87
Coordinates from ORCA-job orca E -5476.647691366232
  N      -3.933498     -3.483848      2.577994
  C      -3.931236     -4.091544      1.263170
  C      -3.146687     -5.396776      1.304936
  N      -3.596753     -6.170178      2.454900
  C      -4.817703     -6.921232      2.168230
  C      -5.693866     -6.964528      3.437297
  N      -5.909310     -5.631993      3.935428
  Mo     -4.003424     -4.796575      4.070249
  N      -2.045324     -5.191274      4.441631
  C      -1.472723     -6.269640      3.666370
  C      -2.554023     -7.061532      2.932879
  H      -0.925313     -6.990190      4.297777
  H      -0.738506     -5.884160      2.933056
  H      -3.014050     -7.763738      3.633213
  H      -2.112979     -7.642759      2.106507
  H      -6.624225     -7.501896      3.202651
  H      -5.179347     -7.573652      4.197291
  H      -5.372970     -6.396693      1.391911
  H      -4.585330     -7.933477      1.805566
  H      -3.476021     -3.456511      0.494990
  H      -4.966144     -4.290651      0.936951
  H      -2.095897     -5.144015      1.461664
  H      -3.245662     -5.967405      0.368801
  C      -1.818154      0.465840      1.368825
  C      -1.663338     -0.424959      2.339273
  C      -0.903496     -0.087349      3.588764
  C      -2.172736     -1.833155      2.225151
  C      -3.691114     -2.054431      2.542325
  C      -4.574595     -1.324313      1.509640
  C      -4.005080     -1.432129      3.902500
  C      -7.359542     -5.703910      6.838325
  C      -8.272348     -5.229439      5.998679
  C      -9.306964     -4.233325      6.431594
  C      -8.331735     -5.679969      4.571530
  C      -7.208906     -5.068909      3.649448
  C      -7.684414     -5.293918      2.190729
  C      -7.157817     -3.546834      3.830262
  C      -3.212855     -5.323093      8.360169
  C      -2.788174     -5.906102      7.241505
  C      -3.702922     -6.704248      6.371676
  C      -1.376365     -5.788679      6.766360
  C      -1.203233     -4.807489      5.550253
  C       0.303660     -4.780459      5.203526
  C      -1.552268     -3.390017      6.009042
  H      -1.446693      1.474327      1.456742
  H      -2.320686      0.228983      0.446344
  H      -1.476009     -0.343096      4.476819
  H      -0.653209      0.970827      3.620866
  H       0.024392     -0.660174      3.616267
  H      -1.632545     -2.485956      2.915267
  H      -1.987102     -2.188271      1.209206
  H      -4.496546     -0.250538      1.657512
  H      -5.613241     -1.617895      1.646161
  H      -4.289752     -1.542739      0.484025
  H      -5.066898     -1.520684      4.113643
  H      -3.439082     -1.945545      4.670125
  H      -3.746233     -0.376650      3.892004
  H      -6.659340     -6.457425      6.520840
  H      -7.301149     -5.383903      7.866680
  H     -10.284714     -4.716450      6.455380
  H      -9.369274     -3.403377      5.730863
  H      -9.092074     -3.847601      7.425732
  H      -8.233453     -6.767337      4.527563
  H      -9.301007     -5.411154      4.149769
  H      -7.788341     -6.346732      1.940253
  H      -6.980319     -4.831744      1.502782
  H      -8.654832     -4.823236      2.043530
  H      -8.019444     -3.078161      3.358095
  H      -7.150229     -3.260767      4.876766
  H      -6.242942     -3.197138      3.357439
  H      -4.225706     -5.436038      8.714252
  H      -2.556083     -4.740956      8.984430
  H      -3.906233     -6.127306      5.438262
  H      -3.232342     -7.646006      6.086467
  H      -4.638979     -6.921284      6.882173
  H      -0.734409     -5.439436      7.576402
  H      -1.020226     -6.774945      6.456522
  H       0.719664     -5.774886      5.061915
  H       0.852040     -4.301057      6.011451
  H       0.461737     -4.205649      4.293283
  H      -2.622459     -3.300963      6.143086
  H      -1.048684     -3.155911      6.944375
  H      -1.230392     -2.680198      5.252453
  N      -4.807842     -3.324151      5.382415
  N      -5.279741     -2.460375      6.152178
  H      -4.764072     -1.606872      6.367090
  H      -6.193960     -2.584365      6.587379
87
Coordinates from ORCA-job orca E -5476.675514632137
  N      -3.919247     -3.397543      2.656215
  C      -3.915149     -3.986093      1.322822
  C      -3.134093     -5.282305      1.332558
  N      -3.594465     -6.089213      2.460325
  C      -4.821971     -6.838998      2.136268
  C      -5.700208     -6.925516      3.397202
  N      -5.929998     -5.603892      3.946977
  Mo     -4.024287     -4.765111      4.132285
  N      -2.062917     -5.180572      4.506523
  C      -1.475737     -6.234722      3.693639
  C      -2.546003     -7.001083      2.923251
  H      -0.933775     -6.978424      4.305150
  H      -0.731401     -5.822735      2.982708
  H      -3.013541     -7.728714      3.596568
  H      -2.096784     -7.555480      2.079544
  H      -6.628873     -7.461775      3.141395
  H      -5.182996     -7.560638      4.137955
  H      -5.375222     -6.290270      1.369981
  H      -4.580532     -7.840066      1.740446
  H      -3.449710     -3.335002      0.570217
  H      -4.951090     -4.172191      0.982260
  H      -2.080755     -5.033428      1.500838
  H      -3.227450     -5.831366      0.380460
  C      -1.709259      0.390320      1.059441
  C      -1.567308     -0.409184      2.119526
  C      -0.774836      0.025919      3.321767
  C      -2.126833     -1.807512      2.155672
  C      -3.648869     -1.950345      2.516708
  C      -4.546486     -1.308575      1.436912
  C      -3.907046     -1.152892      3.787807
  C      -7.390163     -5.809930      6.856869
  C      -8.325313     -5.353113      6.019784
  C      -9.411865     -4.419046      6.475792
  C      -8.355426     -5.763447      4.574005
  C      -7.262033     -5.072101      3.670018
  C      -7.714676     -5.280000      2.200239
  C      -7.302928     -3.553540      3.889164
  C      -3.260063     -5.466005      8.437752
  C      -2.824719     -6.006627      7.294834
  C      -3.739263     -6.773994      6.392283
  C      -1.406993     -5.866548      6.827309
  C      -1.224315     -4.836920      5.649609
  C       0.285096     -4.799097      5.310185
  C      -1.576159     -3.436962      6.165294
  H      -1.300117      1.396137      1.042180
  H      -2.238013      0.076153      0.165591
  H      -1.342993     -0.120391      4.244718
  H      -0.485995      1.077790      3.245614
  H       0.138247     -0.576993      3.398380
  H      -1.592333     -2.407263      2.902626
  H      -1.969500     -2.271902      1.174449
  H      -4.444033     -0.222148      1.473220
  H      -5.592284     -1.565690      1.629440
  H      -4.292857     -1.636318      0.425529
  H      -4.967579     -1.173853      4.028390
  H      -3.336412     -1.575111      4.609746
  H      -3.612958     -0.111602      3.624152
  H      -6.645974     -6.521548      6.520095
  H      -7.351538     -5.513223      7.901329
  H     -10.372792     -4.948389      6.477676
  H      -9.511614     -3.566411      5.796621
  H      -9.222237     -4.050814      7.487936
  H      -8.203941     -6.847524      4.497211
  H      -9.339820     -5.530179      4.152898
  H      -7.765739     -6.335262      1.918070
  H      -7.026505     -4.763461      1.525082
  H      -8.710773     -4.851084      2.058058
  H      -8.196217     -3.126807      3.420922
  H      -7.318522     -3.294339      4.945780
  H      -6.409826     -3.126575      3.431092
  H      -4.283719     -5.594194      8.779259
  H      -2.603025     -4.902105      9.091848
  H      -3.937013     -6.164446      5.476756
  H      -3.269541     -7.708886      6.066433
  H      -4.683651     -7.007194      6.888550
  H      -0.766287     -5.546705      7.656426
  H      -1.045404     -6.844460      6.479996
  H       0.702917     -5.793128      5.129517
  H       0.833319     -4.351317      6.143363
  H       0.450573     -4.184854      4.419581
  H      -2.654048     -3.348799      6.299039
  H      -1.074405     -3.241734      7.117452
  H      -1.247875     -2.691028      5.437376
  N      -4.755501     -3.398450      5.523001
  N      -5.195536     -2.570579      6.364018
  H      -4.657596     -1.731480      6.622528
  H      -6.107018     -2.703090      6.819335
87
Coordinates from ORCA-job orca E -5476.696002148584
  N      -3.927966     -3.394558      2.611677
  C      -3.922013     -4.011656      1.271601
  C      -3.139202     -5.304978      1.299645
  N      -3.603362     -6.106342      2.445931
  C      -4.842481     -6.867684      2.125129
  C      -5.711967     -6.934754      3.385444
  N      -5.939005     -5.593943      3.927587
  Mo     -4.040596     -4.745976      4.112508
  N      -2.073540     -5.167090      4.498618
  C      -1.480146     -6.238717      3.694624
  C      -2.545334     -7.017856      2.932671
  H      -0.939254     -6.975160      4.318289
  H      -0.729832     -5.836043      2.982268
  H      -3.018967     -7.737858      3.615001
  H      -2.094608     -7.585871      2.095554
  H      -6.643917     -7.475337      3.141821
  H      -5.192036     -7.565610      4.132476
  H      -5.394915     -6.325926      1.347454
  H      -4.595398     -7.874339      1.737950
  H      -3.452425     -3.376562      0.507903
  H      -4.959074     -4.201786      0.925406
  H      -2.081701     -5.055144      1.465194
  H      -3.229995     -5.871874      0.354757
  C      -1.654700      0.428060      1.080148
  C      -1.535720     -0.397897      2.133582
  C      -0.751436      0.003274      3.356939
  C      -2.116993     -1.792755      2.138884
  C      -3.648861     -1.931474      2.486547
  C      -4.547498     -1.264807      1.417602
  C      -3.915857     -1.162052      3.779441
  C      -7.395693     -5.840879      6.863555
  C      -8.339718     -5.383639      6.025428
  C      -9.438466     -4.463419      6.492157
  C      -8.365489     -5.778527      4.569025
  C      -7.288719     -5.065326      3.659507
  C      -7.742500     -5.273970      2.189261
  C      -7.348554     -3.546615      3.892521
  C      -3.260940     -5.434047      8.473421
  C      -2.825984     -5.982184      7.327006
  C      -3.748208     -6.767792      6.441899
  C      -1.409098     -5.830900      6.841336
  C      -1.228366     -4.808257      5.653954
  C       0.278576     -4.780124      5.301768
  C      -1.575959     -3.400024      6.157534
  H      -1.228685      1.435413      1.089425
  H      -2.180207      0.132581      0.167940
  H      -1.335343     -0.153972      4.276722
  H      -0.442073      1.057133      3.308211
  H       0.155479     -0.619745      3.439323
  H      -1.591929     -2.412929      2.882495
  H      -1.950106     -2.244535      1.148662
  H      -4.441962     -0.173741      1.477065
  H      -5.599517     -1.523940      1.610379
  H      -4.301129     -1.567734      0.391129
  H      -4.985054     -1.187441      4.019607
  H      -3.351190     -1.597892      4.610674
  H      -3.618767     -0.112785      3.637164
  H      -6.635102     -6.540417      6.516787
  H      -7.358189     -5.546522      7.917153
  H     -10.403488     -4.999181      6.485105
  H      -9.547299     -3.597209      5.820203
  H      -9.255530     -4.102031      7.514646
  H      -8.202802     -6.864664      4.477446
  H      -9.359811     -5.554640      4.151273
  H      -7.781229     -6.333837      1.898031
  H      -7.061481     -4.742930      1.507175
  H      -8.750424     -4.856105      2.053238
  H      -8.260394     -3.129958      3.436844
  H      -7.353700     -3.295721      4.958109
  H      -6.467343     -3.085909      3.429613
  H      -4.291910     -5.564587      8.817092
  H      -2.598429     -4.853534      9.121420
  H      -3.951029     -6.172469      5.515467
  H      -3.279608     -7.708110      6.111269
  H      -4.696635     -6.995212      6.941801
  H      -0.760147     -5.500655      7.666531
  H      -1.041585     -6.814821      6.498250
  H       0.694233     -5.782796      5.124321
  H       0.838416     -4.325828      6.131491
  H       0.442630     -4.169461      4.400146
  H      -2.659151     -3.301684      6.297395
  H      -1.064195     -3.196085      7.110146
  H      -1.248454     -2.655098      5.416546
  N      -4.665515     -3.439594      5.483529
  N      -5.072239     -2.604445      6.351563
  H      -4.518395     -1.765981      6.604968
  H      -5.974589     -2.726498      6.840463
87
Coordinates from ORCA-job orca E -5476.710786920544
  N      -3.951728     -3.395877      2.578654
  C      -3.942774     -4.024642      1.236780
  C      -3.147111     -5.310827      1.276931
  N      -3.610036     -6.111036      2.433834
  C      -4.849686     -6.885760      2.112577
  C      -5.716705     -6.944631      3.369773
  N      -5.943702     -5.593359      3.906252
  Mo     -4.067929     -4.726332      4.100213
  N      -2.093823     -5.145184      4.503295
  C      -1.492280     -6.223156      3.704449
  C      -2.545794     -7.014105      2.941156
  H      -0.952198     -6.952695      4.336999
  H      -0.737391     -5.821562      2.996772
  H      -3.025581     -7.730271      3.624221
  H      -2.089175     -7.587086      2.110581
  H      -6.648844     -7.488075      3.132224
  H      -5.198906     -7.569662      4.123783
  H      -5.397351     -6.349394      1.326138
  H      -4.591912     -7.892190      1.730578
  H      -3.474697     -3.390012      0.469522
  H      -4.978056     -4.220317      0.887455
  H      -2.090015     -5.056044      1.443882
  H      -3.230243     -5.889296      0.337775
  C      -1.649410      0.433074      1.100618
  C      -1.540253     -0.407391      2.146535
  C      -0.760147     -0.027329      3.379132
  C      -2.132673     -1.798750      2.132620
  C      -3.664515     -1.931990      2.474899
  C      -4.552930     -1.257030      1.406590
  C      -3.936163     -1.183225      3.780973
  C      -7.385922     -5.859556      6.843044
  C      -8.332217     -5.386804      6.013342
  C      -9.419689     -4.460465      6.494721
  C      -8.368111     -5.768565      4.551545
  C      -7.294944     -5.054656      3.642945
  C      -7.748146     -5.253405      2.173522
  C      -7.335558     -3.539203      3.895800
  C      -3.252072     -5.413279      8.509913
  C      -2.822969     -5.964768      7.360861
  C      -3.751075     -6.766012      6.496448
  C      -1.412582     -5.802877      6.853719
  C      -1.238737     -4.782654      5.665588
  C       0.261900     -4.762259      5.294470
  C      -1.573536     -3.374017      6.170599
  H      -1.215698      1.438393      1.126446
  H      -2.174211      0.148176      0.182641
  H      -1.349826     -0.192587      4.296155
  H      -0.439764      1.025298      3.348811
  H       0.141319     -0.660918      3.463784
  H      -1.612291     -2.431406      2.870588
  H      -1.963862     -2.241955      1.137621
  H      -4.445078     -0.164877      1.473571
  H      -5.607707     -1.515302      1.593874
  H      -4.303869     -1.551701      0.376306
  H      -5.008305     -1.209608      4.023265
  H      -3.377449     -1.626508      4.615430
  H      -3.636086     -0.131612      3.653949
  H      -6.630223     -6.559291      6.482992
  H      -7.336599     -5.569990      7.899289
  H     -10.394514     -4.981802      6.486331
  H      -9.524161     -3.584559      5.831784
  H      -9.230202     -4.108991      7.520910
  H      -8.215760     -6.855915      4.447147
  H      -9.365018     -5.535951      4.140307
  H      -7.792581     -6.312299      1.874450
  H      -7.064015     -4.722880      1.491321
  H      -8.755696     -4.829583      2.039301
  H      -8.248859     -3.108319      3.454278
  H      -7.325791     -3.301611      4.967841
  H      -6.455533     -3.069395      3.433917
  H      -4.282738     -5.549603      8.857920
  H      -2.586766     -4.819893      9.146224
  H      -3.964446     -6.185056      5.562102
  H      -3.282311     -7.706611      6.161375
  H      -4.696958     -6.992306      7.002500
  H      -0.753707     -5.467765      7.670949
  H      -1.043967     -6.788033      6.510272
  H       0.672119     -5.767650      5.111385
  H       0.836124     -4.310159      6.117735
  H       0.419397     -4.151196      4.390074
  H      -2.652575     -3.265969      6.325025
  H      -1.046676     -3.174068      7.117618
  H      -1.251448     -2.627342      5.425791
  N      -4.604718     -3.501792      5.432776
  N      -4.994832     -2.666079      6.323584
  H      -4.441310     -1.829001      6.572474
  H      -5.879518     -2.793597      6.835994
87
Coordinates from ORCA-job orca E -5476.718827557585
  N      -3.975933     -3.397234      2.547720
  C      -3.963119     -4.031483      1.209895
  C      -3.154128     -5.309794      1.260501
  N      -3.616954     -6.105339      2.421406
  C      -4.851059     -6.889854      2.098966
  C      -5.721375     -6.942941      3.352576
  N      -5.948490     -5.587899      3.878059
  Mo     -4.101390     -4.699641      4.092230
  N      -2.121976     -5.119593      4.516713
  C      -1.515272     -6.198429      3.721428
  C      -2.555074     -6.996976      2.950658
  H      -0.978637     -6.923834      4.360907
  H      -0.754720     -5.796376      3.021259
  H      -3.044494     -7.708918      3.630520
  H      -2.089034     -7.573622      2.128542
  H      -6.654370     -7.486650      3.118755
  H      -5.209274     -7.559900      4.115857
  H      -5.391596     -6.359143      1.304283
  H      -4.581838     -7.894867      1.722828
  H      -3.497584     -3.394337      0.442930
  H      -4.994709     -4.232873      0.857111
  H      -2.099198     -5.050596      1.430820
  H      -3.228353     -5.897061      0.326272
  C      -1.645764      0.424727      1.116740
  C      -1.541974     -0.429107      2.150200
  C      -0.759612     -0.072021      3.386251
  C      -2.147181     -1.814346      2.118356
  C      -3.676407     -1.939408      2.464567
  C      -4.558878     -1.249035      1.404656
  C      -3.940067     -1.213993      3.782962
  C      -7.361287     -5.886116      6.806903
  C      -8.312667     -5.398365      5.994228
  C      -9.386676     -4.470096      6.496771
  C      -8.363654     -5.762867      4.528724
  C      -7.298758     -5.041791      3.621328
  C      -7.752493     -5.230531      2.154249
  C      -7.326001     -3.531870      3.895229
  C      -3.231477     -5.392138      8.549145
  C      -2.817049     -5.949348      7.398246
  C      -3.752854     -6.763933      6.559467
  C      -1.417617     -5.779514      6.865412
  C      -1.256825     -4.759710      5.679647
  C       0.236720     -4.743139      5.286049
  C      -1.578027     -3.353051      6.190372
  H      -1.204426      1.424711      1.157297
  H      -2.173400      0.153171      0.198146
  H      -1.349611     -0.243703      4.301021
  H      -0.427478      0.976344      3.371960
  H       0.133448     -0.716700      3.467005
  H      -1.628337     -2.460950      2.844595
  H      -1.984873     -2.246978      1.118447
  H      -4.443635     -0.158501      1.478987
  H      -5.614614     -1.500126      1.591350
  H      -4.313898     -1.535795      0.372287
  H      -5.009418     -1.241975      4.037382
  H      -3.377319     -1.667730      4.607064
  H      -3.638283     -0.162058      3.671910
  H      -6.612281     -6.581190      6.427821
  H      -7.294014     -5.604544      7.863140
  H     -10.367641     -4.978009      6.488431
  H      -9.488988     -3.584595      5.847690
  H      -9.187303     -4.133342      7.525055
  H      -8.218963     -6.848854      4.408560
  H      -9.363579     -5.524759      4.129437
  H      -7.797744     -6.287042      1.849990
  H      -7.069143     -4.699117      1.473544
  H      -8.759609     -4.805858      2.021739
  H      -8.243313     -3.090115      3.475474
  H      -7.296089     -3.309653      4.969944
  H      -6.453676     -3.053280      3.429320
  H      -4.257542     -5.529951      8.906208
  H      -2.561639     -4.787025      9.167115
  H      -3.979247     -6.196477      5.617881
  H      -3.285823     -7.704817      6.223683
  H      -4.692849     -6.987282      7.076181
  H      -0.747085     -5.442271      7.671816
  H      -1.049498     -6.763237      6.519879
  H       0.642227     -5.747063      5.092919
  H       0.825496     -4.296524      6.101361
  H       0.383392     -4.128695      4.383425
  H      -2.648575     -3.239289      6.370011
  H      -1.031688     -3.158369      7.126049
  H      -1.269041     -2.604101      5.443626
  N      -4.575121     -3.539300      5.396626
  N      -4.960955     -2.702760      6.305159
  H      -4.421059     -1.860748      6.538906
  H      -5.821478     -2.852418      6.839665
87
Coordinates from ORCA-job orca E -5476.727807513739
  N      -3.989385     -3.397665      2.524920
  C      -3.973007     -4.032343      1.192458
  C      -3.152643     -5.303830      1.249536
  N      -3.618046     -6.095146      2.409179
  C      -4.845759     -6.884394      2.082581
  C      -5.725343     -6.935353      3.330789
  N      -5.952300     -5.580617      3.845475
  Mo     -4.128611     -4.675389      4.089916
  N      -2.148453     -5.103230      4.536086
  C      -1.536976     -6.178000      3.740685
