343      0.776217
  C      -4.690809      1.782849      1.215611
  C      -4.213646     -0.512553      7.018857
  C      -5.316737     -0.075795      7.976117
  O      -5.811472      1.249863      7.659726
  C      -6.793913      1.302989      6.738859
  O      -7.266728      0.323991      6.187833
  C      -7.247953      2.728673      6.502082
  N      -6.528390      3.677773      7.084835
  C      -6.915203      4.960748      6.888518
  N      -7.936198      5.389776      6.173853
  C      -8.690461      4.431064      5.564502
  C      -9.787890      4.844267      4.769358
  C     -10.570392      3.907691      4.131383
  C     -10.289697      2.527982      4.271679
  C      -9.229084      2.090717      5.038445
  C      -8.393355      3.030663      5.700443
  H      -2.471036      4.313119      7.677456
  H      -3.842928      3.550065      6.858210
  H      -2.286500      5.793021      5.475004
  H      -3.553893      6.135068      6.697034
  H      -7.797733      3.251702      2.921584
  H      -8.040141      6.170884     -0.586694
  H      -6.513178      7.911382     -1.543891
  H      -4.336368      8.398289     -0.439190
  H      -3.656326      7.176113      1.603201
  H      -1.783226     -1.752896      4.515275
  H      -0.167412     -1.665088      3.782360
  H      -2.473751     -1.694644      2.365896
  H      -0.970058     -0.954967      1.755255
  H      -7.675882     -0.282160      2.298165
  H      -6.986498      2.644178     -1.192287
  H      -5.076814      4.062088     -1.928756
  H      -2.931050      4.031373     -0.658880
  H      -2.670932      2.572662      1.323321
  H      -4.610431     -0.537361      5.997285
  H      -3.941990     -1.552005      7.296326
  H      -6.144602     -0.796693      7.927922
  H      -4.968016      0.011843      9.013121
  H      -6.307587      5.720236      7.388754
  H      -9.975782      5.914587      4.678942
  H     -11.407816      4.227130      3.509171
  H     -10.917543      1.798136      3.758346
  H      -9.007149      1.031019      5.130832
  N      -2.958033      2.069035      3.789101
  H      -3.535344      2.897891      3.674070
97
Coordinates from ORCA-job orca E -6651.796683411712
  N      -2.001293      3.194654      5.952300
  Mo     -2.229337      1.233127      5.468377
  N      -3.025894      0.337714      7.044602
  C      -2.246039      0.184534      8.271401
  C      -1.182067      1.259572      8.354123
  N      -0.483247      1.401835      7.055160
  C       0.170849      2.738094      6.933753
  C      -0.607145      3.561528      5.889085
  C       0.458892      0.295204      6.761616
  C       0.557899      0.209073      5.246784
  N      -0.798122      0.111479      4.707461
  H      -0.204594      3.345886      4.884013
  H      -0.451733      4.642489      6.058526
  H       1.223653      2.612712      6.644631
  H       0.151671      3.227962      7.917802
  H       1.156963     -0.667614      4.955141
  H       1.080306      1.100264      4.849663
  H       0.028186     -0.639305      7.146293
  H       1.431753      0.466609      7.254844
  H      -2.883993      0.274371      9.169055
  H      -1.802278     -0.831629      8.312506
  H      -1.669410      2.222400      8.554439
  H      -0.462869      1.056497      9.167969
  C      -2.887893      4.061531      6.687624
  C      -3.178950      5.395970      5.997236
  O      -4.229237      5.216999      5.014313
  C      -3.959700      5.495018      3.725496
  O      -2.891127      5.896916      3.296248
  C      -5.187129      5.249138      2.875425
  N      -6.012376      4.299729      3.295805
  C      -7.131758      4.083136      2.559204
  N      -7.525254      4.751323      1.492004
  C      -6.681086      5.720102      1.037860
  C      -7.040228      6.441764     -0.127670
  C      -6.190139      7.400080     -0.634217
  C      -4.958963      7.678712      0.007543
  C      -4.584600      7.002148      1.149721
  C      -5.436380      6.006342      1.692769
  C      -1.101033     -1.091167      3.921704
  C      -1.752387     -0.862751      2.525898
  O      -2.350997      0.404562      2.286319
  C      -3.404826      0.827891      3.217830
  O      -3.455213     -0.016458      4.314835
  C      -4.680714      0.914297      2.386888
  N      -5.722535      0.195306      2.770967
  C      -6.846618      0.285801      2.008060
  N      -7.032653      1.005830      0.919945
  C      -5.967419      1.763845      0.511844
  C      -6.098893      2.579158     -0.639144
  C      -5.047961      3.372048     -1.050796
  C      -3.828693      3.378143     -0.334995
  C      -3.666629      2.584357      0.782215
  C      -4.732332      1.761918      1.232032
  C      -4.207179     -0.519078      7.026409
  C      -5.312652     -0.080755      7.980297
  O      -5.807302      1.243767      7.658904
  C      -6.787140      1.293638      6.734852
  O      -7.260150      0.312390      6.188128
  C      -7.237667      2.718982      6.488672
  N      -6.524283      3.669162      7.077204
  C      -6.911042      4.951731      6.877427
  N      -7.928560      5.379166      6.156980
  C      -8.675490      4.419457      5.540149
  C      -9.767972      4.831226      4.737489
  C     -10.541197      3.893889      4.089321
  C     -10.255368      2.514888      4.225942
  C      -9.200005      2.078953      5.000756
  C      -8.374984      3.019628      5.675038
  H      -2.469644      4.310107      7.689502
  H      -3.846380      3.551802      6.873033
  H      -2.286542      5.803116      5.503736
  H      -3.565559      6.132044      6.717178
  H      -7.771065      3.264333      2.895299
  H      -7.992087      6.199870     -0.601821
  H      -6.462385      7.949936     -1.536830
  H      -4.298317      8.440925     -0.408876
  H      -3.633403      7.210958      1.634815
  H      -1.767038     -1.748859      4.502117
  H      -0.158247     -1.639778      3.756911
  H      -2.477185     -1.680425      2.359306
  H      -0.982944     -0.927683      1.741390
  H      -7.692257     -0.317817      2.353799
  H      -7.051117      2.575794     -1.169874
  H      -5.161068      4.010461     -1.928907
  H      -3.010570      4.019309     -0.666790
  H      -2.723233      2.580215      1.326439
  H      -4.603149     -0.550703      6.004798
  H      -3.931662     -1.555730      7.310409
  H      -6.139817     -0.802464      7.931624
  H      -4.966958      0.009588      9.018083
  H      -6.307049      5.711961      7.381005
  H      -9.958985      5.901136      4.648784
  H     -11.374463      4.212263      3.461016
  H     -10.874748      1.784571      3.703089
  H      -8.974387      1.019866      5.091073
  N      -2.985068      2.071638      3.800758
  H      -3.581851      2.889268      3.700624
97
Coordinates from ORCA-job orca E -6651.796972590606
  N      -2.008271      3.195493      5.958177
  Mo     -2.233539      1.233966      5.470935
  N      -3.022474      0.336266      7.048844
  C      -2.243163      0.190693      8.276912
  C      -1.179013      1.265931      8.353843
  N      -0.483855      1.405374      7.052809
  C       0.169653      2.741292      6.926749
  C      -0.614581      3.562789      5.885298
  C       0.456658      0.298223      6.757234
  C       0.556872      0.216830      5.242347
  N      -0.798460      0.122831      4.699507
  H      -0.218667      3.345118      4.878034
  H      -0.457605      4.644068      6.051162
  H       1.220849      2.615765      6.631870
  H       0.155888      3.232023      7.910471
  H       1.155438     -0.659480      4.948692
  H       1.080937      1.108696      4.848925
  H       0.023861     -0.636593      7.138863
  H       1.429502      0.466664      7.251678
  H      -2.881830      0.286283      9.173470
  H      -1.799938     -0.825404      8.324350
  H      -1.665532      2.229293      8.553339
  H      -0.457544      1.064775      9.166194
  C      -2.889456      4.061925      6.700032
  C      -3.179733      5.399178      6.016244
  O      -4.220972      5.220572      5.024286
  C      -3.944486      5.514280      3.740466
  O      -2.876211      5.928899      3.323107
  C      -5.164741      5.268350      2.880292
  N      -5.987500      4.311334      3.287816
  C      -7.101347      4.094640      2.542561
  N      -7.490245      4.767984      1.476819
  C      -6.647414      5.743758      1.034916
  C      -7.000290      6.470174     -0.129516
  C      -6.150780      7.435869     -0.623399
  C      -4.926811      7.717935      0.030716
  C      -4.558984      7.036687      1.172254
  C      -5.409643      6.032608      1.701458
  C      -1.097674     -1.077562      3.908503
  C      -1.760970     -0.846423      2.518874
  O      -2.368547      0.418646      2.290152
  C      -3.420853      0.827052      3.227930
  O      -3.455437     -0.022330      4.322826
  C      -4.704361      0.900474      2.406951
  N      -5.737001      0.174679      2.802925
  C      -6.867575      0.250974      2.048311
  N      -7.066853      0.959416      0.955054
  C      -6.011138      1.723345      0.533936
  C      -6.157367      2.526276     -0.623766
  C      -5.118193      3.328815     -1.046283
  C      -3.896665      3.357440     -0.334466
  C      -3.719821      2.574798      0.788413
  C      -4.772534      1.741157      1.247966
  C      -4.201484     -0.523967      7.034171
  C      -5.309326     -0.083431      7.984368
  O      -5.803439      1.239994      7.657458
  C      -6.780407      1.286512      6.729961
  O      -7.253240      0.303010      6.187257
  C      -7.228006      2.711309      6.474682
  N      -6.521399      3.662902      7.069042
  C      -6.908482      4.944881      6.865452
  N      -7.922155      5.370254      6.138515
  C      -8.661151      4.409199      5.514228
  C      -9.748221      4.819019      4.703284
  C     -10.511699      3.880540      4.045220
  C     -10.220815      2.502382      4.179400
  C      -9.171108      2.068282      4.962951
  C      -8.357109      3.010075      5.648941
  H      -2.466573      4.306565      7.701126
  H      -3.848265      3.553532      6.887254
  H      -2.285420      5.813471      5.532317
  H      -3.575026      6.128968      6.737998
  H      -7.739650      3.271228      2.869383
  H      -7.946864      6.226325     -0.613167
  H      -6.418229      7.989282     -1.525277
  H      -4.267123      8.486576     -0.375254
  H      -3.614009      7.248184      1.668095
  H      -1.753210     -1.745119      4.489765
  H      -0.151422     -1.616727      3.732817
  H      -2.482481     -1.667153      2.353530
  H      -0.997041     -0.902957      1.728422
  H      -7.706457     -0.354890      2.405987
  H      -7.112358      2.506008     -1.149345
  H      -5.242402      3.957925     -1.929604
  H      -3.088728      4.007432     -0.674009
  H      -2.775046      2.588498      1.330133
  H      -4.596417     -0.562314      6.012456
  H      -3.922889     -1.557927      7.324853
  H      -6.135999     -0.805705      7.935309
  H      -4.966793      0.009822      9.022945
  H      -6.308776      5.706166      7.372587
  H      -9.942419      5.888434      4.615573
  H     -11.340496      4.197442      3.410298
  H     -10.831467      1.771284      3.647457
  H      -8.941855      1.009887      5.052071
  N      -3.010632      2.074104      3.812032
  H      -3.625240      2.880745      3.726002
97
Coordinates from ORCA-job orca E -6651.797259274957
  N      -2.014295      3.196439      5.963382
  Mo     -2.237630      1.234972      5.473163
  N      -3.019203      0.335487      7.053079
  C      -2.240171      0.197284      8.282141
  C      -1.175490      1.272407      8.353031
  N      -0.484159      1.408679      7.049825
  C       0.169218      2.744008      6.918970
  C      -0.621064      3.563913      5.880877
  C       0.454248      0.300551      6.752377
  C       0.555216      0.223033      5.237470
  N      -0.799602      0.132968      4.691645
  H      -0.231875      3.344319      4.871423
  H      -0.462325      4.645431      6.043376
  H       1.218739      2.617952      6.618383
  H       0.161032      3.235654      7.902311
  H       1.152825     -0.653345      4.942190
  H       1.081246      1.115069      4.847043
  H       0.019064     -0.634207      7.131486
  H       1.427261      0.465831      7.247707
  H      -2.879234      0.298865      9.177775
  H      -1.797797     -0.818853      8.335878
  H      -1.660847      2.236459      8.551740
  H      -0.451665      1.072987      9.163752
  C      -2.889952      4.062115      6.712167
  C      -3.179731      5.402473      6.035711
  O      -4.212409      5.224739      5.035296
  C      -3.929764      5.534531      3.756633
  O      -2.862282      5.962294      3.351027
  C      -5.142910      5.288264      2.886731
  N      -5.962285      4.323076      3.281422
  C      -7.070350      4.105412      2.527587
  N      -7.455450      4.783781      1.463569
  C      -6.615103      5.767391      1.034075
  C      -6.962922      6.498819     -0.128687
  C      -6.115330      7.472931     -0.609668
  C      -4.898718      7.759149      0.056411
  C      -4.536206      7.072955      1.196708
  C      -5.384441      6.059662      1.712001
  C      -1.096120     -1.065276      3.896053
  C      -1.771173     -0.831689      2.512562
  O      -2.386432      0.431555      2.294200
  C      -3.436784      0.826296      3.237946
  O      -3.456260     -0.027369      4.330994
  C      -4.727632      0.887235      2.426919
  N      -5.751291      0.155141      2.834534
  C      -6.887779      0.217201      2.087730
  N      -7.099579      0.913662      0.989245
  C      -6.053157      1.682985      0.555393
  C      -6.213159      2.472736     -0.609345
  C      -5.185309      3.283882     -1.042834
  C      -3.962185      3.334967     -0.334626
  C      -3.771500      2.564219      0.794267
  C      -4.811615      1.720400      1.263640
  C      -4.196287     -0.527584      7.042329
  C      -5.306074     -0.084281      7.989045
  O      -5.799554      1.237957      7.656236
  C      -6.773700      1.280686      6.725373
  O      -7.246351      0.294668      6.187186
  C      -7.218579      2.704642      6.460436
  N      -6.519326      3.658126      7.060414
  C      -6.907008      4.939289      6.852214
  N      -7.916461      5.361940      6.117963
  C      -8.646911      4.399035      5.486474
  C      -9.728037      4.806182      4.666316
  C     -10.481070      3.866022      3.998615
  C     -10.184951      2.488887      4.131587
  C      -9.141406      2.057318      4.924776
  C      -8.339125      3.000786      5.622140
  H      -2.462401      4.302360      7.712542
  H      -3.849042      3.554934      6.901079
  H      -2.283911      5.824112      5.561085
  H      -3.583211      6.125574      6.759788
  H      -7.706775      3.276820      2.845015
  H      -7.904075      6.252429     -0.621551
  H      -6.378925      8.030154     -1.510339
  H      -4.241015      8.534955     -0.338984
  H      -3.597542      7.287762      1.702897
  H      -1.741701     -1.741711      4.478387
  H      -0.147036     -1.595848      3.709824
  H      -2.490147     -1.654874      2.348873
  H      -1.012950     -0.880915      1.716221
  H      -7.720053     -0.390627      2.456922
  H      -7.170325      2.435565     -1.130221
  H      -5.319758      3.902969     -1.931727
  H      -3.164079      3.992918     -0.682056
  H      -2.825742      2.595449      1.333606
  H      -4.590398     -0.572690      6.020635
  H      -3.915079     -1.558902      7.339799
  H      -6.132407     -0.806978      7.940165
  H      -4.966310      0.012239      9.028234
  H      -6.312209      5.702077      7.362880
  H      -9.925555      5.874994      4.578707
  H     -11.304966      4.180888      3.356350
  H     -10.786274      1.756583      3.590759
  H      -8.908292      0.999747      5.013475
  N      -3.034862      2.076348      3.822399
  H      -3.665527      2.872442      3.749214
97
Coordinates from ORCA-job orca E -6651.797549571154
  N      -2.020878      3.197536      5.968790
  Mo     -2.241880      1.236283      5.475017
  N      -3.016174      0.334674      7.056652
  C      -2.237616      0.203806      8.286793
  C      -1.172576      1.278909      8.351967
  N      -0.484892      1.412264      7.046743
  C       0.168160      2.747104      6.911338
  C      -0.628242      3.565440      5.876703
  C       0.451557      0.303330      6.747326
  C       0.553564      0.230152      5.232398
  N      -0.800630      0.144051      4.683283
  H      -0.245748      3.344087      4.865085
  H      -0.467933      4.647197      6.035935
  H       1.215996      2.620717      6.605046
  H       0.165471      3.239508      7.894345
  H       1.150393     -0.646107      4.935317
  H       1.081507      1.122547      4.845364
  H       0.014003     -0.631500      7.123582
  H       1.424634      0.465397      7.243743
  H      -2.877249      0.311143      9.181366
  H      -1.795950     -0.812273      8.346749
  H      -1.656917      2.243570      8.549927
  H      -0.446518      1.081203      9.161149
  C      -2.891042      4.062113      6.724735
  C      -3.180544      5.405505      6.055773
  O      -4.204310      5.228381      5.046770
  C      -3.915481      5.554128      3.773511
  O      -2.848884      5.994748      3.379896
  C      -5.121351      5.307594      2.893818
  N      -5.937563      4.334721      3.275815
  C      -7.039702      4.116230      2.513261
  N      -7.420517      4.799318      1.450623
  C      -6.582297      5.790163      1.033331
  C      -6.924268      6.526029     -0.128304
  C      -6.078056      7.507749     -0.596655
  C      -4.869079      7.797901      0.081678
  C      -4.512689      7.107312      1.221277
  C      -5.358986      6.085624      1.722857
  C      -1.094131     -1.051755      3.882592
  C      -1.780899     -0.815432      2.505381
  O      -2.404187      0.445776      2.297884
  C      -3.452626      0.826092      3.247604
  O      -3.456667     -0.032168      4.338421
  C      -4.750597      0.874282      2.446556
  N      -5.764999      0.135815      2.865727
  C      -6.907190      0.183424      2.126808
  N      -7.131499      0.867613      1.023220
  C      -6.094590      1.642234      0.576634
  C      -6.268346      2.418426     -0.595030
  C      -5.252172      3.238263     -1.039424
  C      -4.027844      3.312213     -0.334890
  C      -3.823318      2.553714      0.799927
  C      -4.850437      1.699626      1.279062
  C      -4.191202     -0.531379      7.049572
  C      -5.303007     -0.085572      7.992820
  O      -5.795768      1.235550      7.654387
  C      -6.767263      1.274831      6.720382
  O      -7.240084      0.286527      6.186642
  C      -7.209052      2.698052      6.446137
  N      -6.516633      3.653170      7.051394
  C      -6.904566      4.933646      6.838834
  N      -7.910039      5.353920      6.097900
  C      -8.632500      4.389434      5.459626
  C      -9.707989      4.794283      4.630992
  C     -10.451129      3.852741      3.954142
  C     -10.150028      2.476576      4.085695
  C      -9.112356      2.047170      4.887783
  C      -8.321246      2.991977      5.595976
  H      -2.458733      4.297903      7.724327
  H      -3.850301      3.555964      6.915404
  H      -2.283325      5.834699      5.590740
  H      -3.592585      6.121712      6.782008
  H      -7.674513      3.282857      2.821442
  H      -7.859807      6.277296     -0.630599
  H      -6.337178      8.068307     -1.496559
  H      -4.212977      8.580242     -0.303336
  H      -3.580621      7.325169      1.738125
  H      -1.729484     -1.737448      4.465543
  H      -0.142201     -1.573270      3.685645
  H      -2.497014     -1.641250      2.342918
  H      -1.028385     -0.856758      1.703269
  H      -7.732733     -0.426180      2.507530
  H      -7.227443      2.364062     -1.111038
  H      -5.396844      3.847069     -1.933803
  H      -3.239915      3.978223     -0.690158
  H      -2.876922      2.602887      1.336885
  H      -4.584412     -0.583100      6.027905
  H      -3.907296     -1.560024      7.353651
  H      -6.129000     -0.808680      7.943926
  H      -4.966072      0.013982      9.032647
  H      -6.314105      5.697719      7.352638
  H      -9.908611      5.862536      4.543659
  H     -11.270381      4.165855      3.305121
  H     -10.742483      1.743323      3.536439
  H      -8.875657      0.990367      4.975982
  N      -3.059470      2.078955      3.832700
  H      -3.706224      2.863871      3.772993
97
Coordinates from ORCA-job orca E -6651.797849451439
  N      -2.028147      3.199393      5.975934
  Mo     -2.246971      1.238843      5.476861
  N      -3.013177      0.333777      7.059873
  C      -2.234944      0.209984      8.290901
  C      -1.169360      1.284895      8.350379
  N      -0.485923      1.415982      7.042915
  C       0.166889      2.750329      6.903509
  C      -0.636267      3.567910      5.873497
  C       0.448106      0.306183      6.740385
  C       0.550940      0.238570      5.225388
  N      -0.802670      0.157540      4.672902
  H      -0.261271      3.345521      4.859318
  H      -0.474212      4.649776      6.030070
  H       1.212817      2.623728      6.590841
  H       0.170316      3.242762      7.886517
  H       1.146650     -0.637546      4.925780
  H       1.081154      1.131393      4.842431
  H       0.007774     -0.628829      7.113002
  H       1.421372      0.464158      7.237913
  H      -2.874995      0.323145      9.184484
  H      -1.794208     -0.806103      8.356965
  H      -1.652424      2.250120      8.548376
  H      -0.440694      1.088361      9.157545
  C      -2.892620      4.062051      6.739994
  C      -3.182605      5.408747      6.079734
  O      -4.195748      5.231425      5.060813
  C      -3.899659      5.574346      3.793802
  O      -2.834522      6.030190      3.414245
  C      -5.095807      5.324089      2.902181
  N      -5.906671      4.341498      3.270376
  C      -7.000422      4.118362      2.496841
  N      -7.376602      4.804298      1.434281
  C      -6.542698      5.804509      1.030356
  C      -6.878419      6.542968     -0.131393
  C      -6.035585      7.534320     -0.585990
  C      -4.836762      7.832341      0.106968
  C      -4.487005      7.139242      1.247123
  C      -5.329311      6.107190      1.733947
  C      -1.093394     -1.034752      3.865653
  C      -1.793218     -0.794196      2.495761
  O      -2.424781      0.465116      2.301508
  C      -3.470782      0.828861      3.258102
  O      -3.457700     -0.035151      4.345636
  C      -4.776547      0.863704      2.468394
  N      -5.780250      0.117395      2.899337
  C      -6.928577      0.149610      2.169377
  N      -7.167036      0.821680      1.061467
  C      -6.141184      1.603107      0.601962
  C      -6.330442      2.365705     -0.575979
  C      -5.327712      3.195906     -1.031390
  C      -4.102436      3.294662     -0.331092
  C      -3.882294      2.548336      0.808949
  C      -4.894386      1.681985      1.297717
  C      -4.186211     -0.535099      7.056410
  C      -5.300087     -0.086900      7.996168
  O      -5.791754      1.233301      7.652380
  C      -6.760247      1.269453      6.714888
  O      -7.233347      0.279019      6.185449
  C      -7.198480      2.691955      6.431150
  N      -6.513770      3.648626      7.042665
  C      -6.901808      4.928428      6.825564
  N      -7.902479      5.346368      6.076975
  C      -8.615901      4.380400      5.430786
  C      -9.684611      4.783042      4.592405
  C     -10.416548      3.840243      3.905090
  C     -10.110245      2.465116      4.035165
  C      -9.079605      2.037780      4.847434
  C      -8.301082      2.983770      5.567834
  H      -2.455414      4.292728      7.738881
  H      -3.851842      3.556465      6.932177
  H      -2.284204      5.847190      5.625836
  H      -3.605009      6.116655      6.808280
  H      -7.631768      3.278658      2.794991
  H      -7.806378      6.288909     -0.644964
  H      -6.289904      8.096782     -1.486080
  H      -4.183875      8.622759     -0.266813
  H      -3.563568      7.363222      1.776576
  H      -1.717537     -1.730812      4.448649
  H      -0.138720     -1.546357      3.656384
  H      -2.506512     -1.622486      2.334055
  H      -1.047275     -0.826424      1.687200
  H      -7.746289     -0.462726      2.561863
  H      -7.291370      2.292622     -1.086490
  H      -5.483846      3.794401     -1.930788
  H      -3.326240      3.970211     -0.694156
  H      -2.935418      2.616852      1.343034
  H      -4.578460     -0.593363      6.034786
  H      -3.899692     -1.561042      7.367110
  H      -6.125875     -0.810232      7.946801
  H      -4.966221      0.015236      9.036738
  H      -6.316352      5.693737      7.343255
  H      -9.888452      5.850707      4.505405
  H     -11.230247      4.151672      3.248326
  H     -10.692675      1.731041      3.476377
  H      -8.839154      0.981795      4.935076
  N      -3.086657      2.084094      3.844537
  H      -3.750191      2.856654      3.799885
97
Coordinates from ORCA-job orca E -6651.798130485968
  N      -2.033636      3.200798      5.982333
  Mo     -2.251380      1.240563      5.479841
  N      -3.009562      0.332837      7.064750
  C      -2.231095      0.215679      8.296187
  C      -1.164705      1.290308      8.349569
  N      -0.485913      1.419086      7.039547
  C       0.166784      2.752906      6.896143
  C      -0.642478      3.569778      5.870422
  C       0.445587      0.308148      6.734176
  C       0.548147      0.244220      5.219145
  N      -0.805274      0.167889      4.664717
  H      -0.274398      3.346466      4.853929
  H      -0.478737      4.651728      6.024571
  H       1.210980      2.625962      6.577869
  H       0.175659      3.245526      7.879038
  H       1.142243     -0.632340      4.917702
  H       1.080589      1.136769      4.838608
  H       0.002712     -0.626644      7.104395
  H       1.419328      0.462504      7.232055
  H      -2.871057      0.334808      9.189100
  H      -1.791510     -0.800488      8.368227
  H      -1.646347      2.256118      8.547816
  H      -0.433104      1.094873      9.154385
  C      -2.893541      4.061917      6.752702
  C      -3.184028      5.411597      6.100349
  O      -4.189388      5.234912      5.074222
  C      -3.887679      5.590983      3.812273
  O      -2.823777      6.058550      3.443972
  C      -5.077138      5.341328      2.911768
  N      -5.886376      4.353417      3.269184
  C      -6.975023      4.130805      2.488092
  N      -7.346973      4.821590      1.427014
  C      -6.514119      5.827224      1.033883
  C      -6.845060      6.571498     -0.125546
  C      -6.003239      7.569288     -0.568377
  C      -4.810502      7.868613      0.134690
  C      -4.465854      7.169863      1.272946
  C      -5.306784      6.130812      1.747249
  C      -1.094574     -1.021951      3.853003
  C      -1.806517     -0.779125      2.489827
  O      -2.444042      0.478864      2.306401
  C      -3.487330      0.829647      3.268658
  O      -3.459430     -0.038072      4.353899
  C      -4.800000      0.851420      2.489040
  N      -5.792791      0.096783      2.930683
  C      -6.946512      0.112912      2.209010
  N      -7.198864      0.773357      1.097442
  C      -6.184739      1.562975      0.626576
  C      -6.389515      2.312726     -0.556756
  C      -5.400650      3.153626     -1.022611
  C      -4.174945      3.277020     -0.326687
  C      -3.939200      2.542286      0.817909
  C      -4.935807      1.663402      1.315815
  C      -4.181461     -0.537619      7.065255
  C      -5.297064     -0.086496      8.001672
  O      -5.787384      1.232800      7.652242
  C      -6.752865      1.265199      6.711294
  O      -7.226540      0.272273      6.187175
  C      -7.186350      2.686739      6.415379
  N      -6.509367      3.645905      7.031557
  C      -6.895935      4.924790      6.805894
  N      -7.889466      5.339398      6.046130
  C      -8.593450      4.370934      5.393352
  C      -9.652472      4.770131      4.541190
  C     -10.372515      3.824884      3.844662
  C     -10.063300      2.450803      3.978658
  C      -9.042661      2.026764      4.805180
  C      -8.277394      2.975190      5.536392
  H      -2.452716      4.288098      7.751238
  H      -3.852779      3.556685      6.945577
  H      -2.285145      5.857754      5.655100
  H      -3.613902      6.112351      6.831529
  H      -7.606051      3.288076      2.778552
  H      -7.768583      6.317081     -0.646890
  H      -6.253930      8.136144     -1.466731
  H      -4.158835      8.664499     -0.229468
  H      -3.547931      7.394941      1.811319
  H      -1.708880     -1.726068      4.436968
  H      -0.137997     -1.525520      3.633121
  H      -2.518259     -1.609055      2.330287
  H      -1.067041     -0.805050      1.675195
  H      -7.755686     -0.503833      2.611755
  H      -7.351700      2.220813     -1.062190
  H      -5.568343      3.742449     -1.926304
  H      -3.410729      3.962191     -0.697126
  H      -2.991979      2.629428      1.348701
  H      -4.572904     -0.602030      6.043739
  H      -3.893214     -1.561122      7.382398
  H      -6.122824     -0.809859      7.952004
  H      -4.966133      0.018315      9.042911
  H      -6.316262      5.692182      7.326958
  H      -9.857837      5.837197      4.450524
  H     -11.178299      4.133644      3.176972
  H     -10.634931      1.714920      3.411171
  H      -8.799891      0.971607      4.896056
  N      -3.110105      2.088187      3.856755
  H      -3.787068      2.850411      3.824456
97
Coordinates from ORCA-job orca E -6651.798398543303
  N      -2.046430      3.203134      5.989877
  Mo     -2.256622      1.244040      5.478915
  N      -3.008165      0.328902      7.062263
  C      -2.231617      0.217116      8.295334
  C      -1.167249      1.293798      8.347555
  N      -0.490544      1.424997      7.036939
  C       0.158651      2.760333      6.893725
  C      -0.656747      3.576282      5.872087
  C       0.441979      0.316207      6.728146
  C       0.548030      0.260469      5.213195
  N      -0.803669      0.186689      4.653268
  H      -0.292883      3.354596      4.853734
  H      -0.494402      4.658477      6.025876
  H       1.202017      2.636534      6.571504
  H       0.169870      3.251174      7.877502
  H       1.143735     -0.613944      4.908807
  H       1.081037      1.155364      4.838974
  H      -0.001842     -0.620479      7.092470
  H       1.414677      0.468147      7.228960
  H      -2.873621      0.338385      9.186520
  H      -1.790909     -0.798252      8.371529
  H      -1.650202      2.258581      8.547254
  H      -0.434112      1.099299      9.151246
  C      -2.905200      4.059895      6.765768
  C      -3.196920      5.412066      6.120914
  O      -4.189042      5.233804      5.082895
  C      -3.876622      5.602464      3.827259
  O      -2.812200      6.080165      3.474130
  C      -5.055750      5.352706      2.913566
  N      -5.866199      4.361913      3.259733
  C      -6.947161      4.139682      2.467694
  N      -7.309280      4.832510      1.404468
  C      -6.473803      5.840205      1.021918
  C      -6.792609      6.585622     -0.140100
  C      -5.947264      7.585566     -0.571827
  C      -4.763620      7.886843      0.145821
  C      -4.431412      7.187111      1.287178
  C      -5.275233      6.144996      1.749214
  C      -1.085951     -0.998898      3.832602
  C      -1.808100     -0.751699      2.475591
  O      -2.456138      0.502927      2.305794
  C      -3.499577      0.833590      3.272874
  O      -3.455023     -0.040949      4.353323
  C      -4.817780      0.838597      2.501527
  N      -5.797933      0.072700      2.951956
  C      -6.955735      0.069730      2.236948
  N      -7.221794      0.717632      1.121362
  C      -6.220593      1.517342      0.640377
  C      -6.440580      2.253321     -0.548654
  C      -5.467319      3.107484     -1.023064
  C      -4.243170      3.258787     -0.329571
  C      -3.992104      2.536789      0.819958
  C      -4.971445      1.642957      1.325272
  C      -4.177858     -0.544635      7.063659
  C      -5.294500     -0.095594      8.000090
  O      -5.784063      1.224766      7.653370
  C      -6.750469      1.259481      6.713215
  O      -7.228511      0.267487      6.191398
  C      -7.179775      2.682112      6.416297
  N      -6.506648      3.639242      7.039798
  C      -6.892117      4.918954      6.816320
  N      -7.882990      5.335865      6.054451
  C      -8.581868      4.369686      5.392806
  C      -9.636521      4.771729      4.536608
  C     -10.349228      3.829191      3.828851
  C     -10.036408      2.455207      3.954942
  C      -9.020593      2.028356      4.786010
  C      -8.263952      2.973751      5.529901
  H      -2.463242      4.281829      7.764967
  H      -3.863868      3.553011      6.957017
  H      -2.296703      5.868282      5.688840
  H      -3.639736      6.104195      6.852731
  H      -7.580749      3.296311      2.750865
  H      -7.709589      6.330539     -0.672564
  H      -6.188520      8.153036     -1.472381
  H      -4.109744      8.685045     -0.209159
  H      -3.521491      7.413633      1.838230
  H      -1.688831     -1.715232      4.413817
  H      -0.125419     -1.490086      3.602143
  H      -2.514641     -1.585515      2.313781
  H      -1.073334     -0.765618      1.656487
  H      -7.755561     -0.552738      2.649045
  H      -7.402783      2.140346     -1.050050
  H      -5.646506      3.686092     -1.931144
  H      -3.492646      3.955842     -0.705823
  H      -3.046352      2.645802      1.349440
  H      -4.569289     -0.611369      6.042340
  H      -3.886492     -1.566644      7.382800
  H      -6.120245     -0.818786      7.947438
  H      -4.965131      0.006308      9.042117
  H      -6.314133      5.684569      7.341910
  H      -9.843788      5.838857      4.451181
  H     -11.151312      4.140200      3.157764
  H     -10.601072      1.721733      3.377455
  H      -8.775625      0.973316      4.871770
  N      -3.134742      2.094466      3.865198
  H      -3.828125      2.843156      3.847233
97
Coordinates from ORCA-job orca E -6651.798688332264
  N      -2.054782      3.206430      6.001679
  Mo     -2.262216      1.249404      5.481504
  N      -3.004764      0.326818      7.064400
  C      -2.227197      0.218023      8.296997
  C      -1.162645      1.294698      8.346280
  N      -0.491165      1.428502      7.033410
  C       0.156203      2.764524      6.890357
  C      -0.666371      3.582127      5.875724
  C       0.439706      0.320600      6.717811
  C       0.545009      0.273489      5.202688
  N      -0.806581      0.205031      4.641143
  H      -0.309098      3.363098      4.854479
  H      -0.503661      4.664113      6.030463
  H       1.197842      2.642701      6.561855
  H       0.172600      3.252482      7.875507
  H       1.139925     -0.599740      4.893479
  H       1.079179      1.169827      4.833553
  H      -0.005712     -0.617385      7.076893
  H       1.413012      0.468056      7.218937
  H      -2.868640      0.341787      9.188268
  H      -1.786995     -0.797388      8.375397
  H      -1.644565      2.259114      8.549811
  H      -0.426204      1.098923      9.146682
  C      -2.910469      4.058790      6.785236
  C      -3.203372      5.414851      6.150633
  O      -4.183077      5.237739      5.101313
  C      -3.860739      5.620263      3.852437
  O      -2.796416      6.108944      3.514598
  C      -5.028513      5.367474      2.925403
  N      -5.836697      4.371132      3.260373
  C      -6.909286      4.145778      2.457885
  N      -7.264580      4.839819      1.393145
  C      -6.430177      5.852451      1.021041
  C      -6.740541      6.598636     -0.142698
  C      -5.895866      7.603999     -0.563410
  C      -4.721952      7.910979      0.167820
  C      -4.398574      7.210778      1.311424
  C      -5.240990      6.162247      1.761496
  C      -1.086105     -0.974979      3.811242
  C      -1.821439     -0.721342      2.462500
  O      -2.477646      0.531219      2.309089
  C      -3.518020      0.843059      3.283804
  O      -3.455569     -0.038842      4.358234
  C      -4.843709      0.833236      2.524481
  N      -5.810910      0.058466      2.987565
  C      -6.975118      0.038064      2.283677
  N      -7.257748      0.673442      1.165147
  C      -6.269893      1.480943      0.670039
  C      -6.507982      2.202734     -0.524015
  C      -5.550351      3.066968     -1.011649
  C      -4.325084      3.243523     -0.325981
  C      -4.055806      2.534528      0.827630
  C      -5.017852      1.629195      1.345306
  C      -4.173392     -0.548140      7.068593
  C      -5.291214     -0.096428      8.002563
  O      -5.780307      1.222657      7.650012
  C      -6.748946      1.252745      6.711720
  O      -7.233179      0.257801      6.201433
  C      -7.170029      2.674387      6.398677
  N      -6.498405      3.634341      7.019442
  C      -6.877983      4.913541      6.782828
  N      -7.863193      5.327363      6.012057
  C      -8.559279      4.358258      5.351679
  C      -9.606601      4.756830      4.484950
  C     -10.314480      3.811221      3.776342
  C     -10.003663      2.437705      3.911760
  C      -8.995642      2.014245      4.754024
  C      -8.245040      2.962645      5.500057
  H      -2.466074      4.274376      7.784951
  H      -3.868838      3.550867      6.975136
  H      -2.302314      5.881747      5.732017
  H      -3.658219      6.096800      6.884759
  H      -7.542350      3.299581      2.733973
  H      -7.650373      6.339932     -0.685597
  H      -6.130538      8.171817     -1.465493
  H      -4.069161      8.713997     -0.178133
  H      -3.497112      7.441778      1.874226
  H      -1.677437     -1.702595      4.390512
  H      -0.123303     -1.455356      3.567694
  H      -2.524870     -1.557484      2.299691
  H      -1.093688     -0.724192      1.637110
  H      -7.765014     -0.588547      2.708170
  H      -7.472117      2.070777     -1.017299
  H      -5.743224      3.635209     -1.923461
  H      -3.588355      3.950148     -0.711583
  H      -3.109265      2.663016      1.351471
  H      -4.564215     -0.619849      6.047393
  H      -3.880634     -1.568102      7.393040
  H      -6.116725     -0.819953      7.950899
  H      -4.963576      0.008743      9.044812
  H      -6.299899      5.681468      7.305015
  H      -9.811607      5.823735      4.391665
  H     -11.110651      4.119436      3.096975
  H     -10.563393      1.701813      3.332546
  H      -8.753077      0.959431      4.848226
  N      -3.161598      2.104197      3.879273
  H      -3.869160      2.840604      3.876561
97
Coordinates from ORCA-job orca E -6651.798984729184
  N      -2.070028      3.208907      6.017030
  Mo     -2.267140      1.255629      5.480971
  N      -3.002777      0.318844      7.058340
  C      -2.226383      0.208664      8.291407
  C      -1.164716      1.287989      8.345443
  N      -0.495470      1.432819      7.032795
  C       0.145190      2.772567      6.897183
  C      -0.683852      3.592650      5.889530
  C       0.438564      0.330803      6.708449
  C       0.547085      0.298079      5.193510
  N      -0.802626      0.231938      4.627012
  H      -0.328489      3.381169      4.866040
  H      -0.525224      4.674402      6.049761
  H       1.186687      2.658039      6.565616
  H       0.161520      3.254119      7.885487
  H       1.145318     -0.570630      4.878123
  H       1.079935      1.199051      4.833764
  H      -0.005974     -0.611350      7.057676
  H       1.410817      0.475228      7.212666
  H      -2.869359      0.328860      9.182079
  H      -1.784272     -0.806063      8.367845
  H      -1.648761      2.249641      8.556459
  H      -0.426452      1.089114      9.143466
  C      -2.929268      4.052363      6.805772
  C      -3.228390      5.410734      6.180220
  O      -4.190434      5.230249      5.115852
  C      -3.854207      5.622637      3.873821
  O      -2.790110      6.123475      3.553659
  C      -5.008958      5.366419      2.931686
  N      -5.816938      4.367060      3.257174
  C      -6.882607      4.140666      2.446007
  N      -7.230280      4.835124      1.379226
  C      -6.394137      5.849099      1.014669
  C      -6.694997      6.594681     -0.151819
  C      -5.848786      7.602247     -0.564141
  C      -4.683451      7.913210      0.179041
  C      -4.369900      7.214068      1.326020
  C      -5.212964      6.161999      1.766709
  C      -1.072115     -0.941801      3.784610
  C      -1.817476     -0.682536      2.442659
  O      -2.485450      0.565570      2.306511
  C      -3.526910      0.853022      3.286360
  O      -3.446201     -0.037628      4.352610
  C      -4.857482      0.822451      2.535122
  N      -5.810683      0.037884      3.010713
  C      -6.979497     -0.004639      2.315932
  N      -7.277686      0.614710      1.192481
  C      -6.304043      1.430828      0.683265
  C      -6.558934      2.134429     -0.518064
  C      -5.617638      3.008510     -1.019492
  C      -4.393265      3.213988     -0.340306
  C      -4.106866      2.521956      0.819508
  C      -5.051040      1.605815      1.350596
  C      -4.171723     -0.555578      7.060401
  C      -5.290933     -0.103224      7.992787
  O      -5.774756      1.218712      7.642966
  C      -6.745630      1.255419      6.706859
  O      -7.239850      0.263750      6.199812
  C      -7.159093      2.679898      6.396173
  N      -6.489740      3.634629      7.027395
  C      -6.864770      4.916175      6.796242
  N      -7.845652      5.336805      6.023746
  C      -8.538387      4.373494      5.351420
  C      -9.580097      4.779845      4.481569
  C     -10.282929      3.840659      3.759450
  C      -9.972346      2.466117      3.883911
  C      -8.970547      2.035093      4.729794
  C      -8.225901      2.976482      5.490355
  H      -2.486715      4.263508      7.807449
  H      -3.885423      3.538682      6.991224
  H      -2.327726      5.893509      5.779196
  H      -3.702479      6.079301      6.914650
  H      -7.517574      3.294272      2.717590
  H      -7.598766      6.333922     -0.703815
  H      -6.076036      8.169255     -1.468644
  H      -4.030030      8.718648     -0.159968
  H      -3.476221      7.448359      1.899603
  H      -1.650456     -1.684012      4.358664
  H      -0.104540     -1.406773      3.530087
  H      -2.514105     -1.523365      2.275183
  H      -1.094404     -0.670012      1.613300
  H      -7.758678     -0.636375      2.752598
  H      -7.523489      1.980582     -1.004391
  H      -5.823170      3.563187     -1.936868
  H      -3.670863      3.929716     -0.736196
  H      -3.160885      2.672503      1.338651
  H      -4.560853     -0.627050      6.038464
  H      -3.880040     -1.575496      7.385997
  H      -6.118505     -0.823986      7.936453
  H      -4.965966     -0.002559      9.036326
  H      -6.286410      5.679529      7.324926
  H      -9.784353      5.847571      4.396337
  H     -11.074636      4.154945      3.077641
  H     -10.527263      1.735524      3.293464
  H      -8.729733      0.979395      4.817532
  N      -3.187747      2.117006      3.891104
  H      -3.913203      2.836770      3.905275
97
Coordinates from ORCA-job orca E -6651.799249843623
  N      -2.077720      3.213429      6.031588
  Mo     -2.269911      1.264466      5.481988
  N      -2.997265      0.315294      7.055435
  C      -2.218297      0.200649      8.286330
  C      -1.157646      1.280834      8.343706
  N      -0.493176      1.436337      7.030035
  C       0.142210      2.778870      6.901155
  C      -0.693233      3.602878      5.901645
  C       0.441579      0.339033      6.694667
  C       0.549007      0.320042      5.179756
  N      -0.800563      0.257907      4.612636
  H      -0.340864      3.398610      4.875663
  H      -0.536990      4.684065      6.067631
  H       1.182951      2.670292      6.565220
  H       0.160470      3.254050      7.892504
  H       1.148682     -0.544825      4.856747
  H       1.080518      1.224877      4.827661
  H      -0.002382     -0.606509      7.035504
  H       1.414486      0.479049      7.199043
  H      -2.859779      0.316402      9.178698
  H      -1.775318     -0.814070      8.357595
  H      -1.641719      2.240313      8.564059
  H      -0.416224      1.076949      9.137599
  C      -2.938642      4.051202      6.824173
  C      -3.239308      5.412067      6.205226
  O      -4.186317      5.232930      5.127729
  C      -3.833413      5.624375      3.890161
  O      -2.763282      6.120473      3.582986
  C      -4.981101      5.377752      2.936838
  N      -5.806249      4.392760      3.261837
  C      -6.871713      4.180103      2.447070
  N      -7.202341      4.873913      1.374789
  C      -6.346728      5.870612      1.008185
  C      -6.628322      6.613556     -0.164646
  C      -5.763770      7.605020     -0.577561
  C      -4.598979      7.903042      0.171628
  C      -4.304201      7.206751      1.325273
  C      -5.165616      6.169767      1.766097
  C      -1.063850     -0.907111      3.755923
  C      -1.820446     -0.637957      2.422275
  O      -2.499122      0.606265      2.307443
  C      -3.539618      0.867456      3.295048
  O      -3.437688     -0.032652      4.350803
  C      -4.876378      0.816147      2.554952
  N      -5.813216      0.019492      3.043146
  C      -6.988459     -0.043742      2.361322
  N      -7.306393      0.564444      1.236970
  C      -6.349754      1.392678      0.714322
  C      -6.626213      2.084595     -0.489090
  C      -5.703582      2.970826     -1.003444
  C      -4.477612      3.201116     -0.335379
  C      -4.169958      2.520852      0.825906
  C      -5.093734      1.591453      1.369415
  C      -4.166862     -0.558043      7.057878
  C      -5.286371     -0.103151      7.989205
  O      -5.771863      1.217215      7.635262
  C      -6.750845      1.249346      6.707158
  O      -7.250954      0.255152      6.211001
  C      -7.165530      2.672259      6.390692
  N      -6.505598      3.629829      7.027558
  C      -6.884096      4.909821      6.793898
  N      -7.862232      5.326342      6.015742
  C      -8.544525      4.360355      5.336530
  C      -9.582022      4.762412      4.459673
  C     -10.272677      3.820804      3.728951
  C      -9.953309      2.448133      3.851009
  C      -8.955906      2.021264      4.704172
  C      -8.224964      2.964907      5.474914
  H      -2.497177      4.257973      7.827369
  H      -3.894115      3.535103      7.006266
  H      -2.337578      5.905652      5.820066
  H      -3.728460      6.070424      6.939177
  H      -7.523682      3.347721      2.722373
  H      -7.532553      6.363897     -0.721023
  H      -5.976166      8.169569     -1.487214
  H      -3.931187      8.696408     -0.167793
  H      -3.411989      7.431252      1.904934
  H      -1.630306     -1.663185      4.323888
  H      -0.093168     -1.358439      3.488779
  H      -2.511119     -1.482417      2.248679
  H      -1.103167     -0.608638      1.588340
  H      -7.754118     -0.684581      2.809237
  H      -7.592457      1.911466     -0.965578
  H      -5.925328      3.516331     -1.922550
  H      -3.770971      3.926954     -0.741300
  H      -3.222697      2.690388      1.336824
  H      -4.555335     -0.631609      6.035707
  H      -3.876191     -1.577334      7.386307
  H      -6.113464     -0.824586      7.935288
  H      -4.961098      0.000675      9.032369
  H      -6.311283      5.675487      7.325524
  H      -9.792400      5.829063      4.375742
  H     -11.060947      4.131918      3.041715
  H     -10.497212      1.715756      3.252578
