111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.410342014428
  N      -3.641268     -3.721590      1.936623
  C      -3.518814     -4.834144      1.035510
  C      -2.850487     -6.035971      1.724410
  N      -3.561339     -6.305067      2.966593
  C      -4.813360     -7.016479      2.713170
  C      -5.818192     -6.626234      3.796479
  N      -5.876784     -5.188396      3.869975
  Mo     -4.051437     -4.374478      3.878446
  N      -2.948403     -5.191099      5.396410
  C      -1.975585     -6.071637      4.813550
  C      -2.726490     -7.050962      3.905540
  H      -1.406288     -6.655539      5.544044
  H      -1.227668     -5.519358      4.212452
  H      -3.377061     -7.646828      4.549762
  H      -2.039584     -7.727804      3.377034
  H      -6.777938     -7.100579      3.575958
  H      -5.462848     -7.041409      4.758427
  H      -5.211270     -6.686683      1.753568
  H      -4.652008     -8.103585      2.674215
  H      -2.953389     -4.608749      0.127259
  H      -4.525435     -5.133803      0.710875
  H      -1.818952     -5.767622      1.969931
  H      -2.835523     -6.921186      1.068076
  C       1.199419     -1.758661      2.696077
  N      -0.071886     -1.085293      2.885165
  C      -0.980649     -1.789325      3.781395
  C      -1.705671     -2.959391      3.113541
  C      -2.624420     -2.681846      1.887418
  C      -1.732205     -2.579598      0.628476
  C      -2.454401     -2.141121     -0.646328
  C      -3.199275     -0.831323     -0.427042
  C      -4.137387     -0.989184      0.761452
  C      -3.336288     -1.318158      2.016473
  C     -10.431984     -5.877338      6.116795
  N      -9.171078     -6.444995      5.681409
  C      -8.001821     -5.709240      6.141557
  C      -7.728382     -4.414441      5.370189
  C      -7.186629     -4.552208      3.912393
  C      -8.296656     -5.239874      3.083824
  C      -8.022385     -5.298781      1.581171
  C      -7.422167     -3.986054      1.065807
  C      -7.737073     -2.852392      2.029895
  C      -7.010512     -3.113836      3.346268
  C      -3.558965     -0.709695      8.512085
  N      -2.993152     -1.627906      7.535787
  C      -2.222198     -2.713449      8.139180
  C      -1.891374     -3.774856      7.088181
  C      -2.914290     -4.939355      6.824895
  C      -2.467896     -6.170467      7.652322
  C      -2.697407     -6.011377      9.154712
  C      -4.155925     -5.668731      9.495326
  C      -4.996008     -5.563570      8.226975
  C      -4.370378     -4.593425      7.228447
  H       1.729506     -1.953729      3.641614
  H       1.831359     -1.143420      2.058084
  H       1.028970     -2.711213      2.197025
  H       0.104473     -0.154206      3.250699
  H      -0.432702     -2.184111      4.659667
  H      -1.716289     -1.069479      4.149140
  H      -0.962507     -3.704009      2.816648
  H      -2.394399     -3.413561      3.862681
  H      -1.208241     -3.523624      0.452319
  H      -0.976464     -1.829155      0.866576
  H      -1.717987     -2.028079     -1.447365
  H      -3.175940     -2.896453     -0.963049
  H      -3.761219     -0.566410     -1.325714
  H      -2.484728     -0.029408     -0.224280
  H      -4.706859     -0.069795      0.918667
  H      -4.840751     -1.802449      0.572552
  H      -4.017846     -1.361321      2.865639
  H      -2.596097     -0.533620      2.176819
  H     -10.493299     -5.744578      7.208928
  H     -10.568804     -4.904859      5.646749
  H     -11.241496     -6.530529      5.795655
  H      -9.108845     -7.399865      6.020793
  H      -8.108018     -5.443855      7.210741
  H      -7.134284     -6.360710      6.047422
  H      -6.988313     -3.858407      5.950983
  H      -8.643284     -3.820194      5.341936
  H      -8.510364     -6.233924      3.470662
  H      -9.204259     -4.658079      3.249819
  H      -8.969957     -5.502731      1.074719
  H      -7.351465     -6.127552      1.352042
  H      -7.794834     -3.762657      0.063565
  H      -6.335366     -4.068964      1.015513
  H      -8.816404     -2.768448      2.176511
  H      -7.387318     -1.903090      1.618117
  H      -5.931746     -3.018327      3.159879
  H      -7.321767     -2.366530      4.079790
  H      -4.282716     -1.250340      9.122317
  H      -4.075346      0.091059      7.985296
  H      -2.806218     -0.267792      9.178193
  H      -2.375245     -1.108030      6.916232
  H      -2.816602     -3.133861      8.950570
  H      -1.286138     -2.334358      8.583430
  H      -1.756670     -3.257756      6.133697
  H      -0.929738     -4.226374      7.341737
  H      -1.401579     -6.357924      7.506258
  H      -3.008432     -7.046510      7.289419
  H      -2.408145     -6.946774      9.639403
  H      -2.027749     -5.237877      9.533391
  H      -4.582791     -6.428576     10.152737
  H      -4.203628     -4.717927     10.031232
  H      -5.997322     -5.210041      8.482252
  H      -5.107179     -6.549920      7.775363
  H      -4.434240     -3.592007      7.647123
  H      -4.939277     -4.624841      6.293310
  N      -4.833081     -2.943739      5.249182
  H      -5.847206     -2.993593      5.335366
  H      -4.620887     -1.983901      4.980767
  H      -4.465049     -3.059506      6.192321
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.440887852345
  N      -3.634010     -3.714840      1.906227
  C      -3.516469     -4.850507      1.019426
  C      -2.865981     -6.045332      1.734537
  N      -3.593524     -6.286478      2.984457
  C      -4.859878     -6.992489      2.736502
  C      -5.866175     -6.568441      3.806121
  N      -5.916197     -5.117854      3.846513
  Mo     -4.075412     -4.322182      3.856893
  N      -2.986976     -5.147601      5.410018
  C      -2.011753     -6.042955      4.833953
  C      -2.765959     -7.028171      3.942269
  H      -1.450552     -6.628775      5.575268
  H      -1.252608     -5.503219      4.232243
  H      -3.424519     -7.610227      4.595878
  H      -2.083870     -7.721834      3.422619
  H      -6.831976     -7.040219      3.586721
  H      -5.523213     -6.969831      4.780791