  C      -2.564182     -6.978740      2.958406
  H      -1.004430     -6.903779      4.382807
  H      -0.770533     -5.773173      3.049228
  H      -3.064730     -7.687614      3.632544
  H      -2.086296     -7.558137      2.145232
  H      -6.659204     -7.476502      3.095170
  H      -5.220899     -7.547722      4.101985
  H      -5.379381     -6.357379      1.281584
  H      -4.567151     -7.887906      1.710532
  H      -3.512458     -3.390057      0.426602
  H      -5.001203     -4.241298      0.837281
  H      -2.099799     -5.041019      1.423293
  H      -3.219314     -5.895783      0.317837
  C      -1.642992      0.411439      1.105644
  C      -1.538003     -0.447924      2.131701
  C      -0.750207     -0.101967      3.365933
  C      -2.151976     -1.828473      2.094139
  C      -3.677774     -1.946539      2.452652
  C      -4.561151     -1.246369      1.401225
  C      -3.927797     -1.235620      3.779371
  C      -7.339306     -5.930235      6.770907
  C      -8.292837     -5.420514      5.977491
  C      -9.350004     -4.488539      6.504388
  C      -8.359640     -5.760026      4.507536
  C      -7.302013     -5.028202      3.602264
  C      -7.759616     -5.199925      2.136496
  C      -7.317053     -3.524969      3.902206
  C      -3.208149     -5.388786      8.587131
  C      -2.811059     -5.950877      7.433590
  C      -3.754870     -6.774573      6.616897
  C      -1.422764     -5.772388      6.877738
  C      -1.279155     -4.747423      5.697863
  C       0.209782     -4.723378      5.287482
  C      -1.596280     -3.344984      6.218398
  H      -1.197504      1.407776      1.151064
  H      -2.175710      0.146420      0.189965
  H      -1.337995     -0.272993      4.280933
  H      -0.409007      0.942383      3.356312
  H       0.135710     -0.755063      3.444003
  H      -1.629843     -2.483210      2.809773
  H      -2.000357     -2.255708      1.091254
  H      -4.436857     -0.157471      1.473854
  H      -5.616797     -1.487483      1.594998
  H      -4.325537     -1.534703      0.368239
  H      -4.991552     -1.271065      4.051956
  H      -3.350222     -1.692716      4.589226
  H      -3.631719     -0.182383      3.675983
  H      -6.599088     -6.620866      6.370573
  H      -7.253843     -5.662059      7.827962
  H     -10.338155     -4.979694      6.490292
  H      -9.443063     -3.589488      5.874715
  H      -9.141241     -4.175137      7.537054
  H      -8.224592     -6.843744      4.366366
  H      -9.362338     -5.512844      4.122882
  H      -7.805146     -6.252757      1.823571
  H      -7.078014     -4.664001      1.459511
  H      -8.766391     -4.774597      2.008982
  H      -8.243200     -3.073392      3.516368
  H      -7.255790     -3.322031      4.978482
  H      -6.458151     -3.038051      3.422288
  H      -4.228747     -5.525310      8.955525
  H      -2.533061     -4.774437      9.187280
  H      -3.992166     -6.215609      5.671292
  H      -3.290995     -7.716862      6.282647
  H      -4.688647     -6.993345      7.145346
  H      -0.742626     -5.435871      7.675617
  H      -1.052264     -6.751858      6.526170
  H       0.617350     -5.722127      5.081086
  H       0.806263     -4.282710      6.099355
  H       0.344609     -4.099858      4.390807
  H      -2.659556     -3.235213      6.429070
  H      -1.029456     -3.151991      7.140729
  H      -1.308646     -2.591118      5.470187
  N      -4.581284     -3.534285      5.400719
  N      -4.974739     -2.698761      6.317922
  H      -4.460350     -1.840537      6.526367
  H      -5.808110     -2.883873      6.875935
87
Coordinates from ORCA-job orca E -5476.732144190803
  N      -3.995321     -3.399659      2.502842
  C      -3.974344     -4.031793      1.176038
  C      -3.149114     -5.300477      1.236706
  N      -3.621476     -6.087179      2.391323
  C      -4.845865     -6.874239      2.062451
  C      -5.732217     -6.924205      3.307448
  N      -5.953872     -5.572551      3.814374
  Mo     -4.151558     -4.654351      4.087315
  N      -2.174411     -5.099364      4.552496
  C      -1.562373     -6.169486      3.754265
  C      -2.580740     -6.966986      2.959571
  H      -1.035739     -6.899983      4.396088
  H      -0.789760     -5.763109      3.071008
  H      -3.094093     -7.671851      3.627785
  H      -2.091223     -7.550707      2.156254
  H      -6.669274     -7.458095      3.069338
  H      -5.234901     -7.537056      4.082528
  H      -5.375220     -6.347872      1.258765
  H      -4.563860     -7.877066      1.691972
  H      -3.518976     -3.383312      0.412419
  H      -4.999522     -4.247602      0.818414
  H      -2.097455     -5.037646      1.414473
  H      -3.210466     -5.894338      0.305879
  C      -1.637651      0.404100      1.097867
  C      -1.535593     -0.455896      2.121755
  C      -0.754571     -0.111205      3.359620
  C      -2.149887     -1.835388      2.079216
  C      -3.675277     -1.952270      2.437731
  C      -4.555304     -1.248327      1.385914
  C      -3.924918     -1.246396      3.765303
  C      -7.308764     -5.951255      6.742235
  C      -8.268030     -5.428890      5.966464
  C      -9.310429     -4.492758      6.512474
  C      -8.352710     -5.755728      4.495678
  C      -7.304229     -5.017742      3.586100
  C      -7.764198     -5.185958      2.122953
  C      -7.315346     -3.519415      3.898609
  C      -3.178434     -5.395857      8.622881
  C      -2.799656     -5.965130      7.467524
  C      -3.748664     -6.801963      6.674311
  C      -1.424004     -5.776436      6.887876
  C      -1.303377     -4.747365      5.711880
  C       0.182878     -4.705836      5.288759
  C      -1.626759     -3.350845      6.241756
  H      -1.193626      1.399820      1.146566
  H      -2.166246      0.139046      0.181116
  H      -1.347602     -0.280163      4.270577
  H      -0.410128      0.931170      3.351867
  H       0.127274     -0.767589      3.444994
  H      -1.626940     -2.492588      2.791475
  H      -1.998367     -2.260053      1.076073
  H      -4.426095     -0.160273      1.452831
  H      -5.611558     -1.482344      1.580162
  H      -4.320001     -1.542992      0.355452
  H      -4.985346     -1.290224      4.043630
  H      -3.339153     -1.700916      4.569679
  H      -3.636189     -0.191334      3.665054
  H      -6.576251     -6.639027      6.324843
  H      -7.204597     -5.689447      7.798202
  H     -10.303781     -4.971290      6.498673
  H      -9.397699     -3.585623      5.895269
  H      -9.090979     -4.194450      7.546544
  H      -8.224308     -6.837900      4.342632
  H      -9.359311     -5.505114      4.124810
  H      -7.805639     -6.238835      1.811869
  H      -7.084244     -4.649388      1.446310
  H      -8.771856     -4.764392      1.995354
  H      -8.253154     -3.067823      3.543745
  H      -7.222708     -3.327517      4.973106
  H      -6.473620     -3.024782      3.398536
  H      -4.191849     -5.534115      9.006972
  H      -2.498531     -4.770255      9.203430
  H      -3.997564     -6.252156      5.729552
  H      -3.284638     -7.745293      6.344810
  H      -4.674435     -7.018171      7.216942
  H      -0.735406     -5.436936      7.676628
  H      -1.047397     -6.750856      6.531679
  H       0.599974     -5.696680      5.070236
  H       0.781343     -4.266916      6.099208
  H       0.303516     -4.071953      4.398520
  H      -2.684684     -3.252098      6.483247
  H      -1.041725     -3.154707      7.151160
  H      -1.364382     -2.591334      5.491966
  N      -4.587901     -3.515783      5.421225
  N      -4.986162     -2.681906      6.344031
  H      -4.487295     -1.812349      6.530309
  H      -5.795830     -2.898967      6.921902
87
Coordinates from ORCA-job orca E -5476.737773905785
  N      -4.008824     -3.392110      2.465192
  C      -3.987526     -4.041750      1.146934
  C      -3.161387     -5.314257      1.222369
  N      -3.630812     -6.091860      2.384648
  C      -4.848140     -6.889082      2.066424
  C      -5.731347     -6.920533      3.309407
  N      -5.948452     -5.560392      3.785275
  Mo     -4.166589     -4.620063      4.067942
  N      -2.192257     -5.071557      4.552269
  C      -1.577192     -6.141589      3.757732
  C      -2.589042     -6.954789      2.973179
  H      -1.045067     -6.865603      4.402846
  H      -0.807753     -5.735835      3.071413
  H      -3.101836     -7.650671      3.650580
  H      -2.091312     -7.550646      2.183013
  H      -6.670018     -7.455386      3.081627
  H      -5.234444     -7.519730      4.095701
  H      -5.380595     -6.377699      1.255015
  H      -4.560247     -7.895928      1.711291
  H      -3.537506     -3.401092      0.374500
  H      -5.012476     -4.265486      0.793239
  H      -2.109796     -5.048921      1.396821
  H      -3.221320     -5.918468      0.297664
  C      -1.592536      0.403438      1.110264
  C      -1.512623     -0.471308      2.125440
  C      -0.735119     -0.154996      3.373714
  C      -2.147763     -1.841874      2.061459
  C      -3.676131     -1.947708      2.415867
  C      -4.546615     -1.217430      1.372252
  C      -3.925716     -1.264960      3.757947
  C      -7.298610     -5.935967      6.739399
  C      -8.255438     -5.415331      5.961107
  C      -9.296816     -4.477858      6.504205
  C      -8.343231     -5.743843      4.492427
  C      -7.303303     -5.007958      3.572744
  C      -7.773653     -5.185062      2.115537
  C      -7.310129     -3.510750      3.879571
  C      -3.123374     -5.406528      8.648168
  C      -2.770838     -5.972459      7.481430
  C      -3.731340     -6.818117      6.706582
  C      -1.408526     -5.766391      6.872829
  C      -1.317378     -4.720711      5.708021
  C       0.164524     -4.656240      5.267694
  C      -1.649569     -3.333862      6.258452
  H      -1.131401      1.392091      1.173473
  H      -2.117342      0.156540      0.186156
  H      -1.340344     -0.320539      4.278607
  H      -0.367377      0.881412      3.378972
  H       0.132430     -0.832802      3.461864
  H      -1.633439     -2.516833      2.764657
  H      -1.998245     -2.254497      1.052810
  H      -4.402072     -0.131417      1.449706
  H      -5.606426     -1.437877      1.564531
  H      -4.315537     -1.504958      0.338718
  H      -4.985494     -1.317405      4.039884
  H      -3.336254     -1.732120      4.554198
  H      -3.640650     -0.206864      3.677056
  H      -6.558527     -6.619203      6.327962
  H      -7.202940     -5.672055      7.793853
  H     -10.293082     -4.950887      6.482218
  H      -9.375875     -3.568083      5.891215
  H      -9.082149     -4.184522      7.540027
  H      -8.217543     -6.825181      4.339206
  H      -9.352939     -5.496065      4.126863
  H      -7.814017     -6.239556      1.812688
  H      -7.098473     -4.652392      1.431815
  H      -8.783367     -4.767080      1.990326
  H      -8.264423     -3.064877      3.555739
  H      -7.178687     -3.316850      4.950565
  H      -6.487978     -3.012870      3.348009
  H      -4.123713     -5.555109      9.061351
  H      -2.431821     -4.775001      9.209738
  H      -3.993906     -6.275162      5.764739
  H      -3.269553     -7.762727      6.376622
  H      -4.651544     -7.032381      7.262408
  H      -0.707332     -5.430631      7.652953
  H      -1.027467     -6.733581      6.499847
  H       0.591678     -5.639262      5.029271
  H       0.766879     -4.223094      6.078633
  H       0.267492     -4.006023      4.385558
  H      -2.701786     -3.252652      6.537714
  H      -1.039286     -3.137536      7.153201
  H      -1.421246     -2.562307      5.506940
  N      -4.638861     -3.558839      5.443525
  N      -5.079624     -2.758254      6.381051
  H      -4.624505     -1.865984      6.573990
  H      -5.866931     -3.041195      6.968994
87
Coordinates from ORCA-job orca E -5476.742383857718
  N      -3.987314     -3.387200      2.427017
  C      -3.964046     -4.053566      1.120045
  C      -3.155314     -5.339222      1.213335
  N      -3.639339     -6.106365      2.379104
  C      -4.858460     -6.893757      2.065618
  C      -5.741200     -6.896302      3.305733
  N      -5.936201     -5.527223      3.754100
  Mo     -4.160049     -4.584440      4.046425
  N      -2.201730     -5.073107      4.555148
  C      -1.592569     -6.147088      3.762845
  C      -2.607707     -6.963745      2.987707
  H      -1.062891     -6.871748      4.409789
  H      -0.821535     -5.748375      3.073521
  H      -3.127763     -7.646116      3.674378
  H      -2.106671     -7.576137      2.212470
  H      -6.688612     -7.418211      3.086039
  H      -5.253210     -7.492151      4.101057
  H      -5.385988     -6.387684      1.247196
  H      -4.579853     -7.907408      1.723708
  H      -3.510444     -3.422300      0.340339
  H      -4.989901     -4.277233      0.767642
  H      -2.101324     -5.083928      1.390252
  H      -3.217256     -5.948472      0.292439
  C      -1.601747      0.425810      1.100949
  C      -1.518349     -0.445714      2.118250
  C      -0.762952     -0.116403      3.376146
  C      -2.132505     -1.822060      2.047841
  C      -3.659666     -1.945202      2.385566
  C      -4.521298     -1.220948      1.331424
  C      -3.938308     -1.277298      3.730448
  C      -7.269654     -5.905125      6.741755
  C      -8.227456     -5.383463      5.962614
  C      -9.268716     -4.447466      6.511825
  C      -8.323437     -5.708347      4.492745
  C      -7.295425     -4.974167      3.558736
  C      -7.777705     -5.166888      2.106634
  C      -7.308618     -3.474602      3.849781
  C      -3.073665     -5.442057      8.677164
  C      -2.746615     -6.007623      7.503375
  C      -3.712932     -6.865183      6.746696
  C      -1.399018     -5.783480      6.870596
  C      -1.332154     -4.726465      5.713089
  C       0.148351     -4.633268      5.271552
  C      -1.688035     -3.350904      6.274671
  H      -1.158634      1.419465      1.167469
  H      -2.114009      0.170093      0.171380
  H      -1.375880     -0.285886      4.273518
  H      -0.409986      0.920880      3.381990
  H       0.108650     -0.781334      3.478618
  H      -1.616509     -2.491597      2.754593
  H      -1.970838     -2.230293      1.039104
  H      -4.381969     -0.134257      1.404239
  H      -5.580690     -1.445471      1.513181
  H      -4.277187     -1.513982      0.301964
  H      -4.998934     -1.355319      3.996815
  H      -3.351247     -1.739140      4.533768
  H      -3.674922     -0.213125      3.661551
  H      -6.520206     -6.584429      6.336684
  H      -7.186647     -5.643944      7.798825
  H     -10.266407     -4.916952      6.481673
  H      -9.342619     -3.530216      5.907113
  H      -9.056480     -4.164776      7.552224
  H      -8.198736     -6.790410      4.336972
  H      -9.337272     -5.462734      4.136131
  H      -7.814153     -6.225391      1.814986
  H      -7.108799     -4.637926      1.413229
  H      -8.790840     -4.755753      1.983342
  H      -8.275793     -3.046215      3.548997
  H      -7.147370     -3.267310      4.910896
  H      -6.509595     -2.973206      3.287821
  H      -4.058182     -5.599863      9.121370
  H      -2.371899     -4.804468      9.218258
  H      -3.982977     -6.330565      5.811196
  H      -3.250881     -7.812541      6.425092
  H      -4.629111     -7.075079      7.311972
  H      -0.690597     -5.446094      7.642780
  H      -1.010872     -6.742868      6.487351
  H       0.589545     -5.605984      5.021613
  H       0.744367     -4.200765      6.086658
  H       0.240246     -3.971264      4.397925
  H      -2.735910     -3.294762      6.572478
  H      -1.070181     -3.145968      7.159602
  H      -1.487108     -2.571604      5.525763
  N      -4.660483     -3.617561      5.479769
  N      -5.133397     -2.859319      6.439311
  H      -4.707987     -1.960221      6.659180
  H      -5.900014     -3.193208      7.012676
87
Coordinates from ORCA-job orca E -5476.745101135549
  N      -3.979785     -3.376246      2.411291
  C      -3.952236     -4.050082      1.110175
  C      -3.150516     -5.339820      1.212504
  N      -3.641252     -6.107576      2.377248
  C      -4.856641     -6.896076      2.062210
  C      -5.744020     -6.887511      3.299506
  N      -5.933956     -5.513175      3.732810
  Mo     -4.157821     -4.558961      4.035897
  N      -2.214426     -5.066772      4.560728
  C      -1.596632     -6.131839      3.762994
  C      -2.608664     -6.957206      2.993114
  H      -1.057316     -6.853028      4.405487
  H      -0.831616     -5.724793      3.070741
  H      -3.126517     -7.636148      3.685043
  H      -2.101983     -7.574754      2.225158
  H      -6.692157     -7.406937      3.080774
  H      -5.259612     -7.480962      4.099669
  H      -5.383349     -6.395923      1.239327
  H      -4.577299     -7.912986      1.727071
  H      -3.494434     -3.423178      0.328115
  H      -4.978627     -4.275305      0.756709
  H      -2.096288     -5.086777      1.393635
  H      -3.210577     -5.947879      0.290680
  C      -1.572803      0.430101      1.075802
  C      -1.503179     -0.437798      2.098307
  C      -0.755084     -0.105078      3.360104
  C      -2.124026     -1.813765      2.030043
  C      -3.652100     -1.934133      2.366714
  C      -4.513182     -1.213514      1.310625
  C      -3.935810     -1.266182      3.712929
  C      -7.257153     -5.876197      6.753868
  C      -8.213096     -5.358681      5.967543
  C      -9.248976     -4.413045      6.509518
  C      -8.317714     -5.695540      4.501201
  C      -7.299537     -4.968060      3.551911
  C      -7.795075     -5.170911      2.102817
  C      -7.320200     -3.465165      3.830201
  C      -3.037658     -5.491933      8.703838
  C      -2.726875     -6.044442      7.519654
  C      -3.694757     -6.910374      6.772563
  C      -1.391784     -5.796224      6.866536
  C      -1.352281     -4.720725      5.722018
  C       0.124595     -4.597175      5.273964
  C      -1.731381     -3.359709      6.306687
  H      -1.123038      1.423580      1.140216
  H      -2.078031      0.172667      0.142655
  H      -1.380918     -0.257101      4.254125
  H      -0.387616      0.930754      3.358187
  H       0.108818     -0.782650      3.476212
  H      -1.610428     -2.483507      2.738151
  H      -1.965389     -2.226364      1.021104
  H      -4.366805     -0.126270      1.374043
  H      -5.575395     -1.432300      1.497134
  H      -4.271728     -1.519123      0.282323
  H      -4.997530     -1.358238      3.977573
  H      -3.347528     -1.720913      4.518754
  H      -3.683015     -0.198454      3.643639
  H      -6.507713     -6.563505      6.364898
  H      -7.183569     -5.605968      7.810464
  H     -10.250199     -4.875053      6.476922
  H      -9.312845     -3.498060      5.900891
  H      -9.037505     -4.128463      7.549518
  H      -8.194181     -6.778892      4.353989
  H      -9.334184     -5.452409      4.150059
  H      -7.830958     -6.231752      1.816695
  H      -7.132331     -4.643742      1.400730
  H      -8.810543     -4.763271      1.985258
  H      -8.301869     -3.050506      3.553948
  H      -7.127968     -3.245081      4.885643
  H      -6.545334     -2.962633      3.235401
  H      -4.008555     -5.666637      9.172898
  H      -2.331544     -4.850490      9.234627
  H      -3.974127     -6.380314      5.841411
  H      -3.228440     -7.858485      6.458037
  H      -4.605301     -7.121632      7.346653
  H      -0.676083     -5.460680      7.633041
  H      -0.996396     -6.745684      6.464548
  H       0.577623     -5.560884      5.004619
  H       0.719088     -4.169831      6.094114
  H       0.201281     -3.919599      4.409636
  H      -2.775625     -3.333898      6.625571
  H      -1.100896     -3.149259      7.183355
  H      -1.563465     -2.567397      5.561992
  N      -4.691957     -3.661531      5.496758
  N      -5.188739     -2.939028      6.469201
  H      -4.795209     -2.025132      6.695861
  H      -5.921847     -3.333768      7.069258
87
Coordinates from ORCA-job orca E -5476.747090943417
  N      -3.959062     -3.376792      2.388749
  C      -3.925759     -4.060196      1.094809
  C      -3.133804     -5.353405      1.211809
  N      -3.641748     -6.114718      2.373460
  C      -4.857603     -6.895298      2.050852
  C      -5.756342     -6.871801      3.281816
  N      -5.935545     -5.493228      3.701962
  Mo     -4.154883     -4.537899      4.024545
  N      -2.233170     -5.078782      4.572689
  C      -1.609806     -6.138184      3.772852
  C      -2.619910     -6.965294      3.004329
  H      -1.064565     -6.856566      4.413046
  H      -0.849109     -5.726541      3.078881
  H      -3.145967     -7.634631      3.699976
  H      -2.109045     -7.593474      2.247448
  H      -6.707685     -7.382329      3.058393
  H      -5.283148     -7.467272      4.087985
  H      -5.375530     -6.396594      1.221175
  H      -4.582414     -7.915922      1.723543
  H      -3.460113     -3.442028      0.310660
  H      -4.951677     -4.284337      0.737702