  H      -8.709452      0.966881      4.791458
  N      -3.210923      2.129928      3.902825
  H      -3.950257      2.836063      3.931876
97
Coordinates from ORCA-job orca E -6651.799529088305
  N      -2.093180      3.214066      6.051524
  Mo     -2.272388      1.272109      5.480801
  N      -2.993228      0.303260      7.045028
  C      -2.211932      0.176745      8.273072
  C      -1.156079      1.260829      8.342857
  N      -0.494031      1.437869      7.030824
  C       0.129732      2.786954      6.917826
  C      -0.711875      3.616764      5.927588
  C       0.447537      0.352047      6.681091
  C       0.555374      0.352451      5.166539
  N      -0.793237      0.288540      4.598273
  H      -0.356816      3.427590      4.899640
  H      -0.564271      4.696983      6.106784
  H       1.171475      2.691219      6.581056
  H       0.143896      3.250805      7.914580
  H       1.161502     -0.504199      4.833945
  H       1.080818      1.265035      4.825274
  H       0.009029     -0.600429      7.009619
  H       1.419995      0.490824      7.186839
  H      -2.852647      0.279019      9.167688
  H      -1.764830     -0.836983      8.331512
  H      -1.644094      2.214862      8.577662
  H      -0.412589      1.049522      9.132946
  C      -2.964925      4.037709      6.847045
  C      -3.278315      5.400388      6.237947
  O      -4.207865      5.219673      5.145982
  C      -3.838292      5.614459      3.914466
  O      -2.765197      6.114370      3.624067
  C      -4.973498      5.368507      2.945685
  N      -5.804151      4.385591      3.262177
  C      -6.863051      4.176219      2.438673
  N      -7.182386      4.870408      1.363671
  C      -6.319055      5.862350      1.002788
  C      -6.586648      6.603372     -0.174396
  C      -5.714356      7.589982     -0.581849
  C      -4.555599      7.885585      0.177291
  C      -4.274577      7.191903      1.335901
  C      -5.143817      6.158900      1.771314
  C      -1.043844     -0.868733      3.726951
  C      -1.806987     -0.593082      2.398679
  O      -2.497903      0.645230      2.302017
  C      -3.541293      0.880248      3.294271
  O      -3.421782     -0.028630      4.338790
  C      -4.880708      0.808687      2.559573
  N      -5.805643      0.005578      3.060050
  C      -6.985085     -0.075945      2.388001
  N      -7.317442      0.519879      1.260942
  C      -6.372709      1.353633      0.724569
  C      -6.663762      2.030190     -0.484273
  C      -5.752509      2.918715     -1.014446
  C      -4.524190      3.167059     -0.357613
  C      -4.203012      2.503526      0.809539
  C      -5.114178      1.571226      1.369038
  C      -4.167930     -0.562665      7.044730
  C      -5.284381     -0.100063      7.976413
  O      -5.762712      1.222801      7.621488
  C      -6.758386      1.259934      6.711269
  O      -7.279836      0.268474      6.231908
  C      -7.159612      2.685468      6.389104
  N      -6.489080      3.639448      7.020367
  C      -6.855175      4.922031      6.782217
  N      -7.832683      5.344769      6.006565
  C      -8.525836      4.382662      5.332812
  C      -9.563167      4.790989      4.458608
  C     -10.263465      3.853364      3.731914
  C      -9.953746      2.478639      3.854891
  C      -8.957207      2.045891      4.706094
  C      -8.217641      2.984954      5.473848
  H      -2.529019      4.240749      7.853415
  H      -3.915782      3.510764      7.022044
  H      -2.379845      5.913796      5.871430
  H      -3.789117      6.041143      6.972794
  H      -7.520590      3.346746      2.710128
  H      -7.486489      6.355962     -0.738850
  H      -5.915843      8.152553     -1.495220
  H      -3.881468      8.675264     -0.158147
  H      -3.387634      7.414812      1.924212
  H      -1.598851     -1.639023      4.287167
  H      -0.068106     -1.304248      3.451922
  H      -2.488926     -1.442981      2.216990
  H      -1.092491     -0.546087      1.563133
  H      -7.740854     -0.721269      2.846699
  H      -7.631521      1.842153     -0.952033
  H      -5.984806      3.451667     -1.938308
  H      -3.826990      3.894591     -0.776708
  H      -3.253857      2.686906      1.312029
  H      -4.556082     -0.632797      6.021971
  H      -3.884852     -1.584174      7.372826
  H      -6.115896     -0.816484      7.924839
  H      -4.956440      0.003254      9.018849
  H      -6.271606      5.684292      7.307271
  H      -9.765262      5.859124      4.373069
  H     -11.051549      4.169276      3.046643
  H     -10.503809      1.749326      3.258361
  H      -8.719657      0.989717      4.795752
  N      -3.231204      2.143747      3.912338
  H      -3.985718      2.833538      3.955105
97
Coordinates from ORCA-job orca E -6651.799807292228
  N      -2.098321      3.222543      6.076415
  Mo     -2.274590      1.290471      5.480304
  N      -2.983458      0.300180      7.035991
  C      -2.197448      0.161546      8.259438
  C      -1.141684      1.245270      8.337054
  N      -0.487144      1.441185      7.024032
  C       0.130545      2.793756      6.924614
  C      -0.719662      3.633538      5.949524
  C       0.453634      0.362743      6.654202
  C       0.557888      0.386704      5.140073
  N      -0.791329      0.330943      4.572602
  H      -0.369667      3.458723      4.917304
  H      -0.574787      4.711830      6.141514
  H       1.170876      2.706627      6.581142
  H       0.148411      3.245189      7.926989
  H       1.164833     -0.464050      4.794276
  H       1.082060      1.304733      4.811331
  H       0.015320     -0.594741      6.968379
  H       1.427887      0.492571      7.159157
  H      -2.835001      0.254746      9.157404
  H      -1.750243     -0.852739      8.306254
  H      -1.628461      2.195612      8.588689
  H      -0.393433      1.023389      9.119835
  C      -2.973408      4.034797      6.879385
  C      -3.296769      5.400445      6.283141
  O      -4.207586      5.219598      5.176307
  C      -3.818518      5.614384      3.951113
  O      -2.740227      6.112909      3.678124
  C      -4.940861      5.371306      2.966286
  N      -5.786531      4.400098      3.278779
  C      -6.838608      4.197571      2.445287
  N      -7.137517      4.887574      1.361983
  C      -6.256223      5.864057      1.002237
  C      -6.498926      6.596994     -0.185284
  C      -5.608175      7.567451     -0.591478
  C      -4.455126      7.855416      0.179161
  C      -4.198483      7.170129      1.348330
  C      -5.086646      6.152763      1.782644
  C      -1.035542     -0.815985      3.685142
  C      -1.816105     -0.531503      2.369338
  O      -2.516080      0.702634      2.298943
  C      -3.555754      0.909362      3.301398
  O      -3.411994     -0.010070      4.332127
  C      -4.903407      0.818630      2.582087
  N      -5.816494      0.019035      3.109634
  C      -7.005654     -0.080829      2.458263
  N      -7.358020      0.492072      1.325346
  C      -6.425424      1.320471      0.759672
  C      -6.736644      1.968346     -0.459788
  C      -5.837411      2.849439     -1.021645
  C      -4.602455      3.119840     -0.386471
  C      -4.262289      2.485333      0.791358
  C      -5.159389      1.558778      1.382152
  C      -4.161652     -0.560482      7.034095
  C      -5.278751     -0.092024      7.962598
  O      -5.756839      1.229415      7.601204
  C      -6.764909      1.261918      6.704081
  O      -7.295646      0.268058      6.240189
  C      -7.173714      2.685433      6.382065
  N      -6.520858      3.642703      7.026765
  C      -6.898908      4.922682      6.793954
  N      -7.876024      5.339588      6.014685
  C      -8.550226      4.374612      5.325978
  C      -9.585384      4.777099      4.446472
  C     -10.264299      3.837317      3.702385
  C      -9.933992      2.466329      3.811929
  C      -8.940135      2.039142      4.669101
  C      -8.224144      2.979967      5.456391
  H      -2.537602      4.231324      7.887161
  H      -3.921010      3.500985      7.050842
  H      -2.401652      5.933759      5.937415
  H      -3.829126      6.021950      7.019318
  H      -7.510023      3.379157      2.717072
  H      -7.394814      6.356394     -0.758909
  H      -5.790480      8.123106     -1.513100
  H      -3.766212      8.632538     -0.155559
  H      -3.317341      7.387073      1.947408
  H      -1.573321     -1.602676      4.239599
  H      -0.056831     -1.233579      3.393256
  H      -2.493224     -1.384541      2.184358
  H      -1.111736     -0.467638      1.526348
  H      -7.751663     -0.720163      2.940899
  H      -7.709460      1.762637     -0.909725
  H      -6.084029      3.359675     -1.954593
  H      -3.915843      3.842580     -0.830697
  H      -3.308063      2.685407      1.277495
  H      -4.547426     -0.631882      6.010299
  H      -3.883678     -1.582159      7.365969
  H      -6.110841     -0.807854      7.913432
  H      -4.951298      0.015258      9.004855
  H      -6.327215      5.687790      7.328081
  H      -9.802174      5.843072      4.370317
  H     -11.050307      4.149102      3.012835
  H     -10.464755      1.735724      3.199715
  H      -8.688507      0.985623      4.750374
  N      -3.265407      2.174805      3.933639
  H      -4.040180      2.840855      4.001675
97
Coordinates from ORCA-job orca E -6651.800083622155
  N      -2.117776      3.226231      6.102476
  Mo     -2.278903      1.305502      5.478178
  N      -2.974327      0.286934      7.021244
  C      -2.181137      0.130015      8.237532
  C      -1.133386      1.220103      8.331851
  N      -0.485181      1.447243      7.020794
  C       0.115858      2.808293      6.943189
  C      -0.744155      3.655638      5.982604
  C       0.464649      0.386356      6.628116
  C       0.564575      0.438529      5.114749
  N      -0.785230      0.378309      4.549729
  H      -0.391761      3.502647      4.947735
  H      -0.611788      4.731868      6.193586
  H       1.156861      2.739176      6.597592
  H       0.129535      3.243840      7.952619
  H       1.180692     -0.399032      4.753530
  H       1.077900      1.367937      4.800792
  H       0.036118     -0.580949      6.925548
  H       1.439676      0.515234      7.132052
  H      -2.814911      0.200925      9.140306
  H      -1.726355     -0.881673      8.262527
  H      -1.626466      2.161352      8.604724
  H      -0.380573      0.988489      9.107505
  C      -3.006376      4.021351      6.907700
  C      -3.343026      5.388726      6.321885
  O      -4.235295      5.209730      5.200152
  C      -3.820958      5.591601      3.979243
  O      -2.732722      6.076882      3.722152
  C      -4.931942      5.358591      2.978389
  N      -5.803515      4.410467      3.290387
  C      -6.849212      4.221854      2.446387
  N      -7.119735      4.905017      1.351882
  C      -6.209927      5.853644      0.989623
  C      -6.418941      6.573250     -0.212235
  C      -5.498602      7.513493     -0.622490
  C      -4.348046      7.784034      0.157747
  C      -4.123633      7.112282      1.341283
  C      -5.043087      6.125225      1.780934
  C      -1.014185     -0.755989      3.641666
  C      -1.807378     -0.461518      2.335651
  O      -2.524826      0.762990      2.292919
  C      -3.565179      0.931016      3.303745
  O      -3.393452      0.000599      4.317650
  C      -4.917240      0.813904      2.595012
  N      -5.811288      0.002289      3.137255
  C      -7.005844     -0.122114      2.500754
  N      -7.381305      0.439511      1.369203
  C      -6.468766      1.280143      0.788135
  C      -6.804496      1.915208     -0.431852
  C      -5.924481      2.804015     -1.011401
  C      -4.685619      3.095917     -0.394145
  C      -4.322696      2.476883      0.784834
  C      -5.198835      1.541720      1.393573
  C      -4.157522     -0.566012      7.015861
  C      -5.271533     -0.091169      7.945032
  O      -5.744666      1.232097      7.583090
  C      -6.770607      1.270043      6.706377
  O      -7.316914      0.279608      6.253258
  C      -7.179727      2.695656      6.394512
  N      -6.541716      3.647771      7.061348
  C      -6.923185      4.928648      6.840656
  N      -7.892607      5.350887      6.054599
  C      -8.551268      4.391858      5.342989
  C      -9.576714      4.800607      4.454960
  C     -10.238198      3.867738      3.686809
  C      -9.899718      2.497587      3.780020
  C      -8.916144      2.064299      4.645931
  C      -8.218402      2.997476      5.457893
  H      -2.576909      4.213486      7.918884
  H      -3.948642      3.475682      7.070914
  H      -2.451925      5.941526      5.996929
  H      -3.897529      5.990546      7.057907
  H      -7.541650      3.421715      2.719847
  H      -7.313243      6.346244     -0.793818
  H      -5.654904      8.058162     -1.555397
  H      -3.634672      8.536943     -0.181068
  H      -3.244757      7.315644      1.948447
  H      -1.534378     -1.562151      4.184990
  H      -0.029875     -1.150704      3.337120
  H      -2.472422     -1.321753      2.139984
  H      -1.109529     -0.372455      1.489464
  H      -7.734979     -0.772509      2.994867
  H      -7.779517      1.691521     -0.867944
  H      -6.189217      3.303210     -1.945370
  H      -4.015244      3.825121     -0.852423
  H      -3.365879      2.694591      1.257666
  H      -4.542779     -0.632734      5.991247
  H      -3.887676     -1.590388      7.345974
  H      -6.107111     -0.802951      7.898850
  H      -4.940349      0.016096      8.986218
  H      -6.362252      5.689501      7.392074
  H      -9.799417      5.866207      4.391605
  H     -11.016486      4.184725      2.990878
  H     -10.415041      1.772717      3.148130
  H      -8.660122      1.011179      4.716520
  N      -3.297274      2.194769      3.947340
  H      -4.090355      2.837172      4.033579
97
Coordinates from ORCA-job orca E -6651.800305815710
  N      -2.121198      3.229772      6.124026
  Mo     -2.276053      1.319740      5.477106
  N      -2.961895      0.280165      7.009713
  C      -2.163285      0.107256      8.220012
  C      -1.119569      1.199950      8.327571
  N      -0.475985      1.449764      7.018366
  C       0.115050      2.815751      6.957713
  C      -0.751005      3.671129      6.009226
  C       0.477920      0.400882      6.606841
  C       0.574008      0.476608      5.094380
  N      -0.776530      0.415926      4.531157
  H      -0.397490      3.535544      4.972308
  H      -0.626457      4.744970      6.235961
  H       1.156192      2.758436      6.610312
  H       0.126829      3.238736      7.972495
  H       1.195614     -0.351115      4.720284
  H       1.080633      1.414033      4.793305
  H       0.054893     -0.573163      6.890107
  H       1.454056      0.526164      7.109775
  H      -2.793924      0.161699      9.126230
  H      -1.704568     -0.902944      8.227795
  H      -1.615765      2.134796      8.616556
  H      -0.363751      0.959440      9.097672
  C      -3.019684      4.013601      6.929394
  C      -3.364790      5.383021      6.352573
  O      -4.242667      5.208860      5.219277
  C      -3.804620      5.576147      4.002252
  O      -2.707105      6.047869      3.759729
  C      -4.906553      5.358030      2.987597
  N      -5.805563      4.435174      3.297686
  C      -6.847952      4.267185      2.445785
  N      -7.092233      4.949894      1.344923
  C      -6.153068      5.869399      0.982486
  C      -6.331669      6.583520     -0.227560
  C      -5.381330      7.492646     -0.639186
  C      -4.229550      7.737239      0.147674
  C      -4.034299      7.071459      1.339684
  C      -4.985461      6.115556      1.781541
  C      -0.995736     -0.708045      3.607362
  C      -1.800856     -0.406220      2.310247
  O      -2.529909      0.811201      2.289229
  C      -3.569126      0.950315      3.306935
  O      -3.374885      0.012737      4.307832
  C      -4.926104      0.813692      2.609305
  N      -5.805302     -0.002884      3.168594
  C      -7.006567     -0.144643      2.549394
  N      -7.403717      0.406816      1.420154
  C      -6.507994      1.253599      0.821988
  C      -6.867829      1.877653     -0.396934
  C      -6.003775      2.768794     -0.996353
  C      -4.758085      3.074885     -0.400390
  C      -4.372953      2.469210      0.778330
  C      -5.231449      1.530564      1.407002
  C      -4.151086     -0.563774      7.001820
  C      -5.264312     -0.076213      7.925302
  O      -5.735517      1.243702      7.548152
  C      -6.786380      1.274284      6.700882
  O      -7.355109      0.280867      6.283260
  C      -7.199647      2.697065      6.381662
  N      -6.562304      3.655045      7.040668
  C      -6.950808      4.933140      6.816738
  N      -7.927968      5.347530      6.035971
  C      -8.586276      4.382464      5.332335
  C      -9.621178      4.782109      4.451041
  C     -10.282425      3.842884      3.690355
  C      -9.933560      2.475351      3.783693
  C      -8.941199      2.051075      4.644018
  C      -8.244798      2.990456      5.449556
  H      -2.595223      4.201487      7.943289
  H      -3.958489      3.460204      7.085768
  H      -2.476427      5.949930      6.044853
  H      -3.935831      5.968820      7.088651
  H      -7.562589      3.486744      2.719375
  H      -7.227228      6.376618     -0.814675
  H      -5.514274      8.032263     -1.578643
  H      -3.491503      8.465257     -0.192752
  H      -3.154948      7.254591      1.952529
  H      -1.501416     -1.528843      4.142630
  H      -0.007971     -1.085066      3.291952
  H      -2.457996     -1.271114      2.108127
  H      -1.109708     -0.299526      1.460552
  H      -7.721344     -0.801111      3.056401
  H      -7.847252      1.641489     -0.816513
  H      -6.286262      3.258466     -1.930187
  H      -4.101077      3.806319     -0.874240
  H      -3.411633      2.699150      1.235324
  H      -4.532775     -0.631754      5.975767
  H      -3.890926     -1.588909      7.337155
  H      -6.101591     -0.786394      7.888065
  H      -4.931111      0.042260      8.964734
  H      -6.389528      5.699005      7.360892
  H      -9.851101      5.846113      4.386538
  H     -11.068061      4.152993      2.999584
  H     -10.446950      1.745390      3.156122
  H      -8.678949      0.999687      4.716439
  N      -3.317384      2.214233      3.960448
  H      -4.124513      2.836787      4.062669
97
Coordinates from ORCA-job orca E -6651.800555173322
  N      -2.129957      3.231065      6.145867
  Mo     -2.274604      1.333285      5.476449
  N      -2.945907      0.268999      6.997900
  C      -2.138128      0.077348      8.198787
  C      -1.103767      1.177130      8.322370
  N      -0.466529      1.455180      7.015758
  C       0.108783      2.828434      6.974669
  C      -0.765333      3.690773      6.039341
  C       0.495317      0.423587      6.582219
  C       0.583668      0.524643      5.070675
  N      -0.768523      0.455946      4.512350
  H      -0.408501      3.578094      5.000820
  H      -0.654241      4.761570      6.285867
  H       1.150548      2.787647      6.626764
  H       0.115939      3.237300      7.995280
  H       1.214565     -0.289102      4.681868
  H       1.077641      1.472924      4.782576
  H       0.083527     -0.559392      6.851070
  H       1.473072      0.549619      7.082045
  H      -2.763497      0.107467      9.109941
  H      -1.670422     -0.928643      8.183131
  H      -1.607901      2.102183      8.628883
  H      -0.343771      0.929921      9.086301
  C      -3.046084      3.999936      6.945977
  C      -3.407119      5.370024      6.378905
  O      -4.270920      5.201578      5.234293
  C      -3.804899      5.549309      4.021732
  O      -2.695252      6.000792      3.796394
  C      -4.894922      5.350289      2.989741
  N      -5.825118      4.455722      3.292517
  C      -6.862042      4.314577      2.429636
  N      -7.077297      5.004081      1.326795
  C      -6.106152      5.892380      0.970427
  C      -6.251472      6.607126     -0.243851
  C      -5.266499      7.479152     -0.654020
  C      -4.111439      7.685785      0.138757
  C      -3.948242      7.020935      1.336031
  C      -4.936556      6.102258      1.777690
  C      -0.975873     -0.658482      3.573870
  C      -1.795697     -0.352634      2.286482
  O      -2.539182      0.855460      2.286852
  C      -3.575468      0.964439      3.312955
  O      -3.355943      0.021129      4.300192
  C      -4.939118      0.812870      2.629818
  N      -5.807992      0.002833      3.214531
  C      -7.019340     -0.148943      2.618845
  N      -7.439820      0.392030      1.493164
  C      -6.556708      1.232983      0.869368
  C      -6.942070      1.843491     -0.348683
  C      -6.087788      2.722190     -0.979540
  C      -4.827364      3.029528     -0.416392
  C      -4.419519      2.440700      0.763119
  C      -5.267165      1.514005      1.424121
  C      -4.140849     -0.565911      6.987515
  C      -5.252785     -0.067877      7.906429
  O      -5.721722      1.249673      7.517631
  C      -6.801236      1.278198      6.706929
  O      -7.387074      0.284984      6.312963
  C      -7.216935      2.699713      6.386243
  N      -6.593693      3.659450      7.055925
  C      -6.990260      4.935400      6.834085
  N      -7.962983      5.345823      6.045597
  C      -8.606320      4.378968      5.330845
  C      -9.636060      4.773983      4.441357
  C     -10.280729      3.832961      3.668617
  C      -9.919604      2.468231      3.757212
  C      -8.933139      2.048540      4.626467
  C      -8.254441      2.989454      5.444714
  H      -2.631158      4.185837      7.963862
  H      -3.978369      3.433249      7.092286
  H      -2.524889      5.955858      6.089348
  H      -3.997015      5.934539      7.116275
  H      -7.600133      3.553972      2.696845
  H      -7.149394      6.428342     -0.836544
  H      -5.373839      8.017924     -1.597233
  H      -3.344751      8.383904     -0.201076
  H      -3.066538      7.175209      1.953384
  H      -1.464220     -1.494463      4.101948
  H       0.015744     -1.015147      3.247356
  H      -2.442814     -1.224026      2.079472
  H      -1.112878     -0.227724      1.432480
  H      -7.722565     -0.802446      3.144881
  H      -7.931172      1.604069     -0.743440
  H      -6.388830      3.200341     -1.913543
  H      -4.177783      3.750714     -0.915499
  H      -3.447849      2.673490      1.195559
  H      -4.519302     -0.633453      5.960041
  H      -3.890302     -1.592337      7.325905
  H      -6.092016     -0.775906      7.877022
  H      -4.916467      0.059570      8.943980
  H      -6.440951      5.703304      7.387362
  H      -9.875079      5.836195      4.380531
  H     -11.062407      4.139737      2.971867
  H     -10.418447      1.736841      3.119685
  H      -8.663795      0.998866      4.697243
  N      -3.341120      2.225687      3.971878
  H      -4.162491      2.826636      4.086701
97
Coordinates from ORCA-job orca E -6651.800752501381
  N      -2.135004      3.233929      6.166326
  Mo     -2.269325      1.349366      5.472497
  N      -2.929895      0.259336      6.979572
  C      -2.114627      0.045881      8.171284
  C      -1.091403      1.153308      8.316176
  N      -0.456871      1.461248      7.014966
  C       0.103217      2.841171      6.996561
  C      -0.775919      3.711737      6.073251
  C       0.514794      0.448823      6.560763
  C       0.597020      0.577150      5.050668
  N      -0.755874      0.497132      4.495349
  H      -0.412619      3.625010      5.034505
  H      -0.679941      4.778352      6.342634
  H       1.146372      2.816755      6.651231
  H       0.103225      3.234839      8.023172
  H       1.239165     -0.220370      4.646980
  H       1.076363      1.537370      4.777776
  H       0.116152     -0.543792      6.813639
  H       1.493070      0.577398      7.059067
  H      -2.735907      0.046921      9.085859
  H      -1.636172     -0.954249      8.129004
  H      -1.605954      2.067319      8.638394
  H      -0.329658      0.899926      9.076376
  C      -3.068432      3.988325      6.960660
  C      -3.442798      5.359840      6.403625
  O      -4.300726      5.203358      5.252915
  C      -3.810351      5.521675      4.041282
  O      -2.683345      5.932191      3.823709
  C      -4.891071      5.335779      2.996986
  N      -5.859315      4.484266      3.305962
  C      -6.890925      4.365750      2.433861
  N      -7.070647      5.045596      1.318562
  C      -6.061383      5.887509      0.955853
  C      -6.168475      6.585375     -0.272287
  C      -5.143067      7.403465     -0.693546
  C      -3.983394      7.571399      0.101324
  C      -3.856550      6.924514      1.312673
  C      -4.888996      6.061989      1.768074
  C      -0.949765     -0.609965      3.545234
  C      -1.778538     -0.303017      2.263340
  O      -2.536213      0.895497      2.277421
  C      -3.571717      0.980324      3.308760
  O      -3.332967      0.033426      4.285076
  C      -4.938867      0.815112      2.635218
  N      -5.792838     -0.004646      3.229099
  C      -7.008800     -0.169716      2.647240
  N      -7.451013      0.373558      1.530870
  C      -6.585771      1.227329      0.899919
  C      -6.996611      1.842776     -0.307578
  C      -6.158576      2.728912     -0.949568
  C      -4.889789      3.039511     -0.407848
  C      -4.458696      2.449418      0.762568
  C      -5.289178      1.515040      1.435289
  C      -4.130431     -0.566751      6.962398
  C      -5.243114     -0.057567      7.873275
  O      -5.708462      1.256971      7.469346
  C      -6.818581      1.284898      6.701181
  O      -7.428808      0.293271      6.341504
  C      -7.242292      2.705829      6.389787
  N      -6.627783      3.664694      7.068594
  C      -7.037215      4.938798      6.859536
  N      -8.013472      5.347704      6.074537
  C      -8.647954      4.381768      5.350831
  C      -9.682802      4.774893      4.466369
  C     -10.319127      3.834746      3.685606
  C      -9.944136      2.472839      3.760547
  C      -8.953535      2.054989      4.625868
  C      -8.283196      2.994732      5.451886
  H      -2.662691      4.171751      7.982325
  H      -3.994598      3.409548      7.096913
  H      -2.565151      5.958810      6.126914
  H      -4.043963      5.906429      7.144805
  H      -7.657430      3.635215      2.704447
  H      -7.070057      6.434550     -0.867171
  H      -5.220989      7.927932     -1.647639
  H      -3.182974      8.225477     -0.248263
  H      -2.970628      7.049895      1.930751
  H      -1.424441     -1.458215      4.066407
  H       0.046114     -0.948770      3.213116
  H      -2.415083     -1.181082      2.051267
  H      -1.100360     -0.163230      1.407862
  H      -7.695763     -0.837763      3.176729
  H      -7.990487      1.598789     -0.686708
  H      -6.478803      3.209761     -1.875747
  H      -4.252208      3.764949     -0.916127
  H      -3.481574      2.686999      1.179280
  H      -4.502632     -0.632750      5.932315
  H      -3.890775     -1.594752      7.303483
  H      -6.084420     -0.763123      7.850843
  H      -4.905678      0.080564      8.909354
  H      -6.497058      5.706697      7.421632
  H      -9.932577      5.835177      4.416171
  H     -11.105023      4.140293      2.993044
  H     -10.435912      1.742159      3.116795
  H      -8.675977      1.006994      4.688045
  N      -3.353600      2.242362      3.977696
  H      -4.185490      2.826262      4.101216
97
Coordinates from ORCA-job orca E -6651.800847941566
  N      -2.132058      3.228238      6.177595
  Mo     -2.258740      1.352228      5.471663
  N      -2.911379      0.247497      6.970133
  C      -2.093498      0.023684      8.157803
  C      -1.080564      1.138953      8.316176
  N      -0.445568      1.463186      7.019233
  C       0.103587      2.847606      7.012646
  C      -0.777993      3.721181      6.094709
  C       0.533627      0.463408      6.553384
  C       0.613428      0.609997      5.044057
  N      -0.738778      0.519350      4.486768
  H      -0.408882      3.653689      5.056649
  H      -0.695503      4.784804      6.379524
  H       1.148194      2.833842      6.671030
  H       0.096863      3.233606      8.042164
  H       1.265321     -0.174799      4.631144
  H       1.081469      1.578941      4.783062
  H       0.144702     -0.535771      6.795174
  H       1.511323      0.594986      7.052213
  H      -2.714191      0.005671      9.072743
  H      -1.605312     -0.970941      8.100987
  H      -1.605780      2.045518      8.642366
  H      -0.319297      0.886840      9.077289
  C      -3.083981      3.975696      6.956182
  C      -3.473168      5.342730      6.398439
  O      -4.322892      5.185348      5.241901
  C      -3.810210      5.483125      4.033395
  O      -2.682237      5.899118      3.832321
  C      -4.880857      5.316123      2.976247
  N      -5.866128      4.477158      3.266846
  C      -6.889625      4.382371      2.382250
  N      -7.050586      5.083354      1.276198
  C      -6.023775      5.912714      0.932939
  C      -6.110282      6.630865     -0.285438
  C      -5.063410      7.428835     -0.693033
  C      -3.901771      7.555724      0.106976
  C      -3.795952      6.891338      1.310748
  C      -4.852486      6.051288      1.753330
  C      -0.921748     -0.584473      3.530558
  C      -1.762950     -0.282377      2.254449
  O      -2.534448      0.907297      2.275952
  C      -3.565211      0.973757      3.312569
  O      -3.307376      0.026068      4.282697
  C      -4.939725      0.803249      2.655917
  N      -5.784157     -0.011940      3.270259
  C      -7.010079     -0.179445      2.711396
  N      -7.475047      0.362737      1.604186
  C      -6.622695      1.214390      0.954862
  C      -7.060373      1.830032     -0.242977
  C      -6.234297      2.710896     -0.907472
  C      -4.951327      3.016594     -0.397034
  C      -4.495338      2.428560      0.765105
  C      -5.312991      1.498884      1.460329
  C      -4.117071     -0.571081      6.947744
  C      -5.235283     -0.044740      7.840359
  O      -5.691253      1.265286      7.410386
  C      -6.830992      1.293478      6.687290
  O      -7.470634      0.305186      6.372171
  C      -7.257745      2.713639      6.378003
  N      -6.650090      3.672832      7.062254
  C      -7.071223      4.944846      6.860910
  N      -8.049982      5.350459      6.077377
  C      -8.676150      4.383824      5.347448
  C      -9.715244      4.772708      4.466108
  C     -10.344083      3.830941      3.681034
  C      -9.956928      2.471829      3.748082
  C      -8.963341      2.058139      4.611819
  C      -8.300652      2.999441      5.441770
  H      -2.690388      4.166752      7.980973
  H      -4.003247      3.384602      7.084891
  H      -2.601984      5.955679      6.131487
  H      -4.087488      5.874508      7.139061
  H      -7.665629      3.654983      2.632470
  H      -7.012839      6.508429     -0.885326
  H      -5.125081      7.967488     -1.640371
  H      -3.083166      8.192600     -0.232145
  H      -2.909277      6.987540      1.933120
  H      -1.380984     -1.443086      4.048910
  H       0.077421     -0.906049      3.191695
  H      -2.390748     -1.167104      2.044159
  H      -1.091563     -0.133846      1.395087
  H      -7.685326     -0.848314      3.253979
  H      -8.063949      1.588535     -0.597840
  H      -6.575058      3.192010     -1.826099
  H      -4.322488      3.737367     -0.922431
  H      -3.508244      2.664185      1.158607
  H      -4.478150     -0.644403      5.913879
  H      -3.888285     -1.597066      7.301578
  H      -6.079965     -0.746112      7.822165
  H      -4.903986      0.108577      8.876653
  H      -6.540891      5.713909      7.430493
  H      -9.974741      5.830924      4.422191
  H     -11.133550      4.133196      2.991070
  H     -10.442448      1.739951      3.101015
  H      -8.679374      1.011656      4.670327
  N      -3.360470      2.235028      3.980653
  H      -4.203018      2.801439      4.110146
97
Coordinates from ORCA-job orca E -6651.800925720391
  N      -2.143836      3.231716      6.182562
  Mo     -2.265354      1.358136      5.469124
  N      -2.909533      0.244860      6.964081
  C      -2.089842      0.020850      8.150625
  C      -1.083998      1.141619      8.312570
  N      -0.451052      1.471590      7.016512
  C       0.093702      2.857507      7.013486
  C      -0.791750      3.730512      6.099536
  C       0.531867      0.478056      6.544181
  C       0.608880      0.636265      5.035432
  N      -0.743310      0.540171      4.477013
  H      -0.423538      3.670566      5.060746
  H      -0.714339      4.793206      6.389310
  H       1.137877      2.848221      6.670375
  H       0.087062      3.240204      8.044243
  H       1.265251     -0.140828      4.615078
  H       1.070067      1.610273      4.782029
  H       0.148886     -0.524751      6.780058
  H       1.509337      0.611900      7.042807
  H      -2.710327     -0.006252      9.065431
  H      -1.594636     -0.969876      8.088180
  H      -1.615678      2.044609      8.638317
  H      -0.321864      0.893517      9.074056
  C      -3.097287      3.980046      6.958456
  C      -3.477167      5.350452      6.404338
  O      -4.324172      5.204605      5.244409
  C      -3.805269      5.502643      4.038063
  O      -2.669131      5.896269      3.838715
  C      -4.871354      5.333250      2.977707
  N      -5.869561      4.512771      3.275403
  C      -6.892395      4.423646      2.389149
  N      -7.039876      5.116013      1.275435
  C      -5.999004      5.924668      0.925449
  C      -6.070933      6.630719     -0.300900
  C      -5.008817      7.404838     -0.715598
  C      -3.846541      7.519542      0.085671
  C      -3.755817      6.867720      1.297579
  C      -4.827602      6.052543      1.746625
  C      -0.921328     -0.563413      3.519907
  C      -1.770404     -0.266506      2.247477
  O      -2.552609      0.916657      2.269909
  C      -3.577092      0.976376      3.311113
  O      -3.310251      0.027140      4.279717
  C      -4.954676      0.806415      2.663415
  N      -5.799202     -0.004225      3.284372
  C      -7.029603     -0.164805      2.733048
  N      -7.499252      0.380771      1.629180
  C      -6.645823      1.225716      0.972840
  C      -7.086887      1.844217     -0.222395
  C      -6.258014      2.716905     -0.894395
  C      -4.967690      3.010380     -0.394946
  C      -4.509084      2.420835      0.765252
  C      -5.330514      1.500882      1.468719
  C      -4.109082     -0.583609      6.938586
  C      -5.228557     -0.067936      7.834832
  O      -5.691415      1.240707      7.407666
  C      -6.847510      1.271354      6.712020
  O      -7.492882      0.285360      6.401318
  C      -7.266094      2.691829      6.394658
  N      -6.660006      3.650611      7.080749
  C      -7.077168      4.923349      6.873115
  N      -8.047387      5.329566      6.079379
  C      -8.670708      4.362572      5.347090
  C      -9.700771      4.751349      4.455252
  C     -10.327493      3.807864      3.670367
  C      -9.947125      2.447270      3.747849
  C      -8.961655      2.034055      4.620973
  C      -8.301315      2.977358      5.450430
  H      -2.706362      4.168370      7.984860
  H      -4.018908      3.391611      7.082680
  H      -2.600669      5.958498      6.143500
  H      -4.090467      5.883095      7.145297
  H      -7.679970      3.710844      2.644311
  H      -6.974821      6.517523     -0.900641
  H      -5.059004      7.933800     -1.669039
  H      -3.015779      8.137487     -0.258830
  H      -2.870008      6.956304      1.922062
  H      -1.370344     -1.427703      4.037799
  H       0.079291     -0.874517      3.175662
  H      -2.392325     -1.155946      2.040134
  H      -1.103332     -0.113422      1.385615
  H      -7.705035     -0.829270      3.280690
  H      -8.095714      1.613169     -0.568763
  H      -6.602119      3.200955     -1.810168
  H      -4.336077      3.724554     -0.925906
  H      -3.517057      2.648460      1.151521
  H      -4.470925     -0.655609      5.904792
  H      -3.871475     -1.608789      7.288434
  H      -6.069714     -0.773445      7.816015
  H      -4.896150      0.084064      8.871204
  H      -6.550135      5.692511      7.445797
  H      -9.956036      5.810261      4.404088
  H     -11.110481      4.109682      2.972885
  H     -10.431569      1.713958      3.101621
  H      -8.683358      0.986444      4.687756
  N      -3.380864      2.240314      3.987127
  H      -4.227682      2.797849      4.127509
97
Coordinates from ORCA-job orca E -6651.800956285306
  N      -2.131792      3.226641      6.172634
  Mo     -2.256380      1.345832      5.468832
  N      -2.918799      0.244700      6.964547
  C      -2.111804      0.027528      8.161322
  C      -1.101227      1.144815      8.321937
  N      -0.456210      1.460794      7.028187
  C       0.098700      2.842795      7.020139
  C      -0.775124      3.715267      6.095314
  C       0.524845      0.456892      6.571225
  C       0.614636      0.604497      5.062015
  N      -0.733702      0.513677      4.493706
  H      -0.401099      3.647352      5.059090
  H      -0.692295      4.779162      6.379421
  H       1.145143      2.824110      6.684550
  H       0.087491      3.231293      8.048673
  H       1.268317     -0.179483      4.650140
  H       1.083626      1.573889      4.806063
  H       0.134411     -0.541952      6.811334
  H       1.498597      0.589322      7.077242
  H      -2.741257      0.012126      9.070103
  H      -1.621182     -0.966216      8.112499
  H      -1.631279      2.053394      8.634643
  H      -0.346471      0.900324      9.091779
  C      -3.082151      3.983405      6.944373
  C      -3.455662      5.353812      6.385830
  O      -4.316440      5.208493      5.235820
  C      -3.816776      5.526193      4.025978
  O      -2.686355      5.930299      3.815606
  C      -4.886566      5.330037      2.974228
  N      -5.858068      4.481600      3.280832
  C      -6.886079      4.363617      2.404221
  N      -7.063058      5.051940      1.292317
  C      -6.050442      5.892386      0.934295
  C      -6.157615      6.601202     -0.287994
  C      -5.126758      7.413662     -0.708112
  C      -3.961812      7.564234      0.083349
  C      -3.837148      6.909044      1.290561
  C      -4.876094      6.054914      1.745061
  C      -0.914288     -0.593396      3.541614
  C      -1.750377     -0.296710      2.260481
  O      -2.527650      0.890949      2.267089
  C      -3.556482      0.966494      3.300285
  O      -3.305793      0.018153      4.275566
  C      -4.929695      0.803527      2.642741
  N      -5.781851     -0.007320      3.253224
  C      -7.006796     -0.164038      2.688296
  N      -7.462890      0.383339      1.579763
  C      -6.601055      1.227670      0.933691
  C      -7.025512      1.844704     -0.268192
  C      -6.186381      2.714092     -0.931668
  C      -4.901365      3.005309     -0.417229
  C      -4.458614      2.416634      0.749674
  C      -5.291448      1.501097      1.445120
  C      -4.118337     -0.584656      6.931222
  C      -5.242558     -0.073542      7.824052
  O      -5.695961      1.241236      7.404951
  C      -6.843985      1.282529      6.697433
  O      -7.494057      0.302286      6.378521
  C      -7.259964      2.708305      6.398996
  N      -6.643138      3.657132      7.089617
  C      -7.055239      4.934166      6.896988
  N      -8.026523      5.353361      6.111565
  C      -8.660355      4.396768      5.374488
  C      -9.691897      4.799982      4.490955
  C     -10.331167      3.866729      3.704048
  C      -9.962199      2.502458      3.770870
  C      -8.974086      2.075394      4.634201
  C      -8.300695      3.008137      5.465311
  H      -2.692118      4.175017      7.970746
  H      -4.006136      3.398844      7.069635
  H      -2.576558      5.951579      6.110705
  H      -4.054187      5.897920      7.130731
  H      -7.652313      3.630403      2.666810
  H      -7.063522      6.461211     -0.879007
  H      -5.204280      7.946098     -1.657768
  H      -3.156224      8.212432     -0.265332
  H      -2.949022      7.026627      1.906579
  H      -1.375186     -1.451194      4.059583
  H       0.086376     -0.914741      3.206606
  H      -2.376227     -1.183127      2.052727
  H      -1.074764     -0.152226      1.403906
  H      -7.689258     -0.827876      3.228065
  H      -8.030368      1.615807     -0.627982
  H      -6.518297      3.197171     -1.852425
  H      -4.260747      3.716002     -0.942088
  H      -3.469743      2.640169      1.146160
  H      -4.475660     -0.652633      5.895824
  H      -3.880510     -1.610764      7.278135
  H      -6.086446     -0.775366      7.790734
  H      -4.919557      0.066409      8.865052
  H      -6.521483      5.694829      7.474835
  H      -9.939030      5.861203      4.448153
  H     -11.115453      4.179559      3.012908
  H     -10.457290      1.777625      3.123140
  H      -8.702319      1.025446      4.690329
  N      -3.344338      2.228704      3.971517
  H      -4.180844      2.804376      4.098061
97
Coordinates from ORCA-job orca E -6651.801019530891
  N      -2.132834      3.229142      6.176537
  Mo     -2.258024      1.347791      5.472294
  N      -2.917067      0.245301      6.968569
  C      -2.108466      0.028740      8.164344
  C      -1.098010      1.146186      8.322897
  N      -0.455723      1.462466      7.027887
  C       0.099586      2.844324      7.020135
  C      -0.775891      3.717608      6.097543
  C       0.524442      0.458686      6.568360
  C       0.611511      0.607559      5.059232
  N      -0.737681      0.517308      4.493316
  H      -0.403377      3.650739      5.060680
  H      -0.692494      4.781244      6.382515
  H       1.145428      2.825544      6.682814
  H       0.090370      3.231958      8.049029
  H       1.264262     -0.175982      4.645027
  H       1.079708      1.577261      4.803141
  H       0.134375     -0.540243      6.808636
  H       1.499120      0.590729      7.072630
  H      -2.736588      0.013086      9.073976
  H      -1.617385     -0.964778      8.114736
  H      -1.627884      2.054651      8.636372
  H      -0.341675      0.902264      9.091316
  C      -3.082287      3.988357      6.946809
  C      -3.453352      5.355924      6.380944
  O      -4.312571      5.201326      5.230953
  C      -3.810919      5.504087      4.018274
  O      -2.681690      5.910453      3.806084
  C      -4.887755      5.323889      2.970564
  N      -5.863540      4.479371      3.274367
  C      -6.893373      4.371828      2.398516
  N      -7.067402      5.065619      1.289692
  C      -6.050243      5.901291      0.933967
  C      -6.153549      6.614710     -0.285929
  C      -5.118333      7.423168     -0.703082
  C      -3.952225      7.564025      0.088410
  C      -3.830543      6.902877      1.292713
  C      -4.874396      6.053679      1.744456
  C      -0.919811     -0.590844      3.543058
  C      -1.758863     -0.296932      2.263682
  O      -2.537234      0.890287      2.269255
  C      -3.561890      0.970150      3.305838
  O      -3.310332      0.021032      4.280163
  C      -4.937469      0.807349      2.653244
  N      -5.784427     -0.010202      3.262215
  C      -7.009485     -0.171273      2.698583
  N      -7.469454      0.376387      1.591768
  C      -6.612783      1.226979      0.946840
  C      -7.041254      1.844148     -0.253497
  C      -6.208503      2.721794     -0.914000
  C      -4.926432      3.022165     -0.397533
  C      -4.479178      2.432615      0.767198
  C      -5.304801      1.507632      1.458815
  C      -4.113967     -0.587962      6.935938
  C      -5.240047     -0.078350      7.827007
  O      -5.694068      1.234591      7.402549
  C      -6.843080      1.274443      6.697090
  O      -7.498170      0.294320      6.387983
  C      -7.256038      2.700019      6.392635
  N      -6.640733      3.649669      7.083652
  C      -7.048993      4.927059      6.884829
  N      -8.014421      5.345982      6.092217
  C      -8.646806      4.388516      5.354949
  C      -9.671313      4.791645      4.463270
  C     -10.309025      3.857348      3.676398
  C      -9.945337      2.492146      3.751102
  C      -8.963298      2.065261      4.621523
  C      -8.291664      2.999172      5.452895
  H      -2.692294      4.183575      7.972622
  H      -4.006938      3.405201      7.074065
  H      -2.572722      5.949573      6.101950
  H      -4.050843      5.907085      7.121603
  H      -7.664393      3.642819      2.658965
  H      -7.060457      6.482073     -0.877091
  H      -5.193194      7.959764     -1.650597
  H      -3.142893      8.208519     -0.258433
  H      -2.940792      7.011557      1.908230
  H      -1.378684     -1.448621      4.062838
  H       0.080367     -0.911481      3.205608
  H      -2.384673     -1.184080      2.059067
  H      -1.085298     -0.153185      1.405413
  H      -7.687615     -0.840701      3.237137
  H      -8.044065      1.609112     -0.614678
  H      -6.543533      3.204523     -1.833823
  H      -4.290909      3.739187     -0.920040
  H      -3.492283      2.662676      1.164655
  H      -4.470816     -0.657751      5.900642
  H      -3.872852     -1.613014      7.283840
  H      -6.082734     -0.781581      7.793355
  H      -4.919651      0.064135      8.868443
  H      -6.516637      5.688248      7.463327
  H      -9.914451      5.853515      4.414327
  H     -11.087897      4.170035      2.979103
  H     -10.439416      1.766460      3.103544
  H      -8.695134      1.014732      4.682848
  N      -3.349278      2.232194      3.978424
  H      -4.184305      2.809990      4.108025
97
Coordinates from ORCA-job orca E -6651.801053505224
  N      -2.135104      3.228599      6.184482
  Mo     -2.255567      1.351092      5.471344
  N      -2.910669      0.239318      6.961992
  C      -2.102441      0.018996      8.157185
  C      -1.095611      1.138844      8.321483
  N      -0.453871      1.463199      7.028248
  C       0.097424      2.846651      7.027448
  C      -0.779908      3.722714      6.109243
  C       0.528497      0.464531      6.562477
  C       0.616408      0.624393      5.054486
  N      -0.731941      0.534081      4.485828
  H      -0.406019      3.664799      5.072328
  H      -0.700926      4.784608      6.401743
  H       1.143545      2.832482      6.690784
  H       0.086571      3.229245      8.058213
  H       1.272298     -0.153751      4.635192
  H       1.081632      1.597523      4.806103
  H       0.140265     -0.536830      6.795516
  H       1.502683      0.594886      7.068255
  H      -2.731400     -0.002806      9.066156
  H      -1.608393     -0.972856      8.103195
  H      -1.628950      2.044152      8.638231
  H      -0.338986      0.894267      9.089415
  C      -3.090358      3.985041      6.950080
  C      -3.462335      5.353264      6.386139
  O      -4.315237      5.200874      5.231387
  C      -3.804644      5.500227      4.021370
  O      -2.672360      5.901412      3.815958
  C      -4.876461      5.325141      2.967788
  N      -5.859911      4.487848      3.267085
  C      -6.887222      4.388680      2.387370
  N      -7.052378      5.085553      1.278968
  C      -6.027122      5.913285      0.927531
  C      -6.120370      6.628692     -0.292085
  C      -5.076180      7.427226     -0.706106
  C      -3.910766      7.556230      0.088482
  C      -3.798954      6.893804      1.293010
  C      -4.852331      6.054657      1.741715