  H      -5.250781     -6.677505      1.765355
  H      -4.708785     -8.084698      2.719441
  H      -2.939054     -4.646455      0.109739
  H      -4.525538     -5.146462      0.687784
  H      -1.831292     -5.782793      1.985202
  H      -2.854024     -6.946066      1.092963
  C       1.251586     -1.734269      2.785727
  N      -0.028735     -1.061376      2.948992
  C      -0.972432     -1.785340      3.790562
  C      -1.693844     -2.943624      3.094937
  C      -2.598497     -2.678772      1.851377
  C      -1.697653     -2.608106      0.595363
  C      -2.411882     -2.184983     -0.692782
  C      -3.150949     -0.862856     -0.500306
  C      -4.097346     -0.992679      0.689553
  C      -3.304608     -1.306717      1.956788
  C     -10.456037     -5.918473      6.154219
  N      -9.165408     -6.442389      5.736558
  C      -8.031738     -5.622524      6.147733
  C      -7.809794     -4.347092      5.323008
  C      -7.254014     -4.501101      3.861442
  C      -8.323536     -5.249858      3.028641
  C      -8.026037     -5.325010      1.527310
  C      -7.478364     -3.992715      0.989402
  C      -7.859678     -2.855005      1.930315
  C      -7.136984     -3.059689      3.260870
  C      -3.626705     -0.775494      8.579594
  N      -3.035509     -1.672380      7.596144
  C      -2.207227     -2.730319      8.183483
  C      -1.891124     -3.759545      7.101077
  C      -2.905579     -4.937619      6.864043
  C      -2.399150     -6.191613      7.629372
  C      -2.545118     -6.099829      9.151560
  C      -3.989100     -5.805211      9.593033
  C      -4.900814     -5.674310      8.378117
  C      -4.353277     -4.655938      7.379837
  H       1.747950     -1.964199      3.746489
  H       1.913533     -1.100068      2.190184
  H       1.100811     -2.674063      2.247057
  H       0.129201     -0.141228      3.355550
  H      -0.455245     -2.200900      4.680907
  H      -1.716687     -1.064182      4.148556
  H      -0.953009     -3.702543      2.814360
  H      -2.395010     -3.374961      3.838735
  H      -1.179380     -3.563637      0.439747
  H      -0.932964     -1.859020      0.826484
  H      -1.668945     -2.093175     -1.495727
  H      -3.140958     -2.943490     -1.000698
  H      -3.708552     -0.608580     -1.409898
  H      -2.428982     -0.058332     -0.308363
  H      -4.665375     -0.064650      0.829165
  H      -4.808907     -1.808973      0.509799
  H      -3.994102     -1.332966      2.807832
  H      -2.557812     -0.520645      2.112627
  H     -10.518872     -5.728303      7.242270
  H     -10.652736     -4.977106      5.633278
  H     -11.236734     -6.631528      5.876413
  H      -9.045602     -7.375122      6.127080
  H      -8.147083     -5.312337      7.207145
  H      -7.131402     -6.239379      6.080153
  H      -7.093390     -3.745870      5.898976
  H      -8.749298     -3.783909      5.272796
  H      -8.502795     -6.245757      3.435475
  H      -9.260795     -4.701503      3.170802
  H      -8.959976     -5.581082      1.011226
  H      -7.314853     -6.132066      1.322320
  H      -7.848795     -3.805683     -0.025197
  H      -6.383291     -4.023971      0.951353
  H      -8.948249     -2.817426      2.063975
  H      -7.548972     -1.894096      1.503187
  H      -6.062491     -2.912862      3.076528
  H      -7.488787     -2.310331      3.980797
  H      -4.324475     -1.353447      9.196331
  H      -4.187728      0.005579      8.059331
  H      -2.885791     -0.297429      9.242562
  H      -2.445436     -1.131365      6.956721
  H      -2.762361     -3.180450      9.012988
  H      -1.269106     -2.323299      8.606630
  H      -1.815415     -3.214169      6.153161
  H      -0.903754     -4.196098      7.293843
  H      -1.335873     -6.351340      7.418250
  H      -2.943925     -7.067963      7.259774
  H      -2.208110     -7.049640      9.582537
  H      -1.865766     -5.325049      9.523189
  H      -4.362778     -6.601147     10.246801
  H      -4.025639     -4.873484     10.170630
  H      -5.897437     -5.353206      8.702448
  H      -5.019692     -6.650034      7.892687
  H      -4.420489     -3.669048      7.846324
  H      -4.984918     -4.680817      6.491767
  N      -4.814410     -2.746694      5.125321
  H      -5.831766     -2.741899      5.201314
  H      -4.555501     -1.817336      4.784836
  H      -4.464927     -2.790971      6.077574
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.453927198205
  N      -3.618385     -3.715417      1.914151
  C      -3.517018     -4.850363      1.003396
  C      -2.875063     -6.059739      1.693903
  N      -3.601748     -6.314603      2.958682
  C      -4.887681     -7.012341      2.713172
  C      -5.876990     -6.586329      3.793574
  N      -5.919144     -5.119998      3.846251
  Mo     -4.063791     -4.335444      3.857718
  N      -2.978006     -5.182467      5.405192
  C      -2.006593     -6.100295      4.813286
  C      -2.766824     -7.076571      3.918779
  H      -1.445268     -6.697810      5.548169
  H      -1.240416     -5.568538      4.209150
  H      -3.430909     -7.660668      4.571528
  H      -2.094382     -7.776834      3.385808
  H      -6.850606     -7.051066      3.575572
  H      -5.535043     -7.005866      4.763477
  H      -5.282369     -6.686604      1.742114
  H      -4.745069     -8.109401      2.685251
  H      -2.941858     -4.635334      0.089554
  H      -4.532655     -5.133502      0.666666
  H      -1.833513     -5.810803      1.945794
  H      -2.873463     -6.958074      1.040619
  C       1.320278     -1.768244      2.752500
  N       0.049190     -1.076836      2.950727
  C      -0.896613     -1.813603      3.788436
  C      -1.636420     -2.953508      3.081564
  C      -2.567816     -2.671982      1.860207
  C      -1.705086     -2.608078      0.577985
  C      -2.453992     -2.159851     -0.686448
  C      -3.169718     -0.823231     -0.459653
  C      -4.081861     -0.941215      0.763669
  C      -3.258165     -1.290426      2.005574
  C     -10.455970     -6.040927      6.156136
  N      -9.152030     -6.539370      5.731200