  H      -2.079581     -5.107675      1.401862
  H      -3.190155     -5.962080      0.289898
  C      -1.570458      0.446659      1.063844
  C      -1.509546     -0.415605      2.091296
  C      -0.797103     -0.066630      3.368739
  C      -2.109860     -1.798678      2.018461
  C      -3.639739     -1.932213      2.333430
  C      -4.492617     -1.226668      1.260918
  C      -3.950343     -1.256016      3.668610
  C      -7.226464     -5.888331      6.747610
  C      -8.180786     -5.346127      5.973027
  C      -9.193543     -4.385099      6.535898
  C      -8.310571     -5.671333      4.504387
  C      -7.301263     -4.947898      3.542638
  C      -7.814990     -5.148443      2.098177
  C      -7.314990     -3.443723      3.817729
  C      -2.998152     -5.537121      8.739660
  C      -2.709105     -6.081235      7.546370
  C      -3.684982     -6.954429      6.816066
  C      -1.388867     -5.818471      6.868263
  C      -1.375585     -4.729945      5.735343
  C       0.096991     -4.576731      5.280065
  C      -1.773453     -3.383690      6.340891
  H      -1.138227      1.446467      1.133155
  H      -2.051529      0.179376      0.121337
  H      -1.442419     -0.219335      4.247059
  H      -0.442490      0.971962      3.367454
  H       0.071099     -0.732717      3.511320
  H      -1.598493     -2.459263      2.737044
  H      -1.934473     -2.213320      1.014213
  H      -4.348471     -0.138853      1.309682
  H      -5.555722     -1.444680      1.439506
  H      -4.240083     -1.547579      0.241088
  H      -5.013115     -1.367381      3.917589
  H      -3.366646     -1.693039      4.487927
  H      -3.716940     -0.184158      3.592800
  H      -6.491476     -6.588709      6.350523
  H      -7.144478     -5.628743      7.808459
  H     -10.204701     -4.825307      6.498809
  H      -9.239677     -3.457980      5.941022
  H      -8.970893     -4.122006      7.580998
  H      -8.199686     -6.756162      4.349649
  H      -9.329658     -5.415497      4.169702
  H      -7.858803     -6.208770      1.812268
  H      -7.156778     -4.625039      1.389316
  H      -8.829463     -4.736162      1.991433
  H      -8.308734     -3.032413      3.577110
  H      -7.080771     -3.217715      4.865308
  H      -6.567411     -2.944224      3.187280
  H      -3.955490     -5.721502      9.233011
  H      -2.284795     -4.892614      9.257651
  H      -3.973845     -6.435020      5.883458
  H      -3.220950     -7.908055      6.515065
  H      -4.588626     -7.157651      7.404408
  H      -0.660352     -5.486129      7.624514
  H      -0.994511     -6.760358      6.448414
  H       0.561226     -5.530217      4.994019
  H       0.691058     -4.152539      6.102299
  H       0.157618     -3.887032      4.424090
  H      -2.810479     -3.387947      6.686101
  H      -1.126178     -3.165102      7.204668
  H      -1.642518     -2.581171      5.599250
  N      -4.705430     -3.674337      5.496781
  N      -5.216983     -2.971569      6.474573
  H      -4.849152     -2.046633      6.700014
  H      -5.920298     -3.398096      7.077615
87
Coordinates from ORCA-job orca E -5476.748632657274
  N      -3.952723     -3.372371      2.387807
  C      -3.924279     -4.056734      1.094214
  C      -3.133064     -5.350179      1.210847
  N      -3.641863     -6.113264      2.370555
  C      -4.856012     -6.894564      2.047681
  C      -5.758118     -6.867077      3.277628
  N      -5.937507     -5.486172      3.686707
  Mo     -4.151748     -4.527733      4.024253
  N      -2.247562     -5.089999      4.583435
  C      -1.614766     -6.135302      3.772776
  C      -2.621780     -6.964380      3.003356
  H      -1.056486     -6.850780      4.404008
  H      -0.864433     -5.709004      3.076881
  H      -3.148970     -7.631911      3.699686
  H      -2.109764     -7.594360      2.249095
  H      -6.709024     -7.376437      3.050607
  H      -5.288752     -7.461673      4.086967
  H      -5.373921     -6.398520      1.216638
  H      -4.579863     -7.916026      1.724081
  H      -3.458230     -3.441819      0.308112
  H      -4.951500     -4.279320      0.740554
  H      -2.078866     -5.106571      1.401280
  H      -3.190401     -5.955913      0.287063
  C      -1.577181      0.457954      1.052880
  C      -1.510058     -0.404451      2.078013
  C      -0.794510     -0.052226      3.353995
  C      -2.106639     -1.790175      2.004608
  C      -3.635419     -1.926388      2.328949
  C      -4.495143     -1.221535      1.262250
  C      -3.941992     -1.251962      3.666702
  C      -7.217212     -5.837265      6.749433
  C      -8.169831     -5.308494      5.967347
  C      -9.174834     -4.332238      6.511846
  C      -8.305973     -5.663069      4.509802
  C      -7.303574     -4.952552      3.532727
  C      -7.823387     -5.181876      2.095765
  C      -7.323951     -3.444566      3.775157
  C      -2.963789     -5.597145      8.766284
  C      -2.687346     -6.123660      7.562382
  C      -3.666435     -7.000426      6.839723
  C      -1.380046     -5.840744      6.866193
  C      -1.394325     -4.736130      5.748331
  C       0.072872     -4.543207      5.288992
  C      -1.819632     -3.409831      6.377275
  H      -1.148742      1.460079      1.122865
  H      -2.060602      0.189719      0.111254
  H      -1.438739     -0.202771      4.232767
  H      -0.439617      0.986855      3.351394
  H       0.073589     -0.716696      3.495101
  H      -1.588148     -2.450228      2.717919
  H      -1.938919     -2.203455      0.998258
  H      -4.342959     -0.135133      1.305205
  H      -5.558569     -1.432130      1.451063
  H      -4.254229     -1.549353      0.241967
  H      -5.003870     -1.373475      3.920028
  H      -3.351863     -1.684005      4.483492
  H      -3.717867     -0.178929      3.591359
  H      -6.486053     -6.549179      6.370264
  H      -7.134094     -5.556526      7.802246
  H     -10.189568     -4.763406      6.479438
  H      -9.210234     -3.417054      5.903957
  H      -8.952247     -4.055306      7.549994
  H      -8.192175     -6.748209      4.377219
  H      -9.327472     -5.417742      4.175820
  H      -7.865146     -6.246611      1.828941
  H      -7.168336     -4.670122      1.376706
  H      -8.839964     -4.774804      1.985355
  H      -8.325481     -3.049818      3.548623
  H      -7.068157     -3.192009      4.807258
  H      -6.596485     -2.953253      3.116035
  H      -3.911205     -5.795830      9.273096
  H      -2.248845     -4.952268      9.281509
  H      -3.965912     -6.487135      5.908393
  H      -3.200996     -7.955288      6.543997
  H      -4.563997     -7.203636      7.437702
  H      -0.642128     -5.512450      7.614813
  H      -0.984603     -6.772929      6.426343
  H       0.554753     -5.482095      4.984845
  H       0.662516     -4.120709      6.114578
  H       0.114444     -3.839291      4.443250
  H      -2.847986     -3.450267      6.743650
  H      -1.161362     -3.182597      7.229604
  H      -1.728639     -2.594972      5.642773
  N      -4.702294     -3.679150      5.505895
  N      -5.214607     -2.986851      6.492669
  H      -4.867562     -2.051504      6.704495
  H      -5.869389     -3.443356      7.132819
87
Coordinates from ORCA-job orca E -5476.750006812546
  N      -3.940241     -3.362319      2.381800
  C      -3.908068     -4.051278      1.090031
  C      -3.117820     -5.343826      1.216076
  N      -3.637529     -6.103052      2.371596
  C      -4.850576     -6.881633      2.037870
  C      -5.766237     -6.848396      3.258429
  N      -5.948387     -5.466448      3.661481
  Mo     -4.154736     -4.509788      4.020866
  N      -2.274149     -5.092505      4.607377
  C      -1.626324     -6.125371      3.793382
  C      -2.625893     -6.956952      3.016218
  H      -1.058415     -6.835201      4.421874
  H      -0.881981     -5.685147      3.099359
  H      -3.161735     -7.619483      3.710935
  H      -2.108854     -7.591398      2.269229
  H      -6.714990     -7.356592      3.021057
  H      -5.305961     -7.444048      4.072285
  H      -5.360365     -6.387209      1.200903
  H      -4.573618     -7.904643      1.720995
  H      -3.434520     -3.442765      0.303545
  H      -4.934342     -4.271650      0.733082
  H      -2.065075     -5.101697      1.414715
  H      -3.168625     -5.949963      0.291750
  C      -1.542735      0.441535      0.988066
  C      -1.485512     -0.404293      2.028376
  C      -0.771496     -0.031978      3.300700
  C      -2.089353     -1.791214      1.975848
  C      -3.620313     -1.916235      2.306077
  C      -4.476611     -1.221675      1.230330
  C      -3.926810     -1.222869      3.635653
  C      -7.203322     -5.940864      6.728547
  C      -8.152938     -5.364879      5.974799
  C      -9.132216     -4.384035      6.566791
  C      -8.310361     -5.672251      4.503943
  C      -7.313951     -4.936607      3.532699
  C      -7.847179     -5.132494      2.092766
  C      -7.333685     -3.428570      3.807977
  C      -2.960117     -5.637888      8.797843
  C      -2.690635     -6.147657      7.586105
  C      -3.670349     -7.027437      6.867718
  C      -1.393957     -5.849862      6.879678
  C      -1.427520     -4.731763      5.776345
  C       0.034822     -4.508443      5.316547
  C      -1.872749     -3.423571      6.426083
  H      -1.108752      1.444400      1.042365
  H      -2.022928      0.159162      0.048388
  H      -1.423910     -0.156147      4.180196
  H      -0.404354      1.005530      3.277756
  H       0.090154     -0.703723      3.457820
  H      -1.571697     -2.443854      2.696180
  H      -1.926523     -2.220538      0.973837
  H      -4.310221     -0.136131      1.253777
  H      -5.542152     -1.415925      1.426921
  H      -4.243967     -1.571557      0.214666
  H      -4.989259     -1.344763      3.889517
  H      -3.336479     -1.642577      4.458553
  H      -3.705898     -0.150117      3.547103
  H      -6.493252     -6.660549      6.315238
  H      -7.103308     -5.698898      7.791630
  H     -10.156508     -4.791634      6.520637
  H      -9.147538     -3.440205      5.994780
  H      -8.899312     -4.154632      7.617790
  H      -8.203629     -6.757805      4.336786
  H      -9.334007     -5.408418      4.191002
  H      -7.892977     -6.192303      1.799460
  H      -7.196392     -4.603718      1.379060
  H      -8.864283     -4.720741      2.002757
  H      -8.341207     -3.028595      3.617910
  H      -7.050139     -3.194694      4.839780
  H      -6.626664     -2.922834      3.133689
  H      -3.900926     -5.848703      9.310532
  H      -2.246418     -4.994251      9.315457
  H      -3.978038     -6.524796      5.934545
  H      -3.204045     -7.984512      6.581553
  H      -4.562611     -7.228779      7.473438
  H      -0.648665     -5.527509      7.622510
  H      -1.001799     -6.774120      6.422263
  H       0.528668     -5.435047      4.996033
  H       0.621815     -4.089606      6.145327
  H       0.061551     -3.792944      4.481009
  H      -2.889581     -3.493988      6.814028
  H      -1.201756     -3.188002      7.264581
  H      -1.819887     -2.600887      5.699036
  N      -4.719152     -3.645317      5.487131
  N      -5.237033     -2.954634      6.471120
  H      -4.911090     -2.009508      6.668106
  H      -5.852204     -3.425701      7.135831
87
Coordinates from ORCA-job orca E -5476.751105998505
  N      -3.925946     -3.370374      2.371589
  C      -3.894072     -4.065868      1.081202
  C      -3.105572     -5.358845      1.213777
  N      -3.630595     -6.112442      2.370569
  C      -4.846103     -6.889815      2.037369
  C      -5.767319     -6.846455      3.253338
  N      -5.949414     -5.461146      3.645247
  Mo     -4.150100     -4.511683      4.013244
  N      -2.285906     -5.110502      4.619755
  C      -1.628024     -6.131865      3.798920
  C      -2.623470     -6.967492      3.022591
  H      -1.047833     -6.836914      4.421250
  H      -0.893492     -5.678176      3.103177
  H      -3.163601     -7.624650      3.719126
  H      -2.105812     -7.606764      2.280256
  H      -6.715863     -7.353721      3.011625
  H      -5.313566     -7.439749      4.073100
  H      -5.352093     -6.398941      1.195586
  H      -4.570587     -7.915632      1.728730
  H      -3.419469     -3.462626      0.291178
  H      -4.920736     -4.286534      0.726467
  H      -2.052757     -5.117179      1.414155
  H      -3.154339     -5.968424      0.291229
  C      -1.562141      0.463434      1.003219
  C      -1.512785     -0.381074      2.046056
  C      -0.838744      0.001918      3.336163
  C      -2.089805     -1.774674      1.982228
  C      -3.621062     -1.921202      2.289669
  C      -4.471408     -1.241609      1.199125
  C      -3.953897     -1.225517      3.609390
  C      -7.188504     -5.914435      6.726282
  C      -8.130259     -5.324484      5.974610
  C      -9.076127     -4.311019      6.559439
  C      -8.307182     -5.646870      4.511592
  C      -7.314045     -4.931713      3.524678
  C      -7.862939     -5.141551      2.092626
  C      -7.325398     -3.422899      3.781186
  C      -2.930094     -5.689631      8.816248
  C      -2.673187     -6.184441      7.594965
  C      -3.660374     -7.062423      6.881579
  C      -1.385383     -5.878128      6.876363
  C      -1.435779     -4.747078      5.786984
  C       0.020421     -4.506312      5.315983
  C      -1.886834     -3.451245      6.456350
  H      -1.150568      1.472089      1.067130
  H      -2.014711      0.173491      0.052719
  H      -1.509350     -0.133019      4.197983
  H      -0.491303      1.042416      3.320560
  H       0.030059     -0.652901      3.517706
  H      -1.572519     -2.419554      2.710549
  H      -1.904692     -2.197665      0.983727
  H      -4.311252     -0.155654      1.214132
  H      -5.535659     -1.438989      1.387187
  H      -4.228996     -1.597972      0.189301
  H      -5.015616     -1.361648      3.848700
  H      -3.366870     -1.632247      4.443168
  H      -3.749449     -0.149907      3.517068
  H      -6.506850     -6.658303      6.316560
  H      -7.067555     -5.661570      7.784001
  H     -10.112903     -4.686343      6.519754
  H      -9.065071     -3.373748      5.981436
  H      -8.831678     -4.080930      7.606058
  H      -8.211136     -6.732371      4.356552
  H      -9.331445     -5.377756      4.204852
  H      -7.920522     -6.202890      1.813627
  H      -7.213685     -4.628937      1.368004
  H      -8.876714     -4.722401      2.005002
  H      -8.336622     -3.023455      3.609334
  H      -7.016856     -3.177602      4.803002
  H      -6.632703     -2.928010      3.087128
  H      -3.865864     -5.908450      9.335694
  H      -2.212029     -5.050406      9.334963
  H      -3.977485     -6.567004      5.947720
  H      -3.197744     -8.022161      6.596538
  H      -4.547677     -7.261602      7.495814
  H      -0.628536     -5.565738      7.612624
  H      -1.002141     -6.797369      6.401473
  H       0.518096     -5.424703      4.975605
  H       0.614385     -4.094749      6.144722
  H       0.031203     -3.778823      4.490076
  H      -2.891769     -3.539207      6.874816
  H      -1.193920     -3.209243      7.276848
  H      -1.870074     -2.624125      5.733043
  N      -4.715554     -3.631185      5.466567
  N      -5.236950     -2.939087      6.448561
  H      -4.929720     -1.983118      6.627914
  H      -5.799157     -3.424392      7.151416
87
Coordinates from ORCA-job orca E -5476.752037788897
  N      -3.926219     -3.365264      2.362905
  C      -3.897812     -4.064775      1.073842
  C      -3.108237     -5.357763      1.210056
  N      -3.632086     -6.108020      2.369248
  C      -4.847346     -6.888038      2.039150
  C      -5.771634     -6.837910      3.251281
  N      -5.957531     -5.450324      3.630440
  Mo     -4.156475     -4.502356      4.003531
  N      -2.308169     -5.110099      4.632107
  C      -1.636227     -6.115231      3.801572
  C      -2.624779     -6.959361      3.026403
  H      -1.038892     -6.813459      4.414375
  H      -0.916357     -5.642758      3.103563
  H      -3.165446     -7.613856      3.724587
  H      -2.104763     -7.600435      2.287634
  H      -6.718584     -7.347386      3.006413
  H      -5.322230     -7.426169      4.077238
  H      -5.351944     -6.402255      1.193639
  H      -4.570213     -7.915762      1.738305
  H      -3.423666     -3.464295      0.281328
  H      -4.925377     -4.285808      0.723180
  H      -2.055910     -5.113186      1.409619
  H      -3.155269     -5.970579      0.289769
  C      -1.532232      0.456870      1.001638
  C      -1.490166     -0.393568      2.039217
  C      -0.806272     -0.024536      3.328540
  C      -2.082985     -1.781308      1.967738
  C      -3.614503     -1.918004      2.284925
  C      -4.466612     -1.226990      1.203874
  C      -3.934271     -1.228154      3.611669
  C      -7.172950     -5.939256      6.714739
  C      -8.114341     -5.331051      5.977240
  C      -9.038144     -4.304963      6.575707
  C      -8.308458     -5.648155      4.515975
  C      -7.325355     -4.932375      3.518310
  C      -7.881873     -5.162014      2.092715
  C      -7.345963     -3.422560      3.758530
  C      -2.921405     -5.721578      8.830843
  C      -2.666514     -6.199886      7.602800
  C      -3.647651     -7.087955      6.891492
  C      -1.387213     -5.870409      6.878601
  C      -1.461245     -4.732751      5.797150
  C      -0.012836     -4.454141      5.324415
  C      -1.942411     -3.452200      6.471794
  H      -1.107969      1.461107      1.070065
  H      -1.990515      0.176076      0.051452
  H      -1.477125     -0.151353      4.191081
  H      -0.442308      1.011853      3.315886
  H       0.053612     -0.693119      3.505792
  H      -1.565801     -2.436782      2.686573
  H      -1.908337     -2.198052      0.964693
  H      -4.287993     -0.143771      1.217475
  H      -5.533062     -1.406975      1.404128
  H      -4.241620     -1.587039      0.191078
  H      -4.995995     -1.360232      3.858765
  H      -3.343317     -1.642838      4.437371
  H      -3.724640     -0.152927      3.525285
  H      -6.510295     -6.693399      6.290709
  H      -7.030381     -5.693207      7.771088
  H     -10.082197     -4.658777      6.536715
  H      -9.010471     -3.361576      6.008628
  H      -8.785674     -4.090998      7.623570
  H      -8.211484     -6.732628      4.357616
  H      -9.336476     -5.379990      4.220566
  H      -7.935442     -6.226697      1.826831
  H      -7.238040     -4.655463      1.359626
  H      -8.898327     -4.748960      2.005271
  H      -8.364154     -3.033896      3.604180
  H      -7.018527     -3.165322      4.770038
  H      -6.670463     -2.928127      3.047091
  H      -3.851695     -5.958548      9.352550
  H      -2.208399     -5.078573      9.352416
  H      -3.976693     -6.602427      5.956879
  H      -3.176146     -8.043948      6.608324
  H      -4.529675     -7.296739      7.510366
  H      -0.627599     -5.555620      7.610574
  H      -0.998840     -6.781982      6.393977
  H       0.504568     -5.356381      4.973302
  H       0.574592     -4.037067      6.153808
  H      -0.022758     -3.718498      4.506084
  H      -2.935170     -3.568879      6.910868
  H      -1.241239     -3.187685      7.276545
  H      -1.966803     -2.625897      5.747763
  N      -4.723095     -3.608524      5.447137
  N      -5.252104     -2.918675      6.427533
  H      -4.963668     -1.954599      6.595218
  H      -5.751503     -3.416781      7.164836
87
Coordinates from ORCA-job orca E -5476.752783772748
  N      -3.921075     -3.362163      2.355182
  C      -3.893266     -4.065862      1.068845
  C      -3.106187     -5.359888      1.210158
  N      -3.632409     -6.104851      2.371765
  C      -4.848498     -6.884380      2.042274
  C      -5.776557     -6.826843      3.249548
  N      -5.962478     -5.436958      3.619778
  Mo     -4.160994     -4.494452      3.995380
  N      -2.323237     -5.109224      4.644939
  C      -1.642631     -6.103581      3.807918
  C      -2.626390     -6.953559      3.033994
  H      -1.033577     -6.797712      4.413962
  H      -0.932737     -5.618369      3.108507
  H      -3.168742     -7.605467      3.733473
  H      -2.104342     -7.596538      2.298555
  H      -6.722733     -7.336581      3.002201
  H      -5.332618     -7.411740      4.080987
  H      -5.348925     -6.401665      1.192534
  H      -4.571706     -7.913971      1.747907
  H      -3.418831     -3.467433      0.274842
  H      -4.921443     -4.287056      0.720358
  H      -2.054198     -5.114527      1.410139
  H      -3.151671     -5.976718      0.292823
  C      -1.517132      0.447747      0.985435
  C      -1.481480     -0.394611      2.030109
  C      -0.801400     -0.017326      3.318723
  C      -2.077416     -1.781282      1.965217
  C      -3.609793     -1.916426      2.277291
  C      -4.455606     -1.229078      1.189548
  C      -3.936909     -1.223355      3.600583
  C      -7.168492     -5.981097      6.704790
  C      -8.101969     -5.344390      5.981304