  C      -0.908434     -0.569764      3.529188
  C      -1.754543     -0.276498      2.254104
  O      -2.541399      0.905246      2.266611
  C      -3.562104      0.973507      3.307065
  O      -3.299777      0.021787      4.276083
  C      -4.941987      0.805473      2.663943
  N      -5.784708     -0.006469      3.286357
  C      -7.014558     -0.170859      2.734503
  N      -7.483882      0.368898      1.627906
  C      -6.632652      1.214631      0.969962
  C      -7.072136      1.824527     -0.230036
  C      -6.245082      2.697281     -0.904061
  C      -4.958411      3.000794     -0.401134
  C      -4.500898      2.419196      0.763651
  C      -5.319900      1.498130      1.468354
  C      -4.108486     -0.592659      6.926657
  C      -5.237516     -0.079198      7.811382
  O      -5.688949      1.232084      7.378379
  C      -6.853462      1.274533      6.699338
  O      -7.521564      0.297173      6.409719
  C      -7.262928      2.700236      6.390247
  N      -6.650514      3.650541      7.082862
  C      -7.061390      4.927285      6.883899
  N      -8.026798      5.344560      6.090483
  C      -8.656042      4.386247      5.351639
  C      -9.681716      4.787034      4.460261
  C     -10.316155      3.851373      3.672243
  C      -9.947558      2.487343      3.745013
  C      -8.965076      2.062725      4.616067
  C      -8.297398      2.997901      5.448946
  H      -2.705529      4.179263      7.977976
  H      -4.013999      3.399212      7.072228
  H      -2.582053      5.950748      6.114213
  H      -4.065447      5.899608      7.125671
  H      -7.663334      3.663578      2.643102
  H      -7.026723      6.504561     -0.885925
  H      -5.143248      7.964850     -1.653625
  H      -3.094149      8.192720     -0.256049
  H      -2.909755      6.993482      1.910976
  H      -1.357629     -1.434963      4.045336
  H       0.093300     -0.879413      3.186121
  H      -2.374917     -1.167144      2.048359
  H      -1.085182     -0.124625      1.393973
  H      -7.688170     -0.836148      3.283551
  H      -8.078283      1.587318     -0.580519
  H      -6.588297      3.174060     -1.823965
  H      -4.327471      3.714190     -0.934037
  H      -3.510880      2.652505      1.151308
  H      -4.461284     -0.664511      5.890019
  H      -3.869513     -1.616873      7.278378
  H      -6.080841     -0.781558      7.777597
  H      -4.920866      0.067440      8.853470
  H      -6.532411      5.689122      7.464529
  H      -9.928291      5.848143      4.412207
  H     -11.095838      4.162242      2.975028
  H     -10.438488      1.760791      3.096056
  H      -8.694717      1.012738      4.677311
  N      -3.356279      2.234204      3.982422
  H      -4.196333      2.803223      4.118386
97
Coordinates from ORCA-job orca E -6651.801082450926
  N      -2.135437      3.227928      6.190582
  Mo     -2.252802      1.351512      5.471790
  N      -2.908260      0.233841      6.957576
  C      -2.103320      0.012488      8.154775
  C      -1.097963      1.133092      8.322793
  N      -0.454790      1.460905      7.031102
  C       0.096247      2.844461      7.035360
  C      -0.780335      3.723621      6.119507
  C       0.528263      0.463736      6.563269
  C       0.619880      0.630664      5.056319
  N      -0.727116      0.543314      4.483387
  H      -0.404473      3.671631      5.082990
  H      -0.703001      4.784053      6.417683
  H       1.142838      2.831564      6.700129
  H       0.084094      3.223598      8.067378
  H       1.276936     -0.145069      4.634484
  H       1.085327      1.605156      4.813844
  H       0.138929     -0.538397      6.791121
  H       1.501334      0.591349      7.071925
  H      -2.734975     -0.010928      9.061831
  H      -1.608304     -0.978893      8.100833
  H      -1.633143      2.037216      8.639861
  H      -0.342198      0.888539      9.091549
  C      -3.093854      3.985131      6.951419
  C      -3.462916      5.353711      6.385787
  O      -4.314421      5.202348      5.229990
  C      -3.802859      5.503695      4.020757
  O      -2.670239      5.904389      3.816502
  C      -4.872986      5.326383      2.966010
  N      -5.855551      4.487904      3.264618
  C      -6.881531      4.386731      2.383724
  N      -7.046264      5.082416      1.274548
  C      -6.022011      5.911722      0.924039
  C      -6.115013      6.626772     -0.295820
  C      -5.072060      7.427640     -0.708257
  C      -3.908153      7.559316      0.088024
  C      -3.796475      6.897145      1.292699
  C      -4.848620      6.055676      1.739859
  C      -0.899692     -0.556974      3.521692
  C      -1.748319     -0.264123      2.248179
  O      -2.542455      0.913109      2.263082
  C      -3.559397      0.975681      3.306542
  O      -3.291788      0.021930      4.272233
  C      -4.942381      0.805308      2.669839
  N      -5.783027     -0.002828      3.300177
  C      -7.014703     -0.170732      2.753420
  N      -7.487844      0.362427      1.645216
  C      -6.639504      1.205571      0.980179
  C      -7.083609      1.810106     -0.220845
  C      -6.259610      2.680674     -0.901441
  C      -4.971323      2.987015     -0.404591
  C      -4.509199      2.410456      0.760860
  C      -5.325139      1.492102      1.472561
  C      -4.105408     -0.599212      6.917897
  C      -5.238936     -0.085081      7.796012
  O      -5.686225      1.225890      7.356951
  C      -6.863389      1.274414      6.701346
  O      -7.546834      0.302302      6.430138
  C      -7.266441      2.701671      6.391249
  N      -6.652094      3.649641      7.085256
  C      -7.059574      4.927686      6.886174
  N      -8.022039      5.347919      6.090824
  C      -8.652827      4.391631      5.350493
  C      -9.675747      4.795001      4.457178
  C     -10.311496      3.860661      3.668537
  C      -9.946858      2.495608      3.742235
  C      -8.967010      2.068676      4.615097
  C      -8.298511      3.002442      5.448656
  H      -2.713396      4.179301      7.980962
  H      -4.018001      3.399358      7.070009
  H      -2.581119      5.949377      6.114624
  H      -4.065734      5.901975      7.124080
  H      -7.656998      3.660784      2.638942
  H      -7.020252      6.500438     -0.890894
  H      -5.138988      7.965184     -1.655834
  H      -3.092570      8.197740     -0.255359
  H      -2.908119      6.998895      1.911681
  H      -1.343392     -1.427183      4.034300
  H       0.103290     -0.859503      3.175809
  H      -2.363905     -1.157550      2.040362
  H      -1.080390     -0.105753      1.388145
  H      -7.686559     -0.832183      3.309357
  H      -8.090691      1.571109     -0.567254
  H      -6.606450      3.153281     -1.822128
  H      -4.342690      3.698613     -0.942575
  H      -3.518041      2.646271      1.144128
  H      -4.453727     -0.672002      5.879694
  H      -3.866687     -1.622634      7.271860
  H      -6.082871     -0.786401      7.757755
  H      -4.928905      0.062159      8.840130
  H      -6.529567      5.687742      7.468230
  H      -9.919422      5.856730      4.408136
  H     -11.089280      4.173392      2.970033
  H     -10.438871      1.770239      3.092782
  H      -8.700233      1.017781      4.677358
  N      -3.354686      2.235633      3.984843
  H      -4.194889      2.803763      4.123457
97
Coordinates from ORCA-job orca E -6651.801123233849
  N      -2.134003      3.226290      6.203038
  Mo     -2.245690      1.351100      5.473930
  N      -2.904430      0.221746      6.948975
  C      -2.108959     -0.000375      8.152303
  C      -1.105049      1.120454      8.327549
  N      -0.457684      1.453555      7.039053
  C       0.095062      2.836376      7.053404
  C      -0.778178      3.722779      6.141483
  C       0.525733      0.457550      6.569288
  C       0.628135      0.637091      5.064732
  N      -0.715447      0.559713      4.481021
  H      -0.397392      3.681373      5.106271
  H      -0.702474      4.780088      6.450951
  H       1.142702      2.824159      6.721469
  H       0.080533      3.208874      8.087781
  H       1.285927     -0.136418      4.640191
  H       1.097724      1.612391      4.833737
  H       0.131407     -0.544996      6.786671
  H       1.495879      0.577588      7.085424
  H      -2.747942     -0.023888      9.054235
  H      -1.613745     -0.991833      8.101742
  H      -1.642510      2.023210      8.644692
  H      -0.351600      0.875276      9.098316
  C      -3.097851      3.987460      6.952920
  C      -3.458345      5.355612      6.379954
  O      -4.308523      5.203505      5.223470
  C      -3.798227      5.508187      4.014600
  O      -2.665976      5.909448      3.809770
  C      -4.867972      5.327362      2.960173
  N      -5.846564      4.484282      3.258447
  C      -6.872016      4.379224      2.377606
  N      -7.039118      5.072939      1.267665
  C      -6.019422      5.908080      0.918052
  C      -6.115948      6.624285     -0.300877
  C      -5.079320      7.435135     -0.709416
  C      -3.918353      7.575586      0.089467
  C      -3.802630      6.911159      1.292516
  C      -4.848023      6.059240      1.735543
  C      -0.879730     -0.533142      3.508831
  C      -1.731380     -0.241603      2.237370
  O      -2.540246      0.926275      2.255092
  C      -3.549116      0.981082      3.305014
  O      -3.273031      0.023054      4.263646
  C      -4.938375      0.806191      2.681055
  N      -5.773023      0.004058      3.327164
  C      -7.007330     -0.175029      2.790045
  N      -7.488145      0.341184      1.677088
  C      -6.648249      1.182447      0.998781
  C      -7.102701      1.773623     -0.205021
  C      -6.288184      2.643849     -0.897427
  C      -4.998986      2.962169     -0.410927
  C      -4.526257      2.397653      0.756128
  C      -5.332374      1.480409      1.480406
  C      -4.099903     -0.613550      6.898536
  C      -5.244412     -0.098229      7.760522
  O      -5.681928      1.211916      7.307467
  C      -6.886404      1.276276      6.707079
  O      -7.605932      0.318100      6.482916
  C      -7.273047      2.706980      6.393027
  N      -6.652887      3.649537      7.089040
  C      -7.050543      4.930896      6.888241
  N      -8.006029      5.358338      6.088521
  C      -8.641848      4.406802      5.345974
  C      -9.657604      4.816609      4.447570
  C     -10.297661      3.885480      3.658393
  C      -9.944662      2.517584      3.736047
  C      -8.971683      2.084835      4.613663
  C      -8.299670      3.015268      5.447610
  H      -2.726482      4.182780      7.985518
  H      -4.024096      3.403678      7.065073
  H      -2.572269      5.944170      6.107053
  H      -4.058391      5.912438      7.114106
  H      -7.645342      3.651166      2.633586
  H      -7.019223      6.491642     -0.897584
  H      -5.149293      7.974499     -1.655752
  H      -3.108211      8.222599     -0.250707
  H      -2.915902      7.019146      1.912810
  H      -1.313277     -1.412781      4.014238
  H       0.125826     -0.822033      3.158584
  H      -2.336437     -1.140958      2.024323
  H      -1.065071     -0.070028      1.378691
  H      -7.673092     -0.832455      3.358254
  H      -8.110044      1.526339     -0.544692
  H      -6.643360      3.106581     -1.819939
  H      -4.377952      3.673552     -0.957905
  H      -3.534332      2.642704      1.131331
  H      -4.437419     -0.688335      5.856684
  H      -3.862422     -1.635221      7.257800
  H      -6.089378     -0.797493      7.711013
  H      -4.950652      0.050148      8.809505
  H      -6.517091      5.686658      7.472777
  H      -9.892829      5.880072      4.394936
  H     -11.070314      4.202984      2.956357
  H     -10.440234      1.795018      3.086196
  H      -8.714692      1.031635      4.679292
  N      -3.347862      2.236873      3.990071
  H      -4.188270      2.803842      4.132148
97
Coordinates from ORCA-job orca E -6651.801131891103
  N      -2.129081      3.225846      6.207450
  Mo     -2.241722      1.350490      5.476910
  N      -2.904450      0.219270      6.948897
  C      -2.112606     -0.003733      8.154399
  C      -1.106753      1.115100      8.331382
  N      -0.457494      1.448085      7.043587
  C       0.098316      2.829706      7.060847
  C      -0.772097      3.719891      6.149832
  C       0.524584      0.450445      6.574537
  C       0.631355      0.631595      5.070517
  N      -0.711418      0.560312      4.483631
  H      -0.389051      3.680479      5.115362
  H      -0.695014      4.776055      6.462877
  H       1.146163      2.815658      6.729653
  H       0.083961      3.200366      8.095878
  H       1.287345     -0.143917      4.646918
  H       1.105289      1.605315      4.841606
  H       0.126808     -0.551257      6.789699
  H       1.493847      0.566841      7.093181
  H      -2.753969     -0.025336      9.054711
  H      -1.619453     -0.996303      8.105722
  H      -1.642621      2.018728      8.648733
  H      -0.354261      0.868083      9.102469
  C      -3.093917      3.990390      6.952744
  C      -3.450486      5.357094      6.373652
  O      -4.302334      5.202278      5.218577
  C      -3.795365      5.506155      4.008276
  O      -2.664080      5.908483      3.800032
  C      -4.868271      5.326046      2.956773
  N      -5.842878      4.478465      3.255500
  C      -6.869749      4.371305      2.376563
  N      -7.041108      5.064993      1.267406
  C      -6.025944      5.905454      0.917544
  C      -6.127672      6.622938     -0.300158
  C      -5.096633      7.441218     -0.707805
  C      -3.936120      7.587684      0.090501
  C      -3.814747      6.921117      1.291805
  C      -4.854296      6.061343      1.733905
  C      -0.875168     -0.527926      3.505912
  C      -1.724971     -0.232381      2.234069
  O      -2.539370      0.931871      2.253636
  C      -3.545429      0.983644      3.306506
  O      -3.266918      0.024496      4.262659
  C      -4.936696      0.809603      2.685774
  N      -5.771995      0.012213      3.336969
  C      -7.007124     -0.167792      2.801983
  N      -7.488232      0.343712      1.686885
  C      -6.648164      1.181493      1.004331
  C      -7.103595      1.769375     -0.200745
  C      -6.289114      2.636789     -0.896802
  C      -4.998610      2.954620     -0.413506
  C      -4.524742      2.392812      0.754328
  C      -5.331264      1.479424      1.483043
  C      -4.098815     -0.617081      6.893451
  C      -5.248020     -0.101996      7.748843
  O      -5.682680      1.207165      7.289698
  C      -6.897409      1.277237      6.711896
  O      -7.630315      0.324628      6.507815
  C      -7.277316      2.708366      6.393262
  N      -6.653869      3.650211      7.087190
  C      -7.046492      4.932601      6.882089
  N      -7.998788      5.361402      6.079305
  C      -8.637809      4.410062      5.339055
  C      -9.650326      4.820515      4.437340
  C     -10.293416      3.888775      3.651272
  C      -9.947176      2.519509      3.735452
  C      -8.977207      2.086325      4.616152
  C      -8.302082      3.017584      5.446484
  H      -2.725238      4.187755      7.985803
  H      -4.021495      3.408464      7.064009
  H      -2.562373      5.940537      6.096456
  H      -4.047633      5.920497      7.105254
  H      -7.640223      3.640522      2.633456
  H      -7.030638      6.486003     -0.896373
  H      -5.170806      7.982093     -1.652962
  H      -3.130694      8.241045     -0.248747
  H      -2.927805      7.033316      1.911012
  H      -1.308925     -1.409701      4.007457
  H       0.130736     -0.815286      3.155446
  H      -2.325345     -1.133476      2.014825
  H      -1.057154     -0.053859      1.377958
  H      -7.673523     -0.820985      3.374379
  H      -8.111709      1.522756     -0.538443
  H      -6.645265      3.097354     -1.820021
  H      -4.377530      3.663635     -0.963479
  H      -3.531521      2.637071      1.126633
  H      -4.431730     -0.692310      5.850116
  H      -3.862335     -1.638367      7.254312
  H      -6.092702     -0.801314      7.695419
  H      -4.960506      0.047476      8.799561
  H      -6.510674      5.687941      7.465041
  H      -9.880880      5.884748      4.379695
  H     -11.063654      4.206781      2.946817
  H     -10.445621      1.796386      3.088431
  H      -8.725411      1.032090      4.686805
  N      -3.337452      2.240827      3.992455
  H      -4.172603      2.815956      4.131988
97
Coordinates from ORCA-job orca E -6651.801144345210
  N      -2.129029      3.224919      6.206001
  Mo     -2.241763      1.348685      5.477727
  N      -2.905322      0.218164      6.950142
  C      -2.115063     -0.002753      8.156971
  C      -1.108406      1.115532      8.332836
  N      -0.458801      1.446767      7.044632
  C       0.098044      2.828019      7.060569
  C      -0.771680      3.717767      6.148391
  C       0.523029      0.448036      6.577723
  C       0.631784      0.626639      5.073572
  N      -0.710595      0.557382      4.485396
  H      -0.388182      3.676267      5.114159
  H      -0.693692      4.774242      6.460201
  H       1.145737      2.812797      6.728942
  H       0.084272      3.199723      8.095233
  H       1.286450     -0.151547      4.652806
  H       1.108698      1.598596      4.843179
  H       0.124042     -0.553041      6.793699
  H       1.491831      0.564064      7.097327
  H      -2.757483     -0.021660      9.056631
  H      -1.622909     -0.995960      8.111249
  H      -1.643167      2.019938      8.649767
  H      -0.355882      0.868334      9.103833
  C      -3.093293      3.990955      6.950618
  C      -3.447857      5.357191      6.369608
  O      -4.300847      5.201429      5.215364
  C      -3.796849      5.508164      4.004790
  O      -2.666594      5.912530      3.794758
  C      -4.871046      5.327047      2.954696
  N      -5.843359      4.476846      3.253582
  C      -6.870753      4.368100      2.375194
  N      -7.043952      5.061414      1.266066
  C      -6.031074      5.904753      0.916302
  C      -6.134848      6.622708     -0.300929
  C      -5.106585      7.445156     -0.707494
  C      -3.946964      7.595376      0.091513
  C      -3.823613      6.927879      1.292084
  C      -4.860066      6.063770      1.732803
  C      -0.873974     -0.530411      3.507046
  C      -1.721937     -0.234222      2.234364
  O      -2.537312      0.929146      2.253383
  C      -3.543305      0.982012      3.306691
  O      -3.265550      0.023093      4.262908
  C      -4.934350      0.809594      2.684969
  N      -5.770245      0.012142      3.335339
  C      -7.004712     -0.168347      2.799107
  N      -7.484799      0.343007      1.683527
  C      -6.644400      1.181341      1.002138
  C      -7.099363      1.769677     -0.202872
  C      -6.285273      2.638846     -0.897235
  C      -4.995642      2.957892     -0.412259
  C      -4.522025      2.395117      0.755229
  C      -5.328123      1.479914      1.482197
  C      -4.098953     -0.618840      6.893778
  C      -5.249159     -0.103982      7.747957
  O      -5.682400      1.205467      7.288279
  C      -6.899625      1.277640      6.716114
  O      -7.637015      0.327009      6.519034
  C      -7.277050      2.708878      6.396059
  N      -6.651466      3.650412      7.088447
  C      -7.041388      4.933346      6.881280
  N      -7.992411      5.362919      6.077382
  C      -8.633254      4.411735      5.338450
  C      -9.644015      4.822761      4.435044
  C     -10.288594      3.890981      3.650217
  C      -9.945962      2.520974      3.737535
  C      -8.977765      2.087278      4.619924
  C      -8.301007      3.018686      5.448716
  H      -2.724457      4.188814      7.983451
  H      -4.021740      3.410423      7.062235
  H      -2.558855      5.938384      6.090645
  H      -4.043804      5.923210      7.100247
  H      -7.639938      3.636240      2.632862
  H      -7.037143      6.483368     -0.897600
  H      -5.182327      7.986531     -1.652239
  H      -3.143945      8.252315     -0.246540
  H      -2.937491      7.042431      1.911973
  H      -1.308795     -1.411723      4.008498
  H       0.132033     -0.818609      3.157661
  H      -2.320619     -1.136009      2.012879
  H      -1.052697     -0.054374      1.379610
  H      -7.671714     -0.821542      3.370775
  H      -8.107041      1.522224     -0.541373
  H      -6.641206      3.100159     -1.820174
  H      -4.375122      3.668524     -0.960791
  H      -3.529270      2.639814      1.128411
  H      -4.430888     -0.694554      5.850235
  H      -3.862918     -1.640034      7.255278
  H      -6.093967     -0.803101      7.693507
  H      -4.962681      0.044922      8.799089
  H      -6.504083      5.688467      7.463149
  H      -9.871991      5.887426      4.375050
  H     -11.057306      4.209510      2.944336
  H     -10.445625      1.797778      3.091548
  H      -8.728418      1.032565      4.692906
  N      -3.337546      2.237830      3.993108
  H      -4.173331      2.812611      4.130344
97
Coordinates from ORCA-job orca E -6651.801153481266
  N      -2.128124      3.224150      6.204577
  Mo     -2.241525      1.347895      5.478284
  N      -2.905927      0.218006      6.951039
  C      -2.116879     -0.001643      8.158739
  C      -1.109368      1.116035      8.334064
  N      -0.459307      1.445891      7.045613
  C       0.098475      2.826841      7.060319
  C      -0.770592      3.716159      6.147014
  C       0.522432      0.446310      6.580664
  C       0.632814      0.622418      5.076314
  N      -0.709153      0.554899      4.487098
  H      -0.386581      3.672675      5.113048
  H      -0.691986      4.772956      6.457565
  H       1.145932      2.810569      6.728021
  H       0.085353      3.199504      8.094638
  H       1.285949     -0.158745      4.658587
  H       1.112923      1.592461      4.844317
  H       0.122815     -0.554387      6.797327
  H       1.490794      0.562392      7.101066
  H      -2.760069     -0.018572      9.057941
  H      -1.625626     -0.995399      8.115172
  H      -1.642918      2.021142      8.650973
  H      -0.356898      0.868079      9.104866
  C      -3.092152      3.990939      6.948900
  C      -3.445800      5.356648      6.366650
  O      -4.299617      5.199625      5.212969
  C      -3.797119      5.506505      4.002031
  O      -2.667270      5.911427      3.790665
  C      -4.872548      5.326002      2.953016
  N      -5.844234      4.475257      3.252431
  C      -6.872703      4.367015      2.375027
  N      -7.047202      5.060931      1.266501
  C      -6.034922      5.904861      0.916276
  C      -6.140102      6.623512     -0.300396
  C      -5.112642      7.446898     -0.707278
  C      -3.952497      7.597388      0.091002
  C      -3.827843      6.929002      1.290934
  C      -4.863315      6.063789      1.731775
  C      -0.872629     -0.531725      3.507534
  C      -1.718178     -0.233147      2.233968
  O      -2.534869      0.928974      2.253365
  C      -3.541628      0.981659      3.306670
  O      -3.263714      0.022896      4.262517
  C      -4.931627      0.809020      2.683276
  N      -5.767666      0.010794      3.332679
  C      -7.001862     -0.169560      2.795955
  N      -7.481510      0.342144      1.680333
  C      -6.641081      1.181216      0.999990
  C      -7.095772      1.769569     -0.205159
  C      -6.282020      2.639686     -0.898665
  C      -4.993040      2.959781     -0.412549
  C      -4.519609      2.396830      0.754939
  C      -5.325158      1.480225      1.480840
  C      -4.099243     -0.618992      6.893471
  C      -5.250258     -0.104165      7.746695
  O      -5.682520      1.205560      7.286949
  C      -6.901639      1.279219      6.718861
  O      -7.641134      0.329581      6.524806
  C      -7.277696      2.710476      6.397955
  N      -6.651967      3.651836      7.090492
  C      -7.041844      4.934847      6.883472
  N      -7.992622      5.364640      6.079381
  C      -8.633536      4.413598      5.340348
  C      -9.644200      4.824704      4.436871
  C     -10.288996      3.892966      3.652190
  C      -9.946794      2.522829      3.739657
  C      -8.978757      2.089019      4.622169
  C      -8.301687      3.020462      5.450700
  H      -2.722899      4.189328      7.981421
  H      -4.021003      3.411121      7.060891
  H      -2.556407      5.936481      6.086249
  H      -4.041251      5.924182      7.096540
  H      -7.641510      3.635070      2.633340
  H      -7.042785      6.484343     -0.896514
  H      -5.189432      7.988795     -1.651630
  H      -3.150190      8.255218     -0.247001
  H      -2.941485      7.043339      1.910467
  H      -1.309449     -1.412424      4.008337
  H       0.133342     -0.821484      3.159453
  H      -2.314605     -1.135624      2.008589
  H      -1.046926     -0.050961      1.381237
  H      -7.668543     -0.824634      3.365818
  H      -8.103120      1.521126     -0.543897
  H      -6.637822      3.101268     -1.821520
  H      -4.372952      3.671271     -0.960459
  H      -3.527176      2.641929      1.128590
  H      -4.429998     -0.695073      5.849623
  H      -3.864364     -1.640348      7.255448
  H      -6.095153     -0.803085      7.691860
  H      -4.963979      0.044224      8.797984
  H      -6.505061      5.689861      7.465930
  H      -9.871959      5.889414      4.376772
  H     -11.057438      4.211698      2.946107
  H     -10.446597      1.799702      3.093723
  H      -8.729684      1.034247      4.695546
  N      -3.337302      2.236655      3.993777
  H      -4.173305      2.811878      4.127628
97
Coordinates from ORCA-job orca E -6651.801160080476
  N      -2.127415      3.223236      6.204346
  Mo     -2.241528      1.347337      5.479607
  N      -2.905273      0.217033      6.952507
  C      -2.117396     -0.000919      8.161072
  C      -1.109385      1.116500      8.335586
  N      -0.459537      1.445135      7.046639
  C       0.099150      2.825792      7.060311
  C      -0.769860      3.715015      6.146785
  C       0.521954      0.444828      6.582857
  C       0.633678      0.619334      5.078331
  N      -0.707862      0.554338      4.488067
  H      -0.385552      3.670674      5.112974
  H      -0.691066      4.771916      6.456896
  H       1.146151      2.808645      6.726675
  H       0.087274      3.198951      8.094456
  H       1.284798     -0.164942      4.663142
  H       1.117435      1.587327      4.845227
  H       0.121834     -0.555645      6.799665
  H       1.489966      0.560727      7.103944
  H      -2.761367     -0.016043      9.059802
  H      -1.626606     -0.995004      8.119767
  H      -1.641924      2.022157      8.652556
  H      -0.356606      0.868034      9.105910
  C      -3.091864      3.990810      6.947571
  C      -3.443823      5.356447      6.364405
  O      -4.298128      5.199060      5.210832
  C      -3.796160      5.506437      3.999944
  O      -2.666153      5.910819      3.788163
  C      -4.871957      5.326883      2.951062
  N      -5.843492      4.475878      3.250251
  C      -6.872552      4.368628      2.373268
  N      -7.047686      5.063683      1.265617
  C      -6.035527      5.907916      0.915625
  C      -6.141550      6.627859     -0.300186
  C      -5.114322      7.451618     -0.706960
  C      -3.953585      7.601150      0.090684
  C      -3.828188      6.931447      1.289792
  C      -4.863427      6.065845      1.730499
  C      -0.871783     -0.529795      3.505930
  C      -1.715675     -0.227554      2.232296
  O      -2.536140      0.931535      2.254063
  C      -3.542397      0.981526      3.308715
  O      -3.261789      0.022449      4.263023
  C      -4.932286      0.808628      2.685912
  N      -5.768139      0.010906      3.336456
  C      -7.002970     -0.168880      2.801201
  N      -7.483772      0.343111      1.686149
  C      -6.643508      1.181187      1.004499
  C      -7.099304      1.769078     -0.200550
  C      -6.285968      2.638264     -0.895599
  C      -4.996338      2.958099     -0.411001
  C      -4.521844      2.395659      0.756280
  C      -5.326819      1.479664      1.483676
  C      -4.097582     -0.621010      6.893604
  C      -5.250808     -0.106061      7.743764
  O      -5.682093      1.202897      7.280978
  C      -6.904691      1.278271      6.720738
  O      -7.649785      0.330860      6.537373
  C      -7.278834      2.709466      6.398119
  N      -6.653085      3.650845      7.090677
  C      -7.042321      4.933932      6.882399
  N      -7.991653      5.363675      6.076553
  C      -8.632072      4.412498      5.337245
  C      -9.640995      4.823341      4.431711
  C     -10.285052      3.891213      3.646894
  C      -9.943763      2.520920      3.735952
  C      -8.977447      2.087357      4.620461
  C      -8.301392      3.019269      5.449316
  H      -2.723071      4.189329      7.980195
  H      -4.021172      3.411625      7.058921
  H      -2.553695      5.934605      6.083014
  H      -4.038629      5.925510      7.093597
  H      -7.641100      3.636413      2.631326
  H      -7.044623      6.489627     -0.895929
  H      -5.191713      7.994459     -1.650710
  H      -3.151415      8.259263     -0.247079
  H      -2.941478      7.044731      1.909016
  H      -1.309884     -1.410825      4.005076
  H       0.134031     -0.820193      3.157962
  H      -2.307913     -1.131521      2.001139
  H      -1.042774     -0.039969      1.381976
  H      -7.669601     -0.823312      3.371828
  H      -8.107184      1.520553     -0.537570
  H      -6.642587      3.099510     -1.818302
  H      -4.376613      3.668905     -0.960210
  H      -3.528805      2.640372      1.128496
  H      -4.425949     -0.699048      5.849140
  H      -3.863308     -1.641841      7.257619
  H      -6.095369     -0.805230      7.688290
  H      -4.966200      0.043363      8.795428
  H      -6.506570      5.689110      7.465571
  H      -9.868050      5.888122      4.370211
  H     -11.052002      4.209852      2.939147
  H     -10.442796      1.797576      3.089680
  H      -8.729003      1.032512      4.695274
  N      -3.339414      2.235804      3.996837
  H      -4.175001      2.812332      4.127297
97
Coordinates from ORCA-job orca E -6651.801166449985
  N      -2.126393      3.222173      6.203488
  Mo     -2.241432      1.346379      5.480407
  N      -2.905694      0.216451      6.953353
  C      -2.119996      0.000500      8.163546
  C      -1.111383      1.117536      8.337370
  N      -0.460629      1.444001      7.048309
  C       0.099647      2.824081      7.060756
  C      -0.768544      3.713222      6.146314
  C       0.520417      0.442247      6.586617
  C       0.634431      0.615123      5.081991
  N      -0.706205      0.553034      4.489838
  H      -0.383640      3.667797      5.112789
  H      -0.689392      4.770317      6.455619
  H       1.146378      2.805459      6.726430
  H       0.088613      3.198035      8.094610
  H       1.283490     -0.172240      4.669254
  H       1.121987      1.581073      4.848281
  H       0.119267     -0.557767      6.803570
  H       1.487777      0.557824      7.108962
  H      -2.765452     -0.012378      9.061258
  H      -1.629731     -0.993970      8.125166
  H      -1.643153      2.024053      8.653136
  H      -0.359109      0.869083      9.108182
  C      -3.090968      3.990940      6.945583
  C      -3.440960      5.356558      6.361247
  O      -4.295887      5.198646      5.207963
  C      -3.794983      5.507171      3.996978
  O      -2.665810      5.913657      3.784643
  C      -4.871184      5.326883      2.948689
  N      -5.840458      4.473243      3.247501
  C      -6.869870      4.364682      2.371038
  N      -7.047486      5.060900      1.264594
  C      -6.037438      5.907797      0.914866
  C      -6.145967      6.628906     -0.300005
  C      -5.120627      7.454994     -0.706812
  C      -3.959390      7.605668      0.089885
  C      -3.831693      6.934913      1.288156
  C      -4.865003      6.067097      1.728905
  C      -0.870853     -0.528828      3.505543
  C      -1.711332     -0.222468      2.230856
  O      -2.535801      0.933489      2.254100
  C      -3.542388      0.981121      3.309212
  O      -3.260069      0.021623      4.262433
  C      -4.931511      0.806945      2.685866
  N      -5.766395      0.006789      3.334961
  C      -7.000584     -0.174354      2.798805
  N      -7.481735      0.338355      1.684146
  C      -6.642277      1.178125      1.003646
  C      -7.098206      1.766204     -0.201356
  C      -6.285959      2.637224     -0.895246
  C      -4.997273      2.958962     -0.409376
  C      -4.522622      2.396440      0.757752
  C      -5.326431      1.478489      1.484032
  C      -4.097184     -0.622575      6.892725
  C      -5.252385     -0.108144      7.740597
  O      -5.682363      1.200942      7.277024
  C      -6.907800      1.279253      6.723631
  O      -7.655472      0.333592      6.541602
  C      -7.278943      2.710874      6.399618
  N      -6.652350      3.651598      7.092338
  C      -7.040522      4.935039      6.883773
  N      -7.988826      5.365600      6.077154
  C      -8.630095      4.414921      5.337905
  C      -9.638679      4.826300      4.432240
  C     -10.284183      3.894260      3.648509
  C      -9.944683      2.523571      3.738561
  C      -8.978551      2.089535      4.623016
  C      -8.301106      3.021418      5.450755
  H      -2.722671      4.189709      7.978351
  H      -4.020729      3.412438      7.056393
  H      -2.549997      5.932699      6.078487
  H      -4.034661      5.927616      7.089746
  H      -7.636237      3.629977      2.628445
  H      -7.049257      6.489740     -0.895196
  H      -5.199879      7.998724     -1.649891
  H      -3.158623      8.265453     -0.247937
  H      -2.944645      7.048893      1.906846
  H      -1.311646     -1.409743      4.002529
  H       0.134842     -0.820895      3.158527
  H      -2.299097     -1.127773      1.992929
  H      -1.035724     -0.028946      1.383961
  H      -7.666833     -0.829997      3.368544
  H      -8.105412      1.515940     -0.539004
  H      -6.642649      3.098423     -1.817939
  H      -4.378413      3.671199     -0.957711
  H      -3.530325      2.642731      1.130880
  H      -4.423402     -0.701743      5.847671
  H      -3.863030     -1.643069      7.257859
  H      -6.096961     -0.807101      7.683429
  H      -4.969583      0.040568      8.792890
  H      -6.504528      5.689859      7.467214
  H      -9.864574      5.891284      4.369981
  H     -11.051041      4.213294      2.940839
  H     -10.445084      1.800356      3.093206
  H      -8.731514      1.034403      4.698905
  N      -3.340470      2.234957      3.999073
  H      -4.174550      2.814509      4.125441
97
Coordinates from ORCA-job orca E -6651.801176101172
  N      -2.125994      3.220991      6.202903
  Mo     -2.241347      1.345187      5.481143
  N      -2.904940      0.215179      6.954121
  C      -2.121225      0.001333      8.165872
  C      -1.112922      1.118774      8.339024
  N      -0.461442      1.443457      7.049943
  C       0.099740      2.823179      7.061488
  C      -0.768050      3.712184      6.146490
  C       0.519433      0.440716      6.589701
  C       0.635230      0.612981      5.085063
  N      -0.704485      0.553071      4.491290
  H      -0.382506      3.667021      5.113216
  H      -0.689419      4.769331      6.455691
  H       1.146327      2.803645      6.726863
  H       0.089126      3.197676      8.095137
  H       1.282852     -0.176222      4.673443
  H       1.125265      1.577721      4.851534
  H       0.117720     -0.559048      6.806590
  H       1.486247      0.556283      7.113047
  H      -2.768108     -0.010230      9.062549
  H      -1.630556     -0.993035      8.129872
  H      -1.645016      2.025714      8.653030
  H      -0.361209      0.871399      9.110722
  C      -3.091350      3.990572      6.943388
  C      -3.439250      5.356829      6.359009
  O      -4.294479      5.200323      5.205615
  C      -3.793207      5.508693      3.994634
  O      -2.663833      5.914635      3.782302
  C      -4.869595      5.329135      2.946547
  N      -5.838346      4.474868      3.245045
  C      -6.868377      4.366989      2.369367
  N      -7.047679      5.065393      1.264637
  C      -6.038058      5.912794      0.914910
  C      -6.148259      6.635795     -0.298686
  C      -5.123049      7.461695     -0.706073
  C      -3.960261      7.610202      0.088698
  C      -3.830971      6.937904      1.285936
  C      -4.864301      6.070499      1.727431
  C      -0.869954     -0.526845      3.505303
  C      -1.706919     -0.216787      2.229409
  O      -2.536947      0.935076      2.254312
  C      -3.543516      0.979427      3.310028
  O      -3.258462      0.019520      4.261991
  C      -4.932273      0.802677      2.687188
  N      -5.765587      0.000634      3.336150
  C      -7.000127     -0.181029      2.801071
  N      -7.482941      0.332268      1.687333
  C      -6.644948      1.173380      1.006706
  C      -7.102331      1.761875     -0.197628
  C      -6.291200      2.633358     -0.892145
  C      -5.002124      2.955336     -0.407506
  C      -4.526291      2.393013      0.759165
  C      -5.328913      1.474539      1.486128
  C      -4.095718     -0.624983      6.892576
  C      -5.253073     -0.110271      7.737254
  O      -5.681677      1.198339      7.271159
  C      -6.909154      1.278676      6.723116
  O      -7.659631      0.334622      6.544327
  C      -7.278302      2.710792      6.398645
  N      -6.651414      3.650818      7.092076
  C      -7.038853      4.934551      6.883547
  N      -7.986226      5.365861      6.076259
  C      -8.627756      4.415771      5.336432
  C      -9.635777      4.827774      4.430429
  C     -10.281769      3.895994      3.646782
  C      -9.943173      2.525090      3.736962
  C      -8.977436      2.090488      4.621545
  C      -8.299722      3.022113      5.449351
  H      -2.724534      4.188864      7.976820
  H      -4.021430      3.412341      7.052574
  H      -2.547357      5.931309      6.075865
  H      -4.031680      5.929111      7.087527
  H      -7.633891      3.631076      2.625932
  H      -7.052588      6.497939     -0.892602
  H      -5.203591      8.006902     -1.648191
  H      -3.159394      8.269487     -0.249875
  H      -2.942657      7.050348      1.903168
  H      -1.313403     -1.407746      3.999901
  H       0.135625     -0.820481      3.158997
  H      -2.289127     -1.123888      1.984226
  H      -1.028717     -0.015716      1.386313
  H      -7.664888     -0.838545      3.370456
  H      -8.109672      1.511094     -0.534480
  H      -6.648879      3.094450     -1.814500
  H      -4.383933      3.667739     -0.956378
  H      -3.533853      2.639931      1.131562
  H      -4.419670     -0.706204      5.846978
  H      -3.861027     -1.644591      7.259808
  H      -6.097676     -0.809066      7.678376
  H      -4.972974      0.038863      8.790241
  H      -6.502893      5.688966      7.467571
  H      -9.861014      5.892878      4.367925
  H     -11.048459      4.215408      2.939098
  H     -10.444121      1.802192      3.091664
  H      -8.731101      1.035189      4.697576
  N      -3.343189      2.232494      4.001856
  H      -4.175139      2.815838      4.123902
97
Coordinates from ORCA-job orca E -6651.801193745900
  N      -2.124120      3.218791      6.202571
  Mo     -2.241596      1.343003      5.483552
  N      -2.902093      0.212277      6.956691
  C      -2.122900      0.003355      8.172034
  C      -1.114874      1.121421      8.342826
  N      -0.462535      1.441789      7.053295
  C       0.101327      2.820378      7.062770
  C      -0.765795      3.709973      6.147585
  C       0.516903      0.436269      6.595186
  C       0.636313      0.608223      5.090658
  N      -0.701610      0.555239      4.493690
  H      -0.379393      3.666301      5.114623
  H      -0.687990      4.766976      6.457335
  H       1.147410      2.798319      6.726940
  H       0.092580      3.195842      8.096065
  H       1.279919     -0.184947      4.680146
  H       1.132451      1.570184      4.858431
  H       0.112873     -0.562573      6.811608
  H       1.482879      0.550567      7.120370
  H      -2.772944     -0.004728      9.066375
  H      -1.631661     -0.990938      8.141582
  H      -1.647470      2.029446      8.652897
  H      -0.364104      0.876757      9.116299
  C      -3.090886      3.990095      6.939827
  C      -3.434244      5.357771      6.355764
  O      -4.289917      5.204393      5.202153
  C      -3.787045      5.511268      3.991206
  O      -2.656649      5.914456      3.779246
  C      -4.862786      5.331646      2.942734
  N      -5.829475      4.474397      3.239153
  C      -6.859926      4.366985      2.364265
  N      -7.043125      5.070907      1.263718
  C      -6.035428      5.921206      0.915512
  C      -6.149496      6.649736     -0.294455
  C      -5.125481      7.477297     -0.701325
  C      -3.960007      7.621742      0.090096
  C      -3.826976      6.944704      1.284255
  C      -4.859496      6.076302      1.725656
  C      -0.870781     -0.519112      3.503001
  C      -1.698540     -0.197593      2.224600
  O      -2.544116      0.942811      2.256248
  C      -3.549585      0.976714      3.314382
  O      -3.256277      0.014911      4.261913
  C      -4.938405      0.794472      2.693942
  N      -5.766836     -0.013102      3.342525
  C      -7.001843     -0.198129      2.809872
  N      -7.489416      0.315853      1.698446
  C      -6.656101      1.161188      1.017390
  C      -7.117662      1.749349     -0.185602
  C      -6.310660      2.623464     -0.881503
  C      -5.021532      2.948889     -0.399315
  C      -4.542019      2.387890      0.766366
  C      -5.340231      1.466583      1.494728
  C      -4.091486     -0.630419      6.893902
  C      -5.253968     -0.113313      7.729711
  O      -5.678968      1.193434      7.255166
  C      -6.911148      1.278005      6.719756
  O      -7.668642      0.337732      6.551000
  C      -7.275647      2.710916      6.392393
  N      -6.648739      3.650142      7.086900
  C      -7.034504      4.934298      6.876962
  N      -7.979857      5.366303      6.067766
  C      -8.621366      4.416747      5.327117
  C      -9.627838      4.829145      4.419602
  C     -10.273620      3.897236      3.635877
  C      -9.935986      2.526160      3.726907
  C      -8.971613      2.091226      4.612766
  C      -8.294733      3.022983      5.441094
  H      -2.727583      4.186838      7.974889
  H      -4.021696      3.412451      7.045217
  H      -2.540461      5.929033      6.072046
  H      -4.023888      5.932428      7.084559
  H      -7.622286      3.626557      2.617293
  H      -7.055525      6.514077     -0.886276
  H      -5.209059      8.026915     -1.640619
  H      -3.159644      8.281437     -0.248904
  H      -2.936376      7.054407      1.898850
  H      -1.321949     -1.399722      3.990871
  H       0.133880     -0.817855      3.157606
  H      -2.265177     -1.109014      1.958495
  H      -1.014061      0.026201      1.392279
  H      -7.662794     -0.859231      3.379696
  H      -8.124658      1.495296     -0.521067
  H      -6.671300      3.083414     -1.803250
  H      -4.406121      3.662884     -0.949250
  H      -3.549789      2.638127      1.137149
  H      -4.409872     -0.717816      5.847099
  H      -3.855356     -1.647225      7.267726
  H      -6.098710     -0.811712      7.667307
  H      -4.981173      0.038612      8.784285
  H      -6.498765      5.688377      7.461661
  H      -9.852173      5.894358      4.355859
  H     -11.039599      4.216693      2.927438
  H     -10.436924      1.803468      3.081351
  H      -8.726001      1.035758      4.689284
  N      -3.353991      2.226476      4.012029
  H      -4.179203      2.821045      4.122897
97
Coordinates from ORCA-job orca E -6651.801202695930
  N      -2.124360      3.217800      6.200381
  Mo     -2.242099      1.340931      5.484230
  N      -2.901086      0.211008      6.958435
  C      -2.122908      0.004206      8.174801
  C      -1.115416      1.122947      8.344129
  N      -0.462930      1.441679      7.054364
  C       0.100866      2.820221      7.062371
  C      -0.765974      3.709034      6.146076
  C       0.516524      0.435556      6.597478
  C       0.636724      0.606524      5.092949
  N      -0.700891      0.554408      4.495617
  H      -0.379001      3.665113      5.113357
  H      -0.688760      4.766247      6.455244
  H       1.147052      2.797654      6.726927
  H       0.091974      3.196910      8.095227
  H       1.279907     -0.187048      4.682590
  H       1.133453      1.568194      4.860674
  H       0.112017     -0.562894      6.814744
  H       1.482357      0.550187      7.122888
  H      -2.773665     -0.002738      9.068585
  H      -1.631241     -0.989936      8.146122
  H      -1.648744      2.031171      8.652437
  H      -0.364891      0.880200      9.118454
  C      -3.091411      3.989558      6.936862
  C      -3.432985      5.358147      6.353689
  O      -4.288637      5.207667      5.199752
  C      -3.784724      5.512645      3.988665
  O      -2.653418      5.913029      3.776451
  C      -4.861290      5.335600      2.940711
  N      -5.828466      4.478713      3.236596
  C      -6.859744      4.373416      2.362571
  N      -7.043653      5.079787      1.263659
  C      -6.035492      5.929627      0.915745
  C      -6.150198      6.660434     -0.292807
  C      -5.125619      7.487332     -0.699582
  C      -3.958890      7.628879      0.090459
  C      -3.825090      6.949780      1.283364
  C      -4.858264      6.082060      1.724719
  C      -0.871431     -0.519449      3.504867
  C      -1.693361     -0.194161      2.224068
  O      -2.546024      0.941198      2.257149
  C      -3.551702      0.971601      3.315592
  O      -3.255800      0.010066      4.262459
  C      -4.940040      0.786509      2.694738
  N      -5.766791     -0.023047      3.342790
  C      -7.002186     -0.208586      2.811179
  N      -7.491974      0.307540      1.701757
  C      -6.660403      1.155057      1.021241
  C      -7.124473      1.745946     -0.179405
  C      -6.318797      2.621429     -0.875229
  C      -5.028497      2.945470     -0.395265
  C      -4.546946      2.382513      0.768631
  C      -5.343842      1.459983      1.496898
  C      -4.090459     -0.632159      6.896569
  C      -5.253673     -0.113405      7.730202
  O      -5.677543      1.192950      7.253495
  C      -6.908726      1.277094      6.715845
  O      -7.665888      0.336696      6.546360
  C      -7.273523      2.710057      6.388901
  N      -6.646549      3.649173      7.083407
  C      -7.031911      4.933417      6.873287
  N      -7.977475      5.365498      6.064404
  C      -8.619160      4.416008      5.323780
  C      -9.625709      4.828511      4.416413
  C     -10.271238      3.896692      3.632329
  C      -9.933262      2.525677      3.722926
  C      -8.968871      2.090641      4.608721
  C      -8.292363      3.022268      5.437460
  H      -2.729481      4.185046      7.972646
  H      -4.022783      3.412511      7.040656
  H      -2.538436      5.928691      6.070839
  H      -4.021869      5.932928      7.083012
  H      -7.622354      3.632964      2.614806
  H      -7.057165      6.526743     -0.883644
  H      -5.209755      8.038741     -1.637775
  H      -3.158085      8.287960     -0.248693
  H      -2.933354      7.057523      1.896649
  H      -1.327576     -1.398318      3.990989
  H       0.132780     -0.822345      3.161458
  H      -2.252685     -1.107513      1.948856
  H      -1.005434      0.039511      1.397289