  C      -8.032545     -5.690935      6.147586
  C      -7.843751     -4.399706      5.335580
  C      -7.282265     -4.508727      3.870540
  C      -8.328728     -5.266578      3.012666
  C      -8.020236     -5.307866      1.508203
  C      -7.497728     -3.951495      0.990609
  C      -7.911565     -2.834778      1.951626
  C      -7.197459     -3.047099      3.289541
  C      -3.650597     -0.757908      8.531123
  N      -3.051428     -1.673630      7.562486
  C      -2.211016     -2.717127      8.171559
  C      -1.882171     -3.767719      7.108500
  C      -2.899711     -4.944229      6.874321
  C      -2.412594     -6.181138      7.680440
  C      -2.576872     -6.038497      9.200940
  C      -4.029896     -5.714505      9.620984
  C      -4.931594     -5.609841      8.391735
  C      -4.359525     -4.627548      7.366885
  H       1.826383     -2.041379      3.703512
  H       1.994903     -1.128473      2.166150
  H       1.151245     -2.694156      2.182893
  H       0.221573     -0.168029      3.383086
  H      -0.379288     -2.255278      4.670425
  H      -1.633797     -1.090142      4.171226
  H      -0.909827     -3.727102      2.783055
  H      -2.329552     -3.381255      3.843061
  H      -1.204463     -3.575963      0.403937
  H      -0.914274     -1.872460      0.794132
  H      -1.734465     -2.076492     -1.517951
  H      -3.207699     -2.909088     -0.978860
  H      -3.752359     -0.547772     -1.353911
  H      -2.424023     -0.027306     -0.286088
  H      -4.634287     -0.001970      0.931310
  H      -4.819030     -1.743781      0.595096
  H      -3.923027     -1.319630      2.884783
  H      -2.492953     -0.511874      2.158361
  H     -10.522189     -5.851913      7.250377
  H     -10.680324     -5.096127      5.638779
  H     -11.231688     -6.768751      5.878879
  H      -9.012065     -7.475033      6.115607
  H      -8.148469     -5.390850      7.214919
  H      -7.111342     -6.286925      6.075207
  H      -7.143271     -3.789674      5.929117
  H      -8.799943     -3.849442      5.296057
  H      -8.497372     -6.275016      3.404388
  H      -9.283358     -4.737893      3.161202
  H      -8.948850     -5.577983      0.979385
  H      -7.289854     -6.102254      1.291215
  H      -7.864783     -3.755834     -0.028914
  H      -6.396617     -3.960823      0.954698
  H      -9.008091     -2.822331      2.076384
  H      -7.620968     -1.852975      1.543968
  H      -6.125267     -2.859941      3.110803
  H      -7.571466     -2.315913      4.026331
  H      -4.350807     -1.328751      9.162000
  H      -4.222183      0.015536      7.998051
  H      -2.914242     -0.257210      9.193539
  H      -2.465285     -1.144723      6.907663
  H      -2.772255     -3.155092      9.011579
  H      -1.277458     -2.296325      8.602251
  H      -1.793423     -3.236830      6.150244
  H      -0.891823     -4.206495      7.316328
  H      -1.344766     -6.357431      7.486028
  H      -2.961937     -7.068786      7.327082
  H      -2.248371     -6.978796      9.669760
  H      -1.889388     -5.255344      9.558359
  H      -4.418907     -6.486469     10.303050
  H      -4.063566     -4.759704     10.171766
  H      -5.935378     -5.269502      8.693220
  H      -5.056486     -6.604013      7.932727
  H      -4.421592     -3.619241      7.804170
  H      -4.993970     -4.664871      6.473499
  N      -4.738362     -2.654647      5.103087
  H      -5.759079     -2.601016      5.190319
  H      -4.447817     -1.746617      4.722730
  H      -4.369315     -2.660195      6.064197
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.460946429911
  N      -3.600983     -3.731576      1.932621
  C      -3.497033     -4.863820      1.009157
  C      -2.865345     -6.080595      1.685653
  N      -3.600458     -6.349286      2.949661
  C      -4.893255     -7.045192      2.695928
  C      -5.883617     -6.619404      3.772295
  N      -5.924587     -5.145186      3.830965
  Mo     -4.068492     -4.362188      3.860794
  N      -2.994245     -5.217198      5.403743
  C      -2.015448     -6.139428      4.817762
  C      -2.765707     -7.116888      3.918771
  H      -1.458427     -6.734709      5.561836
  H      -1.243801     -5.609308      4.219771
  H      -3.438703     -7.704389      4.560371
  H      -2.093631     -7.816254      3.384081
  H      -6.856945     -7.081836      3.549752
  H      -5.551938     -7.046343      4.741889
  H      -5.276675     -6.716577      1.720184
  H      -4.750816     -8.142590      2.664358
  H      -2.918536     -4.637082      0.099788
  H      -4.511127     -5.138376      0.659466
  H      -1.824383     -5.840513      1.951354
  H      -2.862136     -6.975607      1.027570
  C       1.332318     -1.750465      2.730207
  N       0.065516     -1.058792      2.952333
  C      -0.867751     -1.811217      3.795505
  C      -1.601343     -2.951887      3.087352
  C      -2.551907     -2.673467      1.880948
  C      -1.717873     -2.613294      0.582261
  C      -2.495698     -2.168163     -0.665798
  C      -3.209893     -0.831606     -0.426992
  C      -4.093556     -0.938276      0.818850
  C      -3.246715     -1.296202      2.041917
  C     -10.422682     -6.020117      6.187829
  N      -9.129969     -6.534976      5.747800
  C      -7.999463     -5.687422      6.146214
  C      -7.824004     -4.401785      5.325228
  C      -7.286997     -4.514026      3.862139
  C      -8.347254     -5.246762      3.000047
  C      -8.040589     -5.287768      1.495401
  C      -7.484639     -3.942608      0.980273
  C      -7.869503     -2.818812      1.946533
  C      -7.167904     -3.054869      3.288560
  C      -3.687909     -0.726109      8.529580
  N      -3.110348     -1.650891      7.555008
  C      -2.264477     -2.694034      8.159445
  C      -1.933277     -3.760000      7.108894
  C      -2.929661     -4.955551      6.871741
  C      -2.404768     -6.172284      7.674594
  C      -2.564455     -6.018415      9.194779
  C      -4.028081     -5.731899      9.618600
  C      -4.938888     -5.664661      8.391032
  C      -4.400851     -4.673330      7.354117