  C      -8.999515     -4.305572      6.597326
  C      -8.309365     -5.643873      4.517596
  C      -7.333033     -4.923540      3.515091
  C      -7.894833     -5.159380      2.091889
  C      -7.356386     -3.412878      3.751341
  C      -2.919695     -5.753361      8.841384
  C      -2.665941     -6.217524      7.607530
  C      -3.640782     -7.110664      6.894509
  C      -1.391229     -5.872057      6.882990
  C      -1.477205     -4.727993      5.809651
  C      -0.033150     -4.431583      5.337558
  C      -1.971839     -3.456436      6.491769
  H      -1.089850      1.451004      1.047110
  H      -1.973324      0.160032      0.036003
  H      -1.475308     -0.133106      4.180962
  H      -0.432639      1.016963      3.297784
  H       0.054053     -0.688128      3.504688
  H      -1.563691     -2.434685      2.688711
  H      -1.899582     -2.202514      0.963683
  H      -4.269684     -0.146689      1.194400
  H      -5.523000     -1.400238      1.390414
  H      -4.231879     -1.598500      0.179823
  H      -4.998949     -1.355662      3.844412
  H      -3.348608     -1.635324      4.429737
  H      -3.728069     -0.148002      3.511471
  H      -6.527324     -6.744396      6.262889
  H      -7.008604     -5.750668      7.762019
  H     -10.052348     -4.632219      6.552529
  H      -8.947627     -3.352135      6.047781
  H      -8.741853     -4.116644      7.649556
  H      -8.215640     -6.727720      4.346653
  H      -9.338685     -5.370632      4.232473
  H      -7.947043     -6.225724      1.829897
  H      -7.254508     -4.653867      1.354226
  H      -8.912369     -4.748762      2.006861
  H      -8.377355     -3.028341      3.610222
  H      -7.015622     -3.152396      4.757589
  H      -6.691720     -2.916519      3.030820
  H      -3.846094     -6.004322      9.363120
  H      -2.210434     -5.109781      9.366521
  H      -3.977417     -6.630109      5.960883
  H      -3.161823     -8.062276      6.608669
  H      -4.519427     -7.329591      7.514642
  H      -0.631227     -5.558848      7.615198
  H      -0.999106     -6.777827      6.390651
  H       0.491907     -5.324516      4.973973
  H       0.552648     -4.018525      6.170443
  H      -0.053315     -3.685924      4.528691
  H      -2.957654     -3.585831      6.941374
  H      -1.265746     -3.182312      7.288862
  H      -2.016759     -2.629436      5.770526
  N      -4.728645     -3.584941      5.430582
  N      -5.266767     -2.895893      6.407036
  H      -4.983695     -1.929008      6.567575
  H      -5.688603     -3.405756      7.188687
87
Coordinates from ORCA-job orca E -5476.753417688248
  N      -3.920488     -3.355667      2.346591
  C      -3.890708     -4.063362      1.063191
  C      -3.104396     -5.356948      1.210554
  N      -3.632288     -6.097651      2.374468
  C      -4.846232     -6.880832      2.043836
  C      -5.779901     -6.818931      3.244888
  N      -5.970238     -5.426265      3.605167
  Mo     -4.171623     -4.483881      3.983897
  N      -2.344841     -5.101627      4.660571
  C      -1.650013     -6.080216      3.816028
  C      -2.624541     -6.940089      3.041863
  H      -1.025227     -6.767644      4.413999
  H      -0.952693     -5.577419      3.115821
  H      -3.166428     -7.591930      3.741858
  H      -2.096757     -7.582476      2.309964
  H      -6.722713     -7.332554      2.994234
  H      -5.340530     -7.398703      4.082367
  H      -5.342853     -6.403335      1.189058
  H      -4.565818     -7.911678      1.756247
  H      -3.415772     -3.466255      0.268519
  H      -4.919122     -4.286408      0.715688
  H      -2.053456     -5.108367      1.412034
  H      -3.146242     -5.978259      0.296346
  C      -1.484916      0.430480      0.964169
  C      -1.463807     -0.402216      2.017229
  C      -0.787771     -0.018858      3.305814
  C      -2.071909     -1.784704      1.959617
  C      -3.605965     -1.911499      2.269165
  C      -4.446462     -1.223455      1.177967
  C      -3.932930     -1.212283      3.590043
  C      -7.154272     -6.012620      6.700115
  C      -8.077725     -5.348324      5.989930
  C      -8.935362     -4.285075      6.616452
  C      -8.308275     -5.641046      4.530040
  C      -7.346872     -4.922938      3.512185
  C      -7.921850     -5.174054      2.096137
  C      -7.376193     -3.410392      3.734621
  C      -2.917088     -5.808575      8.851012
  C      -2.662669     -6.249905      7.608661
  C      -3.624163     -7.151712      6.890099
  C      -1.395514     -5.873977      6.884758
  C      -1.503102     -4.717268      5.826935
  C      -0.066431     -4.389456      5.356095
  C      -2.020781     -3.464142      6.527619
  H      -1.047429      1.430322      1.018123
  H      -1.938242      0.136899      0.015070
  H      -1.468686     -0.115354      4.166086
  H      -0.404451      1.010882      3.274750
  H       0.057440     -0.699755      3.504908
  H      -1.564317     -2.438763      2.686838
  H      -1.895013     -2.211904      0.959423
  H      -4.247509     -0.143274      1.173432
  H      -5.515604     -1.380271      1.383567
  H      -4.229628     -1.603557      0.170473
  H      -4.995618     -1.341261      3.835802
  H      -3.345470     -1.621897      4.420664
  H      -3.720578     -0.137818      3.495421
  H      -6.543555     -6.792010      6.246025
  H      -6.970779     -5.790082      7.753636
  H      -9.999343     -4.572085      6.573052
  H      -8.850250     -3.330022      6.077658
  H      -8.667188     -4.115904      7.667837
  H      -8.219020     -6.723711      4.354292
  H      -9.340668     -5.364827      4.259616
  H      -7.973129     -6.243156      1.844817
  H      -7.290392     -4.673259      1.347142
  H      -8.941416     -4.767320      2.017056
  H      -8.402779     -3.034750      3.612684
  H      -7.014425     -3.138479      4.730860
  H      -6.730565     -2.914786      2.995774
  H      -3.835944     -6.084662      9.373301
  H      -2.215903     -5.161311      9.381420
  H      -3.972832     -6.675044      5.960068
  H      -3.129709     -8.093441      6.596930
  H      -4.497380     -7.391423      7.510280
  H      -0.637661     -5.561412      7.619371
  H      -0.991985     -6.767703      6.378776
  H       0.471746     -5.266549      4.971777
  H       0.515996     -3.983554      6.195361
  H      -0.103372     -3.627287      4.562786
  H      -2.997329     -3.619089      6.989085
  H      -1.310738     -3.179253      7.318277
  H      -2.096716     -2.631546      5.815091
  N      -4.747697     -3.560266      5.408774
  N      -5.304625     -2.875541      6.378665
  H      -5.019980     -1.908360      6.541717
  H      -5.652113     -3.388891      7.185305
87
Coordinates from ORCA-job orca E -5476.753985207358
  N      -3.919832     -3.354117      2.335061
  C      -3.889094     -4.066464      1.054676
  C      -3.106124     -5.360624      1.208994
  N      -3.637465     -6.095032      2.376095
  C      -4.850551     -6.879144      2.043840
  C      -5.788459     -6.811905      3.240332
  N      -5.977797     -5.416631      3.594254
  Mo     -4.183154     -4.475556      3.973811
  N      -2.359999     -5.094776      4.667369
  C      -1.659685     -6.069272      3.822462
  C      -2.629863     -6.934092      3.048985
  H      -1.029261     -6.753315      4.418500
  H      -0.966694     -5.562006      3.121120
  H      -3.172517     -7.584550      3.749828
  H      -2.098547     -7.577690      2.320593
  H      -6.730779     -7.325841      2.988952
  H      -5.353023     -7.388584      4.082034
  H      -5.342851     -6.404855      1.184575
  H      -4.569127     -7.910986      1.761217
  H      -3.412626     -3.472599      0.258800
  H      -4.917591     -4.289445      0.706807
  H      -2.055189     -5.112655      1.411304
  H      -3.147147     -5.986905      0.298193
  C      -1.460523      0.419053      0.962501
  C      -1.450843     -0.410868      2.017422
  C      -0.787334     -0.027496      3.311838
  C      -2.062904     -1.790067      1.956997
  C      -3.599186     -1.910848      2.255636
  C      -4.431198     -1.221332      1.158415
  C      -3.929514     -1.204756      3.571361
  C      -7.132690     -6.065216      6.686037
  C      -8.048582     -5.365443      5.997642
  C      -8.869415     -4.288867      6.653302
  C      -8.307006     -5.634747      4.536503
  C      -7.357929     -4.916579      3.508546
  C      -7.942288     -5.175442      2.098080
  C      -7.388986     -3.402846      3.722023
  C      -2.930579     -5.825354      8.852212
  C      -2.669567     -6.259359      7.608627
  C      -3.617249     -7.171233      6.885390
  C      -1.404824     -5.863992      6.889784
  C      -1.524220     -4.705984      5.835372
  C      -0.091627     -4.354901      5.369988
  C      -2.062718     -3.464575      6.540414
  H      -1.021026      1.416796      1.017912
  H      -1.906299      0.124491      0.010524
  H      -1.475661     -0.121272      4.164939
  H      -0.401568      0.999826      3.282774
  H       0.053441     -0.709732      3.521630
  H      -1.563203     -2.445298      2.688719
  H      -1.880681     -2.218299      0.959152
  H      -4.224126     -0.142858      1.148088
  H      -5.501979     -1.368522      1.362215
  H      -4.214289     -1.608390      0.153953
  H      -4.993211     -1.328508      3.814236
  H      -3.346653     -1.612284      4.406333
  H      -3.711896     -0.131964      3.471057
  H      -6.547934     -6.853095      6.209022
  H      -6.928148     -5.863753      7.741188
  H      -9.942275     -4.541420      6.610740
  H      -8.757319     -3.323113      6.135323
  H      -8.588959     -4.151784      7.707808
  H      -8.229923     -6.716677      4.345421
  H      -9.341351     -5.346086      4.285226
  H      -7.995468     -6.245608      1.853423
  H      -7.317086     -4.678883      1.341534
  H      -8.962249     -4.769153      2.024093
  H      -8.418713     -3.032259      3.610069
  H      -7.015445     -3.122534      4.711469
  H      -6.755232     -2.909018      2.971967
  H      -3.846114     -6.115707      9.372501
  H      -2.237872     -5.170132      9.384586
  H      -3.970848     -6.695981      5.956164
  H      -3.109066     -8.104292      6.588159
  H      -4.488474     -7.426934      7.502377
  H      -0.654202     -5.544307      7.628688
  H      -0.986689     -6.750653      6.383651
  H       0.458978     -5.220953      4.980421
  H       0.483085     -3.947700      6.213216
  H      -0.137148     -3.587021      4.582940
  H      -3.036540     -3.639370      7.001547
  H      -1.358611     -3.169813      7.332427
  H      -2.154728     -2.630075      5.831226
  N      -4.756966     -3.543892      5.393565
  N      -5.322198     -2.857264      6.360396
  H      -5.020096     -1.891767      6.513623
  H      -5.580494     -3.370834      7.207651
87
Coordinates from ORCA-job orca E -5476.754453484856
  N      -3.921288     -3.347684      2.330380
  C      -3.888975     -4.062638      1.051451
  C      -3.106923     -5.356023      1.211152
  N      -3.641309     -6.086565      2.380257
  C      -4.850677     -6.874835      2.044118
  C      -5.794345     -6.806403      3.235771
  N      -5.986480     -5.408948      3.582346
  Mo     -4.197727     -4.463435      3.968866
  N      -2.378261     -5.085140      4.678233
  C      -1.669308     -6.050423      3.830628
  C      -2.632679     -6.921669      3.056599
  H      -1.030241     -6.729310      4.423003
  H      -0.982751     -5.535013      3.128708
  H      -3.174220     -7.573314      3.757076
  H      -2.096394     -7.563657      2.330685
  H      -6.734693     -7.322531      2.982142
  H      -5.361922     -7.379441      4.081526
  H      -5.339973     -6.404151      1.181062
  H      -4.565296     -7.906519      1.765239
  H      -3.411387     -3.471063      0.254563
  H      -4.917156     -4.286241      0.702945
  H      -2.056253     -5.108103      1.414776
  H      -3.146745     -5.985656      0.302669
  C      -1.437101      0.404708      0.948934
  C      -1.438011     -0.416057      2.010819
  C      -0.778680     -0.025812      3.305701
  C      -2.056081     -1.792871      1.956843
  C      -3.594850     -1.905448      2.247214
  C      -4.418362     -1.217216      1.142523
  C      -3.930586     -1.191980      3.557151
  C      -7.127145     -6.094508      6.684118
  C      -8.025982     -5.366851      6.003984
  C      -8.807046     -4.267872      6.669915
  C      -8.306533     -5.629277      4.546387
  C      -7.370544     -4.916727      3.504020
  C      -7.964195     -5.194856      2.101797
  C      -7.407637     -3.399785      3.696889
  C      -2.930190     -5.870400      8.857526
  C      -2.664568     -6.288018      7.609142
  C      -3.595572     -7.211310      6.879536
  C      -1.407624     -5.862638      6.892479
  C      -1.547217     -4.696702      5.848677
  C      -0.121125     -4.320954      5.382281
  C      -2.100994     -3.472662      6.571592
  H      -0.991850      1.400547      0.998107
  H      -1.879027      0.104057     -0.003240
  H      -1.472151     -0.107150      4.156005
  H      -0.384487      0.998361      3.270082
  H       0.055455     -0.712661      3.526027
  H      -1.563728     -2.445504      2.695735
  H      -1.871107     -2.228983      0.962896
  H      -4.201499     -0.140816      1.122997
  H      -5.490609     -1.352931      1.345715
  H      -4.202977     -1.615115      0.141927
  H      -4.995449     -1.312269      3.794566
  H      -3.353377     -1.595798      4.398001
  H      -3.709567     -0.121082      3.451145
  H      -6.569367     -6.898280      6.202282
  H      -6.909361     -5.900317      7.737454
  H      -9.889062     -4.478513      6.622505
  H      -8.655111     -3.300973      6.164680
  H      -8.522976     -4.154373      7.726312
  H      -8.239740     -6.711294      4.352024
  H      -9.342504     -5.333570      4.310823
  H      -8.017687     -6.267920      1.870322
  H      -7.346540     -4.705895      1.334506
  H      -8.985623     -4.791423      2.031485
  H      -8.441757     -3.039157      3.595425
  H      -7.020961     -3.101085      4.674957
  H      -6.790897     -2.911978      2.928721
  H      -3.838077     -6.183091      9.378357
  H      -2.247683     -5.207238      9.393326
  H      -3.959696     -6.734603      5.955218
  H      -3.068973     -8.131149      6.572884
  H      -4.460656     -7.490555      7.495076
  H      -0.663245     -5.536612      7.635157
  H      -0.972399     -6.736816      6.379463
  H       0.437149     -5.174825      4.976520
  H       0.453414     -3.919948      6.229257
  H      -0.179661     -3.542614      4.606605
  H      -3.068805     -3.673170      7.036492
  H      -1.397947     -3.174228      7.364049
  H      -2.214573     -2.632081      5.873487
  N      -4.776695     -3.530296      5.383906
  N      -5.354352     -2.842098      6.348373
  H      -5.023259     -1.883066      6.496619
  H      -5.529336     -3.351478      7.219875
87
Coordinates from ORCA-job orca E -5476.754706586492
  N      -3.923086     -3.342725      2.327635
  C      -3.888500     -4.060018      1.048851
  C      -3.107293     -5.352608      1.213989
  N      -3.646239     -6.078935      2.385070
  C      -4.850525     -6.872938      2.042352
  C      -5.801598     -6.804693      3.228238
  N      -5.997777     -5.405055      3.567292
  Mo     -4.217558     -4.453345      3.966000
  N      -2.397695     -5.075572      4.687671
  C      -1.680940     -6.035702      3.842059
  C      -2.637339     -6.911733      3.065270
  H      -1.037486     -6.709715      4.434995
  H      -0.996298     -5.517110      3.140164
  H      -3.178581     -7.565386      3.764112
  H      -2.095574     -7.551276      2.341400
  H      -6.739550     -7.323440      2.972419
  H      -5.371513     -7.373154      4.078229
  H      -5.336549     -6.405909      1.175276
  H      -4.559806     -7.903919      1.766826
  H      -3.408898     -3.471499      0.251006
  H      -4.915974     -4.283462      0.698303
  H      -2.056623     -5.106134      1.419037
  H      -3.146796     -5.985740      0.307886
  C      -1.412444      0.389634      0.938447
  C      -1.425162     -0.423891      2.005720
  C      -0.775635     -0.028075      3.304299
  C      -2.047969     -1.798417      1.956102
  C      -3.588780     -1.901204      2.239120
  C      -4.404680     -1.212591      1.128602
  C      -3.925942     -1.179721      3.544133
  C      -7.111840     -6.138370      6.678124
  C      -7.988287     -5.371603      6.012041
  C      -8.709570     -4.241740      6.693797
  C      -8.304660     -5.621182      4.559804
  C      -7.384900     -4.918333      3.498734
  C      -7.994512     -5.213301      2.107155
  C      -7.424521     -3.397615      3.670661
  C      -2.946324     -5.914485      8.856603
  C      -2.664305     -6.315612      7.606476
  C      -3.567367     -7.255780      6.863871
  C      -1.414467     -5.853402      6.900041
  C      -1.574730     -4.684294      5.861532
  C      -0.154366     -4.282151      5.398537
  C      -2.148021     -3.476986      6.595874
  H      -0.964334      1.384203      0.984964
  H      -1.847287      0.084628     -0.015799
  H      -1.477519     -0.101057      4.148391
  H      -0.375960      0.993631      3.266063
  H       0.053038     -0.717356      3.537249
  H      -1.563382     -2.447981      2.702456
  H      -1.860458     -2.242591      0.966444
  H      -4.177577     -0.138683      1.101747
  H      -5.478283     -1.336660      1.331847
  H      -4.192548     -1.619440      0.130916
  H      -4.992470     -1.294511      3.777163
  H      -3.353471     -1.580583      4.390085
  H      -3.699414     -0.110762      3.432509
  H      -6.594029     -6.964471      6.189710
  H      -6.872032     -5.953396      7.728420
  H      -9.801342     -4.393355      6.645605
  H      -8.505172     -3.277891      6.202703
  H      -8.417091     -4.158456      7.750186
  H      -8.258170     -6.703217      4.359858
  H      -9.341767     -5.309208      4.350243
  H      -8.056542     -6.288430      1.889548
  H      -7.384857     -4.736177      1.326547
  H      -9.014869     -4.806211      2.044555
  H      -8.463777     -3.044097      3.585336
  H      -7.018912     -3.079924      4.635928
  H      -6.829997     -2.919133      2.878803
  H      -3.847855     -6.253794      9.371997
  H      -2.282405     -5.238566      9.400081
  H      -3.941634     -6.773792      5.946423
  H      -3.013625     -8.154979      6.544321
  H      -4.425282     -7.568662      7.473175
  H      -0.685034     -5.511679      7.650430
  H      -0.951190     -6.713341      6.387875
  H       0.413890     -5.124557      4.983311
  H       0.416166     -3.882630      6.248895
  H      -0.223350     -3.498029      4.630044
  H      -3.114447     -3.704952      7.051246
  H      -1.456433     -3.177438      7.397135
  H      -2.273407     -2.630006      5.908932
  N      -4.802742     -3.518286      5.374914
  N      -5.395670     -2.820864      6.335245
  H      -5.045465     -1.858881      6.451129
  H      -5.494412     -3.313216      7.227461
87
Coordinates from ORCA-job orca E -5476.754732747769
  N      -3.918494     -3.342148      2.330294
  C      -3.886032     -4.061437      1.052366
  C      -3.104936     -5.354472      1.219496
  N      -3.646480     -6.077643      2.390580
  C      -4.850794     -6.870327      2.046596
  C      -5.804426     -6.797859      3.230395
  N      -6.000104     -5.398023      3.563129
  Mo     -4.219432     -4.447689      3.971962
  N      -2.403536     -5.077269      4.694611
  C      -1.686304     -6.038293      3.851659
  C      -2.642585     -6.913189      3.073954
  H      -1.044373     -6.711296      4.447199
  H      -1.000229     -5.521317      3.150180
  H      -3.187491     -7.563999      3.772319
  H      -2.101645     -7.555100      2.351890
  H      -6.742855     -7.315059      2.973012
  H      -5.377319     -7.364145      4.083244
  H      -5.334776     -6.403897      1.178206
  H      -4.561101     -7.902082      1.774128
  H      -3.406433     -3.475265      0.252726
  H      -4.913741     -4.284054      0.703546
  H      -2.053932     -5.110040      1.424197
  H      -3.145712     -5.988591      0.314262
  C      -1.420508      0.392918      0.925407
  C      -1.427295     -0.420144      1.992754
  C      -0.773887     -0.021375      3.288613
  C      -2.046969     -1.796433      1.946920
  C      -3.585959     -1.901025      2.237967
  C      -4.406793     -1.214911      1.130247
  C      -3.919106     -1.180423      3.544559
  C      -7.131664     -6.164802      6.665397
  C      -7.998579     -5.384769      6.003556
  C      -8.716023     -4.256851      6.693634
  C      -8.310786     -5.620123      4.547903
  C      -7.384932     -4.911203      3.494459
  C      -7.990708     -5.202616      2.100157
  C      -7.424775     -3.390253      3.669917
  C      -2.940009     -5.920095      8.863544
  C      -2.657012     -6.319252      7.613119
  C      -3.558141     -7.262953      6.870886
  C      -1.411298     -5.852310      6.904454
  C      -1.578756     -4.683459      5.866672
  C      -0.160028     -4.279491      5.398805