  H      -7.661676     -0.871324      3.380782
  H      -8.132132      1.492782     -0.513596
  H      -6.681280      3.083222     -1.795331
  H      -4.413922      3.660296     -0.945047
  H      -3.553996      2.632071      1.137971
  H      -4.407942     -0.721743      5.849687
  H      -3.853739     -1.647908      7.272739
  H      -6.098651     -0.811535      7.667228
  H      -4.982753      0.039683      8.785085
  H      -6.495396      5.687422      7.457374
  H      -9.850178      5.893705      4.352858
  H     -11.037331      4.216136      2.924011
  H     -10.434031      1.803105      3.077101
  H      -8.722948      1.035199      4.684661
  N      -3.359321      2.220190      4.015531
  H      -4.180657      2.820914      4.119121
97
Coordinates from ORCA-job orca E -6651.801213268055
  N      -2.124773      3.217775      6.200145
  Mo     -2.243271      1.340086      5.485630
  N      -2.898708      0.208077      6.959407
  C      -2.121888      0.002416      8.176889
  C      -1.114950      1.121738      8.345514
  N      -0.463176      1.440956      7.055612
  C       0.100067      2.819524      7.063978
  C      -0.766247      3.708984      6.147740
  C       0.515954      0.435088      6.597491
  C       0.637337      0.608967      5.093541
  N      -0.700218      0.560179      4.495555
  H      -0.378389      3.666654      5.115319
  H      -0.689609      4.765753      6.458515
  H       1.146547      2.797083      6.729400
  H       0.090808      3.196279      8.096826
  H       1.280373     -0.183321      4.680704
  H       1.134482      1.571188      4.864206
  H       0.109880     -0.563067      6.813266
  H       1.481781      0.547824      7.123447
  H      -2.773622     -0.003788      9.069920
  H      -1.630188     -0.991733      8.149301
  H      -1.649181      2.029565      8.653596
  H      -0.364129      0.880519      9.120055
  C      -3.092207      3.989428      6.936053
  C      -3.431843      5.358962      6.354360
  O      -4.285874      5.211743      5.199151
  C      -3.778395      5.511132      3.988197
  O      -2.644667      5.904607      3.776503
  C      -4.854609      5.336827      2.939464
  N      -5.822671      4.479972      3.232823
  C      -6.853595      4.377548      2.358112
  N      -7.036243      5.086847      1.260667
  C      -6.027143      5.936585      0.915299
  C      -6.140290      6.670834     -0.291373
  C      -5.114941      7.498526     -0.694779
  C      -3.948876      7.637548      0.096721
  C      -3.816272      6.954820      1.287680
  C      -4.850219      6.086176      1.725429
  C      -0.872490     -0.510388      3.501656
  C      -1.685608     -0.175982      2.218522
  O      -2.554220      0.947832      2.258361
  C      -3.557775      0.967443      3.319434
  O      -3.253700      0.004622      4.262074
  C      -4.946830      0.777180      2.700721
  N      -5.768619     -0.035378      3.350928
  C      -7.004951     -0.225518      2.823111
  N      -7.500149      0.289208      1.715577
  C      -6.674032      1.140461      1.033029
  C      -7.144636      1.730614     -0.165265
  C      -6.344174      2.608907     -0.863849
  C      -5.052768      2.936176     -0.389104
  C      -4.565257      2.374389      0.772974
  C      -5.356770      1.449417      1.504056
  C      -4.088698     -0.634858      6.898072
  C      -5.253190     -0.112412      7.727281
  O      -5.674579      1.193286      7.246053
  C      -6.906273      1.278012      6.709544
  O      -7.665430      0.338564      6.543710
  C      -7.270439      2.710818      6.381443
  N      -6.644490      3.650155      7.076400
  C      -7.029435      4.934422      6.865441
  N      -7.974982      5.366131      6.056395
  C      -8.615656      4.416397      5.315131
  C      -9.621536      4.828553      4.406920
  C     -10.264846      3.896674      3.620977
  C      -9.925340      2.525989      3.710792
  C      -8.961983      2.091278      4.597902
  C      -8.287908      3.022863      5.428526
  H      -2.732480      4.182705      7.972994
  H      -4.024494      3.413347      7.037375
  H      -2.536586      5.929943      6.074362
  H      -4.021484      5.932772      7.083875
  H      -7.617074      3.637262      2.608121
  H      -7.046921      6.539138     -0.883192
  H      -5.198043      8.052750     -1.631406
  H      -3.147716      8.297529     -0.239831
  H      -2.924809      7.060827      1.901633
  H      -1.335737     -1.387891      3.982989
  H       0.130846     -0.818494      3.159855
  H      -2.229286     -1.093040      1.924206
  H      -0.993051      0.080310      1.402339
  H      -7.659567     -0.891902      3.394012
  H      -8.152723      1.474726     -0.496192
  H      -6.711666      3.070093     -1.782267
  H      -4.442093      3.652725     -0.940973
  H      -3.571335      2.626136      1.138095
  H      -4.404206     -0.727447      5.850821
  H      -3.852260     -1.649025      7.278337
  H      -6.098701     -0.809883      7.663397
  H      -4.985825      0.043292      8.782714
  H      -6.492603      5.688467      7.449149
  H      -9.846935      5.893571      4.343720
  H     -11.030246      4.215790      2.911765
  H     -10.424034      1.803415      3.063375
  H      -8.715144      1.036009      4.672947
  N      -3.372849      2.211933      4.025747
  H      -4.186988      2.823673      4.116620
97
Coordinates from ORCA-job orca E -6651.801223136576
  N      -2.124836      3.218803      6.197872
  Mo     -2.243974      1.339841      5.485289
  N      -2.899905      0.208884      6.959876
  C      -2.121581      0.001915      8.176268
  C      -1.114201      1.120806      8.344905
  N      -0.462962      1.441055      7.054962
  C       0.099254      2.819982      7.063282
  C      -0.765993      3.708744      6.145407
  C       0.516399      0.435886      6.596198
  C       0.636766      0.610047      5.092309
  N      -0.701601      0.559458      4.495576
  H      -0.377873      3.664402      5.113183
  H      -0.688309      4.765782      6.455087
  H       1.146394      2.798113      6.730578
  H       0.088212      3.197513      8.095848
  H       1.281378     -0.180276      4.678350
  H       1.131517      1.573501      4.862984
  H       0.110329     -0.562269      6.812221
  H       1.482577      0.548368      7.121604
  H      -2.772179     -0.004516      9.070153
  H      -1.630746     -0.992596      8.147283
  H      -1.648103      2.028426      8.654199
  H      -0.362904      0.879107      9.118851
  C      -3.090725      3.990078      6.935986
  C      -3.431396      5.359766      6.355433
  O      -4.285072      5.213394      5.200014
  C      -3.776961      5.510854      3.989005
  O      -2.642507      5.901995      3.776977
  C      -4.853631      5.337787      2.940364
  N      -5.821657      4.480656      3.233209
  C      -6.852568      4.378837      2.358244
  N      -7.034035      5.087298      1.260012
  C      -6.025048      5.937480      0.915461
  C      -6.137235      6.671557     -0.291405
  C      -5.112699      7.501245     -0.692852
  C      -3.948407      7.642653      0.100933
  C      -3.816574      6.959543      1.291750
  C      -4.849397      6.088330      1.727107
  C      -0.873543     -0.512559      3.502943
  C      -1.684361     -0.178257      2.218735
  O      -2.555312      0.944185      2.258194
  C      -3.558367      0.964002      3.319643
  O      -3.254141      0.001932      4.262695
  C      -4.947476      0.774028      2.700395
  N      -5.769046     -0.038240      3.351004
  C      -7.005578     -0.228717      2.823655
  N      -7.501673      0.287127      1.717109
  C      -6.675942      1.138714      1.034399
  C      -7.148033      1.730148     -0.162596
  C      -6.348095      2.608894     -0.861366
  C      -5.055890      2.935107     -0.388181
  C      -4.566982      2.371934      0.772744
  C      -5.357978      1.446696      1.503987
  C      -4.091051     -0.632385      6.899756
  C      -5.253020     -0.109496      7.732338
  O      -5.675273      1.197203      7.254459
  C      -6.902439      1.278747      6.706380
  O      -7.656383      0.336620      6.532254
  C      -7.269038      2.710853      6.378634
  N      -6.643771      3.651127      7.072907
  C      -7.029533      4.935031      6.861807
  N      -7.976083      5.365789      6.053399
  C      -8.616154      4.415288      5.312622
  C      -9.622580      4.826693      4.404677
  C     -10.265121      3.894552      3.618427
  C      -9.924476      2.524144      3.708080
  C      -8.960756      2.090119      4.595177
  C      -8.287139      3.021948      5.425879
  H      -2.729426      4.182807      7.972453
  H      -4.023412      3.414790      7.038583
  H      -2.536738      5.932475      6.076959
  H      -4.022364      5.931730      7.085395
  H      -7.616814      3.639485      2.608631
  H      -7.042788      6.538671     -0.884613
  H      -5.195116      8.055370     -1.629595
  H      -3.148296      8.304907     -0.233615
  H      -2.926407      7.067324      1.907202
  H      -1.338948     -1.388209      3.985314
  H       0.129627     -0.822986      3.162866
  H      -2.226075     -1.095884      1.922610
  H      -0.990883      0.080335      1.404072
  H      -7.660174     -0.894531      3.395183
  H      -8.156708      1.475156     -0.492419
  H      -6.716835      3.071379     -1.778641
  H      -4.445731      3.652025     -0.940134
  H      -3.572222      2.622396      1.136348
  H      -4.408861     -0.723043      5.853018
  H      -3.855624     -1.647428      7.278305
  H      -6.098807     -0.806776      7.670082
  H      -4.982814      0.045524      8.787104
  H      -6.492713      5.689553      7.444886
  H      -9.848894      5.891549      4.341925
  H     -11.030648      4.213212      2.909149
  H     -10.422388      1.801124      3.060565
  H      -8.713140      1.035050      4.669972
  N      -3.374863      2.208061      4.026457
  H      -4.186190      2.824149      4.111019
97
Coordinates from ORCA-job orca E -6651.801232427484
  N      -2.128131      3.220428      6.198551
  Mo     -2.245320      1.341667      5.484247
  N      -2.901261      0.206735      6.956090
  C      -2.121809     -0.004389      8.171071
  C      -1.115323      1.114649      8.343848
  N      -0.464743      1.441263      7.055075
  C       0.094165      2.821399      7.067873
  C      -0.769287      3.710363      6.148695
  C       0.516570      0.440038      6.592505
  C       0.637394      0.621055      5.089522
  N      -0.701168      0.568860      4.491868
  H      -0.379224      3.666171      5.117248
  H      -0.691671      4.767016      6.459796
  H       1.142735      2.802801      6.739235
  H       0.078461      3.197252      8.100997
  H       1.285494     -0.164563      4.672266
  H       1.128645      1.587348      4.864716
  H       0.111490     -0.559620      6.803786
  H       1.482356      0.550803      7.119084
  H      -2.771763     -0.014129      9.065481
  H      -1.631051     -0.998769      8.138202
  H      -1.649918      2.020357      8.657523
  H      -0.363266      0.870517      9.116307
  C      -3.093758      3.990147      6.938283
  C      -3.435177      5.359957      6.358822
  O      -4.285756      5.214118      5.201136
  C      -3.773499      5.507254      3.991135
  O      -2.637221      5.894072      3.780965
  C      -4.848494      5.336379      2.940149
  N      -5.817879      4.479799      3.230192
  C      -6.847041      4.380196      2.352528
  N      -7.023534      5.087458      1.252750
  C      -6.012772      5.936793      0.911338
  C      -6.119631      6.670278     -0.296352
  C      -5.094270      7.501487     -0.692621
  C      -3.934412      7.645166      0.107419
  C      -3.807558      6.961558      1.298463
  C      -4.840829      6.088113      1.727875
  C      -0.868111     -0.500507      3.494989
  C      -1.678397     -0.164702      2.211436
  O      -2.559999      0.949701      2.254583
  C      -3.559404      0.961690      3.319566
  O      -3.247613     -0.000919      4.259013
  C      -4.949892      0.767726      2.704151
  N      -5.766880     -0.045198      3.359796
  C      -7.004681     -0.240921      2.837448
  N      -7.506614      0.271684      1.731990
  C      -6.686094      1.124716      1.044726
  C      -7.165278      1.712968     -0.151037
  C      -6.370772      2.592723     -0.854818
  C      -5.077257      2.922834     -0.388213
  C      -4.581577      2.362843      0.771445
  C      -5.366854      1.436910      1.507918
  C      -4.093946     -0.631789      6.894448
  C      -5.253940     -0.108987      7.730016
  O      -5.676012      1.199444      7.256410
  C      -6.902365      1.281480      6.705787
  O      -7.655682      0.339259      6.529335
  C      -7.269318      2.713591      6.379597
  N      -6.646094      3.653366      7.076422
  C      -7.032179      4.937375      6.866764
  N      -7.976994      5.368987      6.056744
  C      -8.614547      4.419260      5.312841
  C      -9.618601      4.831753      4.402765
  C     -10.258787      3.900824      3.613179
  C      -9.918195      2.530327      3.701751
  C      -8.956928      2.095277      4.591051
  C      -8.285545      3.025768      5.424950
  H      -2.731750      4.182299      7.974557
  H      -4.026821      3.415451      7.041124
  H      -2.540934      5.935326      6.084470
  H      -4.030156      5.928902      7.087887
  H      -7.613965      3.643434      2.602153
  H      -7.022248      6.536745     -0.893879
  H      -5.172613      8.055221     -1.629936
  H      -3.134182      8.309673     -0.222284
  H      -2.920744      7.070471      1.918532
  H      -1.331141     -1.378614      3.975007
  H       0.136271     -0.806783      3.155014
  H      -2.211138     -1.085361      1.908167
  H      -0.985255      0.104956      1.400092
  H      -7.654932     -0.908051      3.412356
  H      -8.174711      1.454754     -0.475870
  H      -6.745109      3.053034     -1.770921
  H      -4.471549      3.640424     -0.944173
  H      -3.585396      2.615595      1.129371
  H      -4.412920     -0.718451      5.847629
  H      -3.861485     -1.648649      7.270044
  H      -6.100338     -0.805463      7.668329
  H      -4.980948      0.044147      8.784355
  H      -6.497461      5.691145      7.452714
  H      -9.845079      5.896666      4.341385
  H     -11.022162      4.220575      2.902072
  H     -10.413800      1.807931      3.051802
  H      -8.709923      1.040083      4.665214
  N      -3.382041      2.203832      4.030309
  H      -4.190198      2.825086      4.105124
97
Coordinates from ORCA-job orca E -6651.801238877722
  N      -2.127415      3.221277      6.195565
  Mo     -2.245702      1.341527      5.483749
  N      -2.904329      0.208217      6.956068
  C      -2.124226     -0.004731      8.170283
  C      -1.116963      1.113405      8.344215
  N      -0.466045      1.440717      7.055723
  C       0.092816      2.820924      7.068925
  C      -0.767663      3.708786      6.146064
  C       0.515586      0.439805      6.593198
  C       0.636871      0.621257      5.090229
  N      -0.701457      0.567872      4.491912
  H      -0.376443      3.660726      5.115289
  H      -0.688193      4.766140      6.454391
  H       1.142558      2.802466      6.743888
  H       0.073369      3.197765      8.101603
  H       1.285635     -0.164065      4.673369
  H       1.127767      1.587705      4.865499
  H       0.110797     -0.560178      6.803605
  H       1.481000      0.550288      7.120498
  H      -2.773503     -0.014884      9.065226
  H      -1.634256     -0.999441      8.136225
  H      -1.650737      2.019198      8.658969
  H      -0.364985      0.867574      9.116212
  C      -3.090945      3.991578      6.937484
  C      -3.432307      5.361777      6.358679
  O      -4.283501      5.216334      5.201159
  C      -3.771334      5.509680      3.991316
  O      -2.634945      5.896192      3.780928
  C      -4.846031      5.338036      2.939998
  N      -5.812760      4.478042      3.228704
  C      -6.841779      4.377278      2.350769
  N      -7.019463      5.084732      1.251481
  C      -6.011155      5.937608      0.911480
  C      -6.119612      6.672182     -0.295380
  C      -5.097415      7.508458     -0.689123
  C      -3.939248      7.656174      0.112692
  C      -3.810831      6.970989      1.302646
  C      -4.840641      6.092113      1.729201
  C      -0.866341     -0.501442      3.494516
  C      -1.676842     -0.167392      2.210865
  O      -2.561177      0.944824      2.252172
  C      -3.558663      0.957896      3.319150
  O      -3.245301     -0.003791      4.258598
  C      -4.949805      0.764350      2.705515
  N      -5.765823     -0.048849      3.362295
  C      -7.004682     -0.243818      2.842320
  N      -7.508458      0.269323      1.737837
  C      -6.688704      1.121870      1.049067
  C      -7.169691      1.710052     -0.146129
  C      -6.376092      2.589209     -0.851582
  C      -5.081750      2.919007     -0.387168
  C      -4.584325      2.359222      0.771800
  C      -5.368577      1.433791      1.510001
  C      -4.097678     -0.628732      6.893590
  C      -5.255681     -0.107927      7.733529
  O      -5.679314      1.201747      7.264955
  C      -6.901435      1.282109      6.704566
  O      -7.650478      0.338155      6.519476
  C      -7.268466      2.714004      6.377671
  N      -6.646073      3.654230      7.074784
  C      -7.032138      4.938049      6.864376
  N      -7.975468      5.369421      6.052427
  C      -8.612222      4.419322      5.308363
  C      -9.615181      4.831549      4.396918
  C     -10.255647      3.900317      3.607999
  C      -9.916278      2.529639      3.698456
  C      -8.955776      2.094875      4.588724
  C      -8.283978      3.025724      5.421969
  H      -2.726443      4.183944      7.972879
  H      -4.024342      3.417825      7.042210
  H      -2.538141      5.937093      6.084113
  H      -4.027216      5.930339      7.088084
  H      -7.607082      3.638643      2.599848
  H      -7.021025      6.536125     -0.894150
  H      -5.177000      8.063175     -1.625749
  H      -3.141723      8.325043     -0.214712
  H      -2.925267      7.082578      1.924078
  H      -1.328004     -1.380033      3.974999
  H       0.138769     -0.805897      3.155229
  H      -2.207506     -1.089366      1.907748
  H      -0.983761      0.102661      1.399568
  H      -7.654094     -0.911163      3.417993
  H      -8.179702      1.451838     -0.469151
  H      -6.751835      3.049280     -1.767224
  H      -4.476735      3.636105     -0.944525
  H      -3.587315      2.611471      1.127702
  H      -4.418412     -0.711657      5.846950
  H      -3.866561     -1.647436      7.265273
  H      -6.102068     -0.804431      7.672710
  H      -4.979143      0.042711      8.787255
  H      -6.498869      5.692099      7.451316
  H      -9.840900      5.896566      4.334496
  H     -11.018215      4.219989      2.895988
  H     -10.412089      1.806692      3.049275
  H      -8.709607      1.039587      4.664229
  N      -3.381042      2.200091      4.029744
  H      -4.184887      2.827763      4.095790
97
Coordinates from ORCA-job orca E -6651.801241260998
  N      -2.130539      3.221688      6.192984
  Mo     -2.246995      1.342046      5.482166
  N      -2.907300      0.207212      6.952893
  C      -2.127117     -0.009515      8.166264
  C      -1.121271      1.109121      8.344743
  N      -0.469918      1.441048      7.057633
  C       0.086386      2.822289      7.074373
  C      -0.770199      3.708452      6.146538
  C       0.514265      0.443469      6.593300
  C       0.637737      0.630277      5.091042
  N      -0.699058      0.575258      4.489427
  H      -0.375831      3.657768      5.117199
  H      -0.690835      4.766516      6.452515
  H       1.138246      2.806426      6.755943
  H       0.059363      3.198901      8.106915
  H       1.288591     -0.153065      4.673512
  H       1.127775      1.597973      4.870009
  H       0.111735     -0.558402      6.799022
  H       1.478369      0.554048      7.122984
  H      -2.776211     -0.023882      9.061309
  H      -1.635684     -1.003362      8.128608
  H      -1.656242      2.013335      8.661947
  H      -0.369594      0.861078      9.116320
  C      -3.093364      3.991406      6.936630
  C      -3.433319      5.362905      6.359755
  O      -4.282866      5.219777      5.200340
  C      -3.766732      5.510154      3.991564
  O      -2.628752      5.893175      3.783107
  C      -4.839374      5.340080      2.937890
  N      -5.805770      4.478736      3.223389
  C      -6.834006      4.380207      2.344063
  N      -7.010577      5.090215      1.246496
  C      -6.001829      5.943788      0.909247
  C      -6.108802      6.680947     -0.296128
  C      -5.086443      7.518710     -0.686249
  C      -3.929604      7.665199      0.117714
  C      -3.802626      6.977163      1.306149
  C      -4.832599      6.096775      1.728854
  C      -0.857386     -0.490254      3.486911
  C      -1.669420     -0.157695      2.204066
  O      -2.565525      0.944815      2.245911
  C      -3.558611      0.951252      3.317760
  O      -3.235995     -0.009725      4.254168
  C      -4.951147      0.752183      2.709876
  N      -5.760970     -0.064969      3.369921
  C      -7.001731     -0.263479      2.856299
  N      -7.513384      0.249794      1.755248
  C      -6.699735      1.104965      1.062629
  C      -7.188236      1.691791     -0.130431
  C      -6.400208      2.571746     -0.840942
  C      -5.103995      2.904145     -0.383713
  C      -4.599674      2.346769      0.773260
  C      -5.377977      1.420403      1.516656
  C      -4.101856     -0.627202      6.887737
  C      -5.258150     -0.108214      7.731575
  O      -5.682400      1.202904      7.267960
  C      -6.902246      1.283872      6.703072
  O      -7.649410      0.339624      6.512010
  C      -7.268518      2.716529      6.377805
  N      -6.648582      3.655576      7.078891
  C      -7.034298      4.939634      6.869634
  N      -7.973881      5.372619      6.054132
  C      -8.608072      4.423858      5.306264
  C      -9.607847      4.837784      4.392032
  C     -10.247057      3.907826      3.600685
  C      -9.909027      2.536800      3.690802
  C      -8.951143      2.100445      4.583087
  C      -8.280944      3.029912      5.419266
  H      -2.727630      4.182926      7.971795
  H      -4.026880      3.417976      7.041218
  H      -2.538372      5.937885      6.087230
  H      -4.029279      5.930409      7.088994
  H      -7.599426      3.640922      2.590826
  H      -7.009164      6.546127     -0.896747
  H      -5.164904      8.075579     -1.621688
  H      -3.131914      8.335240     -0.206866
  H      -2.918022      7.087056      1.929369
  H      -1.312843     -1.373948      3.964119
  H       0.149999     -0.786000      3.146700
  H      -2.190015     -1.084025      1.896343
  H      -0.977309      0.121293      1.394862
  H      -7.646276     -0.932822      3.435219
  H      -8.199275      1.430851     -0.447984
  H      -6.781673      3.030092     -1.755058
  H      -4.503170      3.621571     -0.945175
  H      -3.601296      2.601370      1.123658
  H      -4.423408     -0.705042      5.840824
  H      -3.873139     -1.648366      7.254441
  H      -6.105098     -0.804006      7.671062
  H      -4.978213      0.039358      8.784786
  H      -6.504444      5.692724      7.460942
  H      -9.832536      5.903050      4.330127
  H     -11.007476      4.228901      2.886997
  H     -10.403677      1.814606      3.039898
  H      -8.706013      1.044941      4.658177
  N      -3.386258      2.192342      4.031247
  H      -4.183614      2.829256      4.083411
97
Coordinates from ORCA-job orca E -6651.801240072435
  N      -2.131133      3.221040      6.188675
  Mo     -2.247381      1.340480      5.481598
  N      -2.909179      0.207150      6.952945
  C      -2.129897     -0.010761      8.166549
  C      -1.124646      1.108130      8.346555
  N      -0.472698      1.440514      7.059904
  C       0.083064      2.822050      7.077036
  C      -0.769887      3.706175      6.144093
  C       0.512636      0.443629      6.596234
  C       0.638706      0.631482      5.094273
  N      -0.696451      0.576929      4.489594
  H      -0.373232      3.651888      5.115893
  H      -0.690069      4.765328      6.446185
  H       1.136485      2.806478      6.763730
  H       0.050591      3.200157      8.108832
  H       1.289469     -0.152753      4.678076
  H       1.130448      1.598613      4.874505
  H       0.110900     -0.558859      6.800375
  H       1.475690      0.554817      7.127711
  H      -2.779291     -0.026884      9.061298
  H      -1.637317     -1.004018      8.127862
  H      -1.660329      2.012042      8.663441
  H      -0.373643      0.859738      9.118664
  C      -3.092774      3.991254      6.933739
  C      -3.430409      5.364189      6.358662
  O      -4.280373      5.223923      5.198912
  C      -3.763074      5.513696      3.990457
  O      -2.624442      5.895009      3.782325
  C      -4.835065      5.344013      2.936198
  N      -5.799241      4.479408      3.219240
  C      -6.827508      4.381159      2.339936
  N      -7.006689      5.095213      1.245516
  C      -5.999787      5.951860      0.910251
  C      -6.109230      6.693219     -0.292312
  C      -5.088472      7.533883     -0.680467
  C      -3.930800      7.678928      0.122462
  C      -3.801397      6.986954      1.308332
  C      -4.829963      6.104022      1.729257
  C      -0.851393     -0.486230      3.484334
  C      -1.664210     -0.155770      2.201432
  O      -2.568662      0.939823      2.241973
  C      -3.558675      0.943183      3.317309
  O      -3.230141     -0.016467      4.252557
  C      -4.952280      0.740919      2.713307
  N      -5.758298     -0.079278      3.374370
  C      -7.000833     -0.277823      2.865375
  N      -7.517302      0.236635      1.767002
  C      -6.707248      1.093732      1.072718
  C      -7.200408      1.681690     -0.117971
  C      -6.415684      2.562828     -0.830596
  C      -5.118058      2.895766     -0.377606
  C      -4.609548      2.338097      0.777266
  C      -5.384374      1.410373      1.522717
  C      -4.104554     -0.625912      6.886405
  C      -5.260166     -0.107249      7.731507
  O      -5.684364      1.204152      7.268961
  C      -6.901815      1.285010      6.699513
  O      -7.647505      0.340457      6.504243
  C      -7.267087      2.718127      6.373942
  N      -6.648331      3.656792      7.076652
  C      -7.032995      4.940977      6.866456
  N      -7.970158      5.374479      6.048407
  C      -8.603418      4.426039      5.299378
  C      -9.601305      4.840403      4.383248
  C     -10.240071      3.910541      3.591452
  C      -9.903047      2.539341      3.682554
  C      -8.946657      2.102575      4.576198
  C      -8.277285      3.031922      5.413293
  H      -2.726281      4.181292      7.968952
  H      -4.026596      3.418339      7.037785
  H      -2.534269      5.937159      6.085892
  H      -4.024691      5.932528      7.088515
  H      -7.590598      3.638600      2.584145
  H      -7.009926      6.559212     -0.892610
  H      -5.168935      8.094211     -1.613667
  H      -3.134186      8.350778     -0.201040
  H      -2.916064      7.095404      1.930851
  H      -1.302659     -1.373380      3.959249
  H       0.157345     -0.776395      3.143075
  H      -2.177467     -1.085495      1.891421
  H      -0.972568      0.128824      1.393699
  H      -7.642037     -0.949698      3.445119
  H      -8.212240      1.419895     -0.432392
  H      -6.800601      3.021329     -1.743169
  H      -4.519516      3.613777     -0.940763
  H      -3.610258      2.593481      1.124577
  H      -4.426215     -0.701486      5.839278
  H      -3.876682     -1.648182      7.250625
  H      -6.107544     -0.802555      7.671145
  H      -4.979276      0.039409      8.784539
  H      -6.504280      5.693948      7.458971
  H      -9.824997      5.905821      4.320432
  H     -10.999371      4.231878      2.876690
  H     -10.397371      1.817182      3.031345
  H      -8.701924      1.047009      4.651577
  N      -3.389227      2.183543      4.032150
  H      -4.179044      2.830239      4.072437
97
Coordinates from ORCA-job orca E -6651.801238016351
  N      -2.131564      3.220234      6.183101
  Mo     -2.247473      1.338478      5.480861
  N      -2.910626      0.207223      6.953234
  C      -2.132469     -0.012127      8.167160
  C      -1.127955      1.107151      8.348685
  N      -0.475466      1.439855      7.062455
  C       0.079557      2.821781      7.079598
  C      -0.769332      3.703509      6.140886
  C       0.511186      0.443668      6.599904
  C       0.640513      0.631953      5.098300
  N      -0.692830      0.578650      4.490127
  H      -0.370031      3.645117      5.113999
  H      -0.689138      4.763925      6.438454
  H       1.134665      2.806303      6.771951
  H       0.041227      3.201950      8.110402
  H       1.290997     -0.153626      4.684060
  H       1.134620      1.598207      4.879766
  H       0.110040     -0.559250      6.802983
  H       1.473172      0.555753      7.133160
  H      -2.782262     -0.030472      9.061490
  H      -1.638505     -1.004667      8.127073
  H      -1.664623      2.010685      8.665066
  H      -0.377712      0.858841      9.121542
  C      -3.091837      3.990478      6.930367
  C      -3.426829      5.364952      6.357622
  O      -4.277459      5.227998      5.197797
  C      -3.759349      5.516118      3.989279
  O      -2.619904      5.894721      3.780671
  C      -4.831492      5.347439      2.935243
  N      -5.794150      4.480635      3.216652
  C      -6.823169      4.383457      2.338240
  N      -7.005379      5.101964      1.247221
  C      -5.999791      5.960656      0.913137
  C      -6.112119      6.706568     -0.286341
  C      -5.092235      7.548742     -0.673638
  C      -3.932570      7.690660      0.126849
  C      -3.800323      6.994615      1.310014
  C      -4.828242      6.110584      1.730316
  C      -0.844160     -0.482048      3.482065
  C      -1.658274     -0.154685      2.198996
  O      -2.571249      0.933919      2.237732
  C      -3.558370      0.934053      3.316444
  O      -3.224014     -0.023931      4.250675
  C      -4.952833      0.728460      2.715652
  N      -5.755024     -0.095524      3.376549
  C      -6.998748     -0.294806      2.870903
  N      -7.519795      0.222075      1.775768
  C      -6.713376      1.082228      1.081105
  C      -7.210804      1.672235     -0.106823
  C      -6.429156      2.555301     -0.820459
  C      -5.130192      2.888301     -0.371139
  C      -4.617852      2.329237      0.781292
  C      -5.389592      1.399668      1.527748
  C      -4.107351     -0.624083      6.885562
  C      -5.262017     -0.104357      7.731217
  O      -5.685578      1.207000      7.268175
  C      -6.901309      1.287569      6.695509
  O      -7.646056      0.342721      6.498033
  C      -7.266101      2.720978      6.369515
  N      -6.648013      3.659523      7.072963
  C      -7.031479      4.943810      6.861460
  N      -7.967470      5.377436      6.042107
  C      -8.600436      4.429045      5.292788
  C      -9.597301      4.843518      4.375584
  C     -10.235533      3.913579      3.583435
  C      -9.898694      2.542375      3.674988
  C      -8.943167      2.105465      4.569449
  C      -8.274713      3.034857      5.407344
  H      -2.724799      4.177870      7.965866
  H      -4.026108      3.418155      7.033305
  H      -2.529269      5.935517      6.084422
  H      -4.018905      5.934504      7.088229
  H      -7.584156      3.637994      2.580200
  H      -7.014010      6.574539     -0.885277
  H      -5.175035      8.112753     -1.604415
  H      -3.136444      8.363142     -0.196563
  H      -2.913355      7.100425      1.930708
  H      -1.290330     -1.373184      3.954492
  H       0.165906     -0.765974      3.139171
  H      -2.164214     -1.088074      1.887913
  H      -0.967542      0.135114      1.392284
  H      -7.637188     -0.968703      3.451373
  H      -8.223321      1.409954     -0.418732
  H      -6.817289      3.014931     -1.731083
  H      -4.533727      3.607376     -0.935142
  H      -3.617675      2.584925      1.125945
  H      -4.429126     -0.697701      5.838248
  H      -3.880415     -1.647261      7.247721
  H      -6.110078     -0.798945      7.671585
  H      -4.980667      0.042598      8.784043
  H      -6.502975      5.696844      7.454092
  H      -9.820498      5.908993      4.312064
  H     -10.994271      4.234884      2.868062
  H     -10.392587      1.820228      3.023421
  H      -8.698195      1.049964      4.644650
  N      -3.392509      2.173379      4.032584
  H      -4.173449      2.830994      4.060276
97
Coordinates from ORCA-job orca E -6651.801230974473
  N      -2.130804      3.218988      6.174757
  Mo     -2.247151      1.334874      5.480636
  N      -2.911649      0.207099      6.955131
  C      -2.135080     -0.012857      8.169810
  C      -1.130849      1.106626      8.351796
  N      -0.477982      1.438506      7.065586
  C       0.076449      2.820776      7.081364
  C      -0.767233      3.699265      6.135188
  C       0.509656      0.442284      6.605140
  C       0.643090      0.629515      5.103852
  N      -0.688399      0.578701      4.491724
  H      -0.364843      3.634855      5.109946
  H      -0.685920      4.761259      6.426842
  H       1.133534      2.804738      6.780468
  H       0.031503      3.204443      8.110582
  H       1.292900     -0.158193      4.692553
  H       1.140568      1.594276      4.886019
  H       0.108076     -0.560489      6.808086
  H       1.470580      0.554935      7.140256
  H      -2.785556     -0.032140      9.063545
  H      -1.640395     -1.005040      8.129429
  H      -1.668204      2.010127      8.667237
  H      -0.381221      0.859044      9.125464
  C      -3.089214      3.989066      6.925085
  C      -3.421388      5.365428      6.355645
  O      -4.273132      5.232708      5.196065
  C      -3.754969      5.520356      3.987510
  O      -2.614901      5.896633      3.778191
  C      -4.827679      5.353267      2.933919
  N      -5.787590      4.482379      3.212322
  C      -6.817040      4.385871      2.334461
  N      -7.003118      5.110015      1.247715
  C      -6.000364      5.973125      0.916527
  C      -6.116650      6.725454     -0.278584
  C      -5.099291      7.571986     -0.663158
  C      -3.938186      7.711853      0.135535
  C      -3.801969      7.009737      1.314645
  C      -4.827533      6.121645      1.732382
  C      -0.836278     -0.479707      3.481008
  C      -1.651387     -0.155991      2.197464
  O      -2.574622      0.924323      2.234076
  C      -3.558400      0.920915      3.316551
  O      -3.217315     -0.034617      4.250003
  C      -4.953910      0.711729      2.719125
  N      -5.751591     -0.116137      3.380323
  C      -6.997031     -0.316142      2.879157
  N      -7.523697      0.203503      1.788083
  C      -6.721899      1.067562      1.092918
  C      -7.225563      1.660873     -0.090660
  C      -6.448478      2.547506     -0.804966
  C      -5.147894      2.880865     -0.360517
  C      -4.629716      2.318820      0.787889
  C      -5.396819      1.385798      1.534894
  C      -4.110156     -0.622062      6.886691
  C      -5.264046     -0.099711      7.731480
  O      -5.685906      1.211424      7.266197
  C      -6.899546      1.291444      6.689151
  O      -7.643512      0.346320      6.489995
  C      -7.263476      2.724677      6.361084
  N      -6.646281      3.663821      7.064429
  C      -7.028490      4.948027      6.850364
  N      -7.963477      5.380902      6.029457
  C      -8.595830      4.431809      5.280506
  C      -9.591376      4.845488      4.361534
  C     -10.228163      3.914832      3.569023
  C      -9.891131      2.543783      3.662031
  C      -8.937015      2.107576      4.558329
  C      -8.270246      3.037707      5.396805
  H      -2.721762      4.172445      7.961116
  H      -4.024372      3.417896      7.026371
  H      -2.522542      5.933992      6.082346
  H      -4.011100      5.935728      7.087524
  H      -7.574927      3.636185      2.572991
  H      -7.019362      6.594708     -0.876561
  H      -5.185300      8.141157     -1.590498
  H      -3.144007      8.387461     -0.186159
  H      -2.913771      7.113914      1.933879
  H      -1.277471     -1.374560      3.951227
  H       0.174880     -0.757959      3.136361
  H      -2.148495     -1.093631      1.884909
  H      -0.961711      0.140496      1.392268
  H      -7.631663     -0.993301      3.459944
  H      -8.238959      1.397894     -0.399184
  H      -6.841351      3.009481     -1.712356
  H      -4.554763      3.602305     -0.925009
  H      -3.628171      2.574532      1.128553
  H      -4.431547     -0.694671      5.839093
  H      -3.884670     -1.645756      7.248097
  H      -6.112992     -0.793335      7.672706
  H      -4.983239      0.048801      8.784210
  H      -6.499805      5.701679      7.442014
  H      -9.814418      5.910905      4.296570
  H     -10.985863      4.235431      2.852238
  H     -10.383778      1.821149      3.010053
  H      -8.691630      1.052225      4.634155
  N      -3.396748      2.159033      4.034075
  H      -4.164996      2.831237      4.044735
97
Coordinates from ORCA-job orca E -6651.801226653052
  N      -2.129735      3.218299      6.162588
  Mo     -2.247346      1.330848      5.480081
  N      -2.913734      0.207651      6.957384
  C      -2.138830     -0.013093      8.172842
  C      -1.134632      1.106307      8.355322
  N      -0.481398      1.437308      7.069094
  C       0.072142      2.820049      7.082868
  C      -0.764435      3.694218      6.126670
  C       0.507483      0.441078      6.611437
  C       0.645614      0.626447      5.110437
  N      -0.683964      0.578214      4.494072
  H      -0.357887      3.621256      5.103769
  H      -0.681191      4.758149      6.410798
  H       1.131737      2.803326      6.790715
  H       0.018742      3.208491      8.109870
  H       1.294889     -0.163590      4.702757
  H       1.146648      1.589543      4.893006
  H       0.105323     -0.561420      6.814680
  H       1.467245      0.554393      7.148562
  H      -2.790041     -0.033028      9.065953
  H      -1.643954     -1.005163      8.132211
  H      -1.672389      2.009802      8.670240
  H      -0.385502      0.859318      9.129642
  C      -3.085199      3.987301      6.918297
  C      -3.414390      5.365894      6.353318
  O      -4.267563      5.237782      5.194193
  C      -3.749769      5.523894      3.985308
  O      -2.608807      5.896421      3.774173
  C      -4.823879      5.358826      2.932968
  N      -5.780370      4.483335      3.208742
  C      -6.810902      4.387709      2.332143
  N      -7.001365      5.117086      1.249570
  C      -6.002149      5.985195      0.921071
  C      -6.123151      6.743951     -0.269531
  C      -5.109362      7.596154     -0.651027
  C      -3.947201      7.735429      0.146231
  C      -3.806309      7.027036      1.321018
  C      -4.828166      6.133220      1.735476
  C      -0.827796     -0.477753      3.480409
  C      -1.642661     -0.157682      2.195741
  O      -2.578509      0.912294      2.229401
  C      -3.558720      0.905338      3.316324
  O      -3.210524     -0.047221      4.248853
  C      -4.954820      0.692977      2.721455
  N      -5.748344     -0.139274      3.381843
  C      -6.995242     -0.339667      2.884171
  N      -7.527049      0.184376      1.797726
  C      -6.729133      1.052498      1.102923
  C      -7.238438      1.650329     -0.075915
  C      -6.464804      2.539919     -0.790461
  C      -5.161998      2.871320     -0.351176
  C      -4.638642      2.305161      0.792925
  C      -5.402574      1.370033      1.540514
  C      -4.114302     -0.618937      6.888154
  C      -5.266636     -0.093796      7.733017
  O      -5.686590      1.217589      7.266583
  C      -6.897192      1.296631      6.682865
  O      -7.639287      0.350732      6.480412
  C      -7.260761      2.729434      6.352940
  N      -6.643696      3.669389      7.055244
  C      -7.024617      4.953492      6.838674
  N      -7.959440      5.385493      6.017081
  C      -8.591846      4.435552      5.269220
  C      -9.586757      4.848377      4.349206
  C     -10.222669      3.917038      3.556767
  C      -9.885439      2.546131      3.651056
  C      -8.932199      2.110661      4.548649
  C      -8.266463      3.041499      5.387206
  H      -2.716508      4.165180      7.954783
  H      -4.021699      3.418011      7.017999
  H      -2.514312      5.932642      6.080168
  H      -4.001794      5.936533      7.086776
  H      -7.565376      3.633640      2.567546
  H      -7.026580      6.613718     -0.866542
  H      -5.199098      8.170454     -1.574840
  H      -3.155967      8.415559     -0.173167
  H      -2.917091      7.130620      1.938918
  H      -1.264594     -1.375990      3.948376
  H       0.184527     -0.750839      3.134759
  H      -2.128557     -1.100252      1.880300
  H      -0.953579      0.147538      1.393294
  H      -7.626629     -1.020332      3.464409
  H      -8.253012      1.388136     -0.381157
  H      -6.861991      3.005362     -1.694182
  H      -4.571225      3.594376     -0.916065
  H      -3.635018      2.558839      1.129061
  H      -4.435726     -0.689794      5.840336
  H      -3.890800     -1.643493      7.248148
  H      -6.116669     -0.786220      7.675557
  H      -4.985523      0.055988      8.785470
  H      -6.495170      5.707799      7.428793
  H      -9.809740      5.913732      4.283029
  H     -10.979685      4.236953      2.838957
  H     -10.377218      1.822965      2.999010
  H      -8.686570      1.055429      4.625090
  N      -3.402012      2.141549      4.035589
  H      -4.151178      2.834215      4.022595
97
Coordinates from ORCA-job orca E -6651.801238014771
  N      -2.127713      3.216364      6.136914
  Mo     -2.247896      1.321973      5.479131
  N      -2.917841      0.207865      6.962099
  C      -2.146658     -0.013465      8.179541
  C      -1.142660      1.105993      8.362691
  N      -0.488687      1.435129      7.076352
  C       0.062741      2.818870      7.085897
  C      -0.758969      3.683598      6.108962
  C       0.502850      0.438954      6.624410
  C       0.650612      0.620757      5.124035
  N      -0.674984      0.577326      4.498946
  H      -0.343653      3.593078      5.091281
  H      -0.671824      4.751274      6.377816
  H       1.127375      2.801196      6.812150
  H      -0.008447      3.217212      8.107968
  H       1.299031     -0.173676      4.723543
  H       1.158506      1.580643      4.907611
  H       0.099537     -0.563069      6.827899
  H       1.460084      0.553470      7.165909
  H      -2.799693     -0.033846      9.071195
  H      -1.651505     -1.005401      8.139521
  H      -1.681309      2.009466      8.676424
  H      -0.394418      0.860450      9.138299
  C      -3.077530      3.983197      6.902947
  C      -3.400421      5.366565      6.347437
  O      -4.256270      5.248521      5.189003
  C      -3.738661      5.532102      3.979871
  O      -2.595744      5.896907      3.765823
  C      -4.815109      5.372084      2.929339
  N      -5.764380      4.486438      3.197776
  C      -6.796394      4.393324      2.322720
  N      -6.995115      5.134400      1.249439
  C      -6.003305      6.013615      0.928557
  C      -6.133240      6.786938     -0.251766
  C      -5.127123      7.652132     -0.624371
  C      -3.963841      7.790102      0.171535
  C      -3.814051      7.067203      1.336307
  C      -4.827972      6.160306      1.741377
  C      -0.810385     -0.473368      3.478952
  C      -1.623677     -0.159595      2.191858
  O      -2.587364      0.886547      2.220183
  C      -3.559732      0.871312      3.316639
  O      -3.195560     -0.074787      4.247033
  C      -4.957307      0.651210      2.728111
  N      -5.740592     -0.190468      3.388291
  C      -6.991075     -0.392827      2.900059
  N      -7.535986      0.139907      1.824460
  C      -6.748141      1.017082      1.129159
  C      -7.271929      1.623712     -0.038709
  C      -6.507783      2.520207     -0.755139
  C      -5.200107      2.849143     -0.328930
  C      -4.663243      2.275001      0.805046
  C      -5.417936      1.334331      1.555052
  C      -4.122391     -0.613547      6.891100
  C      -5.272257     -0.082721      7.735201
  O      -5.687894      1.229226      7.266159
  C      -6.892081      1.306835      6.668783
  O      -7.630761      0.359760      6.459390
  C      -7.253899      2.738867      6.334471
  N      -6.638231      3.680323      7.035880
  C      -7.016618      4.964199      6.814238
  N      -7.949697      5.394607      5.989773
  C      -8.580920      4.443115      5.242837
  C      -9.573130      4.854367      4.319261
  C     -10.206290      3.921763      3.526069
  C      -9.869016      2.551090      3.623409
  C      -8.918854      2.116998      4.524939
  C      -8.256176      3.049152      5.364522
  H      -2.706788      4.149871      7.940460
  H      -4.016873      3.417931      6.999046
  H      -2.497916      5.930032      6.075287
  H      -3.983501      5.937199      7.084297
  H      -7.544035      3.630183      2.550345
  H      -7.037392      6.657954     -0.847961
  H      -5.223963      8.238105     -1.540092
  H      -3.178978      8.480716     -0.140981
  H      -2.923592      7.169398      1.952728
  H      -1.238933     -1.378191      3.941977
  H       0.204313     -0.736320      3.131828
  H      -2.083774     -1.112202      1.867641
  H      -0.935773      0.166757      1.396697
  H      -7.614124     -1.081202      3.480215
  H      -8.289162      1.361887     -0.335241
  H      -6.916065      2.992360     -1.650371
  H      -4.616136      3.576291     -0.895626
  H      -3.655085      2.525647      1.129790
  H      -4.443103     -0.681593      5.842647
  H      -3.903255     -1.639616      7.249159
  H      -6.124484     -0.772621      7.679697
  H      -4.991153      0.069473      8.787280
  H      -6.487016      5.719692      7.402657
  H      -9.795820      5.919617      4.250448
  H     -10.960863      4.240442      2.805148
  H     -10.358194      1.826862      2.970581
  H      -8.673102      1.061954      4.602997
  N      -3.413563      2.103649      4.039779
  H      -4.117703      2.838183      3.978654
97
Coordinates from ORCA-job orca E -6651.801264603566
  N      -2.129963      3.214985      6.115995
  Mo     -2.250254      1.315942      5.477499
  N      -2.919460      0.206255      6.964327
  C      -2.149678     -0.015453      8.182427
  C      -1.147321      1.105250      8.366677
  N      -0.494502      1.436165      7.080203
  C       0.051916      2.821931      7.087227
  C      -0.759567      3.678019      6.094492
  C       0.500566      0.442799      6.630324
  C       0.654008      0.624577      5.130635
  N      -0.669014      0.582490      4.499900
  H      -0.337401      3.574646      5.081134
  H      -0.671077      4.748409      6.352143
  H       1.120350      2.806371      6.828019
  H      -0.034125      3.227308      8.105344
  H       1.303762     -0.170525      4.733641
  H       1.164112      1.583849      4.916270
  H       0.098327     -0.559930      6.832707
  H       1.456170      0.558966      7.174451
  H      -2.803565     -0.037565      9.073373
  H      -1.653417     -1.006767      8.141793
  H      -1.687673      2.007264      8.681845
  H      -0.398494      0.860817      9.142082
  C      -3.076733      3.976760      6.891543
  C      -3.397558      5.364249      6.346290