  H       1.847503     -2.047352      3.670566
  H       2.007849     -1.105229      2.149078
  H       1.157259     -2.665691      2.143109
  H       0.241676     -0.157609      3.398935
  H      -0.346483     -2.256170      4.674317
  H      -1.607470     -1.096019      4.191740
  H      -0.880331     -3.731023      2.785996
  H      -2.281510     -3.379182      3.866825
  H      -1.219409     -3.582369      0.405340
  H      -0.917666     -1.878830      0.778937
  H      -1.798439     -2.089532     -1.517397
  H      -3.254280     -2.921612     -0.938578
  H      -3.811152     -0.555826     -1.309649
  H      -2.458828     -0.033775     -0.276624
  H      -4.641940      0.002341      0.997204
  H      -4.841056     -1.735756      0.666847
  H      -3.889851     -1.327650      2.936628
  H      -2.479727     -0.516432      2.189565
  H     -10.472456     -5.815889      7.281519
  H     -10.650726     -5.077804      5.665108
  H     -11.213349     -6.741258      5.931716
  H      -8.994124     -7.469078      6.137034
  H      -8.092102     -5.381659      7.214939
  H      -7.079194     -6.285172      6.064922
  H      -7.110129     -3.788002      5.902899
  H      -8.776564     -3.840592      5.303302
  H      -8.548457     -6.251211      3.389185
  H      -9.290588     -4.695832      3.154595
  H      -8.975793     -5.535735      0.965233
  H      -7.332021     -6.101176      1.272111
  H      -7.844217     -3.734576     -0.040260
  H      -6.383423     -3.982826      0.939958
  H      -8.967132     -2.778053      2.066774
  H      -7.556172     -1.839919      1.546141
  H      -6.090692     -2.884969      3.113723
  H      -7.523528     -2.320072      4.032714
  H      -4.385016     -1.284549      9.175682
  H      -4.263302      0.052355      8.005734
  H      -2.940343     -0.227688      9.182505
  H      -2.533832     -1.131406      6.885877
  H      -2.821806     -3.120527      9.009305
  H      -1.330754     -2.267952      8.585226
  H      -1.843578     -3.238707      6.144091
  H      -0.937241     -4.186212      7.321455
  H      -1.333415     -6.322736      7.468859
  H      -2.930544     -7.078642      7.328944
  H      -2.202473     -6.942166      9.673691
  H      -1.897252     -5.212419      9.543272
  H      -4.388843     -6.505939     10.315281
  H      -4.089250     -4.771563     10.159805
  H      -5.955629     -5.357102      8.688061
  H      -5.033263     -6.668004      7.942280
  H      -4.494487     -3.661575      7.777811
  H      -5.041369     -4.729826      6.461138
  N      -4.712601     -2.586165      5.066563
  H      -5.734308     -2.503883      5.154443
  H      -4.408398     -1.700859      4.646374
  H      -4.330816     -2.541886      6.030277
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.464945544290
  N      -3.588295     -3.723037      1.974361
  C      -3.497260     -4.844273      1.033424
  C      -2.886282     -6.078422      1.685554
  N      -3.628687     -6.362205      2.941735
  C      -4.929406     -7.042404      2.676395
  C      -5.916999     -6.618841      3.752054
  N      -5.942770     -5.145220      3.825500
  Mo     -4.083282     -4.375851      3.880291
  N      -3.016557     -5.254888      5.402223
  C      -2.045882     -6.182508      4.812944
  C      -2.801386     -7.146535      3.907290
  H      -1.495602     -6.784075      5.557177
  H      -1.268351     -5.656297      4.220416
  H      -3.485676     -7.735988      4.534262
  H      -2.137856     -7.844605      3.363001
  H      -6.897419     -7.064633      3.520069
  H      -5.601180     -7.061516      4.719090
  H      -5.299238     -6.700940      1.699873
  H      -4.795294     -8.139805      2.633138
  H      -2.917528     -4.607775      0.128854
  H      -4.513738     -5.095731      0.674576
  H      -1.843924     -5.860944      1.964363
  H      -2.892877     -6.963707      1.016493
  C       1.347595     -1.754988      2.705966
  N       0.095371     -1.049945      2.957283
  C      -0.827692     -1.802942      3.813602
  C      -1.569026     -2.943061      3.114906
  C      -2.535877     -2.661358      1.922450
  C      -1.723109     -2.606973      0.610981
  C      -2.521836     -2.171080     -0.625100
  C      -3.235043     -0.836710     -0.384936
  C      -4.094435     -0.927654      0.877194
  C      -3.230610     -1.287147      2.085549
  C     -10.396676     -6.046307      6.181282
  N      -9.096846     -6.545607      5.748213
  C      -7.983209     -5.672394      6.139255
  C      -7.840790     -4.393282      5.306371
  C      -7.306049     -4.507144      3.851945
  C      -8.344581     -5.258807      2.986272
  C      -8.015115     -5.312613      1.488391
  C      -7.466399     -3.968322      0.964015
  C      -7.873344     -2.838762      1.911281
  C      -7.191911     -3.056917      3.266300
  C      -3.699566     -0.729559      8.507567
  N      -3.139860     -1.658433      7.529404
  C      -2.286755     -2.696338      8.129223
  C      -1.955659     -3.770874      7.090423
  C      -2.945184     -4.972179      6.865096
  C      -2.403356     -6.175653      7.672309
  C      -2.538708     -5.996831      9.191028
  C      -3.997025     -5.707158      9.630005
  C      -4.925847     -5.662139      8.415374
  C      -4.407669     -4.684566      7.355569
  H       1.873215     -2.076384      3.631717
  H       2.025374     -1.113560      2.124398
  H       1.152330     -2.657681      2.107060
  H       0.290536     -0.156601      3.411416
  H      -0.300695     -2.248146      4.688420
  H      -1.560394     -1.087896      4.221462
  H      -0.860852     -3.731782      2.811371
  H      -2.230733     -3.367759      3.914322
  H      -1.225711     -3.575681      0.435836
  H      -0.916562     -1.874354      0.788303
  H      -1.843627     -2.099284     -1.491616
  H      -3.281306     -2.929359     -0.878816
  H      -3.849947     -0.566330     -1.258834
  H      -2.482017     -0.036813     -0.258559
  H      -4.635563      0.015679      1.058161
  H      -4.853140     -1.718921      0.743849
  H      -3.855433     -1.311673      2.988702
  H      -2.461877     -0.508576      2.225998