  C      -2.151202     -3.477812      6.603666
  H      -0.975524      1.388899      0.970566
  H      -1.857678      0.086768     -0.027134
  H      -1.473411     -0.094613      4.134569
  H      -0.376682      1.001246      3.248292
  H       0.057128     -0.708273      3.519174
  H      -1.557173     -2.443487      2.691695
  H      -1.863430     -2.241863      0.957103
  H      -4.179281     -0.141348      1.101622
  H      -5.479434     -1.338471      1.337974
  H      -4.199718     -1.622615      0.132080
  H      -4.984741     -1.298617      3.780743
  H      -3.341822     -1.579939      4.387656
  H      -3.696740     -0.110245      3.433855
  H      -6.619450     -6.992052      6.171846
  H      -6.894290     -5.990562      7.717787
  H      -9.808433     -4.398095      6.631726
  H      -8.495829     -3.288635      6.218085
  H      -8.434594     -4.190055      7.754130
  H      -8.267645     -6.700888      4.339396
  H      -9.346428     -5.303335      4.340701
  H      -8.056829     -6.277251      1.880476
  H      -7.375645     -4.726739      1.322992
  H      -9.009128     -4.791522      2.034924
  H      -8.463270     -3.035946      3.588298
  H      -7.017839     -3.074147      4.634429
  H      -6.832833     -2.910820      2.876893
  H      -3.840069     -6.262490      9.378980
  H      -2.279103     -5.241878      9.407792
  H      -3.936543     -6.781259      5.955202
  H      -3.001465     -8.159345      6.549360
  H      -4.412377     -7.579731      7.483147
  H      -0.681469     -5.506082      7.652385
  H      -0.945772     -6.710736      6.392050
  H       0.406864     -5.121499      4.980562
  H       0.414361     -3.880326      6.246644
  H      -0.232634     -3.495605      4.630535
  H      -3.115794     -3.708468      7.061838
  H      -1.456881     -3.179555      7.402842
  H      -2.279362     -2.630216      5.918791
  N      -4.804234     -3.506851      5.375001
  N      -5.386204     -2.795845      6.336340
  H      -4.988372     -1.860305      6.472052
  H      -5.454862     -3.290619      7.231861
87
Coordinates from ORCA-job orca E -5476.754852720746
  N      -3.914343     -3.342275      2.337553
  C      -3.884627     -4.062084      1.059424
  C      -3.104783     -5.355934      1.225742
  N      -3.647107     -6.078011      2.397078
  C      -4.852431     -6.869350      2.052926
  C      -5.806217     -6.794831      3.236753
  N      -6.000602     -5.394691      3.568172
  Mo     -4.218405     -4.447062      3.980938
  N      -2.399382     -5.078367      4.696011
  C      -1.685537     -6.043982      3.855991
  C      -2.644553     -6.916449      3.078882
  H      -1.047841     -6.718241      4.454675
  H      -0.995756     -5.532021      3.154422
  H      -3.189884     -7.566740      3.777236
  H      -2.106028     -7.558793      2.355487
  H      -6.745591     -7.310520      2.979395
  H      -5.379772     -7.360594      4.090196
  H      -5.336113     -6.402214      1.184751
  H      -4.564392     -7.901594      1.780816
  H      -3.405567     -3.477058      0.258591
  H      -4.913103     -4.283494      0.712344
  H      -2.052990     -5.113717      1.429001
  H      -3.148347     -5.989982      0.320610
  C      -1.430141      0.396797      0.917385
  C      -1.428636     -0.416468      1.984677
  C      -0.765774     -0.016320      3.275630
  C      -2.046252     -1.794298      1.943545
  C      -3.583956     -1.900670      2.241546
  C      -4.410404     -1.217127      1.136581
  C      -3.913691     -1.180304      3.549214
  C      -7.153277     -6.190243      6.658847
  C      -8.010253     -5.397536      5.998972
  C      -8.724502     -4.270986      6.695336
  C      -8.317476     -5.618637      4.539362
  C      -7.383751     -4.905919      3.494616
  C      -7.982791     -5.194057      2.096408
  C      -7.424321     -3.384805      3.672498
  C      -2.938546     -5.918619      8.862565
  C      -2.650400     -6.319089      7.613520
  C      -3.549645     -7.262843      6.868079
  C      -1.404104     -5.852081      6.906892
  C      -1.572276     -4.684739      5.867093
  C      -0.152680     -4.285570      5.396220
  C      -2.140793     -3.477545      6.605623
  H      -0.986054      1.393809      0.960000
  H      -1.873356      0.090469     -0.032498
  H      -1.459214     -0.091272      4.126667
  H      -0.371202      1.007719      3.232952
  H       0.068833     -0.701289      3.499095
  H      -1.551747     -2.439054      2.687205
  H      -1.866334     -2.241240      0.953694
  H      -4.185815     -0.142782      1.107942
  H      -5.482133     -1.343873      1.347534
  H      -4.205754     -1.623752      0.137326
  H      -4.978747     -1.300030      3.787472
  H      -3.333334     -1.579379      4.390481
  H      -3.693510     -0.109450      3.439017
  H      -6.645629     -7.018640      6.161756
  H      -6.920861     -6.025922      7.714253
  H      -9.817502     -4.402743      6.620204
  H      -8.489940     -3.299001      6.233161
  H      -8.453617     -4.218647      7.760030
  H      -8.279500     -6.698327      4.322433
  H      -9.350810     -5.294630      4.332719
  H      -8.051827     -6.268515      1.874743
  H      -7.361652     -4.718831      1.323275
  H      -8.999694     -4.779482      2.026915
  H      -8.460827     -3.029877      3.582835
  H      -7.026945     -3.069704      4.640180
  H      -6.825897     -2.904677      2.885115
  H      -3.840090     -6.260933      9.375642
  H      -2.280610     -5.238904      9.408829
  H      -3.928998     -6.776553      5.954940
  H      -2.990916     -8.156175      6.541625
  H      -4.402298     -7.583914      7.480303
  H      -0.676855     -5.501194      7.655463
  H      -0.935007     -6.710816      6.397662
  H       0.410864     -5.130794      4.978077
  H       0.424778     -3.887249      6.242778
  H      -0.223710     -3.502586      4.626129
  H      -3.109061     -3.705841      7.059314
  H      -1.447162     -3.186187      7.408947
  H      -2.261622     -2.626780      5.922444
  N      -4.800795     -3.500935      5.380218
  N      -5.384367     -2.778910      6.335774
  H      -5.014411     -1.826484      6.441235
  H      -5.481424     -3.261546      7.232353
87
Coordinates from ORCA-job orca E -5476.754914956572
  N      -3.913915     -3.344351      2.335228
  C      -3.882605     -4.063887      1.057230
  C      -3.101615     -5.357475      1.223484
  N      -3.644782     -6.081404      2.393185
  C      -4.849609     -6.873589      2.046929
  C      -5.806388     -6.798321      3.228494
  N      -6.002369     -5.398123      3.559698
  Mo     -4.220876     -4.450291      3.977241
  N      -2.404296     -5.080273      4.696608
  C      -1.685695     -6.043622      3.857203
  C      -2.641537     -6.918114      3.076623
  H      -1.048445     -6.716978      4.457330
  H      -0.995013     -5.528967      3.158075
  H      -3.187204     -7.570010      3.773369
  H      -2.100207     -7.559099      2.353643
  H      -6.744954     -7.314484      2.969119
  H      -5.381262     -7.363595      4.082844
  H      -5.331940     -6.407459      1.177448
  H      -4.560487     -7.906226      1.776259
  H      -3.403681     -3.477687      0.257121
  H      -4.910963     -4.286691      0.709791
  H      -2.050339     -5.113729      1.428296
  H      -3.143074     -5.990795      0.317623
  C      -1.432367      0.400951      0.924672
  C      -1.429342     -0.417345      1.988382
  C      -0.763576     -0.023302      3.279636
  C      -2.047697     -1.794867      1.942570
  C      -3.585197     -1.902558      2.241699
  C      -4.412664     -1.217295      1.138656
  C      -3.914739     -1.185443      3.551460
  C      -7.120827     -6.179264      6.657946
  C      -7.982767     -5.385609      6.003716
  C      -8.676025     -4.245172      6.696922
  C      -8.310206     -5.613782      4.550686
  C      -7.385919     -4.909821      3.492945
  C      -7.997725     -5.203592      2.101056
  C      -7.425161     -3.389411      3.665402
  C      -2.955180     -5.930223      8.859170
  C      -2.658680     -6.325408      7.610665
  C      -3.549611     -7.270743      6.858085
  C      -1.412074     -5.850199      6.910840
  C      -1.582642     -4.682855      5.870677
  C      -0.164121     -4.273897      5.406971
  C      -2.162986     -3.479739      6.606652
  H      -0.987295      1.397588      0.970909
  H      -1.877815      0.099415     -0.025692
  H      -1.455236     -0.102337      4.131842
  H      -0.369546      1.001319      3.240605
  H       0.072173     -0.708986      3.497991
  H      -1.551941     -2.442810      2.682985
  H      -1.868408     -2.237641      0.950742
  H      -4.189134     -0.142511      1.112579
  H      -5.484238     -1.345451      1.349489
  H      -4.207855     -1.621338      0.138440
  H      -4.979917     -1.305141      3.789315
  H      -3.334456     -1.587762      4.391118
  H      -3.694471     -0.114127      3.445135
  H      -6.626283     -7.015622      6.162170
  H      -6.870781     -6.007403      7.707856
  H      -9.770357     -4.363814      6.636879
  H      -8.438277     -3.281568      6.223212
  H      -8.391109     -4.186566      7.755793
  H      -8.277422     -6.693441      4.339485
  H      -9.345272     -5.285977      4.354458
  H      -8.068711     -6.278925      1.886056
  H      -7.382557     -4.732748      1.320363
  H      -9.015298     -4.788477      2.037541
  H      -8.464301     -3.034102      3.586333
  H      -7.016070     -3.071450      4.628830
  H      -6.834545     -2.912808      2.869292
  H      -3.857452     -6.278779      9.366739
  H      -2.303874     -5.249177      9.410931
  H      -3.928026     -6.782678      5.946267
  H      -2.985114     -8.159851      6.530098
  H      -4.402793     -7.598637      7.465825
  H      -0.690766     -5.494911      7.662444
  H      -0.935311     -6.706089      6.403626
  H       0.407433     -5.115392      4.993041
  H       0.405447     -3.870857      6.255795
  H      -0.236292     -3.491660      4.636063
  H      -3.132759     -3.712469      7.052027
  H      -1.476941     -3.187310      7.414753
  H      -2.282165     -2.627697      5.924349
  N      -4.811618     -3.505735      5.374763
  N      -5.397311     -2.780503      6.325823
  H      -5.035112     -1.824707      6.426705
  H      -5.499254     -3.260107      7.223215
87
Coordinates from ORCA-job orca E -5476.754973762233
  N      -3.911026     -3.345000      2.335279
  C      -3.882027     -4.066089      1.058575
  C      -3.101729     -5.359971      1.225562
  N      -3.644796     -6.082825      2.395850
  C      -4.849771     -6.874953      2.050172
  C      -5.808116     -6.795600      3.229960
  N      -6.003654     -5.394215      3.557064
  Mo     -4.222249     -4.448499      3.978251
  N      -2.407085     -5.080015      4.699853
  C      -1.686598     -6.042181      3.860674
  C      -2.641240     -6.918154      3.080142
  H      -1.049057     -6.714709      4.461339
  H      -0.996336     -5.526431      3.162174
  H      -3.186433     -7.570151      3.777010
  H      -2.099144     -7.559066      2.357724
  H      -6.746603     -7.311653      2.970400
  H      -5.384655     -7.358802      4.086472
  H      -5.330603     -6.410721      1.178881
  H      -4.561124     -7.908552      1.782778
  H      -3.404339     -3.480738      0.257132
  H      -4.911161     -4.289299      0.713460
  H      -2.050339     -5.116235      1.429664
  H      -3.143797     -5.993957      0.320252
  C      -1.434765      0.403594      0.922470
  C      -1.429040     -0.417005      1.984482
  C      -0.762261     -0.025079      3.275616
  C      -2.046687     -1.794622      1.937583
  C      -3.583312     -1.903220      2.240165
  C      -4.413657     -1.218905      1.138742
  C      -3.909304     -1.185188      3.550499
  C      -7.120810     -6.185126      6.654121
  C      -7.979878     -5.385539      6.004002
  C      -8.668616     -4.245440      6.702824
  C      -8.310599     -5.608718      4.551063
  C      -7.387213     -4.906012      3.491239
  C      -8.000730     -5.203695      2.100655
  C      -7.426000     -3.385329      3.658648
  C      -2.957436     -5.942538      8.859122
  C      -2.656401     -6.332638      7.610009
  C      -3.541302     -7.279710      6.852441
  C      -1.411080     -5.849260      6.913571
  C      -1.586419     -4.681418      5.874378
  C      -0.169659     -4.266899      5.410963
  C      -2.171627     -3.482199      6.612946
  H      -0.990653      1.400318      0.970061
  H      -1.881672      0.103950     -0.027672
  H      -1.452364     -0.107967      4.128604
  H      -0.370962      1.000373      3.238400
  H       0.075560     -0.709279      3.490988
  H      -1.548774     -2.443448      2.675764
  H      -1.869103     -2.235471      0.944671
  H      -4.190621     -0.143878      1.111553
  H      -5.484856     -1.347439      1.352193
  H      -4.210834     -1.623613      0.138199
  H      -4.974303     -1.303653      3.790737
  H      -3.327551     -1.588297      4.388763
  H      -3.687999     -0.113896      3.443839
  H      -6.629908     -7.022035      6.154606
  H      -6.869043     -6.018142      7.704147
  H      -9.763513     -4.356404      6.637953
  H      -8.421926     -3.279573      6.237508
  H      -8.387958     -4.196584      7.763543
  H      -8.280627     -6.687981      4.337441
  H      -9.345223     -5.278186      4.358078
  H      -8.073273     -6.279721      1.889745
  H      -7.385490     -4.736355      1.317945
  H      -9.017714     -4.787529      2.036583
  H      -8.465009     -3.030501      3.580610
  H      -7.014834     -3.063750      4.619641
  H      -6.836801     -2.911405      2.860110
  H      -3.858657     -6.297489      9.364161
  H      -2.310950     -5.259548      9.414189
  H      -3.921876     -6.788861      5.942972
  H      -2.971451     -8.163718      6.520000
  H      -4.392853     -7.615550      7.458210
  H      -0.693509     -5.490069      7.666984
  H      -0.927907     -6.701826      6.406919
  H       0.404806     -5.106123      4.996484
  H       0.398466     -3.862567      6.260292
  H      -0.244516     -3.484305      4.640695
  H      -3.142136     -3.718778      7.055228
  H      -1.487662     -3.191084      7.423671
  H      -2.291279     -2.628025      5.933291
  N      -4.815005     -3.501418      5.373139
  N      -5.398809     -2.767412      6.318900
  H      -5.030133     -1.813261      6.413863
  H      -5.494199     -3.240723      7.220627
87
Coordinates from ORCA-job orca E -5476.755133046527
  N      -3.899926     -3.346817      2.337721
  C      -3.878248     -4.072483      1.065170
  C      -3.099245     -5.366578      1.234599
  N      -3.642864     -6.086838      2.405547
  C      -4.847892     -6.878482      2.060563
  C      -5.813309     -6.785297      3.232876
  N      -6.007683     -5.380171      3.546018
  Mo     -4.227251     -4.441553      3.984018
  N      -2.418631     -5.079469      4.715590
  C      -1.690194     -6.036215      3.876850
  C      -2.639030     -6.916935      3.094210
  H      -1.052047     -6.706212      4.479532
  H      -1.000892     -5.515447      3.181919
  H      -3.183566     -7.569910      3.790441
  H      -2.092535     -7.557091      2.374528
  H      -6.751285     -7.301018      2.971309
  H      -5.396753     -7.341549      4.097264
  H      -5.321939     -6.421244      1.181930
  H      -4.560737     -7.915381      1.805292
  H      -3.404842     -3.489590      0.259457
  H      -4.909696     -4.297652      0.727509
  H      -2.047864     -5.122280      1.437921
  H      -3.141582     -6.002001      0.330391
  C      -1.455438      0.415226      0.906024
  C      -1.430831     -0.411925      1.962575
  C      -0.746634     -0.025524      3.245945
  C      -2.044677     -1.791076      1.917010
  C      -3.577440     -1.905042      2.235952
  C      -4.420745     -1.226205      1.141198
  C      -3.891092     -1.184804      3.547709
  C      -7.119656     -6.205033      6.641146
  C      -7.967759     -5.386438      6.002453
  C      -8.633308     -4.240710      6.713532
  C      -8.310612     -5.595359      4.550579
  C      -7.391653     -4.893758      3.484933
  C      -8.010228     -5.201271      2.097897
  C      -7.431969     -3.371795      3.642989
  C      -2.965100     -5.996021      8.861171
  C      -2.649573     -6.365089      7.608943
  C      -3.514452     -7.315099      6.832051
  C      -1.409471     -5.851992      6.925051
  C      -1.602654     -4.679259      5.893621
  C      -0.192858     -4.241285      5.432884
  C      -2.206921     -3.498266      6.646013
  H      -1.013815      1.412670      0.953245
  H      -1.915654      0.120313     -0.039179
  H      -1.421649     -0.121950      4.109249
  H      -0.365531      1.003474      3.211097
  H       0.100598     -0.703644      3.441252
  H      -1.535698     -2.441382      2.646088
  H      -1.876068     -2.226367      0.920075
  H      -4.202970     -0.150148      1.109930
  H      -5.489477     -1.359243      1.364357
  H      -4.224347     -1.632455      0.139902
  H      -4.954483     -1.300661      3.796512
  H      -3.302911     -1.589913      4.380776
  H      -3.668321     -0.113950      3.439456
  H      -6.645188     -7.046161      6.132669
  H      -6.859703     -6.050858      7.690642
  H      -9.730328     -4.318115      6.632938
  H      -8.350542     -3.273214      6.271509
  H      -8.366586     -4.220704      7.779287
  H      -8.288879     -6.673615      4.328831
  H      -9.343953     -5.256605      4.368194
  H      -8.086032     -6.279435      1.897429
  H      -7.395305     -4.742222      1.309775
  H      -9.026009     -4.782977      2.033453
  H      -8.471023     -3.019140      3.569030
  H      -7.016345     -3.042498      4.598806
  H      -6.846816     -2.900940      2.839200
  H      -3.862512     -6.373539      9.356494
  H      -2.334848     -5.308276      9.429104
  H      -3.902305     -6.812578      5.931826
  H      -2.927301     -8.181017      6.482670
  H      -4.360327     -7.678675      7.430035
  H      -0.704845     -5.481846      7.685643
  H      -0.904335     -6.691041      6.417377
  H       0.393234     -5.070157      5.013217
  H       0.369544     -3.834803      6.285605
  H      -0.278458     -3.454583      4.667785
  H      -3.178988     -3.752086      7.077201
  H      -1.530627     -3.213680      7.466469
  H      -2.330855     -2.634363      5.979167
  N      -4.825768     -3.486234      5.370033
  N      -5.399344     -2.716975      6.294078
  H      -5.010768     -1.768622      6.365705
  H      -5.485175     -3.164832      7.210580
87
Coordinates from ORCA-job orca E -5476.755251203848
  N      -3.893504     -3.346054      2.339803
  C      -3.877938     -4.074965      1.069908
  C      -3.097629     -5.367844      1.240984
  N      -3.640134     -6.087084      2.412489
  C      -4.843567     -6.881063      2.068538
  C      -5.815867     -6.777687      3.233925
  N      -6.011683     -5.369508      3.534806
  Mo     -4.234000     -4.433777      3.987961
  N      -2.432386     -5.075390      4.732039
  C      -1.693664     -6.022675      3.890917
  C      -2.634135     -6.909993      3.105167
  H      -1.050991     -6.688788      4.492806
  H      -1.008297     -5.493095      3.199090
  H      -3.176602     -7.565849      3.800138
  H      -2.081116     -7.547540      2.388096
  H      -6.752263     -7.295157      2.970367
  H      -5.404712     -7.327289      4.105112
  H      -5.311976     -6.432089      1.182680
  H      -4.555696     -7.920514      1.824767
  H      -3.408836     -3.493922      0.260378
  H      -4.910985     -4.302612      0.738491
  H      -2.046712     -5.121216      1.443986
  H      -3.138612     -6.004304      0.337418
  C      -1.466778      0.419726      0.883402
  C      -1.427943     -0.411276      1.936876
  C      -0.726843     -0.029282      3.212227
  C      -2.042244     -1.790667      1.895301
  C      -3.571392     -1.904944      2.232495
  C      -4.426872     -1.227477      1.146340
  C      -3.867945     -1.182860      3.546870
  C      -7.110511     -6.214510      6.633447
  C      -7.953549     -5.384386      6.003628
  C      -8.601375     -4.233732      6.723221
  C      -8.308966     -5.586973      4.554035
  C      -7.397201     -4.887666      3.480235
  C      -8.022222     -5.204649      2.098184
  C      -7.439316     -3.364985      3.628874
  C      -2.969588     -6.056646      8.863670
  C      -2.644553     -6.400417      7.606545
  C      -3.492576     -7.349911      6.810887
  C      -1.410976     -5.857048      6.934268
  C      -1.622905     -4.676001      5.915319
  C      -0.220926     -4.210501      5.459499
  C      -2.247864     -3.516896      6.684245
  H      -1.024759      1.417061      0.928014
  H      -1.939013      0.127895     -0.056740
  H      -1.388916     -0.133336      4.085036
  H      -0.350402      1.001668      3.177181
  H       0.126135     -0.705529      3.391124
  H      -1.524107     -2.443135      2.615880
  H      -1.884787     -2.222627      0.894933
  H      -4.210327     -0.151175      1.111203
  H      -5.493217     -1.361157      1.381066
  H      -4.240083     -1.635639      0.143812