  O      -4.252429      5.254682      5.186176
  C      -3.731098      5.535851      3.978421
  O      -2.585511      5.893132      3.765910
  C      -4.806926      5.383390      2.926068
  N      -5.755124      4.494039      3.186228
  C      -6.785910      4.406755      2.309114
  N      -6.984395      5.156766      1.241818
  C      -5.993741      6.040284      0.929720
  C      -6.123410      6.824392     -0.243580
  C      -5.118355      7.694897     -0.606641
  C      -3.956336      7.827709      0.192137
  C      -3.806807      7.094090      1.350180
  C      -4.819578      6.181655      1.745137
  C      -0.795925     -0.462967      3.473611
  C      -1.609648     -0.152904      2.186077
  O      -2.596978      0.871830      2.213834
  C      -3.563421      0.844084      3.317135
  O      -3.183904     -0.096755      4.244910
  C      -4.961507      0.613987      2.733719
  N      -5.734360     -0.236188      3.395034
  C      -6.987984     -0.442426      2.916210
  N      -7.546189      0.096853      1.850830
  C      -6.768800      0.982197      1.153848
  C      -7.307575      1.595475     -0.003604
  C      -6.553259      2.497635     -0.723592
  C      -5.240762      2.824980     -0.311605
  C      -4.689996      2.245296      0.813017
  C      -5.435030      1.300364      1.567240
  C      -4.127259     -0.610921      6.893421
  C      -5.274932     -0.074299      7.736558
  O      -5.686810      1.238248      7.265405
  C      -6.886532      1.314928      6.658203
  O      -7.622349      0.366857      6.443403
  C      -7.248223      2.746269      6.322139
  N      -6.635769      3.688705      7.024949
  C      -7.014566      4.972144      6.801825
  N      -7.946743      5.401223      5.975621
  C      -8.574482      4.448851      5.226849
  C      -9.564870      4.858893      4.300818
  C     -10.193231      3.925853      3.504286
  C      -9.852990      2.555858      3.601002
  C      -8.905318      2.122817      4.505676
  C      -8.247611      3.055344      5.348673
  H      -2.704755      4.133212      7.930148
  H      -4.017543      3.413322      6.983854
  H      -2.494575      5.929539      6.079423
  H      -3.981472      5.930133      7.086111
  H      -7.531733      3.639439      2.528252
  H      -7.026722      6.699724     -0.841973
  H      -5.215038      8.289217     -1.516975
  H      -3.172550      8.522948     -0.112692
  H      -2.917352      7.192254      1.968708
  H      -1.215642     -1.374327      3.931908
  H       0.220863     -0.715301      3.124384
  H      -2.047725     -1.112868      1.853074
  H      -0.924505      0.193435      1.396976
  H      -7.602089     -1.138510      3.496635
  H      -8.327494      1.333156     -0.290236
  H      -6.972865      2.974841     -1.610854
  H      -4.664123      3.555484     -0.881471
  H      -3.677598      2.494041      1.125828
  H      -4.447372     -0.678692      5.844612
  H      -3.911990     -1.637534      7.252041
  H      -6.129174     -0.761845      7.683257
  H      -4.993181      0.080267      8.788117
  H      -6.486637      5.728360      7.390801
  H      -9.789663      5.923734      4.232479
  H     -10.945944      4.243658      2.781037
  H     -10.337663      1.831231      2.945260
  H      -8.657785      1.068189      4.583206
  N      -3.430611      2.072990      4.044997
  H      -4.099573      2.835113      3.948343
97
Coordinates from ORCA-job orca E -6651.801323887777
  N      -2.133532      3.213739      6.095171
  Mo     -2.253438      1.310374      5.475881
  N      -2.920550      0.204000      6.966238
  C      -2.151843     -0.017782      8.184885
  C      -1.151452      1.104468      8.370208
  N      -0.500526      1.438137      7.083459
  C       0.039936      2.826217      7.088291
  C      -0.761724      3.673283      6.080168
  C       0.498339      0.448359      6.634608
  C       0.656892      0.631307      5.135705
  N      -0.663739      0.590438      4.499715
  H      -0.332823      3.557415      5.071290
  H      -0.672286      4.746225      6.326888
  H       1.111974      2.813755      6.843619
  H      -0.061194      3.238214      8.102311
  H       1.308262     -0.163763      4.741299
  H       1.168581      1.590413      4.923994
  H       0.097620     -0.555385      6.835252
  H       1.452438      0.566104      7.181143
  H      -2.806507     -0.041784      9.075176
  H      -1.654248     -1.008349      8.143584
  H      -1.693695      2.004620      8.687602
  H      -0.401540      0.861090      9.144915
  C      -3.077509      3.969690      6.880508
  C      -3.396760      5.361294      6.346090
  O      -4.249613      5.260230      5.183611
  C      -3.723255      5.538819      3.977798
  O      -2.574604      5.887870      3.768106
  C      -4.797451      5.395001      2.922488
  N      -5.745895      4.503109      3.173161
  C      -6.774481      4.422973      2.292759
  N      -6.970608      5.182238      1.231359
  C      -5.979768      6.068921      0.929408
  C      -6.106808      6.864127     -0.236787
  C      -5.101356      7.738734     -0.588853
  C      -3.941452      7.864879      0.214253
  C      -3.794530      7.120200      1.365501
  C      -4.807640      6.203423      1.748806
  C      -0.781920     -0.448795      3.466244
  C      -1.596780     -0.141244      2.179095
  O      -2.608677      0.860108      2.208237
  C      -3.568679      0.817168      3.318368
  O      -3.172254     -0.118482      4.242668
  C      -4.967155      0.575242      2.740623
  N      -5.727990     -0.284151      3.403744
  C      -6.984785     -0.495974      2.935469
  N      -7.557919      0.049058      1.881101
  C      -6.792688      0.943244      1.181714
  C      -7.348287      1.562252      0.035402
  C      -6.605476      2.470432     -0.689222
  C      -5.288122      2.797484     -0.293238
  C      -4.721768      2.213404      0.821503
  C      -5.455342      1.263836      1.581029
  C      -4.131299     -0.609361      6.895624
  C      -5.277297     -0.066696      7.736927
  O      -5.685156      1.246371      7.263154
  C      -6.880852      1.322527      6.647167
  O      -7.614381      0.373798      6.427637
  C      -7.242187      2.753244      6.309494
  N      -6.633674      3.696461      7.014580
  C      -7.013169      4.979478      6.790402
  N      -7.944016      5.407379      5.962075
  C      -8.567400      4.454338      5.210482
  C      -9.555505      4.863314      4.281580
  C     -10.178201      3.930047      3.480819
  C      -9.834543      2.560806      3.576393
  C      -8.889875      2.128688      4.484665
  C      -8.238048      3.061349      5.331955
  H      -2.704411      4.115579      7.920197
  H      -4.019641      3.407872      6.968845
  H      -2.493553      5.929328      6.085770
  H      -3.982633      5.921428      7.088702
  H      -7.519643      3.652448      2.502412
  H      -7.008699      6.744994     -0.838452
  H      -5.196052      8.341591     -1.493758
  H      -3.157586      8.563835     -0.081700
  H      -2.906849      7.213155      1.987371
  H      -1.191906     -1.367308      3.919031
  H       0.236850     -0.689424      3.114202
  H      -2.011350     -1.107942      1.835517
  H      -0.915539      0.227498      1.396772
  H      -7.588551     -1.200356      3.516659
  H      -8.370865      1.298284     -0.239963
  H      -7.037749      2.951929     -1.568023
  H      -4.720206      3.531651     -0.867122
  H      -3.705228      2.461455      1.121119
  H      -4.450306     -0.677985      5.846390
  H      -3.919730     -1.636079      7.255919
  H      -6.133524     -0.751878      7.685480
  H      -4.995459      0.090418      8.788095
  H      -6.487631      5.736247      7.380791
  H      -9.782777      5.927692      4.214163
  H     -10.928691      4.247101      2.754931
  H     -10.313941      1.835947      2.917032
  H      -8.640344      1.074509      4.561353
  N      -3.450845      2.042118      4.051886
  H      -4.082656      2.829853      3.922846
97
Coordinates from ORCA-job orca E -6651.801461654905
  N      -2.142525      3.215138      6.080884
  Mo     -2.258167      1.311513      5.469559
  N      -2.918131      0.196764      6.956336
  C      -2.146511     -0.030707      8.172174
  C      -1.152160      1.095332      8.366269
  N      -0.504912      1.442756      7.081563
  C       0.024162      2.835474      7.090947
  C      -0.772038      3.678212      6.074116
  C       0.499352      0.463171      6.625367
  C       0.658938      0.661486      5.128577
  N      -0.660406      0.617475      4.489112
  H      -0.336570      3.559527      5.068791
  H      -0.686515      4.751800      6.319451
  H       1.098974      2.832108      6.857624
  H      -0.090704      3.247432      8.103446
  H       1.317992     -0.123729      4.727278
  H       1.162974      1.626843      4.927546
  H       0.103588     -0.544605      6.815923
  H       1.452534      0.579993      7.173744
  H      -2.800601     -0.065046      9.062614
  H      -1.644579     -1.018573      8.122303
  H      -1.699078      1.989312      8.692772
  H      -0.400068      0.849956      9.138301
  C      -3.088154      3.955768      6.880016
  C      -3.420610      5.351524      6.363379
  O      -4.263753      5.258369      5.192953
  C      -3.722761      5.531700      3.992324
  O      -2.569313      5.871866      3.794136
  C      -4.787867      5.397555      2.926366
  N      -5.744314      4.511669      3.166859
  C      -6.765496      4.441130      2.277219
  N      -6.946228      5.202406      1.214713
  C      -5.946445      6.081881      0.922527
  C      -6.055385      6.876302     -0.245998
  C      -5.039474      7.741765     -0.589296
  C      -3.887101      7.859865      0.225642
  C      -3.757891      7.116160      1.379543
  C      -4.781539      6.207426      1.753356
  C      -0.763525     -0.413365      3.445530
  C      -1.586972     -0.108394      2.163528
  O      -2.620243      0.870915      2.201546
  C      -3.575732      0.802099      3.315081
  O      -3.160085     -0.130278      4.231344
  C      -4.974452      0.545880      2.742776
  N      -5.726051     -0.315315      3.414595
  C      -6.987163     -0.531122      2.959972
  N      -7.575002      0.016218      1.914532
  C      -6.819474      0.912051      1.206447
  C      -7.391662      1.534608      0.069869
  C      -6.658064      2.441495     -0.665329
  C      -5.333633      2.763058     -0.290362
  C      -4.751880      2.177757      0.815624
  C      -5.476194      1.230696      1.586902
  C      -4.134472     -0.608024      6.889246
  C      -5.273623     -0.056232      7.733725
  O      -5.680154      1.255648      7.255485
  C      -6.883860      1.333628      6.655168
  O      -7.623842      0.386880      6.449375
  C      -7.244884      2.763312      6.315374
  N      -6.642650      3.707691      7.024337
  C      -7.026219      4.989588      6.800691
  N      -7.955644      5.415263      5.969549
  C      -8.570981      4.461107      5.212577
  C      -9.555830      4.867585      4.279041
  C     -10.168329      3.933624      3.471192
  C      -9.818394      2.565768      3.564993
  C      -8.878905      2.135899      4.479610
  C      -8.236724      3.069343      5.333088
  H      -2.712678      4.090626      7.920256
  H      -4.027095      3.388182      6.964389
  H      -2.523512      5.936657      6.120450
  H      -4.021750      5.890526      7.109417
  H      -7.516537      3.674055      2.477399
  H      -6.952269      6.763769     -0.856377
  H      -5.119519      8.342964     -1.496713
  H      -3.095107      8.552715     -0.062884
  H      -2.875940      7.202887      2.010439
  H      -1.155093     -1.343072      3.891550
  H       0.258334     -0.632419      3.088578
  H      -1.983594     -1.079901      1.812499
  H      -0.914112      0.280151      1.383542
  H      -7.581725     -1.239413      3.545919
  H      -8.418683      1.274062     -0.189799
  H      -7.102949      2.925663     -1.536293
  H      -4.772601      3.495470     -0.873182
  H      -3.729499      2.421303      1.097822
  H      -4.456043     -0.676425      5.840666
  H      -3.929928     -1.635644      7.250856
  H      -6.132687     -0.738409      7.692144
  H      -4.983264      0.106395      8.781829
  H      -6.505049      5.747495      7.393741
  H      -9.788414      5.930956      4.213749
  H     -10.915303      4.249147      2.741002
  H     -10.288024      1.840090      2.899494
  H      -8.627298      1.082250      4.556702
  N      -3.480576      2.025082      4.055927
  H      -4.093406      2.822332      3.894702
97
Coordinates from ORCA-job orca E -6651.801580293769
  N      -2.150121      3.215701      6.063121
  Mo     -2.262851      1.310188      5.465146
  N      -2.918454      0.192070      6.951077
  C      -2.146835     -0.038659      8.166421
  C      -1.156556      1.089842      8.366071
  N      -0.511833      1.445851      7.082507
  C       0.008563      2.841732      7.094172
  C      -0.779068      3.677899      6.065158
  C       0.497076      0.473386      6.622619
  C       0.660979      0.681969      5.127828
  N      -0.656099      0.639036      4.482728
  H      -0.336175      3.551559      5.064382
  H      -0.694723      4.752984      6.304433
  H       1.086475      2.844588      6.874787
  H      -0.121439      3.256476      8.103630
  H       1.324421     -0.098134      4.723882
  H       1.162910      1.650164      4.935342
  H       0.104031     -0.536928      6.805616
  H       1.448700      0.589382      7.173988
  H      -2.801509     -0.079519      9.056139
  H      -1.641937     -1.024664      8.111813
  H      -1.706943      1.979691      8.698100
  H      -0.403049      0.844039      9.136626
  C      -3.094208      3.945881      6.874429
  C      -3.429825      5.345486      6.371227
  O      -4.267151      5.260110      5.195924
  C      -3.716496      5.526381      3.998470
  O      -2.558803      5.855448      3.806254
  C      -4.776892      5.401012      2.926560
  N      -5.736505      4.515841      3.156694
  C      -6.753642      4.454572      2.261604
  N      -6.926485      5.222752      1.202674
  C      -5.922562      6.100607      0.920727
  C      -6.021401      6.901257     -0.244481
  C      -5.000432      7.765010     -0.576812
  C      -3.853098      7.875494      0.246406
  C      -3.733876      7.125368      1.397158
  C      -4.762281      6.217769      1.758856
  C      -0.747023     -0.382370      3.428625
  C      -1.574824     -0.078930      2.149523
  O      -2.634047      0.872720      2.193208
  C      -3.581878      0.781080      3.313270
  O      -3.144930     -0.147187      4.222067
  C      -4.980801      0.510838      2.747457
  N      -5.720519     -0.356151      3.425224
  C      -6.985333     -0.577824      2.983794
  N      -7.588862     -0.027873      1.948593
  C      -6.845496      0.873140      1.233971
  C      -7.435200      1.498233      0.107679
  C      -6.713465      2.407702     -0.636076
  C      -5.383727      2.728530     -0.280541
  C      -4.785569      2.142149      0.816126
  C      -5.497918      1.193833      1.596975
  C      -4.139237     -0.606266      6.884571
  C      -5.273983     -0.047685      7.730321
  O      -5.677790      1.264171      7.249154
  C      -6.885103      1.344445      6.655869
  O      -7.629598      0.399697      6.457393
  C      -7.243786      2.773512      6.313237
  N      -6.645805      3.718605      7.024789
  C      -7.029720      5.000091      6.799268
  N      -7.956264      5.424622      5.964287
  C      -8.566170      4.469734      5.203714
  C      -9.546493      4.874898      4.264854
  C     -10.151811      3.940464      3.452080
  C      -9.799701      2.573173      3.546827
  C      -8.866018      2.144464      4.467898
  C      -8.230723      3.078455      5.325688
  H      -2.716793      4.069405      7.915326
  H      -4.033026      3.377627      6.954715
  H      -2.534553      5.938102      6.139857
  H      -4.038527      5.873230      7.119142
  H      -7.506660      3.687001      2.451671
  H      -6.914928      6.795134     -0.860918
  H      -5.072346      8.370564     -1.482003
  H      -3.057398      8.567803     -0.033026
  H      -2.855963      7.205482      2.034544
  H      -1.123994     -1.321815      3.866715
  H       0.277090     -0.583678      3.067594
  H      -1.946375     -1.055915      1.786346
  H      -0.909366      0.335096      1.376299
  H      -7.569519     -1.291444      3.573779
  H      -8.465263      1.236860     -0.137987
  H      -7.171692      2.893722     -1.499031
  H      -4.831640      3.461870     -0.870683
  H      -3.758573      2.384339      1.081891
  H      -4.461502     -0.672986      5.835920
  H      -3.940248     -1.634977      7.245940
  H      -6.135419     -0.727078      7.694280
  H      -4.979345      0.118269      8.776764
  H      -6.511526      5.758604      7.394251
  H      -9.781032      5.937829      4.199276
  H     -10.894533      4.255179      2.717209
  H     -10.262415      1.846963      2.877070
  H      -8.614489      1.090907      4.546708
  N      -3.506999      1.997823      4.063219
  H      -4.082818      2.816065      3.875774
97
Coordinates from ORCA-job orca E -6651.801562208345
  N      -2.129427      3.216815      6.074391
  Mo     -2.256828      1.308632      5.472792
  N      -2.917985      0.188663      6.954028
  C      -2.149033     -0.039056      8.171248
  C      -1.155369      1.087080      8.371321
  N      -0.507383      1.437269      7.087973
  C       0.026722      2.829126      7.099255
  C      -0.757912      3.675771      6.075915
  C       0.493784      0.456103      6.629863
  C       0.656667      0.662422      5.133666
  N      -0.660923      0.622243      4.491706
  H      -0.316623      3.555123      5.073706
  H      -0.670332      4.748813      6.322814
  H       1.103154      2.823818      6.873152
  H      -0.095651      3.241086      8.110667
  H       1.313732     -0.122492      4.727912
  H       1.162539      1.627707      4.937703
  H       0.095854     -0.552234      6.812873
  H       1.445358      0.567063      7.182022
  H      -2.805970     -0.075158      9.059486
  H      -1.645498     -1.026132      8.121578
  H      -1.701679      1.979939      8.701027
  H      -0.404522      0.836520      9.142837
  C      -3.076478      3.956611      6.875448
  C      -3.421547      5.354302      6.366294
  O      -4.264908      5.266820      5.194435
  C      -3.720643      5.550936      3.996927
  O      -2.569075      5.901284      3.803625
  C      -4.776672      5.406028      2.925378
  N      -5.716601      4.501848      3.159102
  C      -6.730743      4.414272      2.263881
  N      -6.920737      5.174287      1.202969
  C      -5.937206      6.073970      0.916817
  C      -6.056560      6.867471     -0.251138
  C      -5.056610      7.752793     -0.588246
  C      -3.910807      7.891404      0.231535
  C      -3.771131      7.149626      1.385299
  C      -4.779024      6.220355      1.753973
  C      -0.761565     -0.402859      3.443096
  C      -1.584473     -0.089429      2.163785
  O      -2.630277      0.875245      2.206985
  C      -3.583313      0.800655      3.321632
  O      -3.166938     -0.131372      4.231266
  C      -4.987172      0.547248      2.756063
  N      -5.743023     -0.300569      3.441210
  C      -7.008939     -0.508218      2.998472
  N      -7.599312      0.034288      1.950863
  C      -6.840275      0.915517      1.229016
  C      -7.414613      1.537190      0.091953
  C      -6.678021      2.429655     -0.656275
  C      -5.347696      2.739304     -0.293044
  C      -4.764334      2.158617      0.813596
  C      -5.490993      1.224283      1.597667
  C      -4.132517     -0.616142      6.884081
  C      -5.275529     -0.063659      7.722323
  O      -5.681286      1.243348      7.232371
  C      -6.896660      1.328512      6.662079
  O      -7.654380      0.390275      6.483301
  C      -7.246051      2.759684      6.313537
  N      -6.644883      3.702227      7.026401
  C      -7.022493      4.984993      6.796575
  N      -7.941036      5.412820      5.954454
  C      -8.554692      4.459534      5.194564
  C      -9.529806      4.866378      4.250760
  C     -10.141354      3.931179      3.443611
  C      -9.799651      2.561844      3.546817
  C      -8.869101      2.132002      4.470160
  C      -8.228663      3.067072      5.323262
  H      -2.698237      4.093854      7.914162
  H      -4.010800      3.381698      6.961815
  H      -2.529675      5.947786      6.124871
  H      -4.026616      5.882020      7.117124
  H      -7.471809      3.637555      2.462724
  H      -6.948136      6.738638     -0.866040
  H      -5.144241      8.353448     -1.495346
  H      -3.131151      8.599619     -0.053380
  H      -2.891834      7.251668      2.018077
  H      -1.149609     -1.336481      3.883215
  H       0.261550     -0.614347      3.084972
  H      -1.965553     -1.060956      1.794085
  H      -0.911343      0.317920      1.393603
  H      -7.604976     -1.206158      3.594673
  H      -8.446712      1.289440     -0.156949
  H      -7.124842      2.912271     -1.526943
  H      -4.783553      3.461373     -0.885714
  H      -3.738826      2.396333      1.088266
  H      -4.449142     -0.690094      5.834432
  H      -3.929367     -1.642697      7.250031
  H      -6.134339     -0.746430      7.681259
  H      -4.987058      0.102904      8.770424
  H      -6.504352      5.742285      7.393467
  H      -9.756826      5.930500      4.178374
  H     -10.881523      4.247155      2.706684
  H     -10.268510      1.834403      2.882547
  H      -8.623459      1.077440      4.552456
  N      -3.487572      2.029578      4.061690
  H      -4.066113      2.840415      3.842370
97
Coordinates from ORCA-job orca E -6651.801793985132
  N      -2.134750      3.219026      6.070765
  Mo     -2.261938      1.311756      5.472787
  N      -2.918439      0.182492      6.948254
  C      -2.154587     -0.045041      8.169341
  C      -1.163139      1.081715      8.373248
  N      -0.514607      1.436472      7.091431
  C       0.017953      2.827792      7.108554
  C      -0.762086      3.675148      6.082309
  C       0.487746      0.458055      6.629095
  C       0.656024      0.676614      5.135627
  N      -0.660355      0.644894      4.488216
  H      -0.314784      3.554388      5.082944
  H      -0.675155      4.747634      6.331858
  H       1.095236      2.823000      6.886482
  H      -0.107581      3.237775      8.120367
  H       1.314477     -0.104132      4.724823
  H       1.162814      1.643404      4.950559
  H       0.087518     -0.551015      6.802648
  H       1.437938      0.562503      7.185080
  H      -2.815523     -0.082291      9.054457
  H      -1.650624     -1.031766      8.120940
  H      -1.711102      1.972953      8.705305
  H      -0.412037      0.831438      9.144658
  C      -3.080820      3.955151      6.874929
  C      -3.417440      5.352901      6.364494
  O      -4.259295      5.263115      5.191927
  C      -3.713910      5.535550      3.993273
  O      -2.560993      5.879622      3.797735
  C      -4.772010      5.388463      2.922521
  N      -5.707865      4.478304      3.152035
  C      -6.723706      4.392575      2.257042
  N      -6.913627      5.154354      1.197035
  C      -5.931305      6.056640      0.913974
  C      -6.047127      6.850061     -0.254463
  C      -5.048571      7.740287     -0.585271
  C      -3.908530      7.884673      0.242456
  C      -3.772950      7.141229      1.395734
  C      -4.777420      6.206361      1.755317
  C      -0.757658     -0.370354      3.428302
  C      -1.574764     -0.043425      2.150146
  O      -2.638080      0.901475      2.201756
  C      -3.588841      0.803970      3.318300
  O      -3.157789     -0.132781      4.218827
  C      -4.989602      0.545164      2.748836
  N      -5.744541     -0.300695      3.438012
  C      -7.010209     -0.511621      2.996269
  N      -7.601486      0.024858      1.946614
  C      -6.843529      0.902512      1.219633
  C      -7.419389      1.513176      0.077883
  C      -6.685711      2.403701     -0.676177
  C      -5.356493      2.720664     -0.314834
  C      -4.770625      2.147714      0.795003
  C      -5.494484      1.216135      1.586004
  C      -4.134322     -0.621195      6.873075
  C      -5.278183     -0.071188      7.712166
  O      -5.680831      1.238653      7.225305
  C      -6.912256      1.338152      6.691816
  O      -7.690162      0.411269      6.542527
  C      -7.250679      2.770054      6.339467
  N      -6.645110      3.711124      7.050290
  C      -7.014720      4.995603      6.814357
  N      -7.925959      5.426120      5.965877
  C      -8.541834      4.473739      5.206548
  C      -9.507017      4.882592      4.253684
  C     -10.120776      3.947258      3.448280
  C      -9.793009      2.575388      3.563638
  C      -8.872503      2.143926      4.496413
  C      -8.228469      3.079609      5.345557
  H      -2.703624      4.088216      7.914630
  H      -4.018557      3.385469      6.957810
  H      -2.522468      5.943016      6.125792
  H      -4.023502      5.883888      7.112090
  H      -7.460500      3.609861      2.449537
  H      -6.934917      6.718063     -0.874170
  H      -5.132827      8.340392     -1.493017
  H      -3.130958      8.597719     -0.036017
  H      -2.898740      7.245047      2.035060
  H      -1.147906     -1.307575      3.858926
  H       0.265776     -0.579941      3.070295
  H      -1.936240     -1.014207      1.759355
  H      -0.902753      0.390246      1.393401
  H      -7.607233     -1.203935      3.598242
  H      -8.450624      1.258601     -0.170352
  H      -7.134197      2.878355     -1.550471
  H      -4.794469      3.440293     -0.912572
  H      -3.744573      2.388190      1.065451
  H      -4.449344     -0.688005      5.822410
  H      -3.933269     -1.649846      7.234147
  H      -6.137574     -0.752695      7.668347
  H      -4.991054      0.091434      8.761349
  H      -6.496556      5.751424      7.412854
  H      -9.724890      5.948044      4.172942
  H     -10.852357      4.264818      2.703507
  H     -10.262804      1.847894      2.900273
  H      -8.638672      1.087230      4.589890
  N      -3.514718      2.015596      4.080599
  H      -4.068588      2.840600      3.859400
97
Coordinates from ORCA-job orca E -6651.801875014229
  N      -2.129620      3.214929      6.068229
  Mo     -2.260067      1.305020      5.477606
  N      -2.919740      0.181242      6.956996
  C      -2.156901     -0.043266      8.178900
  C      -1.165753      1.084193      8.379464
  N      -0.515145      1.435455      7.097536
  C       0.019180      2.825790      7.113686
  C      -0.757273      3.670775      6.083381
  C       0.489949      0.455800      6.641017
  C       0.656509      0.660481      5.145343
  N      -0.661012      0.619320      4.502218
  H      -0.306398      3.548904      5.085503
  H      -0.671699      4.743785      6.331160
  H       1.097098      2.818474      6.895279
  H      -0.109665      3.237878      8.124271
  H       1.314636     -0.124370      4.741941
  H       1.161939      1.625814      4.949269
  H       0.092951     -0.552814      6.823893
  H       1.440191      0.568373      7.195238
  H      -2.817930     -0.077609      9.064098
  H      -1.652850     -1.030218      8.134236
  H      -1.714142      1.976708      8.707748
  H      -0.415391      0.836007      9.152274
  C      -3.078818      3.957823      6.861583
  C      -3.405068      5.355496      6.345280
  O      -4.255331      5.270136      5.178588
  C      -3.720768      5.546082      3.975969
  O      -2.570105      5.892237      3.771339
  C      -4.788057      5.399027      2.913859
  N      -5.724456      4.491278      3.153078
  C      -6.745873      4.401738      2.264596
  N      -6.943054      5.161717      1.204383
  C      -5.962683      6.063800      0.913345
  C      -6.090414      6.859064     -0.252648
  C      -5.095014      7.749633     -0.592734
  C      -3.945657      7.891733      0.222672
  C      -3.798731      7.147341      1.373990
  C      -4.801105      6.213783      1.744503
  C      -0.764830     -0.402888      3.449934
  C      -1.569271     -0.071438      2.165052
  O      -2.622461      0.885323      2.208099
  C      -3.581581      0.802787      3.319207
  O      -3.168498     -0.134400      4.228967
  C      -4.978350      0.550796      2.738435
  N      -5.741231     -0.292218      3.421612
  C      -7.004521     -0.497741      2.970500
  N      -7.586105      0.040068      1.916737
  C      -6.819821      0.914635      1.195390
  C      -7.385991      1.526887      0.050195
  C      -6.643626      2.413841     -0.700162
  C      -5.316041      2.727448     -0.329596
  C      -4.740440      2.154106      0.785794
  C      -5.472744      1.224642      1.571898
  C      -4.131433     -0.629060      6.879269
  C      -5.280779     -0.083421      7.713968
  O      -5.679812      1.229896      7.233096
  C      -6.905920      1.331255      6.686955
  O      -7.680972      0.404017      6.525320
  C      -7.244539      2.765498      6.343008
  N      -6.636995      3.702508      7.057402
  C      -7.006800      4.988540      6.829436
  N      -7.917813      5.424387      5.983600
  C      -8.537839      4.476304      5.222569
  C      -9.507025      4.890869      4.276421
  C     -10.129090      3.959515      3.472776
  C      -9.804057      2.586527      3.581668
  C      -8.877295      2.149777      4.505908
  C      -8.225970      3.080998      5.354428
  H      -2.706220      4.095133      7.902478
  H      -4.018742      3.391477      6.943052
  H      -2.505372      5.934718      6.097753
  H      -3.999291      5.897024      7.094743
  H      -7.482962      3.621450      2.465510
  H      -6.984464      6.727758     -0.863408
  H      -5.189114      8.351998     -1.498005
  H      -3.170037      8.603784     -0.063696
  H      -2.917574      7.251618      2.003546
  H      -1.170173     -1.331872      3.884273
  H       0.257692     -0.628198      3.098841
  H      -1.936681     -1.039287      1.772832
  H      -0.887097      0.353877      1.412453
  H      -7.608297     -1.188332      3.567084
  H      -8.417061      1.275922     -0.204097
  H      -7.084438      2.889160     -1.578023
  H      -4.747589      3.445337     -0.923334
  H      -3.717243      2.395354      1.066511
  H      -4.442712     -0.698543      5.827712
  H      -3.926710     -1.656454      7.242010
  H      -6.139730     -0.764776      7.660609
  H      -5.001176      0.072912      8.766140
  H      -6.488158      5.740870      7.431615
  H      -9.722364      5.957150      4.200038
  H     -10.864931      4.281205      2.734014
  H     -10.281757      1.862469      2.920269
  H      -8.642085      1.092829      4.592017
  N      -3.501443      2.013580      4.079555
  H      -4.045897      2.842716      3.854296
97
Coordinates from ORCA-job orca E -6651.802081162800
  N      -2.120447      3.211162      6.058442
  Mo     -2.261878      1.296864      5.483201
  N      -2.923806      0.175091      6.963563
  C      -2.162273     -0.048357      8.186432
  C      -1.171582      1.079220      8.387611
  N      -0.519404      1.429872      7.106271
  C       0.018286      2.818882      7.123227
  C      -0.746612      3.661622      6.082691
  C       0.486265      0.448935      6.651874
  C       0.652892      0.650531      5.155657
  N      -0.665091      0.604084      4.514661
  H      -0.288016      3.533584      5.089121
  H      -0.659505      4.735435      6.326413
  H       1.098233      2.808607      6.915118
  H      -0.120047      3.234310      8.131056
  H       1.311414     -0.134608      4.753349
  H       1.156124      1.616284      4.956599
  H       0.090373     -0.559791      6.836281
  H       1.435838      0.563633      7.206632
  H      -2.824183     -0.082318      9.070971
  H      -1.657492     -1.035056      8.143208
  H      -1.720021      1.972046      8.715052
  H      -0.422247      0.830225      9.161184
  C      -3.069986      3.959308      6.847271
  C      -3.390489      5.357224      6.327312
  O      -4.247553      5.274095      5.165263
  C      -3.722195      5.554384      3.959888
  O      -2.574672      5.906357      3.747461
  C      -4.794728      5.398886      2.904187
  N      -5.717827      4.478517      3.146409
  C      -6.741985      4.376357      2.262238
  N      -6.954891      5.136170      1.205189
  C      -5.988617      6.052668      0.911802
  C      -6.133513      6.849180     -0.251201
  C      -5.151498      7.753315     -0.594578
  C      -3.998995      7.907373      0.214093
  C      -3.835916      7.162354      1.362867
  C      -4.824527      6.215786      1.736916
  C      -0.772839     -0.416507      3.461585
  C      -1.562649     -0.068326      2.173335
  O      -2.618737      0.884917      2.217360
  C      -3.584086      0.799599      3.324414
  O      -3.179579     -0.141114      4.233898
  C      -4.978078      0.556126      2.732494
  N      -5.752087     -0.279978      3.411969
  C      -7.014513     -0.474758      2.954484
  N      -7.585171      0.064058      1.895171
  C      -6.807195      0.930140      1.176340
  C      -7.361164      1.543499      0.025710
  C      -6.608817      2.425147     -0.720812
  C      -5.283318      2.734165     -0.339225
  C      -4.719425      2.159642      0.781468
  C      -5.460877      1.232776      1.562388
  C      -4.134260     -0.636757      6.885075
  C      -5.284582     -0.092452      7.719430
  O      -5.680766      1.221832      7.239417
  C      -6.910192      1.329798      6.703479
  O      -7.693751      0.407948      6.552177
  C      -7.240364      2.765463      6.355693
  N      -6.629188      3.700464      7.069761
  C      -6.991526      4.988051      6.837486
  N      -7.894667      5.427322      5.985086
  C      -8.518961      4.480909      5.225429
  C      -9.482375      4.898407      4.274732
  C     -10.112152      3.967588      3.476514
  C      -9.799507      2.592483      3.593915
  C      -8.876191      2.153242      4.520491
  C      -8.217897      3.083987      5.364318
  H      -2.697573      4.100735      7.887806
  H      -4.011068      3.395243      6.930617
  H      -2.488300      5.929450      6.072900
  H      -3.976911      5.905056      7.078288
  H      -7.468752      3.587457      2.466459
  H      -7.029026      6.707614     -0.857470
  H      -5.258794      8.357326     -1.497281
  H      -3.233697      8.629212     -0.075533
  H      -2.951675      7.275623      1.986669
  H      -1.192207     -1.341091      3.891141
  H       0.249327     -0.652210      3.116161
  H      -1.921953     -1.031464      1.761740
  H      -0.871670      0.368857      1.435419
  H      -7.627988     -1.158236      3.549363
  H      -8.392334      1.299655     -0.234617
  H      -7.040651      2.900742     -1.602977
  H      -4.706757      3.448891     -0.928989
  H      -3.698658      2.399545      1.071945
  H      -4.444622     -0.706393      5.833325
  H      -3.928955     -1.664166      7.247502
  H      -6.144301     -0.772667      7.663446
  H      -5.006470      0.060771      8.772491
  H      -6.472933      5.738833      7.441703
  H      -9.688287      5.966031      4.191446
  H     -10.844654      4.291396      2.735363
  H     -10.284453      1.868640      2.937573
  H      -8.648546      1.095058      4.611841
  N      -3.508972      2.005535      4.092000
  H      -4.003375      2.856546      3.836120
97
Coordinates from ORCA-job orca E -6651.802468843507
  N      -2.106372      3.207584      6.045662
  Mo     -2.265730      1.288551      5.491109
  N      -2.927940      0.163600      6.969354
  C      -2.164589     -0.064906      8.190322
  C      -1.176407      1.063698      8.397643
  N      -0.523804      1.420780      7.118286
  C       0.016022      2.808718      7.141577
  C      -0.730465      3.650000      6.086786
  C       0.482965      0.441374      6.660662
  C       0.646579      0.646894      5.164590
  N      -0.673193      0.591822      4.528257
  H      -0.258821      3.514954      5.100361
  H      -0.641585      4.724440      6.327007
  H       1.099399      2.796712      6.951779
  H      -0.139485      3.226405      8.145760
  H       1.308577     -0.133073      4.757954
  H       1.141928      1.616575      4.966148
  H       0.089772     -0.568801      6.842488
  H       1.432468      0.556736      7.215181
  H      -2.825528     -0.105437      9.075272
  H      -1.656977     -1.049908      8.141497
  H      -1.726584      1.954193      8.728723
  H      -0.427546      0.811398      9.170669
  C      -3.057385      3.961056      6.829231
  C      -3.370363      5.360231      6.306222
  O      -4.237363      5.282445      5.151001
  C      -3.723526      5.563417      3.941322
  O      -2.578826      5.918085      3.717948
  C      -4.803448      5.398237      2.893891
  N      -5.714417      4.467865      3.142839
  C      -6.741872      4.351778      2.263951
  N      -6.969959      5.107352      1.207375
  C      -6.016166      6.034788      0.907416
  C      -6.176973      6.827620     -0.255880
  C      -5.206656      7.741563     -0.606648
  C      -4.050663      7.908474      0.194316
  C      -3.872656      7.167462      1.343573
  C      -4.849377      6.212225      1.725523
  C      -0.784620     -0.423645      3.470836
  C      -1.558051     -0.049666      2.181484
  O      -2.615365      0.901217      2.233425
  C      -3.591522      0.802192      3.332314
  O      -3.195618     -0.146058      4.236873
  C      -4.980282      0.568566      2.722096
  N      -5.768417     -0.260854      3.394309
  C      -7.028147     -0.444098      2.925992
  N      -7.583958      0.096272      1.859392
  C      -6.791443      0.954156      1.146631
  C      -7.327637      1.566188     -0.013282
  C      -6.563510      2.443784     -0.752239
  C      -5.243514      2.751976     -0.352017
  C      -4.695667      2.176326      0.775947
  C      -5.447602      1.249824      1.547881
  C      -4.140587     -0.644544      6.891118
  C      -5.287920     -0.099568      7.728976
  O      -5.682093      1.214632      7.247711
  C      -6.922126      1.332711      6.740875
  O      -7.722398      0.420798      6.619414
  C      -7.240218      2.768347      6.381774
  N      -6.624907      3.704104      7.091387
  C      -6.979724      4.992189      6.848727
  N      -7.873812      5.431060      5.986679
  C      -8.502164      4.483022      5.232288
  C      -9.458223      4.898767      4.273522
  C     -10.095489      3.964611      3.485195
  C      -9.797024      2.587927      3.619389
  C      -8.878792      2.150720      4.552008
  C      -8.213366      3.085305      5.386039
  H      -2.685904      4.106129      7.869725
  H      -4.000198      3.400290      6.913617
  H      -2.465008      5.923930      6.044218
  H      -3.946671      5.914559      7.060176
  H      -7.458083      3.554816      2.473465
  H      -7.074196      6.674858     -0.856840
  H      -5.325794      8.343241     -1.509421
  H      -3.294077      8.636788     -0.101965
  H      -2.984868      7.289530      1.960851
  H      -1.220412     -1.343966      3.891751
  H       0.236958     -0.670138      3.131279
  H      -1.911410     -1.004170      1.744567
  H      -0.857034      0.402139      1.461805
  H      -7.654037     -1.119747      3.517301
  H      -8.356624      1.327090     -0.285755
  H      -6.982505      2.917667     -1.641510
  H      -4.657046      3.464622     -0.934574
  H      -3.679001      2.415950      1.080314
  H      -4.452662     -0.709674      5.839524
  H      -3.938065     -1.673832      7.249662
  H      -6.149290     -0.777836      7.675350
  H      -5.006605      0.052193      8.781450
  H      -6.462564      5.744092      7.452809
  H      -9.653497      5.967258      4.176825
  H     -10.823067      4.287058      2.738628
  H     -10.288766      1.861350      2.971205
  H      -8.660510      1.091498      4.656212
  N      -3.530530      1.996308      4.117697
  H      -3.937114      2.878717      3.819491
97
Coordinates from ORCA-job orca E -6651.802906052842
  N      -2.091948      3.203795      6.030036
  Mo     -2.269852      1.280058      5.498182
  N      -2.932246      0.153721      6.975842
  C      -2.164298     -0.081324      8.192835
  C      -1.178739      1.048451      8.406281
  N      -0.526840      1.412690      7.128578
  C       0.013629      2.800140      7.157034
  C      -0.714302      3.638200      6.086863
  C       0.481406      0.435475      6.667449
  C       0.639437      0.642778      5.170964
  N      -0.682891      0.576068      4.541288
  H      -0.230237      3.494197      5.107827
  H      -0.623145      4.713688      6.321418
  H       1.100347      2.787328      6.986782
  H      -0.160431      3.221149      8.156585
  H       1.305622     -0.131549      4.760409
  H       1.125042      1.616790      4.970960
  H       0.092246     -0.576284      6.848674
  H       1.431602      0.553223      7.220028
  H      -2.822366     -0.130053      9.079483
  H      -1.653528     -1.064260      8.135996
  H      -1.730758      1.936121      8.742063
  H      -0.429718      0.792590      9.178055
  C      -3.043534      3.961519      6.810517
  C      -3.351004      5.361788      6.285546
  O      -4.229442      5.288668      5.138520
  C      -3.728914      5.571930      3.924311
  O      -2.587431      5.930050      3.689507
  C      -4.816888      5.398704      2.885686
  N      -5.719026      4.462262      3.142859
  C      -6.749144      4.333507      2.268700
  N      -6.989501      5.083206      1.210924
  C      -6.045288      6.017937      0.903292
  C      -6.218913      6.805299     -0.261775
  C      -5.257314      7.725094     -0.621294
  C      -4.097729      7.902521      0.172063
  C      -3.907704      7.167069      1.323081
  C      -4.875713      6.207315      1.714479
  C      -0.797855     -0.436736      3.481861
  C      -1.559045     -0.041714      2.192353
  O      -2.609327      0.915587      2.252347
  C      -3.599134      0.804690      3.340286
  O      -3.214954     -0.150372      4.241705
  C      -4.981019      0.581164      2.708897
  N      -5.783108     -0.245782      3.368189
  C      -7.038485     -0.417888      2.885153
  N      -7.577578      0.127425      1.812310
  C      -6.770379      0.981555      1.111482
  C      -7.286746      1.596463     -0.056039
  C      -6.510500      2.474602     -0.781254
  C      -5.197784      2.782266     -0.357877
  C      -4.667948      2.201233      0.775826
  C      -5.430907      1.270843      1.532585
  C      -4.148574     -0.648560      6.900593
  C      -5.289778     -0.100859      7.744870
  O      -5.682845      1.212891      7.262215
  C      -6.931128      1.338440      6.779323
  O      -7.744374      0.434763      6.685394
  C      -7.239818      2.772793      6.407375
  N      -6.621170      3.711178      7.110647
  C      -6.971689      4.998650      6.857585
  N      -7.860823      5.434265      5.988790
  C      -8.492197      4.482807      5.241160
  C      -9.444671      4.894026      4.276954
  C     -10.087077      3.955204      3.498409
  C      -9.796703      2.578271      3.646831
  C      -8.880611      2.145572      4.583679
  C      -8.210626      3.085348      5.408335
  H      -2.671655      4.109367      7.850566
  H      -3.987719      3.403597      6.896857
  H      -2.443513      5.917949      6.015023
  H      -3.916621      5.921675      7.043428
  H      -7.457053      3.530935      2.484496
  H      -7.118031      6.643214     -0.857403
  H      -5.385924      8.323044     -1.525244
  H      -3.347379      8.634173     -0.131828
  H      -3.016539      7.295980      1.934223
  H      -1.247713     -1.352252      3.897133
  H       0.222860     -0.693211      3.147401
  H      -1.917056     -0.987406      1.739936
  H      -0.848811      0.413394      1.483746
  H      -7.676711     -1.089787      3.467928
  H      -8.312059      1.361078     -0.344635
  H      -6.914958      2.950084     -1.676405
  H      -4.601367      3.496580     -0.928240
  H      -3.656488      2.440242      1.097397
  H      -4.464996     -0.708611      5.849913
  H      -3.949885     -1.680150      7.254562
  H      -6.153321     -0.776807      7.697539
  H      -5.001511      0.050911      8.795468
  H      -6.455732      5.753337      7.459252
  H      -9.633581      5.962538      4.168543
  H     -10.812288      4.274228      2.748085
  H     -10.292903      1.848111      3.006145
  H      -8.667189      1.086274      4.699171
  N      -3.551701      1.988979      4.141286
  H      -3.863528      2.896439      3.807390
97
Coordinates from ORCA-job orca E -6651.803408595728
  N      -2.077713      3.200627      6.012785
  Mo     -2.274712      1.272111      5.505181
  N      -2.935757      0.144711      6.983308
  C      -2.160096     -0.098161      8.193996
  C      -1.177482      1.033152      8.413472
  N      -0.528300      1.406332      7.137002
  C       0.010888      2.793976      7.170565
  C      -0.698692      3.627522      6.084650
  C       0.481807      0.432430      6.670799
  C       0.630736      0.639853      5.173307
  N      -0.695339      0.558864      4.553279
  H      -0.202740      3.473858      5.113154
  H      -0.605229      4.704242      6.312440
  H       1.100839      2.781928      7.021344
  H      -0.183505      3.218504      8.164689
  H       1.301361     -0.128238      4.758294
  H       1.104601      1.618566      4.969542
  H       0.098356     -0.581205      6.853251
  H       1.433741      0.554274      7.219214
  H      -2.813224     -0.156926      9.083675
  H      -1.645654     -1.078501      8.126559
  H      -1.731531      1.917162      8.755710
  H      -0.427136      0.773324      9.182718
  C      -3.029871      3.961624      6.791269
  C      -3.333468      5.362792      6.264992
  O      -4.223817      5.293610      5.126833
  C      -3.736807      5.579741      3.908331
  O      -2.598047      5.939973      3.662758
  C      -4.832571      5.401596      2.877824
  N      -5.731045      4.464467      3.143906
  C      -6.762422      4.325662      2.272741
  N      -7.009428      5.067643      1.211228
  C      -6.070268      6.004952      0.896004
  C      -6.251350      6.785632     -0.272353
  C      -5.294149      7.706673     -0.640452
  C      -4.131652      7.891024      0.146937
  C      -3.934627      7.162046      1.301017
  C      -4.898582      6.202603      1.701950
  C      -0.815283     -0.452672      3.493357
  C      -1.567361     -0.037962      2.204958
  O      -2.603884      0.932465      2.275938
  C      -3.609215      0.809579      3.350482
  O      -3.238675     -0.152603      4.249034
  C      -4.983090      0.595373      2.696420
  N      -5.797434     -0.233439      3.338635
  C      -7.046712     -0.397345      2.838001
  N      -7.568417      0.153902      1.759450
  C      -6.748139      1.009020      1.074941
  C      -7.243694      1.627651     -0.099721
  C      -6.456741      2.510771     -0.806793
  C      -5.153860      2.821329     -0.356407
  C      -4.642863      2.233796      0.782492
  C      -5.415334      1.295211      1.519520
  C      -4.156159     -0.651254      6.913761
  C      -5.289609     -0.099365      7.765546
  O      -5.682352      1.213375      7.280731
  C      -6.937064      1.343835      6.817209
  O      -7.759890      0.446644      6.747745
  C      -7.239289      2.775946      6.432058
  N      -6.619061      3.718340      7.128550
  C      -6.968846      5.004267      6.865987
  N      -7.856797      5.434357      5.993218
  C      -8.489310      4.478147      5.252560
  C      -9.441954      4.882616      4.285709
  C     -10.086628      3.938080      3.515993
  C      -9.797286      2.562088      3.674623
  C      -8.879956      2.135963      4.613292
  C      -8.209046      3.081906      5.430284