  H     -10.450255     -5.822528      7.270416
  H     -10.644162     -5.117672      5.644495
  H     -11.177198     -6.782545      5.939772
  H      -8.947061     -7.471837      6.149579
  H      -8.074940     -5.361194      7.205585
  H      -7.051022     -6.250036      6.062475
  H      -7.138983     -3.754298      5.871112
  H      -8.802160     -3.847727      5.287481
  H      -8.545174     -6.260191      3.385787
  H      -9.295298     -4.715917      3.125261
  H      -8.938161     -5.580257      0.947232
  H      -7.295815     -6.120969      1.283828
  H      -7.811757     -3.776305     -0.063858
  H      -6.364467     -3.998540      0.935383
  H      -8.973001     -2.804581      2.011984
  H      -7.564704     -1.860453      1.507662
  H      -6.115432     -2.874382      3.107563
  H      -7.562150     -2.319587      4.000161
  H      -4.391095     -1.279068      9.165573
  H      -4.277989      0.051346      7.992231
  H      -2.942452     -0.234319      9.150356
  H      -2.573748     -1.143754      6.848073
  H      -2.838735     -3.115490      8.986039
  H      -1.353471     -2.264450      8.548272
  H      -1.866845     -3.259760      6.118915
  H      -0.957602     -4.188439      7.304403
  H      -1.336828     -6.327602      7.446315
  H      -2.929408     -7.089768      7.349833
  H      -2.163627     -6.907864      9.683241
  H      -1.869972     -5.183866      9.517480
  H      -4.342416     -6.467158     10.348473
  H      -4.054003     -4.737873     10.154503
  H      -5.941293     -5.359382      8.718690
  H      -5.020671     -6.672610      7.984018
  H      -4.497607     -3.665438      7.761560
  H      -5.061294     -4.744057      6.472947
  N      -4.679307     -2.517443      5.064454
  H      -5.696058     -2.402694      5.155773
  H      -4.360006     -1.653597      4.613680
  H      -4.284680     -2.439654      6.023054
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.467259311325
  N      -3.567995     -3.734319      1.991417
  C      -3.467672     -4.852329      1.048413
  C      -2.870491     -6.089751      1.700434
  N      -3.632924     -6.381792      2.938864
  C      -4.928024     -7.060206      2.648409
  C      -5.933192     -6.641618      3.707512
  N      -5.960934     -5.170511      3.793680
  Mo     -4.107235     -4.397903      3.876740
  N      -3.047960     -5.270680      5.398514
  C      -2.075287     -6.200682      4.824937
  C      -2.820811     -7.164602      3.914932
  H      -1.535919     -6.798861      5.578695
  H      -1.288930     -5.678755      4.240048
  H      -3.516445     -7.754884      4.527890
  H      -2.151770     -7.861207      3.376634
  H      -6.910825     -7.084832      3.461759
  H      -5.633391     -7.091716      4.676113
  H      -5.276364     -6.717859      1.664891
  H      -4.790150     -8.156936      2.604376
  H      -2.877417     -4.614058      0.152677
  H      -4.479612     -5.097380      0.673041
  H      -1.832401     -5.879941      1.999999
  H      -2.869604     -6.971658      1.027830
  C       1.343293     -1.740156      2.684637
  N       0.097597     -1.025655      2.937127
  C      -0.822002     -1.766385      3.808774
  C      -1.558080     -2.924207      3.132971
  C      -2.523108     -2.661495      1.936177
  C      -1.701619     -2.616097      0.627755
  C      -2.491647     -2.199149     -0.619040
  C      -3.212478     -0.867626     -0.402778
  C      -4.077840     -0.940536      0.854337
  C      -3.224847     -1.289782      2.071619
  C     -10.357690     -6.127147      6.197328
  N      -9.062664     -6.612203      5.736925
  C      -7.947734     -5.739960      6.123341
  C      -7.831741     -4.444336      5.314283
  C      -7.323558     -4.524083      3.850628
  C      -8.379289     -5.238965      2.975010
  C      -8.065543     -5.256293      1.474583
  C      -7.503244     -3.906757      0.981455
  C      -7.882930     -2.797706      1.961515
  C      -7.199316     -3.062520      3.306832
  C      -3.654395     -0.717413      8.530362
  N      -3.104858     -1.637727      7.541420
  C      -2.282662     -2.705339      8.128147
  C      -1.967727     -3.777352      7.083907
  C      -2.973334     -4.967707      6.857697
  C      -2.440276     -6.169951      7.674961
  C      -2.563075     -5.972910      9.191535
  C      -4.014641     -5.661151      9.633264
  C      -4.948822     -5.619851      8.424109
  C      -4.426804     -4.659971      7.351199
  H       1.870074     -2.062389      3.608772
  H       2.024216     -1.107306      2.098233
  H       1.140863     -2.643431      2.089959
  H       0.303502     -0.129428      3.381162
  H      -0.294072     -2.190150      4.693414
  H      -1.557216     -1.047645      4.204433
  H      -0.850627     -3.718708      2.846081
  H      -2.205045     -3.344616      3.946385
  H      -1.195162     -3.582430      0.469785
  H      -0.898984     -1.879190      0.800544
  H      -1.809528     -2.135311     -1.482548
  H      -3.243507     -2.964814     -0.869877
  H      -3.821018     -0.610414     -1.284477
  H      -2.463820     -0.062692     -0.285382
  H      -4.615871      0.006706      1.019600
  H      -4.841914     -1.726696      0.725883
  H      -3.853979     -1.299766      2.968516
  H      -2.459358     -0.508572      2.213079
  H     -10.394352     -5.913568      7.288639
  H     -10.622338     -5.195827      5.674676
  H     -11.137621     -6.865584      5.962939
  H      -8.902274     -7.543468      6.122600
  H      -8.017393     -5.453976      7.197792
  H      -7.014115     -6.308948      6.016209
  H      -7.124056     -3.807769      5.874501
  H      -8.794637     -3.902521      5.330849
  H      -8.595468     -6.245398      3.351706
  H      -9.320543     -4.686111      3.137324
  H      -8.996408     -5.497951      0.935245
  H      -7.361290     -6.068635      1.239668
  H      -7.854694     -3.682826     -0.037474
  H      -6.403262     -3.952692      0.937945
  H      -8.981054     -2.748245      2.068409
  H      -7.563553     -1.813118      1.583812
  H      -6.121777     -2.883234      3.155829
  H      -7.558926     -2.343985      4.063509
  H      -4.372784     -1.261633      9.162965