  H      -4.929786     -1.291938      3.805795
  H      -3.273739     -1.592748      4.373677
  H      -3.639275     -0.113502      3.436912
  H      -6.648338     -7.058478      6.118104
  H      -6.841910     -6.068292      7.681847
  H      -9.699066     -4.285129      6.632544
  H      -8.292030     -3.266950      6.297335
  H      -8.344541     -4.233373      7.791634
  H      -8.292390     -6.664596      4.329187
  H      -9.342469     -5.244403      4.380386
  H      -8.099607     -6.284275      1.907029
  H      -7.410036     -4.752292      1.304258
  H      -9.037756     -4.785945      2.035252
  H      -8.479102     -3.014671      3.559397
  H      -7.018078     -3.028118      4.579263
  H      -6.859169     -2.897792      2.819629
  H      -3.862303     -6.456373      9.349960
  H      -2.352400     -5.368104      9.444679
  H      -3.887169     -6.836360      5.919700
  H      -2.891227     -8.199487      6.445879
  H      -4.333113     -7.738191      7.400861
  H      -0.717564     -5.480910      7.702232
  H      -0.886533     -6.680906      6.421346
  H       0.377730     -5.025980      5.030743
  H       0.335389     -3.804937      6.317053
  H      -0.318849     -3.416720      4.703140
  H      -3.218783     -3.792203      7.105308
  H      -1.579728     -3.237753      7.513323
  H      -2.381105     -2.643106      6.032396
  N      -4.837379     -3.471417      5.366759
  N      -5.400596     -2.669752      6.269011
  H      -5.001132     -1.723932      6.313832
  H      -5.486416     -3.089865      7.198432
87
Coordinates from ORCA-job orca E -5476.755354056519
  N      -3.893390     -3.344313      2.340232
  C      -3.880627     -4.074351      1.070787
  C      -3.097604     -5.365383      1.242161
  N      -3.637955     -6.084969      2.414214
  C      -4.839450     -6.882060      2.071710
  C      -5.815124     -6.775233      3.233722
  N      -6.013550     -5.365779      3.529364
  Mo     -4.239051     -4.428422      3.989122
  N      -2.441039     -5.069756      4.741559
  C      -1.695563     -6.009278      3.896969
  C      -2.629156     -6.901899      3.109001
  H      -1.047012     -6.671993      4.496032
  H      -1.015047     -5.472572      3.205865
  H      -3.168940     -7.561318      3.802630
  H      -2.070427     -7.536162      2.393379
  H      -6.750106     -7.295040      2.969452
  H      -5.405812     -7.321625      4.107767
  H      -5.305193     -6.439100      1.181433
  H      -4.550055     -7.922640      1.834583
  H      -3.414665     -3.493998      0.258960
  H      -4.914086     -4.304099      0.742492
  H      -2.047255     -5.116115      1.445015
  H      -3.136743     -6.002276      0.338751
  C      -1.470837      0.418867      0.870307
  C      -1.422290     -0.415037      1.921124
  C      -0.706198     -0.037931      3.189640
  C      -2.039588     -1.793445      1.882054
  C      -3.566810     -1.904306      2.230775
  C      -4.428475     -1.223772      1.151222
  C      -3.849973     -1.182488      3.547678
  C      -7.110304     -6.217375      6.637011
  C      -7.952073     -5.386918      6.006053
  C      -8.596530     -4.233573      6.723851
  C      -8.308250     -5.591666      4.556717
  C      -7.401512     -4.889000      3.480653
  C      -8.029056     -5.206384      2.100223
  C      -7.447514     -3.366009      3.631645
  C      -2.969463     -6.094055      8.865380
  C      -2.642152     -6.420429      7.604395
  C      -3.481701     -7.368899      6.798368
  C      -1.413286     -5.857904      6.938742
  C      -1.635779     -4.671840      5.928025
  C      -0.238193     -4.190239      5.475734
  C      -2.272318     -3.524934      6.704494
  H      -1.026768      1.415493      0.912769
  H      -1.953179      0.129998     -0.065618
  H      -1.357238     -0.146943      4.070069
  H      -0.330996      0.993606      3.154774
  H       0.149495     -0.714404      3.354902
  H      -1.517464     -2.448783      2.597286
  H      -1.890184     -2.223275      0.879623
  H      -4.210363     -0.147822      1.114799
  H      -5.493324     -1.355711      1.393425
  H      -4.248826     -1.632383      0.147628
  H      -4.911176     -1.282300      3.811876
  H      -3.254251     -1.599556      4.370286
  H      -3.612619     -0.115274      3.437808
  H      -6.650335     -7.061686      6.121581
  H      -6.841224     -6.071726      7.685488
  H      -9.694002     -4.275428      6.625234
  H      -8.275977     -3.268372      6.302828
  H      -8.346990     -4.237752      7.794045
  H      -8.288712     -6.669482      4.332175
  H      -9.343179     -5.253055      4.383312
  H      -8.103697     -6.286287      1.908348
  H      -7.420322     -4.751526      1.304871
  H      -9.046075     -4.790451      2.040766
  H      -8.488232     -3.017655      3.562330
  H      -7.027356     -3.029455      4.582910
  H      -6.867723     -2.895624      2.823595
  H      -3.858848     -6.506892      9.346843
  H      -2.357917     -5.406643      9.453920
  H      -3.880387     -6.849002      5.912359
  H      -2.873347     -8.209668      6.424928
  H      -4.319064     -7.770499      7.383803
  H      -0.726239     -5.479612      7.711262
  H      -0.878085     -6.671984      6.421895
  H       0.367239     -4.997394      5.041552
  H       0.314938     -3.785508      6.335757
  H      -0.343295     -3.392651      4.724975
  H      -3.242500     -3.812800      7.118787
  H      -1.610529     -3.247555      7.538751
  H      -2.410474     -2.646586      6.060740
  N      -4.842523     -3.461877      5.365834
  N      -5.394513     -2.636806      6.252434
  H      -4.989321     -1.692379      6.275500
  H      -5.486063     -3.034559      7.192105
87
Coordinates from ORCA-job orca E -5476.755462000091
  N      -3.898705     -3.338471      2.338025
  C      -3.885981     -4.069311      1.067696
  C      -3.099119     -5.357907      1.239842
  N      -3.637388     -6.077741      2.412823
  C      -4.835309     -6.880555      2.071705
  C      -5.814177     -6.773852      3.230959
  N      -6.017708     -5.363794      3.522136
  Mo     -4.248953     -4.419303      3.986532
  N      -2.455680     -5.059165      4.751651
  C      -1.701725     -5.988008      3.902180
  C      -2.625503     -6.887637      3.110875
  H      -1.043337     -6.645306      4.496360
  H      -1.028506     -5.442062      3.210528
  H      -3.162592     -7.551925      3.802069
  H      -2.058512     -7.517223      2.397490
  H      -6.747003     -7.297239      2.965579
  H      -5.405790     -7.317668      4.107099
  H      -5.299470     -6.444516      1.177125
  H      -4.542571     -7.921626      1.840561
  H      -3.422476     -3.489723      0.253940
  H      -4.919063     -4.301125      0.740788
  H      -2.049568     -5.105546      1.442999
  H      -3.135411     -5.995729      0.336877
  C      -1.459075      0.408794      0.855482
  C      -1.410214     -0.423136      1.908384
  C      -0.684649     -0.047268      3.172082
  C      -2.034482     -1.799124      1.874672
  C      -3.561747     -1.900644      2.227921
  C      -4.422970     -1.213885      1.151672
  C      -3.835230     -1.179553      3.546646
  C      -7.089065     -6.217832      6.641547
  C      -7.936548     -5.389334      6.012590
  C      -8.573738     -4.230791      6.730393
  C      -8.303370     -5.600966      4.566042
  C      -7.409477     -4.896777      3.481863
  C      -8.042772     -5.220844      2.106972
  C      -7.463157     -3.374080      3.630044
  C      -2.967994     -6.137996      8.867095
  C      -2.644785     -6.443113      7.600001
  C      -3.479889     -7.388248      6.784981
  C      -1.421958     -5.861459      6.939139
  C      -1.655973     -4.666118      5.942994
  C      -0.262856     -4.165717      5.496153
  C      -2.303304     -3.534289      6.731744
  H      -1.009936      1.403869      0.893197
  H      -1.946446      0.119711     -0.077829
  H      -1.330697     -0.152428      4.057363
  H      -0.304211      0.982930      3.133160
  H       0.169116     -0.728367      3.332807
  H      -1.514648     -2.456089      2.590465
  H      -1.889269     -2.231651      0.872755
  H      -4.198785     -0.139374      1.113809
  H      -5.487201     -1.339396      1.398269
  H      -4.249331     -1.624192      0.148018
  H      -4.897079     -1.266271      3.810610
  H      -3.242963     -1.606173      4.367541
  H      -3.585563     -0.115379      3.438112
  H      -6.633123     -7.063566      6.124196
  H      -6.811374     -6.069324      7.688086
  H      -9.671236     -4.266577      6.635703
  H      -8.251034     -3.268068      6.305350
  H      -8.319120     -4.233272      7.799190
  H      -8.280459     -6.679533      4.345448
  H      -9.341818     -5.268340      4.397934
  H      -8.110787     -6.301085      1.916632
  H      -7.442498     -4.763011      1.307387
  H      -9.063379     -4.812378      2.053200
  H      -8.506182     -3.031424      3.560598
  H      -7.043902     -3.033703      4.579858
  H      -6.886596     -2.902283      2.820641
  H      -3.852848     -6.563593      9.345757
  H      -2.357909     -5.455208      9.462582
  H      -3.881816     -6.863274      5.903730
  H      -2.867512     -8.223066      6.404886
  H      -4.314843     -7.799751      7.366971
  H      -0.737974     -5.486582      7.715975
  H      -0.879675     -6.664444      6.412458
  H       0.348403     -4.961716      5.049496
  H       0.288937     -3.767812      6.360202
  H      -0.376913     -3.359270      4.756340
  H      -3.270977     -3.837869      7.140693
  H      -1.646967     -3.259556      7.570771
  H      -2.449667     -2.649841      6.099013
  N      -4.853216     -3.448755      5.360738
  N      -5.393858     -2.597833      6.228538
  H      -4.984838     -1.654582      6.224867
  H      -5.493801     -2.967651      7.178070
87
Coordinates from ORCA-job orca E -5476.755514034126
  N      -3.902698     -3.334589      2.335538
  C      -3.890300     -4.065680      1.064427
  C      -3.101134     -5.353062      1.235823
  N      -3.637142     -6.072910      2.410007
  C      -4.833076     -6.879208      2.069724
  C      -5.811406     -6.775277      3.229564
  N      -6.018442     -5.365661      3.521383
  Mo     -4.252975     -4.415066      3.983371
  N      -2.460595     -5.052609      4.753002
  C      -1.703686     -5.977026      3.901129
  C      -2.623061     -6.880048      3.108466
  H      -1.040164     -6.631482      4.492594
  H      -1.034000     -5.427889      3.208136
  H      -3.158290     -7.547532      3.798002
  H      -2.052325     -7.506456      2.395299
  H      -6.743185     -7.300651      2.964712
  H      -5.401282     -7.319066      4.104919
  H      -5.298737     -6.445095      1.174953
  H      -4.538256     -7.919826      1.838873
  H      -3.428966     -3.486094      0.249491
  H      -4.923453     -4.298440      0.739149
  H      -2.051588     -5.099440      1.437359
  H      -3.137793     -5.991608      0.333445
  C      -1.450634      0.402342      0.852874
  C      -1.400420     -0.431087      1.903735
  C      -0.668336     -0.059619      3.165162
  C      -2.030501     -1.804240      1.869863
  C      -3.557677     -1.898216      2.225574
  C      -4.418047     -1.206515      1.151989
  C      -3.824293     -1.176801      3.545868
  C      -7.086383     -6.220495      6.649848
  C      -7.935247     -5.395929      6.017611
  C      -8.575047     -4.236866      6.732077
  C      -8.300834     -5.612000      4.571279
  C      -7.412259     -4.903063      3.486242
  C      -8.048288     -5.224603      2.111918
  C      -7.469622     -3.380360      3.638739
  C      -2.966242     -6.151229      8.868057
  C      -2.646237     -6.448577      7.598466
  C      -3.480482     -7.392989      6.781542
  C      -1.426343     -5.859990      6.938295
  C      -1.664405     -4.661751      5.947093
  C      -0.272683     -4.152131      5.504840
  C      -2.318227     -3.535742      6.738686
  H      -0.998286      1.395874      0.890847
  H      -1.943107      0.116496     -0.078907
  H      -1.310217     -0.165806      4.052496
  H      -0.285937      0.969326      3.127685
  H       0.184241     -0.742036      3.320393
  H      -1.512838     -2.463339      2.585034
  H      -1.888958     -2.237239      0.867825
  H      -4.187945     -0.133258      1.113739
  H      -5.482282     -1.326418      1.402048
  H      -4.249909     -1.617542      0.147554
  H      -4.886637     -1.256951      3.811051
  H      -3.232543     -1.607436      4.365246
  H      -3.568515     -0.113816      3.437420
  H      -6.629312     -7.066805      6.135212
  H      -6.809068     -6.067600      7.695540
  H      -9.672587     -4.276500      6.638360
  H      -8.256409     -3.274857      6.302729
  H      -8.318306     -4.234513      7.800282
  H      -8.272819     -6.690904      4.352796
  H      -9.341325     -5.285571      4.403721
  H      -8.112805     -6.304255      1.916324
  H      -7.452568     -4.760749      1.312140
  H      -9.070759     -4.820152      2.063019
  H      -8.514073     -3.039623      3.570686
  H      -7.050121     -3.041216      4.589759
  H      -6.895548     -2.905646      2.828809
  H      -3.848899     -6.581222      9.346946
  H      -2.355699     -5.470234      9.465193
  H      -3.883310     -6.867695      5.901226
  H      -2.867029     -8.226795      6.400842
  H      -4.314656     -7.806524      7.363164
  H      -0.743057     -5.486237      7.716212
  H      -0.881997     -6.659017      6.407768
  H       0.341843     -4.942379      5.052604
  H       0.277355     -3.757832      6.371261
  H      -0.390444     -3.341103      4.770365
  H      -3.286663     -3.845052      7.141069
  H      -1.667505     -3.263081      7.582254
  H      -2.464159     -2.648202      6.110290
  N      -4.858731     -3.442815      5.356665
  N      -5.394568     -2.579033      6.214836
  H      -4.983924     -1.636477      6.196862
  H      -5.496957     -2.935177      7.169357
87
Coordinates from ORCA-job orca E -5476.755583930472
  N      -3.908668     -3.327324      2.332348
  C      -3.898214     -4.059359      1.061013
  C      -3.106282     -5.345405      1.231052
  N      -3.638818     -6.064623      2.407301
  C      -4.831863     -6.875907      2.068615
  C      -5.809272     -6.774796      3.229277
  N      -6.021697     -5.365645      3.519748
  Mo     -4.261066     -4.406435      3.979428
  N      -2.470955     -5.042486      4.755723
  C      -1.708832     -5.959660      3.900834
  C      -2.621619     -6.867758      3.106237
  H      -1.038365     -6.609757      4.489114
  H      -1.044076     -5.405476      3.206665
  H      -3.154298     -7.539753      3.793233
  H      -2.045746     -7.489451      2.393183
  H      -6.739493     -7.303146      2.965292
  H      -5.396949     -7.317070      4.104516
  H      -5.300070     -6.444339      1.173947
  H      -4.533986     -7.915826      1.838370
  H      -3.441108     -3.479632      0.243882
  H      -4.932127     -4.293661      0.740015
  H      -2.056436     -5.090350      1.429131
  H      -3.144795     -5.985283      0.329807
  C      -1.427406      0.388684      0.846289
  C      -1.383889     -0.443711      1.898346
  C      -0.648130     -0.076514      3.158857
  C      -2.024519     -1.812028      1.866558
  C      -3.552118     -1.893532      2.222410
  C      -4.408601     -1.194935      1.150651
  C      -3.812160     -1.171844      3.544038
  C      -7.074347     -6.234800      6.653858
  C      -7.923786     -5.407946      6.024700
  C      -8.557087     -4.247022      6.742410
  C      -8.297145     -5.623585      4.579948
  C      -7.418348     -4.910625      3.490567
  C      -8.058996     -5.236873      2.119323
  C      -7.483626     -3.388008      3.640056
  C      -2.964247     -6.172788      8.869273
  C      -2.648252     -6.457583      7.595877
  C      -3.480725     -7.400590      6.775165
  C      -1.433443     -5.857485      6.936661
  C      -1.680219     -4.654411      5.953882
  C      -0.292131     -4.128843      5.517693
  C      -2.345225     -3.539639      6.752246
  H      -0.967284      1.378831      0.882960
  H      -1.922021      0.105680     -0.085161
  H      -1.290687     -0.176497      4.046642
  H      -0.257300      0.949399      3.119831
  H       0.199393     -0.765556      3.314556
  H      -1.512197     -2.473133      2.583620
  H      -1.885977     -2.248442      0.865709
  H      -4.170068     -0.123655      1.112309
  H      -5.473033     -1.306518      1.402983
  H      -4.246275     -1.606678      0.145769
  H      -4.875297     -1.243571      3.808448
  H      -3.222583     -1.608110      4.361986
  H      -3.548686     -0.110468      3.437162
  H      -6.623060     -7.083456      6.137765
  H      -6.790724     -6.080616      7.697617
  H      -9.655180     -4.285703      6.655190
  H      -8.241074     -3.285497      6.309818
  H      -8.292599     -4.244256      7.808815
  H      -8.267133     -6.702492      4.361456
  H      -9.340012     -5.300803      4.420021
  H      -8.117904     -6.316564      1.922705
  H      -7.470251     -4.768763      1.316900
  H      -9.084341     -4.839273      2.075321
  H      -8.530210     -3.053407      3.573205
  H      -7.063976     -3.043622      4.588863
  H      -6.914867     -2.912800      2.826470
  H      -3.843010     -6.610666      9.348171
  H      -2.354279     -5.494055      9.469526
  H      -3.885426     -6.874416      5.896626
  H      -2.864967     -8.231857      6.392405
  H      -4.313324     -7.818342      7.356094
  H      -0.751011     -5.484685      7.715724
  H      -0.885386     -6.649698      6.399784
  H       0.327827     -4.909028      5.055535
  H       0.255638     -3.740415      6.387909
  H      -0.417409     -3.310340      4.792563
  H      -3.315066     -3.858209      7.144248
  H      -1.702026     -3.272352      7.603251
  H      -2.490722     -2.646079      6.132263
  N      -4.870232     -3.430429      5.349440
  N      -5.398709     -2.544775      6.191090
  H      -4.982158     -1.605519      6.151712
  H      -5.499052     -2.879931      7.153001
87
Coordinates from ORCA-job orca E -5476.755685957754
  N      -3.920595     -3.311269      2.327960
  C      -3.915958     -4.046340      1.057517
  C      -3.117710     -5.329120      1.224854
  N      -3.642642     -6.047096      2.405370
  C      -4.829230     -6.869226      2.069650
  C      -5.805919     -6.772309      3.230762
  N      -6.030903     -5.363545      3.515429
  Mo     -4.280989     -4.386691      3.973623
  N      -2.497115     -5.020408      4.765224
  C      -1.720754     -5.920326      3.905111
  C      -2.617917     -6.840150      3.105640
  H      -1.036840     -6.560536      4.488524
  H      -1.066118     -5.353835      3.210662
  H      -3.144422     -7.522230      3.787165
  H      -2.030487     -7.451037      2.392765
  H      -6.732139     -7.308158      2.968568
  H      -5.389531     -7.308783      4.107522
  H      -5.302372     -6.443305      1.174829
  H      -4.524179     -7.907616      1.841631
  H      -3.469396     -3.466087      0.235176
  H      -4.951956     -4.285527      0.747639
  H      -2.067362     -5.070004      1.415368
  H      -3.160007     -5.971871      0.325931
  C      -1.388845      0.363805      0.834309
  C      -1.347765     -0.472637      1.882342
  C      -0.590964     -0.122606      3.135392
  C      -2.012637     -1.829262      1.853254
  C      -3.539090     -1.883446      2.217271
  C      -4.390450     -1.168190      1.153403
  C      -3.778078     -1.161068      3.543063
  C      -7.051847     -6.279614      6.654375
  C      -7.894237     -5.436023      6.037301
  C      -8.498045     -4.266762      6.767203
  C      -8.291740     -5.642839      4.597137
  C      -7.433184     -4.925161      3.496500
  C      -8.082943     -5.267994      2.132809
  C      -7.515943     -3.402370      3.631805
  C      -2.962219     -6.224008      8.871617
  C      -2.651059     -6.478947      7.590740
  C      -3.475171     -7.419729      6.758431
  C      -1.448797     -5.848813      6.936270
  C      -1.719557     -4.635708      5.972392
  C      -0.342907     -4.070799      5.549030
  C      -2.412709     -3.550281      6.787633
  H      -0.911021      1.345552      0.869814
  H      -1.899640      0.093352     -0.092318
  H      -1.223160     -0.219928      4.029934
  H      -0.187406      0.897821      3.098379
  H       0.249323     -0.821985      3.275874
  H      -1.507479     -2.498004      2.567959
  H      -1.887516     -2.268708      0.852130
  H      -4.131811     -0.101456      1.114394
  H      -5.454814     -1.260043      1.414906
  H      -4.245334     -1.581192      0.146340
  H      -4.841879     -1.213462      3.810790
  H      -3.190745     -1.610789      4.355241
  H      -3.496655     -0.103643      3.439443
  H      -6.623966     -7.136692      6.131616
  H      -6.750300     -6.129596      7.693823
  H      -9.597794     -4.289636      6.695360
  H      -8.175956     -3.307994      6.332345
  H      -8.216583     -4.271773      7.829550
  H      -8.264702     -6.721113      4.374621
  H      -9.337769     -5.320573      4.458387
  H      -8.130768     -6.348791      1.940387