  H      -2.657292      4.111697      7.830834
  H      -3.975004      3.405905      6.879823
  H      -2.424621      5.912316      5.985627
  H      -3.888188      5.927561      7.027284
  H      -7.465579      3.520752      2.494959
  H      -7.151986      6.617059     -0.863851
  H      -5.428245      8.300030     -1.546634
  H      -3.383980      8.622324     -0.164398
  H      -3.040783      7.294997      1.907461
  H      -1.278724     -1.362465      3.904925
  H       0.203846     -0.719838      3.162890
  H      -1.938181     -0.973783      1.742296
  H      -0.848704      0.413631      1.502616
  H      -7.696093     -1.069180      3.408935
  H      -8.263373      1.392773     -0.407686
  H      -6.845834      2.988716     -1.707445
  H      -4.548886      3.540890     -0.911014
  H      -3.638444      2.474506      1.124218
  H      -4.478592     -0.707434      5.864629
  H      -3.961149     -1.684735      7.264130
  H      -6.155439     -0.772935      7.726846
  H      -4.992564      0.053791      8.813483
  H      -6.454503      5.762947      7.464031
  H      -9.629370      5.950429      4.168224
  H     -10.812339      4.251990      2.764005
  H     -10.295307      1.827688      3.040240
  H      -8.665841      1.077452      4.736870
  N      -3.575377      1.985137      4.165934
  H      -3.782354      2.911207      3.803040
97
Coordinates from ORCA-job orca E -6651.803942637722
  N      -2.065879      3.199390      5.992863
  Mo     -2.281433      1.265792      5.511253
  N      -2.938659      0.138560      6.992155
  C      -2.150707     -0.112977      8.193212
  C      -1.171600      1.020636      8.417651
  N      -0.528199      1.404410      7.141514
  C       0.006804      2.793336      7.179101
  C      -0.685926      3.620009      6.077151
  C       0.484378      0.435348      6.668472
  C       0.619045      0.640036      5.169105
  N      -0.712262      0.540428      4.563091
  H      -0.179773      3.455465      5.112816
  H      -0.590158      4.698348      6.296005
  H       1.099770      2.784565      7.052033
  H      -0.209761      3.221802      8.166759
  H       1.294525     -0.121055      4.749058
  H       1.078138      1.623919      4.958134
  H       0.109390     -0.580606      6.855116
  H       1.439441      0.564267      7.209482
  H      -2.795693     -0.183871      9.087958
  H      -1.631792     -1.089908      8.112049
  H      -1.727871      1.900022      8.768263
  H      -0.418178      0.756773      9.182607
  C      -3.017700      3.961137      6.772936
  C      -3.320744      5.363466      6.248314
  O      -4.222173      5.297635      5.118715
  C      -3.746906      5.587484      3.896979
  O      -2.610020      5.948857      3.643242
  C      -4.848373      5.407553      2.872060
  N      -5.748667      4.474856      3.146010
  C      -6.778806      4.328906      2.274583
  N      -7.025446      5.062038      1.206882
  C      -6.086320      5.997514      0.885915
  C      -6.267917      6.771053     -0.287085
  C      -5.310176      7.688938     -0.661790
  C      -4.146388      7.876111      0.122955
  C      -3.948980      7.153833      1.281287
  C      -4.914183      6.199298      1.689980
  C      -0.838932     -0.472543      3.505522
  C      -1.586138     -0.041416      2.219285
  O      -2.601237      0.949205      2.303817
  C      -3.623446      0.816025      3.362849
  O      -3.268444     -0.152433      4.259932
  C      -4.988417      0.609712      2.685541
  N      -5.812936     -0.224552      3.307637
  C      -7.054816     -0.382885      2.787799
  N      -7.559290      0.175134      1.704447
  C      -6.727902      1.035061      1.039381
  C      -7.202704      1.658414     -0.141390
  C      -6.406721      2.549785     -0.827358
  C      -5.115369      2.865179     -0.348231
  C      -4.623102      2.270197      0.794959
  C      -5.403534      1.320740      1.509420
  C      -4.163066     -0.651271      6.932646
  C      -5.286122     -0.094630      7.795000
  O      -5.680909      1.216865      7.309685
  C      -6.936762      1.345465      6.849159
  O      -7.760891      0.448817      6.789386
  C      -7.237918      2.774815      6.453295
  N      -6.618962      3.722257      7.144042
  C      -6.971925      5.005833      6.874197
  N      -7.862197      5.428828      6.000273
  C      -8.493112      4.467072      5.265453
  C      -9.449255      4.863520      4.298720
  C     -10.092723      3.912937      3.535475
  C      -9.797300      2.538850      3.699136
  C      -8.875849      2.120460      4.637262
  C      -8.207799      3.072759      5.449418
  H      -2.642751      4.111920      7.811644
  H      -3.962842      3.406188      6.864476
  H      -2.411986      5.909264      5.961446
  H      -3.865990      5.930175      7.016006
  H      -7.481320      3.524990      2.502298
  H      -7.168996      6.599272     -0.876967
  H      -5.444600      8.277410     -1.571114
  H      -3.397377      8.603563     -0.194218
  H      -3.053959      7.287711      1.885848
  H      -1.314914     -1.375383      3.916752
  H       0.177860     -0.751083      3.177882
  H      -1.978956     -0.966640      1.753585
  H      -0.860525      0.398292      1.516671
  H      -7.713853     -1.057654      3.344559
  H      -8.215356      1.421665     -0.470264
  H      -6.780309      3.031029     -1.732817
  H      -4.503339      3.592331     -0.884963
  H      -3.626882      2.513762      1.158124
  H      -4.494677     -0.704941      5.886240
  H      -3.970553     -1.686219      7.279990
  H      -6.153956     -0.766229      7.767953
  H      -4.976824      0.060617      8.838995
  H      -6.460123      5.769245      7.468414
  H      -9.640135      5.930122      4.175957
  H     -10.821514      4.220762      2.783954
  H     -10.294111      1.799982      3.068991
  H      -8.655652      1.063471      4.764887
  N      -3.602358      1.985740      4.190171
  H      -3.696766      2.920961      3.803678
97
Coordinates from ORCA-job orca E -6651.804490441671
  N      -2.050499      3.191229      5.960085
  Mo     -2.287783      1.249942      5.515732
  N      -2.945081      0.143237      7.012895
  C      -2.141908     -0.111723      8.203390
  C      -1.158672      1.019962      8.420098
  N      -0.522774      1.398164      7.139002
  C       0.013362      2.786547      7.165371
  C      -0.667245      3.601210      6.047066
  C       0.486519      0.424088      6.668174
  C       0.604914      0.606702      5.164741
  N      -0.733762      0.493922      4.576604
  H      -0.156564      3.419558      5.088272
  H      -0.564934      4.681905      6.250776
  H       1.108123      2.776153      7.053173
  H      -0.216333      3.228112      8.144173
  H       1.277387     -0.158756      4.747764
  H       1.058291      1.588318      4.933654
  H       0.115336     -0.589854      6.872307
  H       1.446737      0.561422      7.197604
  H      -2.775845     -0.184340      9.105870
  H      -1.624645     -1.088754      8.113995
  H      -1.710876      1.901312      8.772241
  H      -0.401666      0.754832      9.181095
  C      -2.991254      3.957348      6.751669
  C      -3.289586      5.363828      6.233967
  O      -4.209455      5.310317      5.118647
  C      -3.753598      5.607919      3.891763
  O      -2.620576      5.972295      3.623968
  C      -4.871949      5.446169      2.881750
  N      -5.765965      4.507223      3.152262
  C      -6.806121      4.372417      2.291568
  N      -7.071359      5.122475      1.240522
  C      -6.142525      6.069601      0.925566
  C      -6.348391      6.868526     -0.226106
  C      -5.403291      7.801347     -0.594607
  C      -4.227458      7.976329      0.174290
  C      -4.005336      7.227794      1.311356
  C      -4.958823      6.259883      1.715428
  C      -0.875684     -0.532103      3.534421
  C      -1.616541     -0.095557      2.245773
  O      -2.606408      0.919166      2.334737
  C      -3.642965      0.794546      3.382989
  O      -3.303970     -0.170488      4.288499
  C      -4.999378      0.590673      2.686849
  N      -5.836074     -0.242282      3.294259
  C      -7.064747     -0.408056      2.745779
  N      -7.542229      0.138242      1.643710
  C      -6.696556      0.996498      0.993228
  C      -7.138796      1.605090     -0.208174
  C      -6.326783      2.491714     -0.880839
  C      -5.051140      2.817478     -0.368420
  C      -4.589664      2.235758      0.793873
  C      -5.386765      1.291460      1.496486
  C      -4.176729     -0.635921      6.976633
  C      -5.283061     -0.054276      7.843735
  O      -5.674516      1.249996      7.338350
  C      -6.928996      1.372272      6.872560
  O      -7.754625      0.476144      6.828303
  C      -7.225631      2.794055      6.448565
  N      -6.609966      3.753804      7.125103
  C      -6.960543      5.032178      6.829904
  N      -7.848733      5.439038      5.946001
  C      -8.476306      4.464049      5.225755
  C      -9.429102      4.842665      4.248532
  C     -10.066174      3.878584      3.496943
  C      -9.766569      2.508128      3.682160
  C      -8.848975      2.106898      4.631399
  C      -8.189219      3.073498      5.433575
  H      -2.605739      4.102534      7.787267
  H      -3.939230      3.408735      6.851774
  H      -2.379400      5.900734      5.935023
  H      -3.817277      5.934507      7.011114
  H      -7.499783      3.559257      2.512799
  H      -7.258167      6.704683     -0.804811
  H      -5.556557      8.410580     -1.487127
  H      -3.487219      8.714295     -0.139168
  H      -3.099135      7.349732      1.901762
  H      -1.372172     -1.417868      3.957091
  H       0.135727     -0.835766      3.213069
  H      -2.032978     -1.013222      1.785660
  H      -0.883679      0.324447      1.538964
  H      -7.735054     -1.082675      3.290724
  H      -8.139693      1.361315     -0.564304
  H      -6.675774      2.961155     -1.802148
  H      -4.425557      3.539877     -0.895858
  H      -3.603480      2.484053      1.180206
  H      -4.520768     -0.700354      5.934885
  H      -3.990622     -1.667866      7.335752
  H      -6.156648     -0.718925      7.842386
  H      -4.956296      0.118999      8.879478
  H      -6.449574      5.806416      7.410871
  H      -9.621403      5.906765      4.107615
  H     -10.792029      4.172745      2.737152
  H     -10.256947      1.758562      3.059602
  H      -8.623955      1.052864      4.775142
  N      -3.620455      1.969107      4.198733
  H      -3.615424      2.897295      3.781301
97
Coordinates from ORCA-job orca E -6651.804512476635
  N      -2.056920      3.190760      5.932344
  Mo     -2.290846      1.242792      5.503368
  N      -2.954550      0.152537      7.010110
  C      -2.138902     -0.111989      8.190288
  C      -1.154867      1.018788      8.411707
  N      -0.521719      1.399324      7.130901
  C       0.003230      2.791767      7.152372
  C      -0.673021      3.599369      6.026776
  C       0.490052      0.425367      6.666304
  C       0.601128      0.582635      5.159458
  N      -0.742408      0.464425      4.579656
  H      -0.157144      3.413458      5.071666
  H      -0.571599      4.681296      6.224716
  H       1.099743      2.789890      7.055327
  H      -0.242259      3.239439      8.124848
  H       1.270945     -0.190202      4.751842
  H       1.055685      1.558849      4.910345
  H       0.123323     -0.586630      6.887382
  H       1.452939      0.572855      7.187921
  H      -2.764963     -0.195552      9.097302
  H      -1.620725     -1.086915      8.086693
  H      -1.707872      1.898254      8.767183
  H      -0.397783      0.751337      9.171706
  C      -2.999420      3.944551      6.736857
  C      -3.314299      5.351162      6.229404
  O      -4.229210      5.290741      5.110517
  C      -3.769695      5.604939      3.888783
  O      -2.641219      5.995375      3.636124
  C      -4.867206      5.418526      2.861335
  N      -5.730459      4.446623      3.110281
  C      -6.742802      4.273712      2.226105
  N      -7.016275      5.014960      1.170726
  C      -6.125804      6.006216      0.883771
  C      -6.350548      6.810983     -0.260392
  C      -5.447996      7.794724     -0.598773
  C      -4.294625      8.013934      0.191379
  C      -4.051887      7.257696      1.319219
  C      -4.965479      6.239906      1.697552
  C      -0.890225     -0.570109      3.547950
  C      -1.631437     -0.131291      2.255599
  O      -2.589827      0.912361      2.355399
  C      -3.647347      0.782136      3.384306
  O      -3.316795     -0.178628      4.293989
  C      -4.987167      0.563194      2.661847
  N      -5.812114     -0.310863      3.223568
  C      -7.013294     -0.513331      2.626501
  N      -7.467358      0.035578      1.515457
  C      -6.632282      0.941215      0.915247
  C      -7.051193      1.561173     -0.289050
  C      -6.245543      2.489140     -0.911182
  C      -4.998799      2.842268     -0.348079
  C      -4.560687      2.250914      0.817784
  C      -5.354394      1.271517      1.472951
  C      -4.193246     -0.615521      6.990837
  C      -5.280941     -0.009088      7.863512
  O      -5.663322      1.295381      7.352395
  C      -6.910524      1.412368      6.863193
  O      -7.728386      0.510236      6.802324
  C      -7.224080      2.840988      6.480899
  N      -6.617009      3.787182      7.183376
  C      -6.989292      5.068953      6.937784
  N      -7.907840      5.490114      6.091919
  C      -8.527290      4.530538      5.344213
  C      -9.509092      4.926751      4.403054
  C     -10.127457      3.982153      3.612140
  C      -9.779528      2.614785      3.721016
  C      -8.838959      2.195387      4.639006
  C      -8.201109      3.139921      5.484183
  H      -2.616982      4.077333      7.774561
  H      -3.944391      3.388700      6.829533
  H      -2.409199      5.898486      5.933686
  H      -3.850101      5.913000      7.008055
  H      -7.401657      3.426427      2.426172
  H      -7.242607      6.613071     -0.855956
  H      -5.616870      8.409737     -1.484492
  H      -3.585993      8.791171     -0.099349
  H      -3.159315      7.411565      1.922453
  H      -1.405923     -1.440801      3.977931
  H       0.117177     -0.896290      3.237356
  H      -2.076315     -1.039741      1.805099
  H      -0.896492      0.268646      1.540660
  H      -7.673768     -1.229373      3.130000
  H      -8.026431      1.289290     -0.690593
  H      -6.576298      2.968201     -1.834190
  H      -4.377967      3.594318     -0.838101
  H      -3.593292      2.515251      1.238924
  H      -4.549688     -0.684851      5.953638
  H      -4.013882     -1.645883      7.356716
  H      -6.162894     -0.662459      7.882554
  H      -4.935946      0.174085      8.891545
  H      -6.472361      5.831403      7.529235
  H      -9.734513      5.990267      4.317700
  H     -10.873019      4.290683      2.877558
  H     -10.251528      1.883418      3.063476
  H      -8.577595      1.143415      4.725138
  N      -3.618926      1.966754      4.167979
  H      -3.540969      2.864736      3.689234
97
Coordinates from ORCA-job orca E -6651.804001198835
  N      -2.044485      3.205809      5.953961
  Mo     -2.307071      1.257378      5.533540
  N      -2.931826      0.173952      7.061508
  C      -2.077067     -0.105230      8.210131
  C      -1.077291      1.015501      8.407106
  N      -0.482710      1.396060      7.108185
  C       0.046100      2.786707      7.116401
  C      -0.654429      3.600214      6.011434
  C       0.507087      0.417543      6.608813
  C       0.566344      0.562732      5.096844
  N      -0.798781      0.456229      4.564342
  H      -0.168405      3.409204      5.041784
  H      -0.536404      4.681404      6.205072
  H       1.140270      2.781981      6.994738
  H      -0.175132      3.235323      8.094637
  H       1.213928     -0.220135      4.672924
  H       1.023027      1.531559      4.824098
  H       0.142904     -0.590911      6.849199
  H       1.489661      0.561786      7.093215
  H      -2.671994     -0.195549      9.137192
  H      -1.568563     -1.081723      8.078575
  H      -1.612724      1.897135      8.783607
  H      -0.299541      0.738987      9.142466
  C      -2.965142      3.960324      6.784596
  C      -3.284832      5.371234      6.292428
  O      -4.207616      5.323089      5.178537
  C      -3.744326      5.637982      3.957472
  O      -2.605266      5.999454      3.706951
  C      -4.837291      5.475556      2.922511
  N      -5.720963      4.520113      3.163761
  C      -6.716342      4.352721      2.260666
  N      -6.957695      5.087167      1.192265
  C      -6.052657      6.069314      0.918328
  C      -6.250363      6.871926     -0.232614
  C      -5.337137      7.850076     -0.557189
  C      -4.197716      8.065962      0.253422
  C      -3.978255      7.310043      1.386256
  C      -4.904755      6.296288      1.752626
  C      -0.988915     -0.587855      3.548581
  C      -1.770226     -0.154886      2.274912
  O      -2.684462      0.923423      2.404127
  C      -3.728940      0.812447      3.453188
  O      -3.393159     -0.146363      4.361416
  C      -5.085373      0.606436      2.759337
  N      -5.901523     -0.267159      3.331509
  C      -7.125139     -0.443153      2.771113
  N      -7.610981      0.140138      1.692364
  C      -6.787450      1.052273      1.086637
  C      -7.250328      1.722076     -0.073650
  C      -6.458749      2.663135     -0.694394
  C      -5.181355      2.975709     -0.176635
  C      -4.702233      2.336927      0.947301
  C      -5.484017      1.347983      1.601997
  C      -4.172056     -0.592016      7.078607
  C      -5.247102      0.049251      7.940321
  O      -5.636810      1.325862      7.368280
  C      -6.874416      1.396813      6.844420
  O      -7.669927      0.474241      6.795743
  C      -7.187040      2.783894      6.335692
  N      -6.615257      3.793122      6.976672
  C      -6.990169      5.044846      6.611321
  N      -7.890063      5.381042      5.708705
  C      -8.469978      4.353993      5.021022
  C      -9.426111      4.656103      4.020263
  C      -9.994364      3.641323      3.280236
  C      -9.622122      2.294001      3.503302
  C      -8.711434      1.965662      4.485837
  C      -8.126679      2.985096      5.280812
  H      -2.567840      4.076789      7.817789
  H      -3.912913      3.409435      6.882944
  H      -2.381377      5.917443      5.989702
  H      -3.810975      5.929599      7.080406
  H      -7.389079      3.514343      2.453614
  H      -7.133395      6.678496     -0.843027
  H      -5.486990      8.463894     -1.447142
  H      -3.481258      8.840702     -0.024632
  H      -3.096259      7.464336      2.004348
  H      -1.507662     -1.443343      4.004530
  H       0.003208     -0.936918      3.215543
  H      -2.262595     -1.055279      1.860748
  H      -1.056161      0.212843      1.523116
  H      -7.776300     -1.161425      3.280765
  H      -8.245177      1.475137     -0.444029
  H      -6.822347      3.182403     -1.582677
  H      -4.572131      3.738308     -0.664691
  H      -3.712194      2.570914      1.331544
  H      -4.542288     -0.689720      6.048710
  H      -3.989997     -1.612139      7.470129
  H      -6.127455     -0.603856      8.001104
  H      -4.888358      0.283357      8.953183
  H      -6.493040      5.860768      7.145567
  H      -9.669566      5.704923      3.847253
  H     -10.717768      3.876678      2.497982
  H     -10.051561      1.505841      2.883159
  H      -8.431680      0.929117      4.660079
  N      -3.684167      2.015855      4.256272
  H      -3.578582      2.901818      3.760650
97
Coordinates from ORCA-job orca E -6651.802440215948
  N      -2.065269      3.192797      5.916763
  Mo     -2.299602      1.237625      5.506416
  N      -2.944264      0.157558      7.028514
  C      -2.108490     -0.116669      8.191997
  C      -1.129133      1.016947      8.408688
  N      -0.512941      1.407103      7.122319
  C      -0.003976      2.804537      7.139368
  C      -0.681428      3.600649      6.008234
  C       0.505864      0.447652      6.646874
  C       0.592982      0.586032      5.136514
  N      -0.757793      0.446016      4.579474
  H      -0.168061      3.406944      5.053079
  H      -0.579810      4.684573      6.196519
  H       1.092954      2.813980      7.047605
  H      -0.257575      3.254211      8.109195
  H       1.262823     -0.188138      4.732143
  H       1.035700      1.561658      4.863463
  H       0.158989     -0.567268      6.885551
  H       1.475335      0.615646      7.149614
  H      -2.720276     -0.216290      9.107114
  H      -1.586031     -1.086893      8.067557
  H      -1.684743      1.891028      8.773537
  H      -0.363051      0.751459      9.160122
  C      -3.009608      3.939393      6.726175
  C      -3.330409      5.346351      6.223969
  O      -4.253084      5.295979      5.108925
  C      -3.794102      5.595465      3.882466
  O      -2.649483      5.922838      3.612134
  C      -4.907734      5.467252      2.866608
  N      -5.814719      4.535278      3.117561
  C      -6.834408      4.406093      2.233610
  N      -7.073694      5.159859      1.178453
  C      -6.144110      6.117282      0.895707
  C      -6.338616      6.936683     -0.243955
  C      -5.403133      7.892227     -0.575005
  C      -4.244991      8.069252      0.219089
  C      -4.028558      7.296856      1.340995
  C      -4.974565      6.302771      1.709663
  C      -0.903845     -0.627404      3.584981
  C      -1.638227     -0.237555      2.276227
  O      -2.562456      0.834210      2.348637
  C      -3.644305      0.752355      3.367471
  O      -3.346092     -0.184191      4.315130
  C      -4.971842      0.523490      2.626334
  N      -5.815529     -0.317953      3.206714
  C      -7.025757     -0.497500      2.619553
  N      -7.479170      0.057855      1.513369
  C      -6.628430      0.934673      0.896299
  C      -7.058532      1.570828     -0.294776
  C      -6.237369      2.471890     -0.936623
  C      -4.962696      2.777972     -0.408218
  C      -4.518129      2.176972      0.750628
  C      -5.330291      1.227077      1.428658
  C      -4.187452     -0.605380      7.033372
  C      -5.258710      0.020170      7.913655
  O      -5.642761      1.319073      7.388072
  C      -6.884591      1.422165      6.879519
  O      -7.683569      0.506131      6.784002
  C      -7.208940      2.841718      6.476761
  N      -6.624255      3.804444      7.175053
  C      -7.018943      5.077004      6.915568
  N      -7.949128      5.472360      6.069676
  C      -8.545900      4.494552      5.327266
  C      -9.541429      4.860496      4.388210
  C     -10.132725      3.896978      3.599425
  C      -9.746205      2.539800      3.710809
  C      -8.795596      2.149150      4.630888
  C      -8.184545      3.113706      5.472223
  H      -2.630786      4.064635      7.765268
  H      -3.953614      3.379705      6.809788
  H      -2.427314      5.893537      5.922170
  H      -3.860007      5.906548      7.007537
  H      -7.533703      3.591761      2.436445
  H      -7.237366      6.774541     -0.840236
  H      -5.551309      8.519909     -1.455495
  H      -3.513816      8.829359     -0.061196
  H      -3.134230      7.426247      1.947691
  H      -1.429055     -1.476983      4.044975
  H       0.101858     -0.974093      3.292767
  H      -2.106015     -1.153942      1.868452
  H      -0.900183      0.118824      1.540856
  H      -7.701575     -1.182913      3.139517
  H      -8.052892      1.329618     -0.673819
  H      -6.575150      2.963593     -1.850527
  H      -4.329585      3.508876     -0.914188
  H      -3.532446      2.411362      1.144527
  H      -4.559017     -0.683851      6.002654
  H      -4.006749     -1.632592      7.406271
  H      -6.143577     -0.627871      7.959167
  H      -4.894569      0.220322      8.931846
  H      -6.512429      5.854614      7.495447
  H      -9.798025      5.916871      4.301684
  H     -10.888154      4.182047      2.865512
  H     -10.196712      1.794413      3.053951
  H      -8.506457      1.104327      4.720785
  N      -3.686121      1.980977      4.232780
  H      -3.584316      2.892224      3.791190
97
Coordinates from ORCA-job orca E -6651.803822216825
  N      -2.071851      3.174909      5.892535
  Mo     -2.296437      1.216059      5.504489
  N      -2.950817      0.146876      7.029850
  C      -2.120867     -0.117298      8.200154
  C      -1.148804      1.023628      8.413749
  N      -0.523657      1.408398      7.128984
  C      -0.020045      2.808282      7.140681
  C      -0.690374      3.589242      5.993396
  C       0.506010      0.451370      6.668828
  C       0.600404      0.584634      5.159778
  N      -0.744824      0.425142      4.598706
  H      -0.166310      3.387038      5.045627
  H      -0.595212      4.675541      6.170668
  H       1.077638      2.822244      7.058882
  H      -0.285302      3.263646      8.104157
  H       1.280565     -0.182880      4.760333
  H       1.031050      1.565592      4.885862
  H       0.168631     -0.566108      6.910735
  H       1.469848      0.632680      7.177701
  H      -2.737086     -0.212647      9.112823
  H      -1.593209     -1.086177      8.085762
  H      -1.710638      1.897985      8.768187
  H      -0.386540      0.766618      9.172117
  C      -3.021215      3.926571      6.688764
  C      -3.331994      5.330084      6.172509
  O      -4.255143      5.272713      5.058943
  C      -3.802328      5.558761      3.828763
  O      -2.663908      5.896670      3.547721
  C      -4.931595      5.442669      2.828062
  N      -5.839640      4.510252      3.074531
  C      -6.875726      4.406236      2.203805
  N      -7.125772      5.184185      1.169080
  C      -6.190611      6.137283      0.890379
  C      -6.390299      6.980824     -0.230505
  C      -5.445692      7.930798     -0.554741
  C      -4.274537      8.076451      0.227907
  C      -4.055844      7.279642      1.331958
  C      -5.009165      6.294407      1.690258
  C      -0.888078     -0.632326      3.588055
  C      -1.624975     -0.208190      2.292600
  O      -2.556533      0.858118      2.386954
  C      -3.634208      0.737182      3.398430
  O      -3.327803     -0.215976      4.324267
  C      -4.958691      0.512200      2.652961
  N      -5.795943     -0.348589      3.216877
  C      -7.000256     -0.533707      2.621021
  N      -7.455422      0.029209      1.518927
  C      -6.610892      0.921370      0.915453
  C      -7.035537      1.554106     -0.279651
  C      -6.219562      2.466064     -0.912634
  C      -4.956637      2.789955     -0.367971
  C      -4.515515      2.190266      0.793280
  C      -5.319724      1.225229      1.459863
  C      -4.193633     -0.616257      7.031910
  C      -5.266500      0.005849      7.914860
  O      -5.653934      1.306704      7.397197
  C      -6.889355      1.414842      6.876871
  O      -7.691508      0.502573      6.772411
  C      -7.204809      2.842439      6.489558
  N      -6.616847      3.793097      7.202314
  C      -6.998412      5.071709      6.951385
  N      -7.912121      5.484785      6.096459
  C      -8.512375      4.520140      5.340187
  C      -9.490376      4.905856      4.390742
  C     -10.088250      3.955029      3.591815
  C      -9.724193      2.591778      3.701195
  C      -8.787044      2.182711      4.627514
  C      -8.169926      3.133791      5.479725
  H      -2.643529      4.066308      7.727405
  H      -3.965156      3.368911      6.778567
  H      -2.425609      5.872103      5.870838
  H      -3.862103      5.897863      6.949509
  H      -7.580131      3.595880      2.402704
  H      -7.298088      6.840906     -0.818488
  H      -5.596374      8.577618     -1.420838
  H      -3.535706      8.830907     -0.047408
  H      -3.152402      7.380821      1.931446
  H      -1.408500     -1.494023      4.030894
  H       0.118694     -0.965549      3.284369
  H      -2.094742     -1.115692      1.866836
  H      -0.887372      0.160935      1.561998
  H      -7.671131     -1.234965      3.128714
  H      -8.023090      1.302184     -0.668191
  H      -6.554121      2.954012     -1.829754
  H      -4.326944      3.528900     -0.866832
  H      -3.538038      2.438300      1.200509
  H      -4.561701     -0.694886      5.999802
  H      -4.014798     -1.643499      7.405955
  H      -6.150213     -0.643549      7.960058
  H      -4.900324      0.201692      8.932993
  H      -6.497933      5.838534      7.550580
  H      -9.729922      5.966375      4.306308
  H     -10.832110      4.255174      2.852063
  H     -10.179647      1.855825      3.037275
  H      -8.513523      1.133850      4.714425
  N      -3.650597      1.893359      4.163650
  H      -3.514277      2.781321      3.682359
97
Coordinates from ORCA-job orca E -6651.806078725878
  N      -2.052745      3.188834      5.913087
  Mo     -2.296592      1.232119      5.514795
  N      -2.939360      0.169555      7.048659
  C      -2.092806     -0.106585      8.204335
  C      -1.103805      1.022096      8.407754
  N      -0.494848      1.402613      7.114632
  C       0.017450      2.799150      7.120982
  C      -0.665926      3.590109      5.990568
  C       0.517271      0.436117      6.636615
  C       0.588694      0.564125      5.124485
  N      -0.768536      0.424854      4.582905
  H      -0.162005      3.387445      5.032275
  H      -0.556971      4.674845      6.170013
  H       1.114117      2.806891      7.023649
  H      -0.230811      3.254385      8.089400
  H       1.252668     -0.213280      4.716653
  H       1.029838      1.537721      4.842424
  H       0.172870     -0.576980      6.887079
  H       1.492259      0.607738      7.127373
  H      -2.695372     -0.201571      9.125940
  H      -1.576705     -1.079677      8.076106
  H      -1.650804      1.901530      8.772738
  H      -0.333430      0.755112      9.154299
  C      -2.985590      3.939743      6.731402
  C      -3.296718      5.349629      6.233388
  O      -4.224326      5.304804      5.123197
  C      -3.764739      5.597582      3.896548
  O      -2.619846      5.923633      3.626491
  C      -4.878300      5.470709      2.880237
  N      -5.779217      4.530518      3.119917
  C      -6.796026      4.404558      2.231946
  N      -7.035367      5.164935      1.181203
  C      -6.111579      6.131159      0.911422
  C      -6.305710      6.960328     -0.221255
  C      -5.374779      7.925335     -0.537478
  C      -4.222188      8.101895      0.265105
  C      -4.007271      7.319051      1.379983
  C      -4.947792      6.316116      1.732345
  C      -0.938589     -0.629563      3.573980
  C      -1.697065     -0.199382      2.287444
  O      -2.607250      0.883404      2.404050
  C      -3.679484      0.754895      3.421356
  O      -3.356857     -0.190906      4.348099
  C      -5.010836      0.525470      2.688137
  N      -5.835849     -0.349362      3.246466
  C      -7.044937     -0.534872      2.658291
  N      -7.512664      0.044486      1.570024
  C      -6.679262      0.953565      0.974591
  C      -7.119781      1.609470     -0.202089
  C      -6.312432      2.536331     -0.824488
  C      -5.041887      2.848978     -0.290282
  C      -4.586142      2.226740      0.853079
  C      -5.384310      1.252137      1.510329
  C      -4.187278     -0.585348      7.066411
  C      -5.253542      0.062808      7.936443
  O      -5.641587      1.346616      7.378891
  C      -6.871220      1.419675      6.837064
  O      -7.661172      0.493914      6.765464
  C      -7.205321      2.826277      6.396518
  N      -6.622224      3.810814      7.065661
  C      -7.018467      5.074439      6.768844
  N      -7.950308      5.443043      5.912760
  C      -8.544995      4.443137      5.198758
  C      -9.541108      4.780970      4.249661
  C     -10.131531      3.794839      3.488834
  C      -9.740211      2.442486      3.635793
  C      -8.786763      2.079595      4.564407
  C      -8.180096      3.067464      5.382072
  H      -2.599524      4.059566      7.768722
  H      -3.933203      3.387658      6.820505
  H      -2.390488      5.890165      5.928380
  H      -3.819515      5.913516      7.018758
  H      -7.489811      3.583568      2.424814
  H      -7.200053      6.797968     -0.824098
  H      -5.522051      8.560414     -1.412803
  H      -3.494284      8.869340     -0.003190
  H      -3.117332      7.446251      1.993188
  H      -1.465320     -1.482854      4.025283
  H       0.059276     -0.978782      3.259566
  H      -2.190752     -1.099164      1.873895
  H      -0.971883      0.159186      1.540832
  H      -7.702732     -1.256031      3.155562
  H      -8.110123      1.362298     -0.584948
  H      -6.658586      3.044201     -1.726257
  H      -4.419128      3.598470     -0.781708
  H      -3.602083      2.464612      1.250977
  H      -4.560306     -0.679308      6.037375
  H      -4.012514     -1.607060      7.456580
  H      -6.138181     -0.583827      8.002738
  H      -4.883340      0.290115      8.946524
  H      -6.514159      5.869761      7.326617
  H      -9.799813      5.834032      4.134106
  H     -10.888594      4.057823      2.748296
  H     -10.187659      1.678491      2.998491
  H      -8.493113      1.039146      4.680180
  N      -3.662926      1.972810      4.208569
  H      -3.513380      2.850264      3.707028
97
Coordinates from ORCA-job orca E -6651.806445174863
  N      -2.096901      3.195646      5.916775
  Mo     -2.320967      1.235211      5.518088
  N      -2.930462      0.160087      7.056188
  C      -2.065659     -0.113798      8.198602
  C      -1.090668      1.027051      8.398274
  N      -0.502515      1.424099      7.100531
  C      -0.012864      2.828620      7.108799
  C      -0.714259      3.612208      5.985355
  C       0.519016      0.476448      6.606198
  C       0.569477      0.604745      5.093082
  N      -0.792250      0.446327      4.569189
  H      -0.215991      3.415619      5.022876
  H      -0.615842      4.698204      6.163867
  H       1.082988      2.854148      7.005128
  H      -0.262291      3.276667      8.080403
  H       1.238860     -0.164363      4.678181
  H       0.994077      1.583656      4.804084
  H       0.195111     -0.542240      6.861178
  H       1.497798      0.664223      7.083255
  H      -2.655780     -0.225400      9.126383
  H      -1.537314     -1.078168      8.055296
  H      -1.646366      1.896215      8.774566
  H      -0.308137      0.767240      9.134574
  C      -3.039878      3.937117      6.732292
  C      -3.357402      5.348099      6.240247
  O      -4.269275      5.308749      5.115976
  C      -3.784018      5.590109      3.895964
  O      -2.627977      5.891053      3.644092
  C      -4.881773      5.488569      2.860312
  N      -5.807526      4.569034      3.085466
  C      -6.806017      4.457818      2.175316
  N      -7.004252      5.214725      1.113550
  C      -6.056669      6.162390      0.860022
  C      -6.208917      6.986722     -0.282643
  C      -5.254029      7.932792     -0.583776
  C      -4.117943      8.095811      0.244582
  C      -3.942546      7.317293      1.369375
  C      -4.908753      6.331644      1.706942
  C      -0.957075     -0.618018      3.569657
  C      -1.734028     -0.209777      2.287086
  O      -2.637521      0.877033      2.407184
  C      -3.708067      0.757481      3.431029
  O      -3.381775     -0.187476      4.358307
  C      -5.041418      0.520388      2.705395
  N      -5.853813     -0.362708      3.268149
  C      -7.069650     -0.551265      2.694530
  N      -7.556612      0.036460      1.619983
  C      -6.736215      0.953405      1.019366
  C      -7.201105      1.620078     -0.141471
  C      -6.407725      2.555362     -0.769338
  C      -5.127028      2.864132     -0.257289
  C      -4.648830      2.233172      0.872185
  C      -5.433531      1.252115      1.536163
  C      -4.172030     -0.605208      7.086418
  C      -5.232070      0.029840      7.973226
  O      -5.625816      1.320096      7.434260
  C      -6.843839      1.387109      6.864989
  O      -7.608614      0.446766      6.733498
  C      -7.185852      2.795057      6.436271
  N      -6.646744      3.777101      7.144416
  C      -7.055638      5.038702      6.856298
  N      -7.963942      5.406121      5.974913
  C      -8.511717      4.409382      5.220202
  C      -9.477135      4.747079      4.239885
  C     -10.014084      3.766038      3.434095
  C      -9.598514      2.419395      3.567023
  C      -8.676914      2.055706      4.526941
  C      -8.125487      3.037745      5.389550
  H      -2.664276      4.052388      7.773765
  H      -3.984801      3.377968      6.807284
  H      -2.451633      5.896551      5.948619
  H      -3.892937      5.902999      7.023501
  H      -7.520315      3.651701      2.356433
  H      -7.091923      6.836062     -0.904969
  H      -5.369609      8.563506     -1.466974
  H      -3.371571      8.849713     -0.011080
  H      -3.064889      7.436896      2.001399
  H      -1.470158     -1.473242      4.032484
  H       0.042066     -0.959034      3.250127
  H      -2.234919     -1.114666      1.894312
  H      -1.021003      0.139029      1.524625
  H      -7.716429     -1.279015      3.195021
  H      -8.198080      1.373209     -0.508262
  H      -6.772209      3.072190     -1.658681
  H      -4.515519      3.619980     -0.753009
  H      -3.657779      2.469500      1.252358
  H      -4.558004     -0.694667      6.061837
  H      -3.983992     -1.628281      7.466484
  H      -6.114505     -0.619842      8.039369
  H      -4.853910      0.247542      8.982471
  H      -6.584314      5.832633      7.443755
  H      -9.753662      5.796839      4.136171
  H     -10.746310      4.029309      2.669084
  H     -10.001812      1.660905      2.894677
  H      -8.365000      1.019305      4.631283
  N      -3.729979      1.952823      4.241489
  H      -3.591570      2.833913      3.746680
97
Coordinates from ORCA-job orca E -6651.806846450922
  N      -2.084131      3.195435      5.910908
  Mo     -2.316840      1.234235      5.520705
  N      -2.926172      0.172296      7.067234
  C      -2.058604     -0.100885      8.207699
  C      -1.077045      1.035822      8.396838
  N      -0.491544      1.423406      7.094707
  C       0.003500      2.826141      7.094263
  C      -0.699390      3.606041      5.969545
  C       0.525319      0.470295      6.601037
  C       0.569177      0.590791      5.087268
  N      -0.794703      0.433411      4.570354
  H      -0.207324      3.401742      5.005371
  H      -0.594750      4.692509      6.141207
  H       1.099024      2.847368      6.985981
  H      -0.240462      3.279309      8.064743
  H       1.234161     -0.182535      4.673254
  H       0.995249      1.567184      4.791537
  H       0.201540     -0.546543      6.863668
  H       1.506723      0.659727      7.072034
  H      -2.645690     -0.205057      9.138263
  H      -1.535687     -1.068616      8.066689
  H      -1.626807      1.910031      8.770123
  H      -0.293015      0.776138      9.131597
  C      -3.016887      3.941811      6.732484
  C      -3.322840      5.357783      6.248535
  O      -4.236461      5.332306      5.125365
  C      -3.749676      5.607479      3.904932
  O      -2.592076      5.898990      3.649759
  C      -4.852184      5.520803      2.873729
  N      -5.783310      4.605598      3.094191
  C      -6.786274      4.510073      2.186532
  N      -6.982561      5.278824      1.132922
  C      -6.028586      6.221658      0.885064
  C      -6.177218      7.058168     -0.249229
  C      -5.215092      7.999367     -0.543500
  C      -4.075635      8.145075      0.283875
  C      -3.904324      7.354238      1.400539
  C      -4.877107      6.373758      1.729587
  C      -0.968556     -0.628827      3.569956
  C      -1.753263     -0.215166      2.293675
  O      -2.647708      0.878236      2.422358
  C      -3.715482      0.754583      3.447363
  O      -3.384547     -0.189712      4.373945
  C      -5.049639      0.510609      2.725356
  N      -5.853780     -0.380343      3.288187
  C      -7.071110     -0.574241      2.719593
  N      -7.568315      0.016484      1.651381
  C      -6.755243      0.938035      1.047883
  C      -7.228111      1.602065     -0.111326
  C      -6.439731      2.536817     -0.746402
  C      -5.156523      2.848204     -0.242806
  C      -4.671121      2.221312      0.885970
  C      -5.450469      1.240804      1.557311
  C      -4.170868     -0.587719      7.104798
  C      -5.229787      0.063638      7.981808
  O      -5.629956      1.341336      7.417507
  C      -6.840588      1.385799      6.830317
  O      -7.599108      0.438035      6.717536
  C      -7.192282      2.783780      6.375879
  N      -6.644677      3.782611      7.053691
  C      -7.062510      5.036555      6.745195
  N      -7.988576      5.382144      5.873547
  C      -8.547140      4.367669      5.151185
  C      -9.536890      4.680311      4.186886
  C     -10.088021      3.680015      3.415016
  C      -9.660611      2.338775      3.564365
  C      -8.714620      1.999889      4.509535
  C      -8.150692      3.001590      5.340645
  H      -2.635763      4.050212      7.772958
  H      -3.965873      3.390465      6.809765
  H      -2.413126      5.901216      5.959732
  H      -3.853828      5.911942      7.035082
  H      -7.506475      3.708471      2.363508
  H      -7.063065      6.920767     -0.870541
  H      -5.327618      8.639477     -1.420312
  H      -3.323807      8.895468      0.034003
  H      -3.024273      7.460678      2.032079
  H      -1.480278     -1.484468      4.033922
  H       0.027833     -0.970608      3.242840
  H      -2.266059     -1.116248      1.907797
  H      -1.044875      0.126229      1.523259
  H      -7.710851     -1.308422      3.220364
  H      -8.226747      1.352628     -0.471772
  H      -6.810347      3.051346     -1.634502
  H      -4.548640      3.602923     -0.744761
  H      -3.677779      2.459512      1.259171
  H      -4.555599     -0.690231      6.080970
  H      -3.986966     -1.606097      7.499273
  H      -6.110251     -0.586750      8.064227
  H      -4.848733      0.303378      8.984816
  H      -6.584369      5.844380      7.307747
  H      -9.821780      5.726270      4.068432
  H     -10.839823      3.923719      2.662590
  H     -10.073753      1.564336      2.916576
  H      -8.395089      0.967430      4.627784
  N      -3.726644      1.950230      4.240559
  H      -3.587538      2.826175      3.736033
97
Coordinates from ORCA-job orca E -6651.806908672353
  N      -2.113240      3.186104      5.899918
  Mo     -2.327469      1.222302      5.513457
  N      -2.934865      0.165867      7.063460
  C      -2.066631     -0.104178      8.203986
  C      -1.092553      1.039004      8.392724
  N      -0.507383      1.429922      7.091338
  C      -0.025758      2.837696      7.089174
  C      -0.731800      3.607399      5.959573
  C       0.520146      0.485756      6.602196
  C       0.565118      0.602784      5.088580
  N      -0.795603      0.431282      4.569765
  H      -0.236741      3.403119      4.996866
  H      -0.635097      4.695216      6.126553
  H       1.069963      2.869648      6.984842
  H      -0.277749      3.290267      8.057725
  H       1.237800     -0.165320      4.677398
  H       0.982520      1.582729      4.791828
  H       0.208653     -0.534047      6.868555
  H       1.498862      0.688941      7.073105
  H      -2.654119     -0.210979      9.133968
  H      -1.538680     -1.069256      8.063171
  H      -1.648796      1.910157      8.763550
  H      -0.307954      0.785797      9.129151
  C      -3.052469      3.925067      6.719173
  C      -3.362067      5.340109      6.237264
  O      -4.270298      5.312719      5.109253
  C      -3.775665      5.580187      3.890839
  O      -2.617404      5.872700      3.640708
  C      -4.873374      5.495868      2.854267
  N      -5.801217      4.573072      3.057223
  C      -6.797285      4.484342      2.139905
  N      -6.988870      5.265789      1.094739
  C      -6.037898      6.216479      0.866970
  C      -6.180385      7.068066     -0.256897
  C      -5.219705      8.017850     -0.528652
  C      -4.089026      8.157409      0.312188
  C      -3.925162      7.351537      1.419003
  C      -4.894998      6.362388      1.722772
  C      -0.959309     -0.621061      3.557656
  C      -1.750918     -0.197592      2.287593
  O      -2.648962      0.890951      2.433654
  C      -3.721250      0.727556      3.446139
  O      -3.373456     -0.214891      4.368839
  C      -5.042657      0.455263      2.710483
  N      -5.826289     -0.466878      3.252102
  C      -7.034557     -0.682161      2.671740
  N      -7.542609     -0.082707      1.613354
  C      -6.748071      0.866441      1.028144
  C      -7.228797      1.535916     -0.124832
  C      -6.454190      2.490459     -0.747700
  C      -5.177738      2.817002     -0.237164
  C      -4.686644      2.188278      0.888166
  C      -5.452291      1.189246      1.547639
  C      -4.183685     -0.587207      7.107554
  C      -5.228208      0.066602      8.001460
  O      -5.623792      1.355785      7.460235
  C      -6.819656      1.407708      6.844218
  O      -7.567688      0.457712      6.688872
  C      -7.169897      2.816162      6.419848
  N      -6.638153      3.800171      7.131627
  C      -7.054755      5.060092      6.845986
  N      -7.965195      5.424158      5.965526
  C      -8.505406      4.426203      5.207279
  C      -9.475524      4.759642      4.230070
  C     -10.004620      3.777355      3.420447
  C      -9.574464      2.434420      3.544805
  C      -8.650130      2.074967      4.503632
  C      -8.108097      3.057026      5.371300
  H      -2.676803      4.033039      7.762095
  H      -3.998754      3.368874      6.791378
  H      -2.453809      5.890193      5.956320
  H      -3.901284      5.888538      7.021613
  H      -7.515360      3.677924      2.300158
  H      -7.060029      6.935552     -0.887969
  H      -5.327012      8.669627     -1.397483
  H      -3.338867      8.915341      0.080850
  H      -3.052560      7.454079      2.061785
  H      -1.461488     -1.488230      4.011069
  H       0.040520     -0.947444      3.225572
  H      -2.264896     -1.096201      1.898122
  H      -1.048391      0.151641      1.515126
  H      -7.657914     -1.442100      3.155172
  H      -8.221191      1.272546     -0.492012
  H      -6.830533      3.008216     -1.631434
  H      -4.580256      3.585651     -0.730452
  H      -3.698178      2.438769      1.267152
  H      -4.578559     -0.682242      6.086825
  H      -4.002686     -1.608573      7.495485
  H      -6.113480     -0.576760      8.087398
  H      -4.833202      0.292650      9.002018
  H      -6.592516      5.855304      7.438842
  H      -9.762257      5.807220      4.131997
  H     -10.741027      4.037313      2.658227
  H      -9.966999      1.674971      2.867184
  H      -8.329059      1.041335      4.602309
  N      -3.739147      1.931060      4.223699
  H      -3.589797      2.803186      3.712411
97
Coordinates from ORCA-job orca E -6651.807355926782
  N      -2.124033      3.191996      5.901955
  Mo     -2.335288      1.227201      5.516071
  N      -2.926125      0.172621      7.072771
  C      -2.049385     -0.093284      8.207757
  C      -1.075448      1.051446      8.385826
  N      -0.502006      1.440006      7.078509
  C      -0.023611      2.848889      7.069530
  C      -0.742713      3.615700      5.946919
  C       0.523046      0.497155      6.582550
  C       0.556370      0.610311      5.068294
  N      -0.808012      0.438152      4.559744
  H      -0.257670      3.410850      4.979304