  H      -4.201332      0.091673      8.025450
  H      -2.894597     -0.260980      9.197059
  H      -2.520594     -1.122686      6.875565
  H      -2.849602     -3.121921      8.975821
  H      -1.343728     -2.299607      8.559580
  H      -1.864096     -3.266417      6.113472
  H      -0.976701     -4.207626      7.300747
  H      -1.379105     -6.339014      7.439705
  H      -2.978517     -7.081965      7.368787
  H      -2.194496     -6.880012      9.695148
  H      -1.883993     -5.164549      9.505922
  H      -4.363793     -6.406122     10.364585
  H      -4.057555     -4.685221     10.145669
  H      -5.960698     -5.308082      8.728163
  H      -5.054401     -6.633635      8.003982
  H      -4.503194     -3.635123      7.743976
  H      -5.085646     -4.712639      6.474311
  N      -4.700513     -2.479015      5.021895
  H      -5.715798     -2.355516      5.101849
  H      -4.377828     -1.631290      4.543743
  H      -4.311385     -2.368018      5.979280
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.471309472546
  N      -3.558276     -3.724932      2.036064
  C      -3.469686     -4.826605      1.075628
  C      -2.884880     -6.078970      1.708223
  N      -3.653240     -6.388444      2.934420
  C      -4.944915     -7.060650      2.627925
  C      -5.958417     -6.652600      3.681885
  N      -5.980096     -5.186264      3.785803
  Mo     -4.129198     -4.420295      3.896456
  N      -3.064381     -5.302198      5.398366
  C      -2.095725     -6.228426      4.821246
  C      -2.845722     -7.180648      3.902611
  H      -1.561101     -6.834342      5.570954
  H      -1.305269     -5.706100      4.241138
  H      -3.543862     -7.776896      4.506393
  H      -2.176878     -7.871840      3.356891
  H      -6.935330     -7.087388      3.422088
  H      -5.670633     -7.118736      4.646820
  H      -5.283936     -6.709390      1.644503
  H      -4.807050     -8.156951      2.574014
  H      -2.877673     -4.582224      0.183737
  H      -4.484103     -5.055708      0.695744
  H      -1.845994     -5.884320      2.014695
  H      -2.889228     -6.948795      1.020153
  C       1.342534     -1.738165      2.666969
  N       0.109734     -1.006906      2.933227
  C      -0.806384     -1.731125      3.821535
  C      -1.551975     -2.898855      3.170173
  C      -2.523765     -2.644127      1.977770
  C      -1.702917     -2.589964      0.666313
  C      -2.496342     -2.185374     -0.581750
  C      -3.235204     -0.865050     -0.370502
  C      -4.094970     -0.941315      0.888965
  C      -3.236382     -1.279170      2.104357
  C     -10.361428     -6.110382      6.182532
  N      -9.049615     -6.590770      5.768702
  C      -7.955199     -5.689288      6.142215
  C      -7.851659     -4.417449      5.295686
  C      -7.338699     -4.529419      3.834780
  C      -8.394396     -5.247175      2.961812
  C      -8.057747     -5.299202      1.467704
  C      -7.474271     -3.966146      0.955693
  C      -7.854623     -2.834515      1.907122
  C      -7.196459     -3.081487      3.267407
  C      -3.630350     -0.719897      8.511433
  N      -3.098629     -1.644918      7.518278
  C      -2.272248     -2.713409      8.096774
  C      -1.967754     -3.790780      7.056115
  C      -2.973537     -4.987452      6.851886
  C      -2.430359     -6.183216      7.677960
  C      -2.538470     -5.974026      9.193263
  C      -3.985281     -5.657042      9.644054
  C      -4.930665     -5.627855      8.444454
  C      -4.420138     -4.679924      7.356652
  H       1.873747     -2.068800      3.585067
  H       2.025817     -1.113305      2.075512
  H       1.122789     -2.637176      2.072892
  H       0.337972     -0.111676      3.368224
  H      -0.271632     -2.140287      4.709037
  H      -1.536736     -1.005212      4.212133
  H      -0.848190     -3.696608      2.884356
  H      -2.176557     -3.322883      3.997541
  H      -1.182136     -3.548846      0.510284
  H      -0.909858     -1.843821      0.837064
  H      -1.815396     -2.113957     -1.445323
  H      -3.236574     -2.961294     -0.833253
  H      -3.848228     -0.619950     -1.252228
  H      -2.498561     -0.048630     -0.260160
  H      -4.635305      0.004505      1.052450
  H      -4.858666     -1.729527      0.767381
  H      -3.863567     -1.284873      3.001507
  H      -2.478140     -0.490483      2.241949
  H     -10.422528     -5.848540      7.261690
  H     -10.632167     -5.209494      5.612720
  H     -11.122443     -6.873413      5.967802
  H      -8.882981     -7.503842      6.193322
  H      -8.041929     -5.374751      7.207093
  H      -7.012108     -6.245328      6.063088
  H      -7.155286     -3.751918      5.835080
  H      -8.820556     -3.887336      5.297696
  H      -8.630357     -6.241374      3.357373
  H      -9.329919     -4.678346      3.098692
  H      -8.981582     -5.543898      0.918410
  H      -7.358190     -6.122620      1.260529
  H      -7.810149     -3.759822     -0.071919
  H      -6.373949     -4.022466      0.925823
  H      -8.953177     -2.769249      1.994590
  H      -7.518191     -1.861343      1.515833
  H      -6.114981     -2.913649      3.135685
  H      -7.563296     -2.346624      4.004256
  H      -4.348013     -1.257173      9.150534
  H      -4.172933      0.094348      8.011264
  H      -2.858802     -0.272559      9.170302
  H      -2.523561     -1.133070      6.842840
  H      -2.828806     -3.127481      8.951197
  H      -1.328687     -2.306724      8.517030
  H      -1.873254     -3.288041      6.081090
  H      -0.972887     -4.214722      7.266277
  H      -1.373157     -6.356547      7.430919
  H      -2.972411     -7.098159      7.388880
  H      -2.166016     -6.875653      9.703114
  H      -1.856447     -5.164040      9.495385
  H      -4.328560     -6.392913     10.386701
  H      -4.022427     -4.676417     10.147121
  H      -5.940447     -5.317344      8.755304
  H      -5.038643     -6.645462      8.035412
  H      -4.495191     -3.650560      7.735462
  H      -5.086697     -4.738465      6.486743
  N      -4.711787     -2.479391      5.051723