  H      -7.507734     -4.795958      1.323052
  H      -9.113620     -4.884104      2.096479
  H      -8.566915     -3.082342      3.568338
  H      -7.094359     -3.040584      4.572511
  H      -6.960277     -2.929890      2.807669
  H      -3.831390     -6.683318      9.348030
  H      -2.357833     -5.548430      9.481050
  H      -3.885467     -6.890309      5.884955
  H      -2.850732     -8.241327      6.368350
  H      -4.303026     -7.851776      7.335763
  H      -0.770720     -5.475056      7.718588
  H      -0.888554     -6.623419      6.386376
  H       0.291119     -4.826218      5.065075
  H       0.199138     -3.693747      6.427774
  H      -0.488180     -3.236757      4.845339
  H      -3.385210     -3.891199      7.155479
  H      -1.785787     -3.296730      7.655519
  H      -2.559200     -2.642633      6.188304
  N      -4.901594     -3.400639      5.333061
  N      -5.414259     -2.465442      6.133217
  H      -4.984410     -1.535413      6.043802
  H      -5.504084     -2.752118      7.110941
87
Coordinates from ORCA-job orca E -5476.755719162594
  N      -3.925471     -3.308049      2.328594
  C      -3.922679     -4.042518      1.058417
  C      -3.122574     -5.324343      1.223196
  N      -3.644974     -6.043964      2.403685
  C      -4.830623     -6.867493      2.068643
  C      -5.805043     -6.773469      3.231865
  N      -6.032719     -5.365260      3.517448
  Mo     -4.284340     -4.384839      3.973650
  N      -2.500453     -5.018573      4.763283
  C      -1.721974     -5.915096      3.901656
  C      -2.617782     -6.835692      3.101622
  H      -1.037110     -6.554869      4.484307
  H      -1.068948     -5.345881      3.208350
  H      -3.142071     -7.520072      3.782398
  H      -2.029890     -7.443944      2.387012
  H      -6.730542     -7.311378      2.971618
  H      -5.385687     -7.308787      4.107718
  H      -5.306721     -6.439993      1.176208
  H      -4.523886     -7.904643      1.837642
  H      -3.479275     -3.460476      0.235676
  H      -4.959092     -4.283600      0.751362
  H      -2.072211     -5.063948      1.412027
  H      -3.165945     -5.966215      0.323714
  C      -1.371163      0.352300      0.833284
  C      -1.340458     -0.480800      1.885346
  C      -0.590323     -0.130199      3.141861
  C      -2.011170     -1.834610      1.858715
  C      -3.538595     -1.881764      2.218487
  C      -4.383956     -1.163155      1.152136
  C      -3.778361     -1.158101      3.543141
  C      -7.054753     -6.288315      6.654932
  C      -7.891061     -5.438808      6.039022
  C      -8.485018     -4.265473      6.769459
  C      -8.293044     -5.643725      4.600268
  C      -7.435339     -4.928378      3.497318
  C      -8.085461     -5.276107      2.134661
  C      -7.519480     -3.405083      3.626338
  C      -2.956251     -6.225056      8.871757
  C      -2.646873     -6.478644      7.590159
  C      -3.471004     -7.420367      6.759058
  C      -1.447544     -5.845168      6.933163
  C      -1.724111     -4.631930      5.970653
  C      -0.350930     -4.059743      5.546843
  C      -2.422545     -3.551185      6.787627
  H      -0.888457      1.331576      0.867421
  H      -1.877172      0.081028     -0.095444
  H      -1.229248     -0.220967      4.033310
  H      -0.181423      0.888401      3.102872
  H       0.246154     -0.834091      3.290726
  H      -1.510670     -2.503499      2.576731
  H      -1.884943     -2.277770      0.859227
  H      -4.121107     -0.097434      1.113718
  H      -5.449332     -1.250494      1.410390
  H      -4.237757     -1.576673      0.145552
  H      -4.843057     -1.205491      3.806995
  H      -3.196262     -1.610746      4.357214
  H      -3.491810     -0.101994      3.441175
  H      -6.634119     -7.149106      6.132848
  H      -6.750901     -6.139436      7.693712
  H      -9.585407     -4.283589      6.703244
  H      -8.160562     -3.308983      6.331671
  H      -8.198757     -4.270375      7.830526
  H      -8.269098     -6.721859      4.377018
  H      -9.338496     -5.318839      4.464565
  H      -8.132304     -6.357499      1.945797
  H      -7.510957     -4.805981      1.323389
  H      -9.116361     -4.893313      2.097559
  H      -8.570865     -3.086914      3.564515
  H      -7.095480     -3.037479      4.563762
  H      -6.967025     -2.935697      2.798586
  H      -3.823195     -6.686718      9.349867
  H      -2.352425     -5.548292      9.480434
  H      -3.883097     -6.891940      5.885591
  H      -2.845821     -8.241194      6.368460
  H      -4.297681     -7.853096      7.337471
  H      -0.768377     -5.469987      7.713816
  H      -0.886717     -6.617938      6.381495
  H       0.286075     -4.810723      5.060189
  H       0.190248     -3.682515      6.426148
  H      -0.501105     -3.224494      4.845877
  H      -3.394703     -3.895336      7.154084
  H      -1.796524     -3.297777      7.656434
  H      -2.571074     -2.642969      6.189494
  N      -4.906713     -3.401383      5.334961
  N      -5.420942     -2.462915      6.131406
  H      -4.989731     -1.533974      6.040644
  H      -5.507146     -2.748101      7.110074
87
Coordinates from ORCA-job orca E -5476.755752261763
  N      -3.930393     -3.304810      2.332709
  C      -3.929913     -4.038690      1.062936
  C      -3.126771     -5.318865      1.224885
  N      -3.646522     -6.041398      2.404549
  C      -4.831280     -6.866239      2.070135
  C      -5.803656     -6.774837      3.235346
  N      -6.034738     -5.366918      3.520434
  Mo     -4.287835     -4.383788      3.977428
  N      -2.503816     -5.017888      4.763924
  C      -1.722096     -5.910766      3.901303
  C      -2.616571     -6.831388      3.100003
  H      -1.038180     -6.551140      4.484436
  H      -1.069631     -5.338006      3.211019
  H      -3.138303     -7.518145      3.780453
  H      -2.028342     -7.437011      2.383372
  H      -6.728028     -7.316197      2.978113
  H      -5.380769     -7.307048      4.111227
  H      -5.310289     -6.436916      1.180110
  H      -4.522485     -7.901999      1.836012
  H      -3.490494     -3.454516      0.239657
  H      -4.966513     -4.283072      0.758960
  H      -2.076876     -5.055898      1.413153
  H      -3.169635     -5.959046      0.324042
  C      -1.368163      0.346397      0.831271
  C      -1.335939     -0.487184      1.882781
  C      -0.579667     -0.140134      3.136558
  C      -2.012016     -1.838228      1.858923
  C      -3.538605     -1.880036      2.223017
  C      -4.383093     -1.156773      1.158905
  C      -3.772609     -1.156306      3.548182
  C      -7.065842     -6.300381      6.650310
  C      -7.892105     -5.440744      6.036070
  C      -8.471934     -4.261198      6.767079
  C      -8.297822     -5.641924      4.598485
  C      -7.437354     -4.931030      3.494121
  C      -8.084501     -5.286240      2.131856
  C      -7.522997     -3.406940      3.614191
  C      -2.949564     -6.226010      8.873641
  C      -2.641489     -6.478460      7.591420
  C      -3.465506     -7.420591      6.761122
  C      -1.445088     -5.842248      6.931992
  C      -1.727547     -4.628335      5.971463
  C      -0.357818     -4.050983      5.546055
  C      -2.428615     -3.551771      6.791760
  H      -0.880924      1.323229      0.863674
  H      -1.879153      0.077423     -0.095430
  H      -1.214091     -0.232702      4.030931
  H      -0.170270      0.878145      3.098318
  H       0.256659     -0.844921      3.279794
  H      -1.511018     -2.509296      2.574467
  H      -1.891282     -2.281830      0.858838
  H      -4.116901     -0.091982      1.122286
  H      -5.448685     -1.240872      1.417625
  H      -4.239215     -1.568643      0.151286
  H      -4.837185     -1.198555      3.813379
  H      -3.192557     -1.612897      4.361635
  H      -3.480416     -0.101805      3.447579
  H      -6.655251     -7.165942      6.127829
  H      -6.760121     -6.155972      7.689157
  H      -9.572909     -4.270047      6.707077
  H      -8.140710     -3.308411      6.326832
  H      -8.181654     -4.267159      7.826898
  H      -8.278941     -6.719696      4.373323
  H      -9.341791     -5.311727      4.463885
  H      -8.130693     -6.368870      1.950132
  H      -7.508024     -4.820902      1.319273
  H      -9.115233     -4.903401      2.090518
  H      -8.574930     -3.090466      3.553858
  H      -7.096702     -3.032016      4.547741
  H      -6.973116     -2.941377      2.782563
  H      -3.814503     -6.690081      9.352976
  H      -2.346551     -5.548286      9.481993
  H      -3.879511     -6.892311      5.888269
  H      -2.839790     -8.240067      6.368454
  H      -4.290954     -7.854644      7.340170
  H      -0.764371     -5.466217      7.710915
  H      -0.884330     -6.613398      6.378161
  H       0.281351     -4.798660      5.057294
  H       0.183156     -3.673250      6.425720
  H      -0.511988     -3.214978      4.847405
  H      -3.400143     -3.897387      7.158499
  H      -1.801514     -3.299440      7.660341
  H      -2.579217     -2.643194      6.195123
  N      -4.912376     -3.403581      5.340381
  N      -5.430655     -2.463148      6.132415
  H      -5.000401     -1.533915      6.040634
  H      -5.513474     -2.747037      7.112218
87
Coordinates from ORCA-job orca E -5476.755770262797
  N      -3.935844     -3.301360      2.336342
  C      -3.938429     -4.035272      1.066677
  C      -3.131375     -5.313377      1.226156
  N      -3.647733     -6.038211      2.405636
  C      -4.831325     -6.865216      2.072845
  C      -5.802324     -6.775167      3.239328
  N      -6.036874     -5.367333      3.522970
  Mo     -4.292385     -4.381309      3.981255
  N      -2.508657     -5.014924      4.766677
  C      -1.723196     -5.903226      3.902238
  C      -2.614926     -6.825288      3.099666
  H      -1.038123     -6.542922      4.484651
  H      -1.072755     -5.326265      3.213918
  H      -3.133602     -7.514676      3.779859
  H      -2.025131     -7.428107      2.381900
  H      -6.725583     -7.320076      2.985303
  H      -5.376395     -7.303927      4.115724
  H      -5.312288     -6.436407      1.183623
  H      -4.520636     -7.900220      1.838028
  H      -3.503963     -3.449940      0.241659
  H      -4.975245     -4.282978      0.766605
  H      -2.082143     -5.047283      1.413717
  H      -3.173158     -5.952506      0.324444
  C      -1.363018      0.338443      0.824937
  C      -1.330220     -0.494954      1.876785
  C      -0.567653     -0.150963      3.127520
  C      -2.011929     -1.843170      1.856463
  C      -3.537357     -1.878683      2.226570
  C      -4.382166     -1.150298      1.165922
  C      -3.762497     -1.155262      3.553041
  C      -7.080341     -6.317796      6.647137
  C      -7.896197     -5.447801      6.033697
  C      -8.463340     -4.262803      6.765434
  C      -8.302697     -5.643863      4.595723
  C      -7.439756     -4.933392      3.492249
  C      -8.083149     -5.291655      2.129175
  C      -7.526958     -3.408819      3.609774
  C      -2.941453     -6.233703      8.875668
  C      -2.635670     -6.480844      7.591868
  C      -3.458799     -7.422575      6.760419
  C      -1.443123     -5.838526      6.931538
  C      -1.732660     -4.623319      5.974680
  C      -0.366785     -4.038110      5.548604
  C      -2.437793     -3.552650      6.798791
  H      -0.871326      1.313071      0.854986
  H      -1.878307      0.071162     -0.099811
  H      -1.197788     -0.244338      4.025054
  H      -0.156845      0.866887      3.088935
  H       0.268320     -0.857619      3.265763
  H      -1.510637     -2.516544      2.569763
  H      -1.897118     -2.287384      0.855961
  H      -4.112146     -0.086373      1.130214
  H      -5.447396     -1.230764      1.427264
  H      -4.242410     -1.561117      0.157178
  H      -4.826554     -1.189885      3.821059
  H      -3.183906     -1.617533      4.364670
  H      -3.462614     -0.102901      3.453401
  H      -6.679999     -7.187249      6.123471
  H      -6.773628     -6.179160      7.686457
  H      -9.564545     -4.260818      6.707445
  H      -8.122557     -3.313475      6.325222
  H      -8.172273     -4.271724      7.825110
  H      -8.286905     -6.721073      4.367265
  H      -9.345591     -5.310131      4.460862
  H      -8.128298     -6.374961      1.950677
  H      -7.504779     -4.828178      1.316805
  H      -9.113843     -4.909012      2.084684
  H      -8.579105     -3.093085      3.549788
  H      -7.100477     -3.031279      4.542476
  H      -6.977722     -2.943798      2.777409
  H      -3.803940     -6.702203      9.355119
  H      -2.339222     -5.556248      9.485130
  H      -3.875322     -6.893002      5.889430
  H      -2.832032     -8.239396      6.363920
  H      -4.282427     -7.860230      7.339327
  H      -0.762090     -5.461843      7.709868
  H      -0.880746     -6.606226      6.374757
  H       0.275581     -4.781083      5.057083
  H       0.173547     -3.659880      6.428517
  H      -0.526124     -3.200860      4.852773
  H      -3.408144     -3.902446      7.164424
  H      -1.811467     -3.301375      7.667997
  H      -2.591711     -2.642719      6.205282
  N      -4.917019     -3.400847      5.344125
  N      -5.434481     -2.452243      6.127094
  H      -5.004885     -1.523508      6.025594
  H      -5.517216     -2.725867      7.110080
87
Coordinates from ORCA-job orca E -5476.755775612102
  N      -3.938638     -3.301083      2.338912
  C      -3.941488     -4.034692      1.068886
  C      -3.132565     -5.311931      1.227171
  N      -3.647994     -6.038663      2.405734
  C      -4.831802     -6.865512      2.073404
  C      -5.801678     -6.776269      3.241107
  N      -6.036260     -5.368648      3.525881
  Mo     -4.291794     -4.382811      3.984171
  N      -2.507005     -5.016119      4.766112
  C      -1.721941     -5.904573      3.901163
  C      -2.614705     -6.825810      3.098758
  H      -1.037715     -6.545247      4.483461
  H      -1.071228     -5.327293      3.213455
  H      -3.132502     -7.515097      3.779853
  H      -2.025666     -7.428862      2.380473
  H      -6.725130     -7.321942      2.989197
  H      -5.374010     -7.304490      4.116982
  H      -5.313614     -6.436081      1.184925
  H      -4.521169     -7.900271      1.837275
  H      -3.508665     -3.448892      0.243343
  H      -4.978084     -4.283772      0.769349
  H      -2.083896     -5.044342      1.415757
  H      -3.172699     -5.949916      0.324514
  C      -1.366204      0.337110      0.824762
  C      -1.332049     -0.495549      1.876922
  C      -0.567075     -0.150918      3.126147
  C      -2.014001     -1.843593      1.857975
  C      -3.539258     -1.878848      2.229392
  C      -4.384314     -1.149736      1.169114
  C      -3.763900     -1.155778      3.555927
  C      -7.092078     -6.321596      6.644986
  C      -7.903546     -5.448227      6.029962
  C      -8.469042     -4.261604      6.760701
  C      -8.306135     -5.642671      4.590724
  C      -7.438272     -4.932966      3.490055
  C      -8.077383     -5.289863      2.124976
  C      -7.523429     -3.408329      3.608866
  C      -2.935692     -6.227659      8.878009
  C      -2.632605     -6.477265      7.594095
  C      -3.458386     -7.418769      6.765304
  C      -1.440270     -5.837869      6.930868
  C      -1.728836     -4.623390      5.973025
  C      -0.362281     -4.041558      5.544444
  C      -2.430648     -3.549860      6.796121
  H      -0.874333      1.311764      0.853625
  H      -1.882927      0.069277     -0.099095
  H      -1.194642     -0.245855      4.025073
  H      -0.157741      0.867479      3.087342
  H       0.270004     -0.856415      3.262030
  H      -1.512250     -2.517248      2.570754
  H      -1.900583     -2.288127      0.857499
  H      -4.114692     -0.085644      1.134151
  H      -5.449508     -1.230850      1.430260
  H      -4.244131     -1.559774      0.160078
  H      -4.827864     -1.189781      3.824053
  H      -3.185989     -1.618673      4.367825
  H      -3.463218     -0.103719      3.456456
  H      -6.693951     -7.192380      6.121610
  H      -6.787837     -6.185640      7.685408
  H      -9.570211     -4.258050      6.703305
  H      -8.126418     -3.313404      6.319431
  H      -8.178076     -4.269623      7.820465
  H      -8.291287     -6.719666      4.361366
  H      -9.348043     -5.306927      4.452008
  H      -8.123458     -6.373265      1.947116
  H      -7.495527     -4.827696      1.314304
  H      -9.107296     -4.905300      2.076905
  H      -8.575020     -3.090583      3.548330
  H      -7.097224     -3.032740      4.542588
  H      -6.972452     -2.943219      2.777752
  H      -3.798296     -6.693986      9.359366
  H      -2.331288     -5.550347      9.485453
  H      -3.874620     -6.889552      5.894067
  H      -2.833924     -8.237417      6.368993
  H      -4.282346     -7.854074      7.345538
  H      -0.757005     -5.462017      7.707624
  H      -0.880653     -6.607334      6.373765
  H       0.278908     -4.786826      5.054883
  H       0.179000     -3.661562      6.422952
  H      -0.520247     -3.205929      4.846349
  H      -3.400110     -3.897738      7.165487
  H      -1.801994     -3.296546      7.662810
  H      -2.585782     -2.641467      6.200697
  N      -4.915160     -3.405219      5.349693
  N      -5.436566     -2.460445      6.134333
  H      -5.009336     -1.530157      6.036432
  H      -5.522052     -2.736065      7.116505
87
Coordinates from ORCA-job orca E -5476.755781054792
  N      -3.942686     -3.297770      2.339102
  C      -3.946916     -4.032096      1.069102
  C      -3.135310     -5.307976      1.226382
  N      -3.648590     -6.035658      2.405168
  C      -4.830982     -6.864820      2.073746
  C      -5.800803     -6.775883      3.241568
  N      -6.037692     -5.368329      3.525158
  Mo     -4.295758     -4.379349      3.984498
  N      -2.511940     -5.011890      4.768369
  C      -1.724031     -5.896501      3.901878
  C      -2.613667     -6.820238      3.098536
  H      -1.036821     -6.535149      4.482792
  H      -1.075719     -5.316337      3.214180
  H      -3.129681     -7.511293      3.779208
  H      -2.022197     -7.421439      2.380666
  H      -6.723601     -7.323281      2.991111
  H      -5.371890     -7.302475      4.117798
  H      -5.313438     -6.437458      1.184617
  H      -4.519087     -7.899516      1.838787
  H      -3.517457     -3.446375      0.241779
  H      -4.983805     -4.282969      0.772399
  H      -2.087073     -5.038303      1.414404
  H      -3.174589     -5.945934      0.323678
  C      -1.360235      0.331389      0.821944
  C      -1.326411     -0.501849      1.873420
  C      -0.556820     -0.160415      3.120761
  C      -2.013053     -1.847452      1.855202
  C      -3.537752     -1.877175      2.229417
  C      -4.382398     -1.144206      1.171490
  C      -3.757247     -1.154633      3.557184
  C      -7.091279     -6.328011      6.644748
  C      -7.900336     -5.451508      6.030444
  C      -8.459926     -4.262128      6.761678
  C      -8.305723     -5.645476      4.591988
  C      -7.440516     -4.935276      3.489510
  C      -8.079950     -5.295378      2.125657
  C      -7.528634     -3.410717      3.606172
  C      -2.930683     -6.238466      8.879777
  C      -2.630677     -6.481732      7.593972
  C      -3.455742     -7.422307      6.763502
  C      -1.441772     -5.836283      6.930557
  C      -1.735500     -4.619993      5.976891
  C      -0.371246     -4.030993      5.550247
  C      -2.441838     -3.552220      6.803624
  H      -0.865332      1.304574      0.850379
  H      -1.880171      0.065890     -0.100803
  H      -1.181427     -0.256195      4.021446
  H      -0.146039      0.857340      3.082509
  H       0.279684     -0.867162      3.252611
  H      -1.512598     -2.523039      2.567021
  H      -1.903136     -2.292336      0.854579
  H      -4.109304     -0.080991      1.136844
  H      -5.447261     -1.222147      1.434955
  H      -4.245675     -1.553847      0.161857
  H      -4.821127     -1.184225      3.826439
  H      -3.179917     -1.620961      4.367546
  H      -3.452394     -0.103660      3.458516
  H      -6.698381     -7.201316      6.121218
  H      -6.784324     -6.192814      7.684356
  H      -9.561068     -4.254374      6.706597
  H      -8.114546     -3.315595      6.319061
  H      -8.166588     -4.270592      7.820716
  H      -8.290834     -6.722451      4.362903
  H      -9.348167     -5.310004      4.455373
  H      -8.124079     -6.379138      1.949510
  H      -7.499597     -4.833386      1.313732
  H      -9.110711     -4.912750      2.077630
  H      -8.581141     -3.095051      3.546983
  H      -7.101538     -3.032986      4.538496
  H      -6.980121     -2.946010      2.772952
  H      -3.790843     -6.708976      9.361444
  H      -2.326345     -5.562118      9.488303
  H      -3.873152     -6.891820      5.893844
  H      -2.830486     -8.239351      6.365077
  H      -4.278602     -7.860282      7.343350
  H      -0.758686     -5.460644      7.707554