  H      -0.645662      4.703938      6.111099
  H       1.070842      2.882894      6.953268
  H      -0.265868      3.302022      8.040388
  H       1.225805     -0.159529      4.654884
  H       0.972722      1.589006      4.765698
  H       0.215635     -0.522402      6.854605
  H       1.505467      0.703428      7.044402
  H      -2.630109     -0.199191      9.141985
  H      -1.520885     -1.057690      8.064823
  H      -1.630017      1.922677      8.758980
  H      -0.284174      0.801716      9.116245
  C      -3.059520      3.930125      6.726151
  C      -3.366659      5.349173      6.254265
  O      -4.265444      5.334281      5.118114
  C      -3.754705      5.599930      3.905626
  O      -2.588713      5.871026      3.667748
  C      -4.841411      5.529633      2.856630
  N      -5.778546      4.613503      3.046819
  C      -6.766455      4.536923      2.119884
  N      -6.941009      5.323987      1.075857
  C      -5.980974      6.268764      0.861241
  C      -6.106721      7.126362     -0.260116
  C      -5.137558      8.071219     -0.518181
  C      -4.014613      8.200482      0.334401
  C      -3.866382      7.388567      1.439033
  C      -4.845378      6.403085      1.728958
  C      -0.975189     -0.618081      3.552548
  C      -1.780804     -0.206694      2.287167
  O      -2.676068      0.883497      2.435091
  C      -3.741542      0.728241      3.457578
  O      -3.386466     -0.210690      4.381871
  C      -5.068319      0.450760      2.734662
  N      -5.848157     -0.465577      3.290781
  C      -7.064483     -0.679487      2.726549
  N      -7.584464     -0.081322      1.673407
  C      -6.793082      0.860464      1.072375
  C      -7.286919      1.527313     -0.076461
  C      -6.513836      2.470934     -0.717808
  C      -5.225961      2.788407     -0.230500
  C      -4.723432      2.164539      0.892497
  C      -5.488053      1.177903      1.571233
  C      -4.172212     -0.584907      7.124563
  C      -5.217526      0.071439      8.015457
  O      -5.619353      1.354626      7.464685
  C      -6.805613      1.387434      6.828696
  O      -7.536861      0.425781      6.665704
  C      -7.170762      2.789049      6.394739
  N      -6.654419      3.783158      7.103736
  C      -7.086144      5.036264      6.811085
  N      -8.000297      5.384221      5.927937
  C      -8.525014      4.375913      5.172450
  C      -9.499255      4.691811      4.193499
  C     -10.011619      3.699587      3.385212
  C      -9.559493      2.364072      3.512159
  C      -8.631261      2.021293      4.473335
  C      -8.107518      3.013250      5.341029
  H      -2.683945      4.030227      7.769851
  H      -4.007183      3.375834      6.794388
  H      -2.456801      5.902095      5.984381
  H      -3.911915      5.890486      7.039551
  H      -7.492511      3.735361      2.269703
  H      -6.981231      7.002727     -0.900101
  H      -5.232367      8.727251     -1.385255
  H      -3.258136      8.955402      0.114072
  H      -2.999471      7.484772      2.090081
  H      -1.468477     -1.486179      4.013911
  H       0.023505     -0.940862      3.213399
  H      -2.299207     -1.108624      1.911764
  H      -1.087567      0.136215      1.503816
  H      -7.682712     -1.437536      3.218955
  H      -8.286645      1.268661     -0.427215
  H      -6.899406      2.986201     -1.598996
  H      -4.629380      3.547748     -0.738967
  H      -3.727110      2.408947      1.254243
  H      -4.569027     -0.687917      6.105380
  H      -3.986348     -1.603233      7.518077
  H      -6.099987     -0.575045      8.107751
  H      -4.821950      0.307797      9.013314
  H      -6.632896      5.840363      7.398977
  H      -9.802649      5.734455      4.092979
  H     -10.751227      3.946169      2.621637
  H      -9.937967      1.597047      2.835042
  H      -8.294633      0.992847      4.574535
  N      -3.768765      1.928306      4.244771
  H      -3.644404      2.804200      3.734407
97
Coordinates from ORCA-job orca E -6651.807579585899
  N      -2.127134      3.191197      5.893257
  Mo     -2.343546      1.224540      5.519200
  N      -2.924953      0.180516      7.085366
  C      -2.040307     -0.083764      8.214608
  C      -1.063827      1.060450      8.382116
  N      -0.499189      1.443164      7.069293
  C      -0.020624      2.851994      7.050077
  C      -0.744676      3.612201      5.926496
  C       0.522261      0.497728      6.571107
  C       0.545098      0.601864      5.056063
  N      -0.822782      0.427982      4.558125
  H      -0.266722      3.399534      4.957122
  H      -0.643664      4.701294      6.081843
  H       1.073396      2.885345      6.929170
  H      -0.258983      3.310611      8.019321
  H       1.210807     -0.171534      4.643080
  H       0.961012      1.578071      4.744839
  H       0.217518     -0.520177      6.852216
  H       1.508137      0.707376      7.024024
  H      -2.614471     -0.186776      9.153097
  H      -1.513798     -1.048931      8.070002
  H      -1.615042      1.933697      8.755569
  H      -0.267727      0.812727      9.107968
  C      -3.053969      3.930201      6.726249
  C      -3.359421      5.352091      6.263353
  O      -4.256608      5.344919      5.125499
  C      -3.739734      5.605923      3.914805
  O      -2.572636      5.876205      3.681678
  C      -4.823920      5.548343      2.862593
  N      -5.759200      4.627536      3.037210
  C      -6.743002      4.561527      2.104887
  N      -6.914930      5.362417      1.070751
  C      -5.956940      6.313083      0.873227
  C      -6.080155      7.187126     -0.235677
  C      -5.112561      8.138681     -0.474959
  C      -3.993624      8.258344      0.384297
  C      -3.847929      7.429797      1.476897
  C      -4.825690      6.437864      1.747528
  C      -0.995723     -0.629881      3.554200
  C      -1.812220     -0.219748      2.294609
  O      -2.692204      0.881021      2.451452
  C      -3.761298      0.723977      3.471046
  O      -3.403151     -0.212926      4.396867
  C      -5.085230      0.436502      2.746245
  N      -5.854472     -0.490047      3.299887
  C      -7.070143     -0.713825      2.738177
  N      -7.600383     -0.113477      1.691518
  C      -6.818917      0.836813      1.090882
  C      -7.323499      1.503684     -0.053189
  C      -6.558208      2.450482     -0.699181
  C      -5.268470      2.772445     -0.219787
  C      -4.757323      2.151901      0.901226
  C      -5.513559      1.161803      1.584326
  C      -4.174927     -0.569988      7.149813
  C      -5.210936      0.099538      8.042305
  O      -5.614544      1.378519      7.483385
  C      -6.787845      1.394672      6.822476
  O      -7.503341      0.422866      6.650608
  C      -7.157691      2.788228      6.366822
  N      -6.650153      3.795400      7.063766
  C      -7.087740      5.041678      6.751641
  N      -8.002127      5.371561      5.861693
  C      -8.518128      4.349595      5.118624
  C      -9.493328      4.645090      4.134242
  C      -9.996152      3.638532      3.337708
  C      -9.532939      2.308507      3.481822
  C      -8.604162      1.985614      4.449289
  C      -8.090954      2.992362      5.305944
  H      -2.673334      4.024066      7.768866
  H      -4.003053      3.379099      6.797408
  H      -2.449453      5.907321      5.998727
  H      -3.906387      5.887932      7.051165
  H      -7.467838      3.756264      2.240419
  H      -6.951597      7.071035     -0.881270
  H      -5.205591      8.807315     -1.332541
  H      -3.238464      9.018671      0.178552
  H      -2.983976      7.518576      2.132857
  H      -1.485364     -1.497517      4.020287
  H       0.001038     -0.952508      3.209343
  H      -2.346039     -1.117553      1.931454
  H      -1.125651      0.111124      1.500588
  H      -7.678284     -1.482087      3.227283
  H      -8.323717      1.239751     -0.398742
  H      -6.951058      2.964398     -1.577932
  H      -4.677607      3.533404     -0.732446
  H      -3.760728      2.401319      1.258063
  H      -4.578215     -0.679466      6.133927
  H      -3.992066     -1.586271      7.549969
  H      -6.094447     -0.543423      8.148910
  H      -4.805885      0.345572      9.033810
  H      -6.639962      5.856827      7.328558
  H      -9.805274      5.683820      4.020161
  H     -10.736701      3.869409      2.570113
  H      -9.902127      1.529548      2.813180
  H      -8.259885      0.961225      4.564248
  N      -3.800118      1.922015      4.266464
  H      -3.658656      2.797961      3.759627
97
Coordinates from ORCA-job orca E -6651.807802749679
  N      -2.143276      3.191867      5.895019
  Mo     -2.349670      1.225562      5.514887
  N      -2.925003      0.188223      7.085474
  C      -2.042569     -0.069071      8.217931
  C      -1.064822      1.075246      8.376057
  N      -0.502951      1.449083      7.059486
  C      -0.024364      2.858087      7.030535
  C      -0.760934      3.615073      5.913325
  C       0.517181      0.501056      6.564794
  C       0.543525      0.602746      5.050192
  N      -0.823308      0.436811      4.548121
  H      -0.293091      3.401099      4.939371
  H      -0.659160      4.704525      6.065141
  H       1.067929      2.890144      6.895241
  H      -0.249443      3.319228      8.001863
  H       1.205897     -0.175681      4.641141
  H       0.967718      1.575807      4.739187
  H       0.210500     -0.515392      6.849203
  H       1.503261      0.710546      7.017686
  H      -2.618438     -0.164162      9.156025
  H      -1.517410     -1.035930      8.080553
  H      -1.614716      1.951339      8.744732
  H      -0.266716      0.832779      9.101409
  C      -3.065104      3.929382      6.733627
  C      -3.367308      5.355196      6.282664
  O      -4.254329      5.359995      5.136053
  C      -3.722430      5.617394      3.930849
  O      -2.549972      5.870819      3.707259
  C      -4.796121      5.558384      2.868365
  N      -5.726804      4.630746      3.030726
  C      -6.704169      4.566506      2.090982
  N      -6.871564      5.373078      1.060462
  C      -5.917409      6.330201      0.875475
  C      -6.035572      7.210545     -0.228941
  C      -5.071400      8.169385     -0.453074
  C      -3.961231      8.291039      0.417211
  C      -3.820575      7.456216      1.505689
  C      -4.794585      6.456366      1.760003
  C      -0.991749     -0.613435      3.536563
  C      -1.819092     -0.204816      2.283302
  O      -2.705575      0.889525      2.449176
  C      -3.770391      0.717800      3.471015
  O      -3.395195     -0.216746      4.394021
  C      -5.091917      0.410850      2.750850
  N      -5.845967     -0.524465      3.310102
  C      -7.063548     -0.761730      2.757866
  N      -7.611714     -0.161629      1.720400
  C      -6.844935      0.795740      1.112544
  C      -7.369558      1.462042     -0.022707
  C      -6.615275      2.408303     -0.682689
  C      -5.317714      2.730827     -0.225048
  C      -4.790093      2.116426      0.891811
  C      -5.535589      1.128533      1.589524
  C      -4.175634     -0.562405      7.150422
  C      -5.210159      0.107303      8.045500
  O      -5.617380      1.388832      7.494771
  C      -6.776651      1.396023      6.808488
  O      -7.473246      0.415221      6.612203
  C      -7.156882      2.789198      6.359891
  N      -6.660627      3.796418      7.065012
  C      -7.103635      5.041480      6.756178
  N      -8.014098      5.370139      5.861717
  C      -8.518699      4.348643      5.110181
  C      -9.488736      4.642977      4.120405
  C      -9.979638      3.637291      3.315398
  C      -9.510059      2.309213      3.456888
  C      -8.586132      1.987443      4.429369
  C      -8.084697      2.992931      5.293996
  H      -2.684930      4.014127      7.777374
  H      -4.015801      3.380853      6.801374
  H      -2.456808      5.916192      6.032598
  H      -3.923676      5.881062      7.070534
  H      -7.426635      3.757387      2.215466
  H      -6.900617      7.094102     -0.883065
  H      -5.160800      8.842443     -1.307566
  H      -3.209679      9.057984      0.223301
  H      -2.963297      7.547458      2.169955
  H      -1.468681     -1.490905      3.998184
  H       0.006589     -0.922469      3.183583
  H      -2.349764     -1.105123      1.922112
  H      -1.140614      0.132639      1.485284
  H      -7.657468     -1.539292      3.248935
  H      -8.374099      1.194867     -0.353138
  H      -7.022135      2.920309     -1.556153
  H      -4.734895      3.489469     -0.750114
  H      -3.789768      2.369340      1.235030
  H      -4.579206     -0.673537      6.134883
  H      -3.992202     -1.578431      7.551030
  H      -6.093091     -0.536272      8.153850
  H      -4.802117      0.351921      9.035965
  H      -6.663198      5.856516      7.338983
  H      -9.806919      5.680183      4.009515
  H     -10.716567      3.867423      2.544058
  H      -9.868742      1.530307      2.782499
  H      -8.238094      0.964301      4.541926
  N      -3.824194      1.911159      4.273162
  H      -3.729312      2.795709      3.770326
97
Coordinates from ORCA-job orca E -6651.808025903742
  N      -2.156061      3.187061      5.883760
  Mo     -2.361655      1.218328      5.516791
  N      -2.928307      0.191803      7.096136
  C      -2.039430     -0.062359      8.224149
  C      -1.061856      1.083577      8.373442
  N      -0.507752      1.452489      7.052212
  C      -0.031562      2.861981      7.013642
  C      -0.773138      3.610026      5.893731
  C       0.511761      0.503534      6.557801
  C       0.531260      0.598189      5.042683
  N      -0.837449      0.428165      4.547082
  H      -0.309554      3.387957      4.919610
  H      -0.670234      4.700687      6.035534
  H       1.060281      2.895015      6.874947
  H      -0.254510      3.328801      7.982766
  H       1.192840     -0.181525      4.634759
  H       0.953599      1.570264      4.725656
  H       0.208349     -0.511983      6.848831
  H       1.499524      0.716936      7.005265
  H      -2.609759     -0.155575      9.165700
  H      -1.514195     -1.028988      8.085998
  H      -1.610433      1.960352      8.742403
  H      -0.259309      0.844215      9.094905
  C      -3.072464      3.925679      6.727180
  C      -3.371422      5.354362      6.283457
  O      -4.252589      5.367164      5.132013
  C      -3.714494      5.634421      3.931806
  O      -2.542708      5.897975      3.717008
  C      -4.781396      5.573089      2.862096
  N      -5.697321      4.628120      3.006092
  C      -6.667620      4.560953      2.058908
  N      -6.842403      5.379122      1.038940
  C      -5.903610      6.354929      0.873531
  C      -6.029611      7.249833     -0.218140
  C      -5.079662      8.227410     -0.421728
  C      -3.976139      8.353503      0.456334
  C      -3.828307      7.504372      1.532883
  C      -4.788222      6.486323      1.766419
  C      -1.007164     -0.617932      3.531970
  C      -1.847242     -0.203693      2.288071
  O      -2.724329      0.895244      2.471384
  C      -3.792389      0.703858      3.486675
  O      -3.407714     -0.229622      4.407265
  C      -5.106930      0.382560      2.759679
  N      -5.854141     -0.560459      3.315142
  C      -7.065788     -0.811539      2.756196
  N      -7.614585     -0.217713      1.715309
  C      -6.854256      0.747128      1.111111
  C      -7.378456      1.406212     -0.028562
  C      -6.627679      2.355245     -0.688696
  C      -5.334311      2.687966     -0.226378
  C      -4.808129      2.082105      0.895780
  C      -5.550502      1.092648      1.594149
  C      -4.179747     -0.556812      7.169304
  C      -5.208485      0.116946      8.068150
  O      -5.617230      1.398999      7.520525
  C      -6.758725      1.399011      6.804200
  O      -7.440672      0.412175      6.588031
  C      -7.143493      2.792891      6.361427
  N      -6.658068      3.797792      7.077489
  C      -7.101085      5.043238      6.771359
  N      -8.003114      5.374568      5.869383
  C      -8.496815      4.356172      5.106701
  C      -9.456071      4.654627      4.107728
  C      -9.935647      3.653114      3.291041
  C      -9.464774      2.325380      3.429612
  C      -8.549688      1.999534      4.409284
  C      -8.060768      3.000309      5.286650
  H      -2.689932      4.006100      7.770648
  H      -4.024914      3.380339      6.796597
  H      -2.460532      5.918982      6.043202
  H      -3.933033      5.873463      7.072059
  H      -7.376757      3.737630      2.166480
  H      -6.888600      7.129661     -0.879540
  H      -5.175192      8.911830     -1.266489
  H      -3.235598      9.134698      0.277599
  H      -2.975614      7.597535      2.202898
  H      -1.476546     -1.500480      3.991837
  H      -0.009615     -0.919573      3.170640
  H      -2.389045     -1.099103      1.931682
  H      -1.176716      0.131357      1.482469
  H      -7.652520     -1.597830      3.242052
  H      -8.379177      1.130218     -0.363147
  H      -7.033574      2.860796     -1.566370
  H      -4.753352      3.447045     -0.752862
  H      -3.811347      2.342819      1.244068
  H      -4.587093     -0.671164      6.155762
  H      -3.996707     -1.572035      7.572318
  H      -6.091526     -0.525333      8.183340
  H      -4.793483      0.362719      9.055303
  H      -6.669480      5.856037      7.363748
  H      -9.775290      5.691808      3.999673
  H     -10.664748      3.886604      2.513282
  H      -9.814857      1.549264      2.747618
  H      -8.199552      0.976756      4.518119
  N      -3.859990      1.895064      4.291845
  H      -3.751394      2.780528      3.792352
97
Coordinates from ORCA-job orca E -6651.808258543966
  N      -2.161315      3.180122      5.882092
  Mo     -2.366449      1.210428      5.521351
  N      -2.930724      0.194011      7.106613
  C      -2.042944     -0.054272      8.236552
  C      -1.062029      1.090229      8.376671
  N      -0.510280      1.449071      7.051528
  C      -0.030050      2.856829      7.003066
  C      -0.777031      3.600652      5.883748
  C       0.505889      0.494238      6.561530
  C       0.527426      0.585353      5.046457
  N      -0.841371      0.421792      4.548641
  H      -0.318632      3.372177      4.908649
  H      -0.671665      4.691936      6.018667
  H       1.060713      2.885395      6.855817
  H      -0.243649      3.329550      7.971503
  H       1.185447     -0.198851      4.641448
  H       0.956055      1.554470      4.728092
  H       0.197563     -0.519155      6.854667
  H       1.493926      0.704268      7.010109
  H      -2.613363     -0.138766      9.178872
  H      -1.520616     -1.023441      8.105473
  H      -1.606958      1.970633      8.742234
  H      -0.257991      0.853003      9.097123
  C      -3.072216      3.924557      6.725797
  C      -3.365884      5.353683      6.280168
  O      -4.241198      5.367044      5.124222
  C      -3.700106      5.637476      3.925959
  O      -2.531592      5.917762      3.715475
  C      -4.768029      5.583754      2.856547
  N      -5.673620      4.626881      2.986434
  C      -6.647369      4.567336      2.042042
  N      -6.834896      5.402567      1.038635
  C      -5.905542      6.389700      0.886498
  C      -6.043915      7.302936     -0.188171
  C      -5.103003      8.292051     -0.377880
  C      -3.996329      8.411820      0.497051
  C      -3.836801      7.545192      1.557962
  C      -4.787665      6.515610      1.777185
  C      -1.011606     -0.615703      3.525100
  C      -1.859076     -0.192376      2.289392
  O      -2.740685      0.900611      2.488077
  C      -3.806014      0.689631      3.502444
  O      -3.406651     -0.244411      4.416619
  C      -5.116916      0.353332      2.775231
  N      -5.853049     -0.597673      3.332173
  C      -7.060981     -0.865255      2.773344
  N      -7.617121     -0.279653      1.731532
  C      -6.869740      0.695236      1.127534
  C      -7.402833      1.347464     -0.012067
  C      -6.664728      2.306035     -0.672743
  C      -5.375756      2.655749     -0.210795
  C      -4.841262      2.057089      0.911317
  C      -5.570030      1.057481      1.609709
  C      -4.183379     -0.552377      7.181941
  C      -5.212367      0.126787      8.075859
  O      -5.614415      1.409119      7.524830
  C      -6.742003      1.406504      6.786226
  O      -7.413866      0.416405      6.554083
  C      -7.122483      2.799799      6.337648
  N      -6.643937      3.805571      7.057268
  C      -7.081867      5.050998      6.744611
  N      -7.971981      5.382587      5.831005
  C      -8.460389      4.363512      5.066161
  C      -9.408071      4.662803      4.056461
  C      -9.886695      3.660242      3.240792
  C      -9.426578      2.330369      3.391677
  C      -8.520085      2.004006      4.379388
  C      -8.031198      3.006438      5.255133
  H      -2.686747      4.006822      7.768173
  H      -4.027167      3.383835      6.799428
  H      -2.453924      5.918572      6.044849
  H      -3.931095      5.872363      7.066438
  H      -7.349497      3.736410      2.138759
  H      -6.904227      7.187482     -0.848665
  H      -5.208180      8.990769     -1.209714
  H      -3.262976      9.201959      0.328354
  H      -2.981330      7.631954      2.225616
  H      -1.474419     -1.505284      3.978482
  H      -0.014532     -0.908816      3.155553
  H      -2.399265     -1.085903      1.926088
  H      -1.193021      0.153385      1.484420
  H      -7.637482     -1.658729      3.259682
  H      -8.400419      1.059305     -0.345713
  H      -7.077442      2.806099     -1.550418
  H      -4.804815      3.421944     -0.737930
  H      -3.848833      2.331580      1.261409
  H      -4.588230     -0.670899      6.168113
  H      -4.003318     -1.566139      7.590239
  H      -6.097649     -0.512593      8.190410
  H      -4.799026      0.373341      9.063568
  H      -6.657642      5.863814      7.342051
  H      -9.720036      5.701299      3.940404
  H     -10.607287      3.894365      2.455360
  H      -9.779026      1.551796      2.713776
  H      -8.176893      0.979741      4.496127
  N      -3.880240      1.878114      4.307796
  H      -3.793047      2.766947      3.810334
97
Coordinates from ORCA-job orca E -6651.808441006396
  N      -2.169607      3.177008      5.874398
  Mo     -2.379038      1.205515      5.524716
  N      -2.934940      0.197537      7.117264
  C      -2.041589     -0.048396      8.243013
  C      -1.057929      1.095087      8.373930
  N      -0.514452      1.448211      7.043859
  C      -0.031924      2.854664      6.986384
  C      -0.783728      3.593780      5.867125
  C       0.497288      0.489250      6.552519
  C       0.513043      0.576991      5.037392
  N      -0.858385      0.416773      4.545360
  H      -0.331032      3.358069      4.891103
  H      -0.675360      4.685599      5.994411
  H       1.058073      2.880734      6.833071
  H      -0.239190      3.332948      7.953479
  H       1.166889     -0.210264      4.631496
  H       0.943673      1.544003      4.715114
  H       0.186841     -0.522665      6.848466
  H       1.487363      0.696882      6.997613
  H      -2.606923     -0.128712      9.188812
  H      -1.521635     -1.018899      8.112517
  H      -1.598562      1.977482      8.740993
  H      -0.249532      0.858018      9.089512
  C      -3.068855      3.922226      6.729813
  C      -3.355260      5.356066      6.295689
  O      -4.228181      5.381123      5.138754
  C      -3.685746      5.669840      3.945610
  O      -2.516918      5.952339      3.740273
  C      -4.748063      5.607972      2.871161
  N      -5.641118      4.638396      2.991585
  C      -6.610644      4.571758      2.043224
  N      -6.806122      5.410929      1.044691
  C      -5.889430      6.411620      0.902681
  C      -6.036421      7.331581     -0.164951
  C      -5.108235      8.334939     -0.343000
  C      -4.005864      8.462409      0.536216
  C      -3.838330      7.589277      1.590607
  C      -4.776630      6.546265      1.798279
  C      -1.033298     -0.611019      3.513323
  C      -1.891458     -0.171976      2.290188
  O      -2.766953      0.920842      2.514605
  C      -3.834401      0.685340      3.522889
  O      -3.422802     -0.252711      4.427197
  C      -5.138419      0.336490      2.787933
  N      -5.865601     -0.623724      3.341028
  C      -7.066172     -0.908534      2.775584
  N      -7.623166     -0.332287      1.728814
  C      -6.885132      0.651815      1.128375
  C      -7.419013      1.293598     -0.016892
  C      -6.690509      2.261844     -0.673944
  C      -5.410710      2.632067     -0.202760
  C      -4.875439      2.043248      0.924191
  C      -5.593873      1.033572      1.619017
  C      -4.189951     -0.543550      7.203167
  C      -5.211147      0.146166      8.097583
  O      -5.609394      1.426763      7.541101
  C      -6.723782      1.416417      6.782299
  O      -7.383329      0.420651      6.539674
  C      -7.099939      2.805235      6.316516
  N      -6.626996      3.818438      7.029578
  C      -7.061523      5.060701      6.700953
  N      -7.943413      5.383671      5.776197
  C      -8.427628      4.356832      5.019284
  C      -9.368919      4.646662      4.000803
  C      -9.847038      3.635696      3.195374
  C      -9.392151      2.306556      3.365594
  C      -8.490209      1.989617      4.360564
  C      -8.001683      3.001183      5.226095
  H      -2.674675      3.996782      7.769584
  H      -4.026958      3.387942      6.808365
  H      -2.441365      5.920262      6.066412
  H      -3.919412      5.869637      7.086117
  H      -7.302501      3.731508      2.133475
  H      -6.892483      7.210329     -0.829885
  H      -5.220289      9.039354     -1.169133
  H      -3.282313      9.263235      0.375829
  H      -2.986087      7.679736      2.262133
  H      -1.491848     -1.506095      3.960203
  H      -0.038395     -0.898218      3.133634
  H      -2.439165     -1.058244      1.920815
  H      -1.231778      0.181685      1.483394
  H      -7.636350     -1.707127      3.261392
  H      -8.409697      0.990138     -0.357434
  H      -7.103774      2.753579     -1.556093
  H      -4.847564      3.406052     -0.726871
  H      -3.890455      2.333028      1.282316
  H      -4.599559     -0.666643      6.191947
  H      -4.012667     -1.555604      7.617026
  H      -6.098698     -0.488538      8.220943
  H      -4.791355      0.396707      9.081580
  H      -6.642633      5.879302      7.294268
  H      -9.676670      5.684690      3.870334
  H     -10.562625      3.862523      2.403269
  H      -9.746609      1.519960      2.698011
  H      -8.150245      0.966107      4.491797
  N      -3.920578      1.866224      4.336516
  H      -3.822468      2.757619      3.844311
97
Coordinates from ORCA-job orca E -6651.808664388437
  N      -2.179512      3.175013      5.869203
  Mo     -2.388032      1.201737      5.526797
  N      -2.934923      0.201643      7.126476
  C      -2.038794     -0.036840      8.251322
  C      -1.053452      1.106461      8.370584
  N      -0.517014      1.450733      7.035377
  C      -0.033024      2.856291      6.966529
  C      -0.793121      3.590699      5.849858
  C       0.490657      0.487192      6.545114
  C       0.504167      0.570045      5.029999
  N      -0.868823      0.415856      4.540530
  H      -0.348120      3.349336      4.871719
  H      -0.683300      4.683011      5.970376
  H       1.055534      2.880056      6.802916
  H      -0.230209      3.340054      7.933041
  H       1.153243     -0.222096      4.625850
  H       0.939626      1.533629      4.703562
  H       0.176727     -0.522723      6.844386
  H       1.482122      0.692333      6.988219
  H      -2.601666     -0.109709      9.199213
  H      -1.520280     -1.008839      8.126479
  H      -1.590898      1.991640      8.735567
  H      -0.241283      0.872709      9.082952
  C      -3.070940      3.921628      6.731366
  C      -3.355192      5.356878      6.301640
  O      -4.219720      5.383014      5.139009
  C      -3.670027      5.685472      3.952619
  O      -2.503184      5.984119      3.759723
  C      -4.723504      5.625437      2.869845
  N      -5.604624      4.642822      2.970592
  C      -6.566750      4.576224      2.014768
  N      -6.765018      5.425553      1.025236
  C      -5.859860      6.439604      0.903133
  C      -6.010189      7.371625     -0.153475
  C      -5.094114      8.389613     -0.310313
  C      -4.000807      8.520366      0.579601
  C      -3.830085      7.635499      1.623568
  C      -4.756203      6.577472      1.809500
  C      -1.045569     -0.604615      3.502191
  C      -1.913845     -0.158717      2.288762
  O      -2.790474      0.929199      2.531001
  C      -3.856065      0.676784      3.539548
  O      -3.430837     -0.262252      4.436457
  C      -5.156948      0.315818      2.804592
  N      -5.877997     -0.645049      3.364275
  C      -7.078739     -0.938562      2.803932
  N      -7.641088     -0.370373      1.755503
  C      -6.908884      0.613106      1.147372
  C      -7.449684      1.246905      0.000913
  C      -6.728442      2.216376     -0.662281
  C      -5.448932      2.594950     -0.197094
  C      -4.906974      2.013999      0.930773
  C      -5.618175      1.003997      1.632602
  C      -4.189270     -0.539948      7.219886
  C      -5.208897      0.156296      8.111220
  O      -5.606592      1.434423      7.549149
  C      -6.705405      1.414674      6.767802
  O      -7.352192      0.413094      6.515319
  C      -7.087690      2.801151      6.300232
  N      -6.627314      3.816845      7.018076
  C      -7.065811      5.056812      6.686939
  N      -7.941801      5.375512      5.754978
  C      -8.413570      4.346323      4.993363
  C      -9.349049      4.631849      3.968217
  C      -9.814904      3.619234      3.157587
  C      -9.352112      2.293023      3.329018
  C      -8.455657      1.980231      4.330115
  C      -7.980393      2.993063      5.201519
  H      -2.671508      3.992985      7.769361
  H      -4.030284      3.390577      6.812924
  H      -2.440983      5.923297      6.079332
  H      -3.924497      5.866694      7.090970
  H      -7.249119      3.726962      2.090892
  H      -6.859006      7.248374     -0.827268
  H      -5.208984      9.103570     -1.127824
  H      -3.286971      9.332972      0.435823
  H      -2.984938      7.728017      2.303778
  H      -1.497568     -1.505131      3.944935
  H      -0.051933     -0.884670      3.113924
  H      -2.462060     -1.042887      1.915480
  H      -1.261087      0.204414      1.480637
  H      -7.645180     -1.735148      3.297304
  H      -8.439724      0.936593     -0.335415
  H      -7.146873      2.702031     -1.545391
  H      -4.892157      3.370468     -0.725632
  H      -3.922825      2.310280      1.285174
  H      -4.600893     -0.670027      6.210309
  H      -4.010450     -1.549019      7.640237
  H      -6.096769     -0.477238      8.238671
  H      -4.788437      0.411560      9.093698
  H      -6.655551      5.877447      7.283691
  H      -9.661916      5.668264      3.837025
  H     -10.525469      3.842861      2.360067
  H      -9.697428      1.504932      2.658281
  H      -8.110403      0.958924      4.462933
  N      -3.955243      1.851294      4.361942
  H      -3.877581      2.745790      3.871057
97
Coordinates from ORCA-job orca E -6651.808843273709
  N      -2.186442      3.172400      5.861199
  Mo     -2.394519      1.196710      5.526447
  N      -2.938807      0.204016      7.131108
  C      -2.043997     -0.027214      8.258218
  C      -1.056670      1.115191      8.369293
  N      -0.523160      1.450619      7.030850
  C      -0.035449      2.854374      6.951994
  C      -0.798568      3.584342      5.834473
  C       0.481283      0.481431      6.545908
  C       0.500479      0.560851      5.031425
  N      -0.872086      0.416376      4.538184
  H      -0.357921      3.335375      4.856360
  H      -0.686608      4.677052      5.947566
  H       1.052145      2.874108      6.781451
  H      -0.224703      3.344393      7.916947
  H       1.144612     -0.237490      4.631448
  H       0.944135      1.520210      4.702965
  H       0.159670     -0.526266      6.844748
  H       1.471884      0.681131      6.993311
  H      -2.607885     -0.091520      9.206132
  H      -1.527394     -1.001296      8.141913
  H      -1.591006      2.003489      8.731160
  H      -0.242943      0.883520      9.080549
  C      -3.067600      3.921307      6.732250
  C      -3.347044      5.357512      6.302609
  O      -4.205477      5.380661      5.136240
  C      -3.653607      5.694477      3.953615
  O      -2.489816      6.009035      3.767844
  C      -4.703964      5.638174      2.868127
  N      -5.582383      4.652563      2.962004
  C      -6.545142      4.589146      2.006781
  N      -6.742034      5.440230      1.018466
  C      -5.838630      6.456425      0.902030
  C      -5.989396      7.391751     -0.151472
  C      -5.078340      8.415168     -0.300258
  C      -3.989695      8.548282      0.594743
  C      -3.817894      7.660050      1.635405
  C      -4.738863      6.596002      1.813159
  C      -1.045498     -0.589778      3.486260
  C      -1.916433     -0.127024      2.282148
  O      -2.798943      0.949887      2.548627
  C      -3.868538      0.670021      3.550897
  O      -3.431139     -0.274069      4.436031
  C      -5.158758      0.294237      2.804656
  N      -5.868290     -0.679395      3.356938
  C      -7.061933     -0.988636      2.789954
  N      -7.624802     -0.427445      1.737370
  C      -6.903510      0.568436      1.136426
  C      -7.447794      1.199448     -0.010116
  C      -6.741123      2.188068     -0.660479
  C      -5.472058      2.586938     -0.184481
  C      -4.925927      2.006865      0.941740
  C      -5.622857      0.979104      1.632128
  C      -4.193222     -0.537374      7.230405
  C      -5.210053      0.164718      8.121511
  O      -5.610348      1.440721      7.557308
  C      -6.702073      1.415692      6.766196
  O      -7.346458      0.412181      6.515693
  C      -7.084780      2.800612      6.294797
  N      -6.617306      3.818506      7.005037
  C      -7.050209      5.058755      6.668798
  N      -7.927456      5.376929      5.737629
  C      -8.408248      4.345336      4.984833
  C      -9.347824      4.630378      3.963120
  C      -9.826400      3.615498      3.162656
  C      -9.371468      2.287467      3.341119
  C      -8.469700      1.975833      4.337505
  C      -7.981489      2.990931      5.198981
  H      -2.659364      3.990748      7.766904
  H      -4.028644      3.395268      6.819691
  H      -2.430845      5.921165      6.082019
  H      -3.917023      5.869565      7.090232
  H      -7.229373      3.741845      2.084895
  H      -6.835083      7.267702     -0.829032
  H      -5.193804      9.132343     -1.114855
  H      -3.279799      9.365443      0.457364
  H      -2.976489      7.753688      2.319984
  H      -1.494005     -1.498091      3.916441
  H      -0.051450     -0.860628      3.092431
  H      -2.459643     -1.006510      1.890981
  H      -1.265982      0.256889      1.481855
  H      -7.620232     -1.794056      3.279109
  H      -8.429169      0.873214     -0.355911
  H      -7.162629      2.671921     -1.543198
  H      -4.928177      3.378988     -0.701621
  H      -3.950487      2.318877      1.305654
  H      -4.608281     -0.672017      6.222650
  H      -4.012612     -1.544038      7.655390
  H      -6.097666     -0.468263      8.254210
  H      -4.787254      0.422878      9.102147
  H      -6.632668      5.880744      7.258861
  H      -9.654273      5.668163      3.827473
  H     -10.540694      3.838280      2.368261
  H      -9.729683      1.496749      2.680188
  H      -8.132308      0.953218      4.478219
  N      -3.992499      1.831624      4.390116
  H      -3.951133      2.730759      3.902425
97
Coordinates from ORCA-job orca E -6651.809036880023
  N      -2.197737      3.173202      5.857573
  Mo     -2.405456      1.196315      5.528923
  N      -2.940735      0.206380      7.137572
  C      -2.042545     -0.021131      8.262701
  C      -1.055486      1.122159      8.366157
  N      -0.528854      1.454191      7.024046
  C      -0.040942      2.857417      6.939673
  C      -0.809263      3.584030      5.823738
  C       0.473596      0.483601      6.537259
  C       0.489770      0.562272      5.022929
  N      -0.884241      0.422027      4.532823
  H      -0.373535      3.331032      4.844543
  H      -0.696112      4.677091      5.932069
  H       1.045634      2.876235      6.762719
  H      -0.224260      3.349425      7.904737
  H       1.130197     -0.238582      4.622038
  H       0.935768      1.520140      4.692619
  H       0.151302     -0.523623      6.836892
  H       1.465194      0.682386      6.982955
  H      -2.603500     -0.082409      9.212445
  H      -1.525987     -0.995447      8.148139
  H      -1.588062      2.011267      8.728608
  H      -0.237805      0.892552      9.073528
  C      -3.073824      3.923249      6.732727
  C      -3.348290      5.360794      6.304681
  O      -4.199421      5.387041      5.133191
  C      -3.641053      5.709303      3.955972
  O      -2.475665      6.022304      3.777910
  C      -4.685035      5.656889      2.864391
  N      -5.561820      4.668410      2.946376
  C      -6.522618      4.613007      1.988212
  N      -6.714955      5.471013      1.004781
  C      -5.812326      6.489277      0.900235
  C      -5.958517      7.432103     -0.147336
  C      -5.049412      8.459486     -0.282055
  C      -3.967580      8.589492      0.621864
  C      -3.800366      7.693470      1.656605
  C      -4.718274      6.624353      1.818595
  C      -1.061340     -0.569830      3.468175
  C      -1.940729     -0.090204      2.276947
  O      -2.828259      0.975919      2.568596
  C      -3.893691      0.667071      3.569206
  O      -3.439727     -0.280054      4.442471
  C      -5.180333      0.279999      2.822199
  N      -5.884189     -0.692938      3.382979
  C      -7.078135     -1.010992      2.822209
  N      -7.646484     -0.460493      1.767222
  C      -6.930218      0.531962      1.155565
  C      -7.479258      1.148093      0.003402
  C      -6.776065      2.129791     -0.661274
  C      -5.505799      2.535810     -0.194367
  C      -4.955823      1.971451      0.938122
  C      -5.649120      0.951533      1.643524
  C      -4.193447     -0.537849      7.240666
  C      -5.209802      0.159508      8.136696
  O      -5.612430      1.437734      7.580252
  C      -6.692144      1.409331      6.773062
  O      -7.320995      0.401155      6.502468
  C      -7.076387      2.793040      6.299309
  N      -6.626878      3.812386      7.019056
  C      -7.062185      5.050583      6.678325
  N      -7.926476      5.365412      5.734047
  C      -8.389706      4.332242      4.972513
  C      -9.314320      4.613760      3.936300
  C      -9.774122      3.597652      3.126456
  C      -9.315327      2.271677      3.310684
  C      -8.428144      1.963367      4.321099
  C      -7.958333      2.980030      5.191022
  H      -2.662409      3.990284      7.766348
  H      -4.036398      3.400260      6.821646
  H      -2.429872      5.923142      6.090430
  H      -3.921482      5.872577      7.090030
  H      -7.207796      3.765905      2.058308
  H      -6.799543      7.311255     -0.831238
  H      -5.161578      9.182666     -1.091784
  H      -3.259750      9.410355      0.496306
  H      -2.964746      7.784692      2.348449
  H      -1.504759     -1.485517      3.887992
  H      -0.069192     -0.832052      3.063751
  H      -2.481045     -0.965564      1.872527
  H      -1.296654      0.312046      1.480410
  H      -7.630495     -1.816102      3.317654
  H      -8.460907      0.814893     -0.335933
  H      -7.200634      2.601504     -1.549113
  H      -4.964465      3.321822     -0.723212
  H      -3.979810      2.289498      1.295652
  H      -4.611587     -0.671549      6.234081
  H      -4.008505     -1.544629      7.663308
  H      -6.096449     -0.475435      8.267307
  H      -4.786495      0.413288      9.118105
  H      -6.659225      5.873893      7.276429
  H      -9.624352      5.650093      3.797686
  H     -10.477061      3.817711      2.321268
  H      -9.658887      1.480156      2.643060
  H      -8.087907      0.942194      4.466709
  N      -4.025756      1.822148      4.415601
  H      -3.999898      2.724490      3.932229
97
Coordinates from ORCA-job orca E -6651.809173600277
  N      -2.197852      3.168820      5.852715
  Mo     -2.410363      1.191198      5.531511
  N      -2.944769      0.210319      7.144939
  C      -2.048269     -0.012221      8.272424
  C      -1.056796      1.128132      8.366828
  N      -0.531639      1.449073      7.021356
  C      -0.037353      2.849456      6.927278
  C      -0.807357      3.573432      5.811042
  C       0.465372      0.470302      6.539317
  C       0.484216      0.542144      5.024844
  N      -0.890450      0.414262      4.533408
  H      -0.377515      3.313319      4.831244
  H      -0.688660      4.666553      5.912980
  H       1.048440      2.862112      6.745098
  H      -0.213759      3.346912      7.890863
  H       1.116610     -0.267512      4.628734
  H       0.941130      1.493670      4.690580
  H       0.136149     -0.533418      6.842968
  H       1.457684      0.664750      6.985438
  H      -2.609934     -0.064054      9.222190
  H      -1.535532     -0.989375      8.165490
  H      -1.585172      2.021677      8.724436
  H      -0.238249      0.900321      9.073740
  C      -3.064682      3.921158      6.735499
  C      -3.336420      5.360417      6.312468
  O      -4.185837      5.389372      5.139946
  C      -3.627093      5.726462      3.967079
  O      -2.464821      6.054105      3.795112
  C      -4.666672      5.667856      2.872091
  N      -5.520340      4.657778      2.935853
  C      -6.478086      4.596993      1.974786
  N      -6.686078      5.465348      1.003567
  C      -5.807043      6.505871      0.917847
  C      -5.971143      7.461093     -0.115854
  C      -5.087055      8.512707     -0.229893
  C      -4.012944      8.655393      0.681499
  C      -3.828075      7.746713      1.702241
  C      -4.719804      6.652144      1.842423
  C      -1.072803     -0.566018      3.459276
  C      -1.956551     -0.071547      2.277020
  O      -2.845040      0.988448      2.587612
  C      -3.910536      0.660065      3.584917
  O      -3.444229     -0.288450      4.449614
  C      -5.192722      0.261368      2.835716
  N      -5.886982     -0.715862      3.401134
  C      -7.076282     -1.051100      2.840985
  N      -7.650122     -0.512324      1.783322
  C      -6.943688      0.483233      1.165927
  C      -7.498670      1.084273      0.008896
  C      -6.804553      2.066776     -0.664254
  C      -5.538076      2.488541     -0.200588
  C      -4.983322      1.940002      0.937512
  C      -5.667163      0.919995      1.651809
  C      -4.200057     -0.529522      7.249738
  C      -5.215328      0.175957      8.140672
  O      -5.610115      1.454197      7.578916
  C      -6.679990      1.425198      6.758595
  O      -7.310914      0.417981      6.489052
  C      -7.054639      2.807676      6.273425
  N      -6.603004      3.829696      6.988206
  C      -7.029430      5.067923      6.636493
  N      -7.886828      5.381090      5.685449
  C      -8.352148      4.345238      4.928859
  C      -9.269652      4.625017      3.885941
  C      -9.731657      3.606028      3.081179
  C      -9.283676      2.278188      3.278430
  C      -8.403993      1.971495      4.295914
  C      -7.931203      2.991808      5.160140
  H      -2.646999      3.983452      7.766779
  H      -4.028915      3.401566      6.828786
  H      -2.417246      5.922438      6.100819
  H      -3.909782      5.870856      7.098462
  H      -7.145347      3.734683      2.030056
  H      -6.806199      7.330867     -0.805350
  H      -5.213396      9.245516     -1.028799
  H      -3.325580      9.495825      0.572919
  H      -2.998060      7.847817      2.399386
  H      -1.516053     -1.485406      3.871084
  H      -0.082663     -0.825528      3.047995
  H      -2.496101     -0.942136      1.861161
  H      -1.315593      0.343737      1.484737
  H      -7.620141     -1.859080      3.340565
  H      -8.476699      0.737348     -0.328021
  H      -7.233140      2.526452     -1.556490
  H      -5.003373      3.273939     -0.737035
  H      -4.010582      2.270363      1.292810
  H      -4.616833     -0.666502      6.243288
  H      -4.018971     -1.534831      7.677550
  H      -6.105083     -0.454757      8.271347
  H      -4.793523      0.431615      9.122173
  H      -6.625919      5.892987      7.231632
  H      -9.572540      5.662247      3.738508
  H     -10.429258      3.824570      2.270940
  H      -9.629346      1.484091      2.615096
  H      -8.071751      0.949001      4.451493
  N      -4.047839      1.809883      4.435243
  H      -4.039273      2.712226      3.950639
97
Coordinates from ORCA-job orca E -6651.809276516925
  N      -2.200145      3.171678      5.842684
  Mo     -2.416064      1.193047      5.529223
  N      -2.948724      0.214824      7.144586
  C      -2.054004     -0.003402      8.274199
  C      -1.061626      1.136547      8.363519
  N      -0.537694      1.451398      7.016159
  C      -0.039196      2.850031      6.916307
  C      -0.807913      3.571225      5.797664
  C       0.456265      0.467294      6.537980
  C       0.479612      0.534689      5.023666
  N      -0.894857      0.419039      4.529776
  H      -0.380838      3.304824      4.818501
  H      -0.685166      4.664481      5.894264
  H       1.046533      2.858849      6.733401
  H      -0.213791      3.351046      7.878326
  H       1.104437     -0.283025      4.631767
  H       0.946829      1.480441      4.686807
  H       0.121457     -0.534078      6.843095
  H       1.448175      0.658453      6.986350
  H      -2.616898     -0.049816      9.223447
  H      -1.542324     -0.981704      8.172865
  H      -1.588598      2.032072      8.718167
  H      -0.242159      0.910858      9.070017
  C      -3.058529      3.923688      6.734831
  C      -3.325513      5.364535      6.315700
  O      -4.171951      5.394148      5.141363
  C      -3.610290      5.736534      3.971441
  O      -2.449177      6.070789      3.804297
  C      -4.645465      5.676999      2.873354
  N      -5.491826      4.660092      2.926925
  C      -6.446816      4.601523      1.962539
  N      -6.652850      5.472193      0.992946
  C      -5.780084      6.518611      0.917471
  C      -5.943850      7.477840     -0.112635
  C      -5.069105      8.538652     -0.212830
  C      -4.004853      8.686793      0.709475
  C      -3.820002      7.773343      1.725904
  C      -4.701750      6.668934      1.851355
  C      -1.079692     -0.542612      3.439713
  C      -1.964726     -0.025106      2.268670
  O      -2.860920      1.020332      2.605079
  C      -3.927305      0.661708      3.596383
  O      -3.446240     -0.290683      4.446890
  C      -5.202461      0.249616      2.841740
  N      -5.889513     -0.728919      3.414475
  C      -7.074178     -1.081349      2.855330
  N      -7.650534     -0.557685      1.791433
  C      -6.950906      0.437111      1.165230
  C      -7.509134      1.020554      0.000880
  C      -6.824020      2.004170     -0.680006
  C      -5.563528      2.444152     -0.216930
  C      -5.005509      1.912136      0.927604
  C      -5.680177      0.892178      1.650492
  C      -4.202879     -0.527446      7.248886
  C      -5.219008      0.172583      8.143593