  H      -5.725992     -2.361259      5.147330
  H      -4.403513     -1.634953      4.558696
  H      -4.307915     -2.362472      6.000442
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.472128961178
  N      -3.552921     -3.719068      2.067629
  C      -3.478183     -4.807710      1.095930
  C      -2.899912     -6.070040      1.712982
  N      -3.667463     -6.391237      2.931605
  C      -4.956409     -7.058503      2.619117
  C      -5.972998     -6.655833      3.671106
  N      -5.989311     -5.194916      3.783693
  Mo     -4.140471     -4.438348      3.909183
  N      -3.070345     -5.323175      5.394654
  C      -2.103626     -6.240690      4.812002
  C      -2.858870     -7.186906      3.890846
  H      -1.567527     -6.850553      5.555923
  H      -1.314629     -5.715068      4.231928
  H      -3.554722     -7.788160      4.491740
  H      -2.190279     -7.873130      3.338354
  H      -6.949768     -7.084803      3.404678
  H      -5.691061     -7.131238      4.633479
  H      -5.292056     -6.702610      1.636519
  H      -4.819279     -8.154573      2.559863
  H      -2.888540     -4.560410      0.204144
  H      -4.496179     -5.025231      0.718100
  H      -1.859401     -5.885859      2.019640
  H      -2.910460     -6.930812      1.013776
  C       1.340347     -1.756829      2.637734
  N       0.121966     -1.007381      2.918309
  C      -0.791480     -1.713905      3.822638
  C      -1.549613     -2.887165      3.192803
  C      -2.527788     -2.634247      2.006133
  C      -1.709227     -2.569574      0.691272
  C      -2.507328     -2.171886     -0.555480
  C      -3.260654     -0.861606     -0.343683
  C      -4.113746     -0.944090      0.918980
  C      -3.248377     -1.274985      2.130622
  C     -10.352612     -6.080042      6.180246
  N      -9.026143     -6.553939      5.809605
  C      -7.951275     -5.624467      6.166331
  C      -7.859111     -4.378504      5.281437
  C      -7.340327     -4.525325      3.823943
  C      -8.399046     -5.242659      2.954471
  C      -8.041271     -5.331379      1.467340
  C      -7.431503     -4.017958      0.936311
  C      -7.806823     -2.862167      1.858268
  C      -7.173767     -3.092366      3.232322
  C      -3.659591     -0.739217      8.520974
  N      -3.136649     -1.657165      7.517447
  C      -2.288769     -2.717196      8.079441
  C      -1.981009     -3.788641      7.034294
  C      -2.972579     -5.001235      6.842953
  C      -2.411959     -6.187099      7.677029
  C      -2.516721     -5.971161      9.190919
  C      -3.964634     -5.665509      9.643327
  C      -4.914359     -5.654751      8.447803
  C      -4.418540     -4.710192      7.351337
  H       1.876264     -2.095356      3.549620
  H       2.025545     -1.141020      2.039896
  H       1.101192     -2.651540      2.045700
  H       0.373329     -0.113778      3.343585
  H      -0.249794     -2.112395      4.710777
  H      -1.514760     -0.979832      4.210045
  H      -0.850643     -3.687918      2.904828
  H      -2.155740     -3.314681      4.030379
  H      -1.177360     -3.521787      0.532868
  H      -0.924299     -1.816305      0.861347
  H      -1.828493     -2.091662     -1.419614
  H      -3.238308     -2.955227     -0.808466
  H      -3.878900     -0.624843     -1.223660
  H      -2.534271     -0.036097     -0.238141
  H      -4.655156      0.000350      1.084253
  H      -4.877199     -1.733802      0.802781
  H      -3.872916     -1.279897      3.028847
  H      -2.496051     -0.480555      2.265136
  H     -10.436032     -5.772559      7.245230
  H     -10.628164     -5.210817      5.566260
  H     -11.095303     -6.865788      5.987094
  H      -8.853356     -7.447296      6.271950
  H      -8.054310     -5.280311      7.220224
  H      -6.999752     -6.167440      6.114208
  H      -7.174054     -3.685785      5.799100
  H      -8.833747     -3.860625      5.267416
  H      -8.657114     -6.223222      3.368351
  H      -9.326108     -4.655482      3.065788
  H      -8.959441     -5.575520      0.909175
  H      -7.350263     -6.167945      1.288144
  H      -7.751836     -3.828646     -0.099200
  H      -6.331448     -4.088739      0.920432
  H      -8.904775     -2.777099      1.927102
  H      -7.449169     -1.902906      1.452784
  H      -6.087873     -2.941922      3.118550
  H      -7.543376     -2.339080      3.948304
  H      -4.364284     -1.283079      9.168461
  H      -4.212988      0.073210      8.031024
  H      -2.879866     -0.291110      9.169047
  H      -2.580760     -1.137198      6.833264
  H      -2.826798     -3.142402      8.938914
  H      -1.345752     -2.298395      8.488716
  H      -1.901908     -3.285943      6.058599
  H      -0.977845     -4.196400      7.235174
  H      -1.355351     -6.352898      7.425115
  H      -2.946743     -7.109123      7.398706
  H      -2.134214     -6.865237      9.705780
  H      -1.842201     -5.153267      9.486785
  H      -4.298811     -6.398384     10.392433
  H      -4.009319     -4.682215     10.139582
  H      -5.926514     -5.355756      8.760768
  H      -5.012033     -6.675806      8.046230
  H      -4.505383     -3.678750      7.719457
  H      -5.086129     -4.780671      6.483508
  N      -4.715232     -2.492752      5.079392
  H      -5.727576     -2.390536      5.204454
  H      -4.436062     -1.647653      4.570792
  H      -4.285501     -2.369616      6.013987
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.472719458404
  N      -3.548940     -3.714002      2.064650
  C      -3.473327     -4.801677      1.092190
  C      -2.899072     -6.065353      1.711533
  N      -3.671654     -6.385872      2.927132
  C      -4.959923     -7.051765      2.610017
  C      -5.980063     -6.648504      3.659022
  N      -5.995356     -5.188045      3.770461
  Mo     -4.145667     -4.434572      3.902656
  N      -3.079385     -5.318580      5.391681
  C      -2.112254     -6.237518      4.812242
  C      -2.867298     -7.182365      3.888692
  H      -1.580216     -6.849185      5.557621
  H      -1.319810     -5.713805      4.234873
  H      -3.565258     -7.782388      4.488391