  H      -0.880409     -6.602158      6.370204
  H       0.272618     -4.771943      5.057429
  H       0.169017     -3.652222      6.429809
  H      -0.532815     -3.193242      4.855264
  H      -3.410560     -3.905401      7.170039
  H      -1.815462     -3.300492      7.672360
  H      -2.599497     -2.641447      6.212492
  N      -4.921026     -3.401526      5.349188
  N      -5.440703     -2.448740      6.125688
  H      -5.011595     -1.520167      6.018842
  H      -5.525988     -2.714365      7.110415
87
Coordinates from ORCA-job orca E -5476.755783823612
  N      -3.942782     -3.298298      2.339578
  C      -3.947001     -4.032679      1.069547
  C      -3.135279     -5.308563      1.226452
  N      -3.648423     -6.036621      2.405000
  C      -4.831114     -6.865356      2.073737
  C      -5.800799     -6.775866      3.241623
  N      -6.036750     -5.368352      3.525712
  Mo     -4.294547     -4.380248      3.985176
  N      -2.510132     -5.012698      4.767845
  C      -1.723466     -5.898205      3.901227
  C      -2.613882     -6.821645      3.098328
  H      -1.036159     -6.537026      4.481860
  H      -1.075043     -5.318862      3.212889
  H      -3.130183     -7.512178      3.779327
  H      -2.022815     -7.423440      2.380654
  H      -6.724071     -7.322476      2.991278
  H      -5.372074     -7.303069      4.117608
  H      -5.313268     -6.438318      1.184300
  H      -4.519896     -7.900348      1.839218
  H      -3.517907     -3.447058      0.241938
  H      -4.984016     -4.283416      0.773202
  H      -2.087099     -5.038770      1.414593
  H      -3.174351     -5.946304      0.323618
  C      -1.361003      0.330415      0.820234
  C      -1.328663     -0.500641      1.873658
  C      -0.562366     -0.155588      3.121993
  C      -2.013834     -1.846977      1.856796
  C      -3.538632     -1.877530      2.229919
  C      -4.383236     -1.145289      1.171479
  C      -3.759553     -1.154970      3.557609
  C      -7.093312     -6.325972      6.644567
  C      -7.902672     -5.450456      6.029220
  C      -8.464465     -4.261742      6.759808
  C      -8.305878     -5.644521      4.590158
  C      -7.439228     -4.934057      3.489068
  C      -8.077726     -5.292622      2.124385
  C      -7.526266     -3.409635      3.607302
  C      -2.928267     -6.237453      8.880955
  C      -2.629785     -6.481466      7.594926
  C      -3.456678     -7.421166      6.765292
  C      -1.440591     -5.837747      6.930338
  C      -1.732963     -4.621684      5.976133
  C      -0.367763     -4.034702      5.549339
  C      -2.438068     -3.552518      6.802206
  H      -0.867549      1.304355      0.847721
  H      -1.878565      0.062499     -0.103155
  H      -1.189108     -0.249674      4.021619
  H      -0.152364      0.862472      3.081968
  H       0.274583     -0.861404      3.257446
  H      -1.513622     -2.520995      2.570275
  H      -1.902636     -2.293408      0.856928
  H      -4.111019     -0.081869      1.136987
  H      -5.448123     -1.224220      1.434526
  H      -4.245661     -1.554786      0.161934
  H      -4.823551     -1.186103      3.826459
  H      -3.181680     -1.620272      4.368110
  H      -3.456302     -0.103480      3.458835
  H      -6.698991     -7.198923      6.121467
  H      -6.787585     -6.190423      7.684463
  H      -9.565539     -4.255281      6.703196
  H      -8.119650     -3.314852      6.317502
  H      -8.172213     -4.269889      7.819164
  H      -8.290570     -6.721572      4.361420
  H      -9.348107     -5.309099      4.452205
  H      -8.122551     -6.376201      1.947269
  H      -7.496298     -4.830513      1.313284
  H      -9.108115     -4.909184      2.075475
  H      -8.578376     -3.093015      3.547225
  H      -7.099873     -3.033704      4.540616
  H      -6.976453     -2.944602      2.775164
  H      -3.788600     -6.706710      9.363540
  H      -2.322521     -5.561627      9.488628
  H      -3.873367     -6.890238      5.895577
  H      -2.832936     -8.239488      6.367098
  H      -4.280007     -7.857579      7.345685
  H      -0.756630     -5.462621      7.706835
  H      -0.880483     -6.604601      6.369988
  H       0.275502     -4.777093      5.057878
  H       0.172503     -3.655337      6.428573
  H      -0.527885     -3.197799      4.852946
  H      -3.407056     -3.904773      7.168771
  H      -1.811542     -3.300825      7.670854
  H      -2.594982     -2.641737      6.210861
  N      -4.919181     -3.402860      5.350321
  N      -5.439002     -2.450774      6.127671
  H      -5.008983     -1.522524      6.022144
  H      -5.524703     -2.717139      7.112273
87
Coordinates from ORCA-job orca E -5476.755785895606
  N      -3.944638     -3.298041      2.340176
  C      -3.949401     -4.032616      1.070301
  C      -3.136682     -5.308008      1.226240
  N      -3.648624     -6.037040      2.404615
  C      -4.831209     -6.866077      2.073989
  C      -5.800541     -6.776139      3.242137
  N      -6.036209     -5.368684      3.526356
  Mo     -4.294206     -4.380618      3.985978
  N      -2.509075     -5.012369      4.767143
  C      -1.723030     -5.897691      3.899883
  C      -2.613580     -6.821623      3.097600
  H      -1.034686     -6.536038      4.479814
  H      -1.075422     -5.318309      3.210773
  H      -3.129486     -7.512070      3.778960
  H      -2.022498     -7.423498      2.380013
  H      -6.724064     -7.322475      2.992236
  H      -5.371542     -7.303470      4.117929
  H      -5.313534     -6.439925      1.184236
  H      -4.520151     -7.901305      1.840210
  H      -3.521774     -3.446779      0.242064
  H      -4.986696     -4.283956      0.775378
  H      -2.088656     -5.037282      1.413977
  H      -3.175564     -5.945385      0.323145
  C      -1.359550      0.328071      0.820810
  C      -1.329050     -0.501913      1.875109
  C      -0.564019     -0.155872      3.123962
  C      -2.014910     -1.847868      1.858617
  C      -3.539927     -1.877443      2.230588
  C      -4.383665     -1.144815      1.171762
  C      -3.761857     -1.154930      3.558313
  C      -7.095807     -6.325456      6.644093
  C      -7.904360     -5.449798      6.027951
  C      -8.466521     -4.261126      6.758291
  C      -8.306494     -5.643518      4.588503
  C      -7.438513     -4.933669      3.488188
  C      -8.075900     -5.292302      2.122942
  C      -7.524877     -3.409315      3.605976
  C      -2.923240     -6.237090      8.882729
  C      -2.627531     -6.480891      7.596012
  C      -3.456934     -7.419353      6.767396
  C      -1.438920     -5.838020      6.929377
  C      -1.731581     -4.621992      5.975257
  C      -0.366366     -4.035147      5.548175
  C      -2.436803     -3.552798      6.801317
  H      -0.865692      1.301876      0.847929
  H      -1.876127      0.059562     -0.102944
  H      -1.191813     -0.248947      4.022933
  H      -0.153756      0.862128      3.083327
  H       0.272834     -0.861624      3.260868
  H      -1.515647     -2.521572      2.573063
  H      -1.903348     -2.295269      0.859270
  H      -4.111087     -0.081461      1.137609
  H      -5.448691     -1.223566      1.434390
  H      -4.245750     -1.554135      0.162183
  H      -4.826025     -1.187093      3.826446
  H      -3.183808     -1.619727      4.368911
  H      -3.459732     -0.103054      3.459831
  H      -6.701426     -7.198678      6.121466
  H      -6.790903     -6.189875      7.684256
  H      -9.567584     -4.254735      6.700525
  H      -8.121399     -3.314102      6.316376
  H      -8.174975     -4.269604      7.817901
  H      -8.291633     -6.720676      4.360148
  H      -9.348346     -5.307390      4.449938
  H      -8.121195     -6.375857      1.945931
  H      -7.493381     -4.830780      1.312296
  H      -9.105978     -4.908346      2.072567
  H      -8.576687     -3.092297      3.544983
  H      -7.098832     -3.033642      4.539468
  H      -6.974259     -2.944981      2.774114
  H      -3.783028     -6.705733      9.366903
  H      -2.315677     -5.561935      9.489355
  H      -3.873041     -6.887744      5.897815
  H      -2.835038     -8.239062      6.369128
  H      -4.280633     -7.854042      7.348597
  H      -0.753554     -5.463249      7.704820
  H      -0.880146     -6.605350      6.368285
  H       0.277083     -4.777984      5.057527
  H       0.173642     -3.654961      6.427206
  H      -0.526309     -3.198997      4.850784
  H      -3.405993     -3.905185      7.167435
  H      -1.810472     -3.301292      7.670263
  H      -2.593524     -2.641697      6.210339
  N      -4.919144     -3.404241      5.351704
  N      -5.439518     -2.451720      6.128517
  H      -5.007907     -1.524169      6.023757
  H      -5.525206     -2.718139      7.113109
87
Coordinates from ORCA-job orca E -5476.755787610927
  N      -3.946534     -3.297635      2.341098
  C      -3.951943     -4.032279      1.071395
  C      -3.138065     -5.307032      1.226336
  N      -3.648746     -6.037225      2.404422
  C      -4.831119     -6.866653      2.074361
  C      -5.800468     -6.776216      3.242509
  N      -6.036075     -5.368755      3.526528
  Mo     -4.294311     -4.380831      3.987013
  N      -2.508557     -5.011842      4.767014
  C      -1.722625     -5.896444      3.898966
  C      -2.612948     -6.820977      3.097084
  H      -1.033260     -6.534289      4.478236
  H      -1.075990     -5.316448      3.209445
  H      -3.128333     -7.511577      3.778708
  H      -2.021632     -7.422654      2.379515
  H      -6.724075     -7.322519      2.992799
  H      -5.371411     -7.303378      4.118366
  H      -5.313410     -6.441468      1.184142
  H      -4.519959     -7.902067      1.841538
  H      -3.525752     -3.446034      0.242705
  H      -4.989432     -4.284474      0.777823
  H      -2.090256     -5.035203      1.413757
  H      -3.176596     -5.943887      0.322838
  C      -1.358293      0.325090      0.819721
  C      -1.329018     -0.503550      1.875147
  C      -0.564941     -0.156196      3.124201
  C      -2.015679     -1.849093      1.859888
  C      -3.540730     -1.877347      2.231619
  C      -4.383699     -1.143763      1.172883
  C      -3.762444     -1.154982      3.559509
  C      -7.097430     -6.324975      6.643045
  C      -7.905569     -5.449258      6.026643
  C      -8.467957     -4.260607      6.756882
  C      -8.307193     -5.642871      4.587078
  C      -7.438350     -4.933505      3.487120
  C      -8.074681     -5.292807      2.121549
  C      -7.524746     -3.409049      3.604242
  C      -2.918124     -6.238495      8.884548
  C      -2.625222     -6.481160      7.596983
  C      -3.457084     -7.417849      6.768857
  C      -1.437432     -5.838593      6.928602
  C      -1.730944     -4.622129      5.975229
  C      -0.366091     -4.034698      5.548074
  C      -2.436504     -3.553745      6.802119
  H      -0.863991      1.298664      0.845888
  H      -1.874298      0.055651     -0.104073
  H      -1.193419     -0.248297      4.022806
  H      -0.154750      0.861788      3.082675
  H       0.271975     -0.861671      3.262368
  H      -1.516925     -2.522428      2.575036
  H      -1.904436     -2.297613      0.860988
  H      -4.110268     -0.080621      1.139181
  H      -5.448835     -1.221808      1.435343
  H      -4.245942     -1.552782      0.163162
  H      -4.826686     -1.187137      3.827419
  H      -3.184454     -1.620096      4.369903
  H      -3.460308     -0.103084      3.461447
  H      -6.702756     -7.198219      6.120537
  H      -6.793112     -6.189533      7.683374
  H      -9.568953     -4.253965      6.698184
  H      -8.122341     -3.313525      6.315564
  H      -8.177259     -4.269552      7.816622
  H      -8.292589     -6.720095      4.358968
  H      -9.348848     -5.306279      4.448233
  H      -8.119850     -6.376485      1.945019
  H      -7.491446     -4.831712      1.311117
  H      -9.104737     -4.908842      2.070004
  H      -8.576573     -3.092054      3.542775
  H      -7.098909     -3.033168      4.537783
  H      -6.973721     -2.945033      2.772371
  H      -3.777258     -6.706968      9.369997
  H      -2.308796     -5.564463      9.490617
  H      -3.872692     -6.885036      5.899803
  H      -2.836994     -8.238554      6.369813
  H      -4.281081     -7.851222      7.350592
  H      -0.750688     -5.464358      7.703077
  H      -0.879897     -6.606001      6.366397
  H       0.277823     -4.777456      5.057853
  H       0.173524     -3.653913      6.427143
  H      -0.526308     -3.199016      4.850230
  H      -3.405957     -3.906403      7.167313
  H      -1.810487     -3.303154      7.671625
  H      -2.592910     -2.642015      6.212067
  N      -4.919613     -3.405150      5.353029
  N      -5.440259     -2.451406      6.128548
  H      -5.007565     -1.524428      6.023094
  H      -5.525580     -2.717077      7.113412
87
Coordinates from ORCA-job orca E -5476.755789622960
  N      -3.949373     -3.296971      2.342235
  C      -3.955720     -4.031685      1.072689
  C      -3.140129     -5.305499      1.226412
  N      -3.648871     -6.037107      2.404349
  C      -4.830710     -6.867527      2.075194
  C      -5.800296     -6.776529      3.243171
  N      -6.036301     -5.368983      3.526455
  Mo     -4.294982     -4.380847      3.988196
  N      -2.508497     -5.010497      4.767182
  C      -1.722093     -5.893531      3.897920
  C      -2.611651     -6.819251      3.096596
  H      -1.031072     -6.530437      4.476225
  H      -1.077178     -5.312140      3.207975
  H      -3.125997     -7.510306      3.778573
  H      -2.019786     -7.420363      2.378977
  H      -6.723700     -7.323228      2.993538
  H      -5.371185     -7.303119      4.119341
  H      -5.313039     -6.443854      1.184293
  H      -4.518935     -7.903092      1.843822
  H      -3.531361     -3.444834      0.243503
  H      -4.993350     -4.285214      0.780784
  H      -2.092591     -5.032138      1.413174
  H      -3.178331     -5.941774      0.322452
  C      -1.356535      0.321303      0.818728
  C      -1.328095     -0.506516      1.874770
  C      -0.563289     -0.159215      3.123422
  C      -2.016641     -1.851118      1.860645
  C      -3.541636     -1.877196      2.232901
  C      -4.383764     -1.142027      1.174627
  C      -3.762083     -1.155031      3.561112
  C      -7.100180     -6.326481      6.641727
  C      -7.906921     -5.449687      6.025130
  C      -8.468043     -4.260479      6.755364
  C      -8.308479     -5.642593      4.585354
  C      -7.438615     -4.933914      3.485821
  C      -8.073683     -5.293752      2.119775
  C      -7.524960     -3.409297      3.602172
  C      -2.911308     -6.240932      8.886814
  C      -2.622236     -6.481311      7.597967
  C      -3.457422     -7.415321      6.770141
  C      -1.435689     -5.838626      6.927495
  C      -1.731089     -4.621295      5.975651
  C      -0.367238     -4.031702      5.548599
  C      -2.437872     -3.554862      6.804020
  H      -0.860789      1.294157      0.843925
  H      -1.873130      0.051727     -0.104705
  H      -1.191517     -0.250494      4.022212
  H      -0.152445      0.858497      3.081387
  H       0.273270     -0.865073      3.261448
  H      -1.518330     -2.524731      2.575830
  H      -1.906667     -2.300382      0.861936
  H      -4.108673     -0.079302      1.141338
  H      -5.448990     -1.218542      1.437243
  H      -4.246866     -1.550778      0.164651
  H      -4.826333     -1.186342      3.829171
  H      -3.184305     -1.621089      4.371134
  H      -3.459049     -0.103354      3.463514
  H      -6.706240     -7.199988      6.119290
  H      -6.796346     -6.191620      7.682322
  H      -9.568982     -4.251776      6.694973
  H      -8.120149     -3.313628      6.315278
  H      -8.178905     -4.270836      7.815556
  H      -8.294897     -6.719826      4.356993
  H      -9.349721     -5.304888      4.446393
  H      -8.118799     -6.377493      1.943653
  H      -7.489602     -4.833085      1.309720
  H      -9.103639     -4.909717      2.067038
  H      -8.576598     -3.092330      3.539457
  H      -7.100001     -3.032984      4.535948
  H      -6.972953     -2.945649      2.770869
  H      -3.769539     -6.709495      9.373757
  H      -2.299565     -5.568759      9.492525
  H      -3.872432     -6.880686      5.901928
  H      -2.839706     -8.237163      6.369723
  H      -4.281834     -7.847119      7.352431
  H      -0.747075     -5.465221      7.700705
  H      -0.879699     -6.605782      6.363433
  H       0.277801     -4.773434      5.058241
  H       0.171722     -3.650375      6.427888
  H      -0.528737     -3.196155      4.850920
  H      -3.407485     -3.908553      7.167869
  H      -1.812483     -3.305410      7.674323
  H      -2.594398     -2.642281      6.215259
  N      -4.920888     -3.405989      5.354471
  N      -5.441629     -2.450290      6.128016
  H      -5.007699     -1.524041      6.021271
  H      -5.526570     -2.714730      7.113217
87
Coordinates from ORCA-job orca E -5476.755791168510
  N      -3.951513     -3.296445      2.342821
  C      -3.958445     -4.031102      1.073286
  C      -3.141606     -5.304237      1.226258
  N      -3.648921     -6.036740      2.404191
  C      -4.830225     -6.868084      2.075663
  C      -5.800370     -6.776654      3.243212
  N      -6.036802     -5.368990      3.525670
  Mo     -4.295748     -4.380723      3.988748
  N      -2.508588     -5.009070      4.767230
  C      -1.721599     -5.890665      3.896948
  C      -2.610481     -6.817441      3.096172
  H      -1.029230     -6.526777      4.474477
  H      -1.078217     -5.307929      3.206733
  H      -3.123886     -7.508848      3.778547
  H      -2.018192     -7.418079      2.378484
  H      -6.723478     -7.323759      2.993254
  H      -5.371528     -7.302723      4.119820
  H      -5.312408     -6.445649      1.184108
  H      -4.517733     -7.903710      1.845573
  H      -3.535145     -3.443778      0.243914
  H      -4.996045     -4.285631      0.782274
  H      -2.094236     -5.029869      1.412470
  H      -3.179661     -5.940131      0.321991
  C      -1.354203      0.318213      0.818290
  C      -1.326679     -0.509227      1.874620
  C      -0.561204     -0.162609      3.123064
  C      -2.017000     -1.852934      1.861063
  C      -3.542006     -1.877144      2.233656
  C      -4.383227     -1.140652      1.175593
  C      -3.761386     -1.155102      3.561995
  C      -7.100898     -6.327245      6.640784
  C      -7.907733     -5.450502      6.024325
  C      -8.469215     -4.261479      6.754631
  C      -8.309168     -5.643384      4.584508
  C      -7.439292     -4.934543      3.485034
  C      -8.073914     -5.294650      2.118906
  C      -7.526248     -3.409802      3.601361
  C      -2.905780     -6.242857      8.888616
  C      -2.620165     -6.480986      7.598605
  C      -3.458559     -7.412162      6.770869
  C      -1.434586     -5.838421      6.926471
  C      -1.731399     -4.620268      5.975987
  C      -0.368311     -4.028942      5.549086
  C      -2.439011     -3.555396      6.805576
  H      -0.856989      1.290307      0.842959
  H      -1.871283      0.048846     -0.104911
  H      -1.189360     -0.253053      4.021927
  H      -0.149265      0.854655      3.080891
  H       0.274614     -0.869323      3.261016
  H      -1.519157     -2.527081      2.576074
  H      -1.908037     -2.302471      0.862390
  H      -4.106547     -0.078347      1.142488
  H      -5.448556     -1.215568      1.438148
  H      -4.247016     -1.549365      0.165516
  H      -4.825633     -1.185184      3.830095
  H      -3.184220     -1.622191      4.371896
  H      -3.457007     -0.103824      3.464726
  H      -6.706380     -7.200390      6.118173
  H      -6.797491     -6.192578      7.681509
  H      -9.570023     -4.251853      6.692672
  H      -8.120030     -3.314536      6.315882
  H      -8.181794     -4.272838      7.815189
  H      -8.295609     -6.720567      4.355914
  H      -9.350439     -5.305685      4.445540
  H      -8.118333     -6.378459      1.942824
  H      -7.489938     -4.833617      1.308956
  H      -9.104147     -4.911187      2.066149
  H      -8.578153     -3.093161      3.538436
  H      -7.101665     -3.033252      4.535354
  H      -6.974071     -2.945772      2.770227
  H      -3.763442     -6.711239      9.376703
  H      -2.291647     -5.572758      9.494221
  H      -3.872905     -6.875618      5.903523
  H      -2.843185     -8.235043      6.368980
  H      -4.283453     -7.842419      7.353563
  H      -0.744263     -5.465960      7.698599
  H      -0.880176     -6.605465      6.360761
  H       0.277515     -4.769715      5.058334
  H       0.170264     -3.647459      6.428576
  H      -0.530923     -3.193269      4.851893
  H      -3.408741     -3.909792      7.168373
  H      -1.814156     -3.306891      7.676481
  H      -2.595545     -2.642267      6.217683
  N      -4.921935     -3.406376      5.355188
  N      -5.442823     -2.449480      6.127588
  H      -5.008588     -1.523504      6.019455
  H      -5.527224     -2.713112      7.112999