  O      -5.617660      1.452484      7.588438
  C      -6.687866      1.425400      6.768685
  O      -7.320136      0.419315      6.497726
  C      -7.060144      2.808305      6.282816
  N      -6.612310      3.829723      7.000884
  C      -7.036743      5.068299      6.647629
  N      -7.887589      5.382479      5.691131
  C      -8.348766      4.347142      4.931068
  C      -9.259240      4.627933      3.882317
  C      -9.716493      3.609558      3.074219
  C      -9.271171      2.281120      3.274070
  C      -8.398266      1.973453      4.297069
  C      -7.930735      2.993355      5.164849
  H      -2.634208      3.980402      7.763471
  H      -4.024118      3.407299      6.831818
  H      -2.403661      5.922597      6.105501
  H      -3.897993      5.877368      7.100873
  H      -7.115623      3.740589      2.015300
  H      -6.772145      7.343863     -0.809532
  H      -5.195302      9.274683     -1.008770
  H      -3.325284      9.534946      0.612811
  H      -2.997247      7.879039      2.431058
  H      -1.523740     -1.468012      3.836596
  H      -0.090719     -0.796525      3.021795
  H      -2.496514     -0.889037      1.829145
  H      -1.325250      0.415054      1.488691
  H      -7.611955     -1.889327      3.362075
  H      -8.482107      0.658473     -0.334979
  H      -7.254998      2.449908     -1.578194
  H      -5.035529      3.229515     -0.759985
  H      -4.037625      2.256797      1.282537
  H      -4.620590     -0.662673      6.242805
  H      -4.018508     -1.533334      7.673952
  H      -6.107014     -0.461150      8.271874
  H      -4.797701      0.424487      9.126277
  H      -6.635822      5.892938      7.245152
  H      -9.560711      5.665414      3.733730
  H     -10.408800      3.828662      2.259588
  H      -9.613445      1.488156      2.607709
  H      -8.068018      0.950612      4.455385
  N      -4.075588      1.802004      4.456121
  H      -4.082930      2.706392      3.973694
97
Coordinates from ORCA-job orca E -6651.809337056897
  N      -2.216751      3.172938      5.835400
  Mo     -2.427469      1.192971      5.526824
  N      -2.950089      0.213671      7.144713
  C      -2.051960     -0.000704      8.272153
  C      -1.063191      1.142589      8.356822
  N      -0.545761      1.458399      7.007162
  C      -0.052067      2.858744      6.904648
  C      -0.825046      3.574934      5.786010
  C       0.450218      0.477017      6.527520
  C       0.470237      0.541298      5.013225
  N      -0.904930      0.426161      4.522774
  H      -0.400621      3.306385      4.806356
  H      -0.703589      4.668723      5.878823
  H       1.033484      2.870885      6.720920
  H      -0.227914      3.360214      7.866165
  H       1.092690     -0.278954      4.622546
  H       0.938573      1.485327      4.672607
  H       0.119940     -0.524842      6.835810
  H       1.442598      0.672937      6.972738
  H      -2.612124     -0.047197      9.222982
  H      -1.537873     -0.977753      8.170832
  H      -1.592072      2.036419      8.712801
  H      -0.239953      0.920656      9.060103
  C      -3.071218      3.919075      6.736933
  C      -3.334148      5.364155      6.330400
  O      -4.175858      5.405934      5.152739
  C      -3.606039      5.747905      3.986521
  O      -2.442192      6.075070      3.824947
  C      -4.634920      5.693116      2.882867
  N      -5.481063      4.675621      2.926426
  C      -6.429400      4.622242      1.954761
  N      -6.624382      5.493809      0.983887
  C      -5.751694      6.541029      0.919658
  C      -5.905849      7.503211     -0.109147
  C      -5.032980      8.566681     -0.195276
  C      -3.979924      8.714403      0.739983
  C      -3.804237      7.797432      1.754839
  C      -4.684344      6.690348      1.865915
  C      -1.089053     -0.523001      3.422033
  C      -1.979734      0.005918      2.260932
  O      -2.882297      1.039161      2.616689
  C      -3.946178      0.657391      3.605735
  O      -3.451705     -0.295362      4.446852
  C      -5.216086      0.230540      2.850175
  N      -5.892142     -0.752815      3.428258
  C      -7.072111     -1.123239      2.871049
  N      -7.654280     -0.612303      1.803854
  C      -6.966210      0.387417      1.172526
  C      -7.531078      0.957613      0.004783
  C      -6.857553      1.945340     -0.681825
  C      -5.602225      2.402302     -0.221254
  C      -5.037493      1.882417      0.925669
  C      -5.700638      0.859709      1.655043
  C      -4.204005     -0.528246      7.254910
  C      -5.216524      0.174286      8.151695
  O      -5.613354      1.454231      7.595037
  C      -6.679549      1.426916      6.770280
  O      -7.317676      0.422848      6.505532
  C      -7.048609      2.809574      6.281229
  N      -6.601729      3.831598      6.999050
  C      -7.021871      5.070294      6.640599
  N      -7.867148      5.383954      5.679066
  C      -8.326380      4.347894      4.918618
  C      -9.229945      4.628034      3.863732
  C      -9.684321      3.608566      3.055508
  C      -9.242040      2.279841      3.260165
  C      -8.375030      1.973016      4.288488
  C      -7.912259      2.993933      5.157635
  H      -2.644290      3.965805      7.764988
  H      -4.037493      3.403632      6.832197
  H      -2.409905      5.921277      6.128415
  H      -3.908236      5.872312      7.117370
  H      -7.102319      3.764268      2.001097
  H      -6.726031      7.369517     -0.815635
  H      -5.151901      9.305080     -0.990138
  H      -3.301640      9.564728      0.654442
  H      -2.988964      7.903606      2.468801
  H      -1.528230     -1.454946      3.808978
  H      -0.100424     -0.767753      2.997699
  H      -2.505226     -0.855054      1.808026
  H      -1.344827      0.463511      1.487200
  H      -7.598258     -1.937614      3.380192
  H      -8.499454      0.581335     -0.328409
  H      -7.293581      2.380584     -1.582728
  H      -5.082752      3.189678     -0.769567
  H      -4.073829      2.240455      1.279103
  H      -4.625078     -0.665620      6.250613
  H      -4.018663     -1.533451      7.681468
  H      -6.105247     -0.457768      8.282677
  H      -4.792466      0.427070      9.132938
  H      -6.623058      5.895426      7.238960
  H      -9.528796      5.665667      3.710973
  H     -10.371584      3.826958      2.236397
  H      -9.581566      1.486329      2.593041
  H      -8.047066      0.950110      4.450457
  N      -4.108686      1.790111      4.475583
  H      -4.129031      2.697961      3.999179
97
Coordinates from ORCA-job orca E -6651.809378861100
  N      -2.226473      3.174245      5.823010
  Mo     -2.437932      1.193095      5.522513
  N      -2.954307      0.217127      7.144921
  C      -2.051532      0.003546      8.268505
  C      -1.063205      1.147571      8.348342
  N      -0.551705      1.462026      6.996177
  C      -0.059783      2.862936      6.889134
  C      -0.834194      3.574323      5.768648
  C       0.443796      0.480288      6.516356
  C       0.458647      0.536985      5.001667
  N      -0.918006      0.423381      4.516167
  H      -0.413091      3.300100      4.789189
  H      -0.710407      4.668336      5.855082
  H       1.025965      2.875767      6.706648
  H      -0.237626      3.367172      7.848842
  H       1.076986     -0.288058      4.614245
  H       0.929659      1.477312      4.654107
  H       0.116729     -0.520575      6.831126
  H       1.437634      0.680287      6.956402
  H      -2.607483     -0.042137      9.221875
  H      -1.537838     -0.973561      8.165825
  H      -1.591614      2.041104      8.705702
  H      -0.236799      0.927288      9.048409
  C      -3.074347      3.916349      6.734923
  C      -3.332256      5.366856      6.344272
  O      -4.169706      5.423844      5.163998
  C      -3.593002      5.770905      4.002427
  O      -2.429520      6.103226      3.849323
  C      -4.614511      5.717026      2.891910
  N      -5.449953      4.690139      2.921641
  C      -6.388187      4.632672      1.940542
  N      -6.581039      5.505603      0.970775
  C      -5.721113      6.564413      0.922410
  C      -5.876575      7.530340     -0.102611
  C      -5.018514      8.606744     -0.171775
  C      -3.978818      8.763743      0.776753
  C      -3.801134      7.842661      1.787644
  C      -4.666527      6.721908      1.881845
  C      -1.104854     -0.518820      3.410051
  C      -2.002455      0.016179      2.256729
  O      -2.902524      1.046815      2.625652
  C      -3.965850      0.653756      3.613588
  O      -3.463730     -0.297404      4.450769
  C      -5.233308      0.215967      2.859492
  N      -5.902323     -0.769029      3.443036
  C      -7.075593     -1.156817      2.883748
  N      -7.656930     -0.662421      1.808103
  C      -6.976971      0.340202      1.172729
  C      -7.541738      0.894514     -0.002694
  C      -6.877607      1.887270     -0.691142
  C      -5.631514      2.364145     -0.225626
  C      -5.065717      1.857353      0.926628
  C      -5.719936      0.831121      1.658796
  C      -4.209309     -0.521686      7.263336
  C      -5.215281      0.182599      8.165964
  O      -5.613858      1.463173      7.611775
  C      -6.681417      1.435424      6.788726
  O      -7.315541      0.430092      6.519112
  C      -7.044966      2.815579      6.288786
  N      -6.606400      3.841432      7.006157
  C      -7.024804      5.077906      6.637657
  N      -7.861848      5.385653      5.667163
  C      -8.312092      4.345445      4.906928
  C      -9.205784      4.619112      3.841971
  C      -9.649793      3.595063      3.033834
  C      -9.206523      2.268264      3.248218
  C      -8.348783      1.967742      4.286218
  C      -7.897586      2.993484      5.155711
  H      -2.644361      3.950734      7.762234
  H      -4.042196      3.403703      6.828545
  H      -2.405914      5.923957      6.151901
  H      -3.907867      5.867810      7.134598
  H      -7.053137      3.768071      1.975189
  H      -6.686635      7.389174     -0.819270
  H      -5.138940      9.348370     -0.963416
  H      -3.312001      9.624283      0.704496
  H      -2.994520      7.957703      2.510122
  H      -1.540978     -1.454102      3.792662
  H      -0.117510     -0.759179      2.980313
  H      -2.529642     -0.842063      1.800606
  H      -1.371955      0.479363      1.482759
  H      -7.595165     -1.972537      3.397098
  H      -8.502660      0.502011     -0.338526
  H      -7.313877      2.310887     -1.597457
  H      -5.119272      3.154827     -0.775973
  H      -4.108373      2.229318      1.283269
  H      -4.636495     -0.659732      6.261705
  H      -4.023676     -1.527026      7.689770
  H      -6.104002     -0.448229      8.302330
  H      -4.784812      0.435242      9.144408
  H      -6.632399      5.906456      7.235546
  H      -9.505422      5.655360      3.681536
  H     -10.329744      3.808198      2.207232
  H      -9.538624      1.471353      2.581440
  H      -8.019611      0.946392      4.455227
  N      -4.132628      1.784997      4.483692
  H      -4.164506      2.689449      4.001345
97
Coordinates from ORCA-job orca E -6651.809417747080
  N      -2.235995      3.184331      5.821720
  Mo     -2.441640      1.203429      5.518690
  N      -2.950233      0.217599      7.137665
  C      -2.048847      0.008141      8.263000
  C      -1.064286      1.155527      8.342733
  N      -0.555916      1.473153      6.989835
  C      -0.066734      2.875483      6.884383
  C      -0.843969      3.586351      5.765791
  C       0.441027      0.493768      6.507324
  C       0.457152      0.553513      4.992844
  N      -0.919090      0.447051      4.505692
  H      -0.424676      3.312590      4.785508
  H      -0.721275      4.680386      5.851941
  H       1.018846      2.890455      6.701448
  H      -0.245140      3.377997      7.844923
  H       1.071899     -0.274140      4.604971
  H       0.933526      1.492086      4.647416
  H       0.115657     -0.508140      6.820484
  H       1.434535      0.694599      6.947701
  H      -2.605895     -0.038638      9.215683
  H      -1.531848     -0.967358      8.161660
  H      -1.595569      2.046680      8.701875
  H      -0.235821      0.937891      9.041152
  C      -3.081492      3.918470      6.742848
  C      -3.334744      5.373350      6.367594
  O      -4.167595      5.443994      5.184828
  C      -3.580428      5.776798      4.024647
  O      -2.413018      6.096316      3.875475
  C      -4.595866      5.725252      2.908422
  N      -5.439282      4.704924      2.936285
  C      -6.369623      4.651261      1.946970
  N      -6.544515      5.518795      0.969113
  C      -5.676293      6.571051      0.923931
  C      -5.811849      7.532041     -0.108375
  C      -4.945252      8.602062     -0.172044
  C      -3.916628      8.756873      0.788970
  C      -3.758251      7.839508      1.806462
  C      -4.632015      6.725870      1.894527
  C      -1.106612     -0.476339      3.384213
  C      -2.005619      0.075550      2.240790
  O      -2.927012      1.081300      2.626691
  C      -3.979698      0.662437      3.618016
  O      -3.457207     -0.289227      4.441459
  C      -5.245606      0.206982      2.870648
  N      -5.901289     -0.779410      3.467863
  C      -7.071014     -1.189119      2.917246
  N      -7.660414     -0.716546      1.835924
  C      -6.996454      0.288920      1.188560
  C      -7.573453      0.823867      0.010127
  C      -6.930447      1.825293     -0.685663
  C      -5.692941      2.329273     -0.225710
  C      -5.114210      1.839673      0.927471
  C      -5.746677      0.805342      1.667703
  C      -4.200996     -0.529390      7.250306
  C      -5.216630      0.168136      8.146859
  O      -5.614530      1.448250      7.590189
  C      -6.689288      1.424515      6.776926
  O      -7.333810      0.423481      6.515896
  C      -7.052308      2.806616      6.282060
  N      -6.617529      3.828833      7.006791
  C      -7.036591      5.066943      6.643576
  N      -7.868794      5.379089      5.670622
  C      -8.315896      4.342422      4.903574
  C      -9.205834      4.620727      3.836758
  C      -9.649217      3.599501      3.024679
  C      -9.209930      2.271191      3.237133
  C      -8.354570      1.966302      4.275949
  C      -7.903009      2.989325      5.148314
  H      -2.650981      3.941292      7.770350
  H      -4.050129      3.406913      6.832003
  H      -2.406202      5.929888      6.184341
  H      -3.912420      5.868044      7.160259
  H      -7.044343      3.794372      1.981077
  H      -6.613952      7.392596     -0.834268
  H      -5.050626      9.340578     -0.968737
  H      -3.243125      9.612553      0.721176
  H      -2.959748      7.952532      2.538059
  H      -1.539624     -1.419151      3.751720
  H      -0.119859     -0.707177      2.947794
  H      -2.513021     -0.779617      1.756799
  H      -1.376974      0.569673      1.484482
  H      -7.580675     -2.002688      3.444194
  H      -8.527935      0.410917     -0.319683
  H      -7.376895      2.234509     -1.593667
  H      -5.198111      3.127216     -0.781451
  H      -4.163659      2.232360      1.279832
  H      -4.622001     -0.670283      6.246423
  H      -4.011605     -1.533884      7.677253
  H      -6.104094     -0.466171      8.274793
  H      -4.795259      0.420381      9.129433
  H      -6.646507      5.892552      7.246992
  H      -9.503704      5.657772      3.678150
  H     -10.327099      3.815903      2.197192
  H      -9.545509      1.476422      2.569669
  H      -8.028037      0.943670      4.442785
  N      -4.149408      1.784483      4.495332
  H      -4.189510      2.692973      4.020398
97
Coordinates from ORCA-job orca E -6651.809440461151
  N      -2.241497      3.185647      5.818003
  Mo     -2.447377      1.203726      5.519494
  N      -2.949999      0.222119      7.142579
  C      -2.043954      0.013562      8.264183
  C      -1.058492      1.160669      8.338944
  N      -0.556121      1.476915      6.983371
  C      -0.068335      2.879339      6.873201
  C      -0.849420      3.586483      5.755033
  C       0.439567      0.497797      6.498175
  C       0.449550      0.555867      4.983567
  N      -0.928350      0.446426      4.501740
  H      -0.434245      3.307871      4.774343
  H      -0.726047      4.680712      5.835164
  H       1.016667      2.894710      6.686730
  H      -0.243714      3.384669      7.832844
  H       1.064354     -0.271197      4.594505
  H       0.923265      1.494761      4.635313
  H       0.116373     -0.504076      6.813846
  H       1.434726      0.699720      6.934310
  H      -2.597079     -0.032453      9.219235
  H      -1.527489     -0.962070      8.161476
  H      -1.587645      2.052223      8.700227
  H      -0.227025      0.942895      9.033716
  C      -3.081102      3.919808      6.743818
  C      -3.331171      5.377041      6.375771
  O      -4.160605      5.455606      5.191394
  C      -3.568845      5.784736      4.032676
  O      -2.400398      6.101795      3.886606
  C      -4.581882      5.735134      2.913768
  N      -5.428653      4.717689      2.942278
  C      -6.359201      4.665388      1.953293
  N      -6.533160      5.533725      0.975879
  C      -5.661559      6.583390      0.929811
  C      -5.796439      7.546003     -0.100942
  C      -4.926562      8.613475     -0.165043
  C      -3.895511      8.764138      0.793826
  C      -3.738034      7.845464      1.810358
  C      -4.615375      6.734813      1.899049
  C      -1.117647     -0.477673      3.381434
  C      -2.023626      0.072328      2.242246
  O      -2.938537      1.081808      2.633337
  C      -3.989422      0.661085      3.624479
  O      -3.464052     -0.289780      4.447875
  C      -5.253717      0.201592      2.876799
  N      -5.903675     -0.791162      3.469368
  C      -7.070340     -1.205558      2.915911
  N      -7.660339     -0.733889      1.834344
  C      -7.002372      0.278619      1.192126
  C      -7.581002      0.814927      0.014985
  C      -6.944601      1.825139     -0.673984
  C      -5.712227      2.336810     -0.208785
  C      -5.132093      1.846064      0.943056
  C      -5.757456      0.802231      1.676119
  C      -4.200659     -0.524164      7.261332
  C      -5.214660      0.177450      8.157016
  O      -5.616274      1.454652      7.596799
  C      -6.681197      1.421124      6.770769
  O      -7.315000      0.414248      6.506479
  C      -7.052659      2.800308      6.273878
  N      -6.628535      3.826104      6.999997
  C      -7.053215      5.061279      6.633771
  N      -7.882111      5.367509      5.656085
  C      -8.318866      4.327396      4.887895
  C      -9.205207      4.599812      3.816543
  C      -9.639818      3.575312      3.003680
  C      -9.195182      2.249654      3.220701
  C      -8.342507      1.950590      4.263399
  C      -7.899146      2.976897      5.135948
  H      -2.648138      3.938527      7.770599
  H      -4.051235      3.411704      6.833640
  H      -2.402596      5.935697      6.199313
  H      -3.911442      5.865609      7.170256
  H      -7.036454      3.810534      1.989487
  H      -6.600243      7.410273     -0.825641
  H      -5.031494      9.353499     -0.960401
  H      -3.219440      9.617754      0.725250
  H      -2.938254      7.954764      2.541132
  H      -1.546077     -1.422075      3.750508
  H      -0.131940     -0.705250      2.941083
  H      -2.538381     -0.782326      1.765419
  H      -1.399190      0.561692      1.479442
  H      -7.577221     -2.022204      3.440738
  H      -8.531477      0.396252     -0.319309
  H      -7.392113      2.235326     -1.581063
  H      -5.223967      3.143132     -0.758114
  H      -4.185836      2.244561      1.300097
  H      -4.623917     -0.670042      6.258947
  H      -4.010391     -1.526633      7.692411
  H      -6.101218     -0.457107      8.290409
  H      -4.790706      0.434425      9.137225
  H      -6.671864      5.889680      7.238898
  H      -9.507458      5.635150      3.655097
  H     -10.314970      3.787261      2.172826
  H      -9.525707      1.451559      2.554661
  H      -8.011990      0.929861      4.433553
  N      -4.164158      1.782596      4.505885
  H      -4.204940      2.692440      4.033271
97
Coordinates from ORCA-job orca E -6651.809452228151
  N      -2.250232      3.188295      5.822510
  Mo     -2.449564      1.206564      5.517605
  N      -2.948891      0.220294      7.139044
  C      -2.041352      0.010512      8.259203
  C      -1.057665      1.158956      8.335878
  N      -0.557917      1.480703      6.980675
  C      -0.075017      2.885185      6.874130
  C      -0.859427      3.593123      5.758673
  C       0.440333      0.506708      6.490829
  C       0.448031      0.570052      4.976428
  N      -0.929829      0.455423      4.495941
  H      -0.444790      3.317291      4.776961
  H      -0.739293      4.687546      5.840080
  H       1.009679      2.904829      6.686072
  H      -0.250398      3.387123      7.835539
  H       1.066571     -0.252486      4.583725
  H       0.916656      1.512499      4.630983
  H       0.121162     -0.497368      6.803706
  H       1.435545      0.710470      6.926061
  H      -2.593689     -0.038707      9.214562
  H      -1.523351     -0.964033      8.153656
  H      -1.587675      2.048481      8.700873
  H      -0.224798      0.940400      9.028681
  C      -3.092991      3.917189      6.748734
  C      -3.345934      5.375912      6.387687
  O      -4.168876      5.458586      5.199210
  C      -3.569391      5.783885      4.043517
  O      -2.399794      6.099976      3.904214
  C      -4.575984      5.732823      2.918528
  N      -5.422922      4.715177      2.945009
  C      -6.350321      4.660905      1.953436
  N      -6.522074      5.528913      0.975140
  C      -5.649831      6.578224      0.930049
  C      -5.782618      7.540051     -0.101692
  C      -4.911984      8.607111     -0.165432
  C      -3.882632      8.758430      0.795014
  C      -3.727424      7.840992      1.813106
  C      -4.605491      6.730470      1.901401
  C      -1.116624     -0.471313      3.377514
  C      -2.025362      0.071199      2.237150
  O      -2.943244      1.080039      2.622955
  C      -3.988703      0.663144      3.618887
  O      -3.462281     -0.286179      4.444756
  C      -5.255281      0.202274      2.876719
  N      -5.906803     -0.787031      3.472660
  C      -7.076419     -1.197326      2.922326
  N      -7.665901     -0.727593      1.839775
  C      -7.005602      0.280547      1.193645
  C      -7.582748      0.814301      0.014598
  C      -6.943241      1.820164     -0.677808
  C      -5.709353      2.330033     -0.214387
  C      -5.130883      1.841955      0.939335
  C      -5.759135      0.802076      1.675524
  C      -4.198955     -0.526692      7.259466
  C      -5.211989      0.176147      8.155590
  O      -5.613313      1.453569      7.596124
  C      -6.680164      1.420735      6.772691
  O      -7.316309      0.414533      6.511602
  C      -7.048269      2.799482      6.272038
  N      -6.614494      3.826627      6.990613
  C      -7.034493      5.062327      6.620639
  N      -7.867004      5.368204      5.645865
  C      -8.313668      4.326611      4.885431
  C      -9.204377      4.598685      3.817665
  C      -9.649503      3.572568      3.012327
  C      -9.211580      2.245475      3.234139
  C      -8.354771      1.946866      4.273584
  C      -7.900090      2.975059      5.138009
  H      -2.663842      3.932590      7.777305
  H      -4.062830      3.407242      6.832385
  H      -2.419425      5.941090      6.221221
  H      -3.933441      5.855419      7.182260
  H      -7.025912      3.804736      1.987933
  H      -6.585172      7.404342     -0.827761
  H      -5.015203      9.346431     -0.961659
  H      -3.206324      9.611909      0.726765
  H      -2.929960      7.951392      2.546211
  H      -1.540096     -1.417103      3.748802
  H      -0.130263     -0.695259      2.936628
  H      -2.538602     -0.787291      1.765587
  H      -1.403212      0.558219      1.471029
  H      -7.585784     -2.010016      3.450091
  H      -8.534380      0.397126     -0.318828
  H      -7.389221      2.228228     -1.586607
  H      -5.219410      3.133728     -0.766000
  H      -4.182879      2.238441      1.294252
  H      -4.623486     -0.673986      6.257745
  H      -4.007615     -1.528351      7.691648
  H      -6.099191     -0.457379      8.289942
  H      -4.786684      0.432890      9.135286
  H      -6.647124      5.891429      7.220878
  H      -9.501670      5.634893      3.652681
  H     -10.327954      3.784290      2.184130
  H      -9.550689      1.445706      2.574498
  H      -8.029555      0.924927      4.447414
  N      -4.163580      1.784604      4.499697
  H      -4.211498      2.694659      4.029061
97
Coordinates from ORCA-job orca E -6651.809460991697
  N      -2.248839      3.192608      5.820828
  Mo     -2.449874      1.210678      5.516254
  N      -2.949527      0.223210      7.137232
  C      -2.040979      0.011161      8.256224
  C      -1.056636      1.158996      8.333954
  N      -0.557805      1.482356      6.978879
  C      -0.074607      2.886861      6.873564
  C      -0.857377      3.595373      5.757445
  C       0.439802      0.508383      6.487573
  C       0.446461      0.571784      4.973124
  N      -0.931882      0.458079      4.493858
  H      -0.442948      3.318419      4.776004
  H      -0.735884      4.689745      5.837960
  H       1.010493      2.906704      6.687588
  H      -0.251935      3.388153      7.834917
  H       1.063947     -0.251365      4.579965
  H       0.915513      1.513767      4.627104
  H       0.120600     -0.495682      6.800410
  H       1.435415      0.711764      6.922060
  H      -2.592507     -0.039318      9.211969
  H      -1.523485     -0.963456      8.148766
  H      -1.585793      2.048308      8.700660
  H      -0.223334      0.938833      9.025718
  C      -3.088712      3.919178      6.751660
  C      -3.341565      5.379552      6.395635
  O      -4.165854      5.466484      5.208405
  C      -3.566319      5.786188      4.051188
  O      -2.395300      6.096446      3.909698
  C      -4.573942      5.734719      2.927213
  N      -5.424209      4.719912      2.957840
  C      -6.352524      4.665513      1.967261
  N      -6.521373      5.529513      0.985062
  C      -5.645890      6.575595      0.935468
  C      -5.776042      7.533030     -0.100653
  C      -4.902513      8.597238     -0.169382
  C      -3.872366      8.749505      0.790008
  C      -3.719137      7.835983      1.811881
  C      -4.600607      6.728416      1.905787
  C      -1.120507     -0.468203      3.375320
  C      -2.029214      0.075896      2.235624
  O      -2.945820      1.085486      2.622609
  C      -3.991269      0.669232      3.618828
  O      -3.464767     -0.280336      4.444259
  C      -5.257859      0.206605      2.877410
  N      -5.906645     -0.784760      3.473129
  C      -7.074293     -1.199549      2.921718
  N      -7.663562     -0.732897      1.837679
  C      -7.006078      0.277492      1.191849
  C      -7.582488      0.807249      0.010585
  C      -6.946126      1.815553     -0.681064
  C      -5.716249      2.332155     -0.214665
  C      -5.137910      1.847091      0.940361
  C      -5.762700      0.804550      1.675749
  C      -4.199064     -0.524576      7.257613
  C      -5.212133      0.176808      8.154823
  O      -5.615361      1.453749      7.595832
  C      -6.683078      1.419963      6.773572
  O      -7.319953      0.413650      6.514493
  C      -7.053310      2.798300      6.273501
  N      -6.622861      3.825770      6.993595
  C      -7.045497      5.060793      6.624311
  N      -7.877300      5.365597      5.648615
  C      -8.320171      4.323652      4.886347
  C      -9.209071      4.594737      3.816857
  C      -9.649245      3.568566      3.008875
  C      -9.208103      2.242330      3.229754
  C      -8.353478      1.944536      4.271240
  C      -7.904009      2.972838      5.138415
  H      -2.657508      3.930568      7.779361
  H      -4.059046      3.409978      6.835370
  H      -2.414894      5.944944      6.230709
  H      -3.928338      5.856627      7.192247
  H      -7.030430      3.811388      2.004890
  H      -6.579290      7.396478     -0.825795
  H      -5.003637      9.333273     -0.968908
  H      -3.193407      9.600536      0.717746
  H      -2.920638      7.947096      2.543793
  H      -1.545428     -1.413204      3.746746
  H      -0.134680     -0.693830      2.933999
  H      -2.543299     -0.781778      1.763293
  H      -1.406889      0.563055      1.469795
  H      -7.581180     -2.014437      3.449023
  H      -8.530957      0.385189     -0.325018
  H      -7.391685      2.220491     -1.591471
  H      -5.228773      3.137735     -0.765737
  H      -4.192333      2.248219      1.296469
  H      -4.624188     -0.671628      6.256174
  H      -4.006590     -1.526218      7.689285
  H      -6.098500     -0.457795      8.289466
  H      -4.786320      0.433635      9.134281
  H      -6.660638      5.890286      7.225637
  H      -9.508785      5.630370      3.652655
  H     -10.326003      3.779623      2.179128
  H      -9.542247      1.443070      2.566975
  H      -8.025506      0.923300      4.444417
  N      -4.163552      1.790837      4.497713
  H      -4.209342      2.699171      4.023163
97
Coordinates from ORCA-job orca E -6651.809463680936
  N      -2.253930      3.195327      5.820085
  Mo     -2.451328      1.212757      5.515192
  N      -2.948572      0.223486      7.135573
  C      -2.039594      0.012838      8.254572
  C      -1.057165      1.162377      8.332480
  N      -0.559560      1.487380      6.977303
  C      -0.078870      2.892748      6.872537
  C      -0.862954      3.600011      5.756790
  C       0.439388      0.515286      6.484824
  C       0.445882      0.580325      4.970420
  N      -0.932438      0.464751      4.491152
  H      -0.448380      3.323629      4.775252
  H      -0.743343      4.694639      5.836909
  H       1.006202      2.914797      6.686597
  H      -0.257170      3.393238      7.834127
  H       1.064787     -0.241184      4.576128
  H       0.913245      1.523526      4.625561
  H       0.121473     -0.489532      6.796568
  H       1.434747      0.719490      6.919534
  H      -2.591142     -0.038936      9.210228
  H      -1.520267     -0.960762      8.146817
  H      -1.587562      2.050633      8.699947
  H      -0.223113      0.943142      9.023639
  C      -3.094376      3.919821      6.751818
  C      -3.347503      5.381063      6.398879
  O      -4.169591      5.471427      5.210474
  C      -3.566110      5.786516      4.054149
  O      -2.393611      6.092150      3.914765
  C      -4.571269      5.737338      2.928087
  N      -5.425245      4.725639      2.957134
  C      -6.350831      4.673890      1.963764
  N      -6.514456      5.538560      0.981230
  C      -5.634509      6.580920      0.933081
  C      -5.757197      7.537887     -0.104394
  C      -4.877698      8.597269     -0.172389
  C      -3.848509      8.744850      0.788851
  C      -3.702656      7.831711      1.812079
  C      -4.590784      6.729613      1.905527
  C      -1.120158     -0.461598      3.372497
  C      -2.029817      0.081669      2.233172
  O      -2.949953      1.088052      2.620763
  C      -3.992830      0.668926      3.617530
  O      -3.462547     -0.279478      4.442320
  C      -5.258567      0.201449      2.877245
  N      -5.902061     -0.793013      3.473672
  C      -7.069053     -1.212692      2.924503
  N      -7.662802     -0.747529      1.842377
  C      -7.011130      0.266220      1.195803
  C      -7.593287      0.794761      0.016872
  C      -6.963772      1.807110     -0.675147
  C      -5.735348      2.329272     -0.211139
  C      -5.151310      1.845147      0.941456
  C      -5.768806      0.798388      1.677092
  C      -4.196409     -0.527364      7.254764
  C      -5.211416      0.170565      8.152339
  O      -5.616539      1.447842      7.595405
  C      -6.684039      1.414851      6.772668
  O      -7.317380      0.407835      6.507579
  C      -7.055412      2.793997      6.275615
  N      -6.627443      3.820005      6.999251
  C      -7.051506      5.055450      6.633032
  N      -7.881391      5.362059      5.656297
  C      -8.321883      4.321664      4.890547
  C      -9.209070      4.594735      3.820146
  C      -9.647893      3.570151      3.009498
  C      -9.206834      2.243562      3.228342
  C      -8.353304      1.943885      4.270195
  C      -7.905189      2.970532      5.140089
  H      -2.663837      3.929589      7.779779
  H      -4.064818      3.410516      6.833951
  H      -2.421030      5.947932      6.237846
  H      -3.936453      5.855128      7.195697
  H      -7.031918      3.822083      1.999879
  H      -6.559304      7.404771     -0.831431
  H      -4.972918      9.332803     -0.973099
  H      -3.164358      9.591718      0.716725
  H      -2.904622      7.938136      2.545281
  H      -1.543607     -1.407294      3.743786
  H      -0.134230     -0.685711      2.930630
  H      -2.540848     -0.776827      1.759004
  H      -1.408457      0.571977      1.468556
  H      -7.571881     -2.029464      3.452977
  H      -8.540896      0.369084     -0.316501
  H      -7.413854      2.211165     -1.583718
  H      -5.253354      3.138100     -0.762296
  H      -4.207215      2.251172      1.295687
  H      -4.620693     -0.674435      6.253023
  H      -4.001711     -1.528905      7.685752
  H      -6.096583     -0.466021      8.285346
  H      -4.786618      0.426349      9.132539
  H      -6.668316      5.883820      7.236983
  H      -9.508972      5.630604      3.657780
  H     -10.323479      3.782801      2.179207
  H      -9.539886      1.445537      2.563487
  H      -8.025503      0.922416      4.441853
  N      -4.166710      1.789944      4.497711
  H      -4.206510      2.699828      4.025262
97
Coordinates from ORCA-job orca E -6651.809466818407
  N      -2.251837      3.194896      5.819833
  Mo     -2.450702      1.212135      5.515510
  N      -2.949357      0.223779      7.135986
  C      -2.041266      0.013201      8.255736
  C      -1.057525      1.161657      8.333130
  N      -0.559467      1.485361      6.977787
  C      -0.076943      2.890088      6.872236
  C      -0.860294      3.597808      5.756270
  C       0.438268      0.511691      6.485947
  C       0.446178      0.577174      4.971588
  N      -0.932050      0.463988      4.491224
  H      -0.446248      3.320328      4.774823
  H      -0.739502      4.692344      5.835644
  H       1.008097      2.910702      6.685945
  H      -0.254245      3.391175      7.833707
  H       1.064090     -0.245142      4.577482
  H       0.915170      1.519780      4.627279
  H       0.118034     -0.492660      6.796839
  H       1.433524      0.713848      6.921853
  H      -2.593501     -0.037009      9.211082
  H      -1.523022     -0.961116      8.149303
  H      -1.586753      2.050775      8.700181
  H      -0.223740      0.941686      9.024381
  C      -3.090663      3.919716      6.752769
  C      -3.344094      5.380951      6.399664
  O      -4.166542      5.470011      5.211578
  C      -3.564382      5.787304      4.055106
  O      -2.393184      6.097838      3.915585
  C      -4.569842      5.734979      2.929561
  N      -5.420629      4.720531      2.959366
  C      -6.347408      4.665985      1.967307
  N      -6.514932      5.530309      0.985106
  C      -5.638072      6.575230      0.935855
  C      -5.764992      7.531695     -0.101609
  C      -4.888947      8.593816     -0.170854
  C      -3.859235      8.744901      0.789314
  C      -3.709438      7.832574      1.812651
  C      -4.593765      6.727402      1.907205
  C      -1.120281     -0.460863      3.371437
  C      -2.029434      0.084753      2.232916
  O      -2.949976      1.090227      2.622131
  C      -3.992727      0.669620      3.618469
  O      -3.462549     -0.279670      4.442464
  C      -5.258466      0.203123      2.877617
  N      -5.904437     -0.789343      3.474562
  C      -7.072113     -1.206803      2.925082
  N      -7.664192     -0.741252      1.842221
  C      -7.009704      0.270217      1.194984
  C      -7.590062      0.799206      0.015402
  C      -6.958044      1.809928     -0.676786
  C      -5.728771      2.329746     -0.212391
  C      -5.146410      1.844962      0.940809
  C      -5.766567      0.800034      1.676650
  C      -4.197610     -0.526496      7.254867
  C      -5.212578      0.172460      8.151738
  O      -5.616261      1.449755      7.594065
  C      -6.683703      1.416916      6.771334
  O      -7.318581      0.410335      6.508290
  C      -7.054255      2.795832      6.273179
  N      -6.625210      3.822281      6.995549
  C      -7.048537      5.057644      6.628287
  N      -7.878774      5.363874      5.651713
  C      -8.320346      4.322976      4.887246
  C      -9.207762      4.595644      3.816917
  C      -9.647563      3.570631      3.007361
  C      -9.207596      2.243872      3.227548
  C      -8.354169      1.944540      4.269539
  C      -7.904603      2.971794      5.138022
  H      -2.658656      3.929516      7.780077
  H      -4.061278      3.410979      6.836053
  H      -2.417863      5.948110      6.238286
  H      -3.932925      5.854960      7.196613
  H      -7.026273      3.812514      2.004800
  H      -6.567481      7.395948     -0.827739
  H      -4.987353      9.328916     -0.971575
  H      -3.177885      9.593960      0.716356
  H      -2.911139      7.941647      2.545146
  H      -1.544486     -1.406681      3.741566
  H      -0.134570     -0.685154      2.929199
  H      -2.540083     -0.772818      1.756693
  H      -1.407832      0.576897      1.469662
  H      -7.577280     -2.021592      3.454189
  H      -8.538416      0.375394     -0.318344
  H      -7.406719      2.214320     -1.585910
  H      -5.244849      3.137418     -0.763526
  H      -4.201678      2.249355      1.295340
  H      -4.621650     -0.673516      6.253004
  H      -4.003479     -1.527914      7.686381
  H      -6.098306     -0.463487      8.284343
  H      -4.788294      0.428071      9.132195
  H      -6.664821      5.886324      7.231483
  H      -9.506892      5.631616      3.653754
  H     -10.323301      3.782939      2.177108
  H      -9.541780      1.445520      2.563663
  H      -8.027404      0.922972      4.442642
  N      -4.167053      1.790071      4.499451
  H      -4.209499      2.699934      4.027259
97
Coordinates from ORCA-job orca E -6651.809467785640
  N      -2.253893      3.195560      5.819718
  Mo     -2.451166      1.212389      5.514844
  N      -2.949471      0.223722      7.135271
  C      -2.041017      0.013153      8.254760
  C      -1.057703      1.161946      8.332248
  N      -0.560225      1.486529      6.976897
  C      -0.078661      2.891670      6.871807
  C      -0.862551      3.599217      5.756189
  C       0.438130      0.513792      6.484532
  C       0.445941      0.580040      4.970224
  N      -0.932233      0.465627      4.489905
  H      -0.448541      3.322230      4.774579
  H      -0.742420      4.693826      5.835699
  H       1.006347      2.913120      6.685424
  H      -0.256184      3.392183      7.833534
  H       1.064682     -0.241416      4.575652
  H       0.913795      1.523327      4.626270
  H       0.118416     -0.490935      6.794770
  H       1.433226      0.716320      6.920630
  H      -2.593056     -0.037415      9.210199
  H      -1.522520     -0.960991      8.148020
  H      -1.587095      2.050714      8.699880
  H      -0.223588      0.941959      9.023091
  C      -3.093031      3.919265      6.753149
  C      -3.346963      5.380822      6.401218
  O      -4.168122      5.470869      5.212412
  C      -3.564445      5.788234      4.056670
  O      -2.392941      6.098309      3.918737
  C      -4.568474      5.736270      2.929832
  N      -5.420035      4.722414      2.959050
  C      -6.346213      4.668442      1.966461
  N      -6.512472      5.532857      0.984118
  C      -5.634802      6.577090      0.935343
  C      -5.760777      7.533729     -0.102121
  C      -4.884217      8.595392     -0.170949
  C      -3.855033      8.746006      0.789880
  C      -3.706260      7.833714      1.813353
  C      -4.591047      6.728763      1.907425
  C      -1.119688     -0.460811      3.371250
  C      -2.029448      0.082194      2.232113
  O      -2.950564      1.087802      2.619697
  C      -3.992466      0.668958      3.617206
  O      -3.462397     -0.279596      4.442315
  C      -5.258696      0.201536      2.877785
  N      -5.903325     -0.791607      3.474915
  C      -7.071083     -1.209872      2.926118
  N      -7.664419     -0.744389      1.843935
  C      -7.011124      0.267674      1.196352
  C      -7.592688      0.796430      0.017281
  C      -6.961519      1.807266     -0.675570
  C      -5.731906      2.327276     -0.212373
  C      -5.148505      1.842800      0.940466
  C      -5.767876      0.798007      1.677046
  C      -4.197508     -0.526920      7.254603
  C      -5.212273      0.171906      8.151942
  O      -5.616234      1.449237      7.594609
  C      -6.683472      1.416432      6.771653
  O      -7.318599      0.409932      6.508919
  C      -7.054158      2.795457      6.273867
  N      -6.624823      3.821793      6.996232
  C      -7.047958      5.057251      6.629105
  N      -7.878487      5.363675      5.652830
  C      -8.320033      4.322940      4.888121
  C      -9.207363      4.595874      3.817766
  C      -9.646666      3.571157      3.007591
  C      -9.206306      2.244403      3.227193
  C      -8.353159      1.944812      4.269301
  C      -7.904211      2.971721      5.138522
  H      -2.661147      3.928466      7.780511
  H      -4.063553      3.410273      6.835755
  H      -2.420852      5.948703      6.241622
  H      -3.936920      5.853527      7.198093
  H      -7.025632      3.815426      2.003525
  H      -6.562995      7.398391     -0.828633
  H      -4.981827      9.330558     -0.971706
  H      -3.173278      9.594783      0.717368
  H      -2.908487      7.942636      2.546417
  H      -1.542925     -1.406562      3.742669
  H      -0.133820     -0.684694      2.929151
  H      -2.539584     -0.776586      1.757510
  H      -1.408459      0.573561      1.467871
  H      -7.574762     -2.025721      3.454967
  H      -8.541125      0.372263     -0.315791
  H      -7.411083      2.211438     -1.584351
  H      -5.248511      3.134878     -0.764058
  H      -4.203449      2.247489      1.293849
  H      -4.621980     -0.673915      6.252913
  H      -4.002882     -1.528244      7.686104
  H      -6.097890     -0.464168      8.284692
  H      -4.787723      0.427408      9.132295
  H      -6.664368      5.885805      7.232556
  H      -9.506697      5.631871      3.655118
  H     -10.322342      3.783642      2.177331
  H      -9.539978      1.446349      2.562705
  H      -8.026198      0.923267      4.442137
  N      -4.167032      1.789948      4.497444
  H      -4.212668      2.699015      4.024196
97
Coordinates from ORCA-job orca E -6651.809468635167
  N      -2.253473      3.195948      5.819695
  Mo     -2.450597      1.212488      5.514860
  N      -2.949500      0.223519      7.134883
  C      -2.041290      0.012715      8.254559
  C      -1.057983      1.161482      8.332531
  N      -0.560311      1.486516      6.977345
  C      -0.078672      2.891704      6.872808
  C      -0.862055      3.599514      5.757036
  C       0.438152      0.513893      6.484841
  C       0.446506      0.580991      4.970554
  N      -0.931564      0.466545      4.489744
  H      -0.447637      3.322803      4.775522
  H      -0.741974      4.694119      5.836837
  H       1.006428      2.913212      6.686961
  H      -0.256643      3.391896      7.834617
  H       1.065562     -0.240027      4.575594
  H       0.914098      1.524626      4.627298
  H       0.118058     -0.490971      6.794246
  H       1.433055      0.715992      6.921569
  H      -2.593578     -0.038016      9.209843
  H      -1.522794     -0.961417      8.147766
  H      -1.587367      2.050156      8.700391
  H      -0.223961      0.941192      9.023386
  C      -3.092887      3.919256      6.753167
  C      -3.347427      5.380742      6.401131
  O      -4.168686      5.470432      5.212427
  C      -3.565104      5.787281      4.056459
  O      -2.393572      6.097185      3.918345
  C      -4.569275      5.735179      2.929751
  N      -5.421077      4.721523      2.959324
  C      -6.347316      4.667454      1.966816
  N      -6.513502      5.531677      0.984281
  C      -5.635565      6.575647      0.935107
  C      -5.761393      7.531973     -0.102690
  C      -4.884475      8.593280     -0.172115
  C      -3.855017      8.743846      0.788461
  C      -3.706378      7.831890      1.812227
  C      -4.591579      6.727291      1.906956
  C      -1.118917     -0.460562      3.371570
  C      -2.028341      0.082058      2.232016
  O      -2.949780      1.087668      2.618987
  C      -3.991472      0.669393      3.616516
  O      -3.461754     -0.279136      4.441981
  C      -5.257953      0.202182      2.877306
  N      -5.902768     -0.790801      3.474460
  C      -7.070851     -1.208592      2.925934
  N      -7.664508     -0.742531      1.844211
  C      -7.011044      0.269418      1.196562
  C      -7.592927      0.798630      0.017878
  C      -6.961485      1.809099     -0.675302
  C      -5.731306      2.328266     -0.212711
  C      -5.147671      1.843412      0.939882
  C      -5.767284      0.799002      1.676755
  C      -4.197529     -0.527256      7.253703
  C      -5.212485      0.171199      8.151136
  O      -5.616265      1.448705      7.594123
  C      -6.683845      1.416339      6.771600
  O      -7.319257      0.410028      6.508803
  C      -7.054339      2.795510      6.274087
  N      -6.624653      3.821680      6.996479
  C      -7.047811      5.057228      6.629690
  N      -7.878533      5.363911      5.653655
  C      -8.320375      4.323348      4.888889
  C      -9.207985      4.596527      3.818815
  C      -9.647667      3.571971      3.008677
  C      -9.207474      2.245104      3.228019
  C      -8.354075      1.945275      4.269832
  C      -7.904698      2.972040      5.139024
  H      -2.660927      3.928753      7.780489
  H      -4.063268      3.409989      6.835796
  H      -2.421489      5.948908      6.241540
  H      -3.937504      5.853241      7.198046
  H      -7.026694      3.814391      2.003913
  H      -6.563801      7.396622     -0.828990
  H      -4.981958      9.328187     -0.973122
  H      -3.172939      9.592326      0.715499
  H      -2.908438      7.940728      2.545126
  H      -1.542462     -1.405971      3.743472
  H      -0.133028     -0.684890      2.929751
  H      -2.538089     -0.776921      1.757340
  H      -1.407199      0.573471      1.467930
  H      -7.574472     -2.024554      3.454665
  H      -8.541789      0.375092     -0.314789
  H      -7.411311      2.213595     -1.583805
  H      -5.247558      3.135510     -0.764614
  H      -4.202201      2.247650      1.292665
  H      -4.621806     -0.673753      6.251866
  H      -4.002910     -1.528718      7.684870
  H      -6.098097     -0.464970      8.283443
  H      -4.788165      0.426312      9.131689
  H      -6.663834      5.885683      7.233026
  H      -9.507189      5.632603      3.656425
  H     -10.323558      3.784625      2.178635
  H      -9.541458      1.447216      2.563500
  H      -8.027183      0.923673      4.442536
  N      -4.165783      1.790630      4.496524
  H      -4.208786      2.699812      4.023226