  H      -2.197659     -7.869810      3.338647
  H      -6.956335     -7.076878      3.389448
  H      -5.701242     -7.124288      4.622320
  H      -5.292687     -6.695605      1.626469
  H      -4.823794     -8.148062      2.551466
  H      -2.879942     -4.555914      0.202367
  H      -4.490494     -5.018000      0.711186
  H      -1.859147     -5.882843      2.021079
  H      -2.908711     -6.925430      1.011228
  C       1.343884     -1.770673      2.646164
  N       0.129900     -1.012112      2.922274
  C      -0.791463     -1.710208      3.824717
  C      -1.552688     -2.882734      3.196248
  C      -2.526075     -2.628894      2.006120
  C      -1.702076     -2.561634      0.694371
  C      -2.495379     -2.163753     -0.555517
  C      -3.252715     -0.855361     -0.345679
  C      -4.110158     -0.940496      0.914020
  C      -3.248517     -1.270465      2.128682
  C     -10.304896     -6.117446      6.199011
  N      -8.966248     -6.562085      5.835678
  C      -7.915659     -5.599789      6.176436
  C      -7.858188     -4.364518      5.273980
  C      -7.347052     -4.520627      3.813864
  C      -8.408220     -5.250018      2.957609
  C      -8.057169     -5.351573      1.469505
  C      -7.457122     -4.039998      0.922637
  C      -7.832614     -2.877216      1.835711
  C      -7.191875     -3.091431      3.208723
  C      -3.618580     -0.738041      8.554485
  N      -3.115423     -1.657114      7.541689
  C      -2.274220     -2.729419      8.090501
  C      -1.981016     -3.794072      7.034147
  C      -2.983349     -4.997384      6.840306
  C      -2.437266     -6.189538      7.676351
  C      -2.547199     -5.976062      9.190224
  C      -3.993977     -5.657109      9.636837
  C      -4.938556     -5.634881      8.437483
  C      -4.428664     -4.694134      7.344351
  H       1.873406     -2.113164      3.560325
  H       2.035773     -1.159129      2.051649
  H       1.100562     -2.663343      2.052766
  H       0.387519     -0.119616      3.346084
  H      -0.255056     -2.107267      4.716781
  H      -1.513263     -0.971208      4.205450
  H      -0.854337     -3.684867      2.910098
  H      -2.160029     -3.310461      4.032202
  H      -1.167940     -3.512814      0.536627
  H      -0.919497     -1.807149      0.868813
  H      -1.812450     -2.080694     -1.416214
  H      -3.223657     -2.948042     -0.813383
  H      -3.868542     -0.620139     -1.227827
  H      -2.529195     -0.027764     -0.237142
  H      -4.652101      0.003880      1.078333
  H      -4.873010     -1.730490      0.795013
  H      -3.876983     -1.276272      3.024675
  H      -2.498062     -0.474695      2.265995
  H     -10.395618     -5.792784      7.258286
  H     -10.603951     -5.267670      5.568987
  H     -11.025641     -6.926897      6.021311
  H      -8.769647     -7.442639      6.312744
  H      -8.024976     -5.243989      7.225899
  H      -6.950421     -6.118590      6.128554
  H      -7.184824     -3.649835      5.776663
  H      -8.844249     -3.868799      5.260326
  H      -8.659224     -6.227853      3.382527
  H      -9.336945     -4.665357      3.067586
  H      -8.976665     -5.605983      0.918168
  H      -7.362211     -6.185986      1.295318
  H      -7.785063     -3.862180     -0.112575
  H      -6.356758     -4.104689      0.900575
  H      -8.930540     -2.795941      1.909268
  H      -7.480793     -1.920510      1.419135
  H      -6.107511     -2.935441      3.089464
  H      -7.563952     -2.333879      3.918948
  H      -4.324098     -1.276949      9.205262
  H      -4.165846      0.083576      8.073064
  H      -2.827428     -0.303028      9.197729
  H      -2.559791     -1.139408      6.855770
  H      -2.810934     -3.157878      8.949055
  H      -1.325331     -2.322501      8.498416
  H      -1.902833     -3.284515      6.062180
  H      -0.979972     -4.211413      7.226324
  H      -1.381152     -6.365227      7.428990
  H      -2.980055     -7.105811      7.394444
  H      -2.176254     -6.875224      9.704671
  H      -1.865960     -5.165568      9.491106
  H      -4.339129     -6.387945     10.383015
  H      -4.030824     -4.674352     10.134844
  H      -5.948705     -5.325909      8.747271
  H      -5.045513     -6.654278      8.033896
  H      -4.507483     -3.662254      7.713205
  H      -5.093148     -4.757809      6.473674
  N      -4.723138     -2.492518      5.075238
  H      -5.734016     -2.405574      5.221862
  H      -4.467858     -1.646407      4.555941
  H      -4.275812     -2.360530      5.999613
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.473396988323
  N      -3.550314     -3.711386      2.068408
  C      -3.474672     -4.797109      1.093438
  C      -2.906110     -6.063736      1.714491
  N      -3.685301     -6.383955      2.926590
  C      -4.973428     -7.046534      2.601892
  C      -5.998129     -6.643515      3.647336
  N      -6.009571     -5.183383      3.762350
  Mo     -4.157993     -4.434713      3.902093
  N      -3.095089     -5.319501      5.393951
  C      -2.129891     -6.242778      4.816836
  C      -2.887146     -7.184113      3.890312
  H      -1.603124     -6.857929      5.563288
  H      -1.332879     -5.722986      4.242018
  H      -3.588399     -7.781510      4.488797
  H      -2.217843     -7.874074      3.342642
  H      -6.974224     -7.068734      3.371899
  H      -5.724893     -7.123361      4.610469
  H      -5.301860     -6.687829      1.617705
  H      -4.839751     -8.143131      2.542232
  H      -2.876423     -4.552822      0.206279
  H      -4.490965     -5.011048      0.708474
  H      -1.866709     -5.884397      2.027442
  H      -2.915546     -6.922172      1.011919
  C       1.345068     -1.797691      2.667914
  N       0.137804     -1.026230      2.939113
  C      -0.795470     -1.713917      3.836487
  C      -1.561768     -2.883443      3.207479
  C      -2.529414     -2.626548      2.013740
  C      -1.699683     -2.556286      0.705419
  C      -2.487424     -2.155582     -0.547276
  C      -3.247274     -0.848260     -0.338100
  C      -4.109291     -0.936195      0.918552
  C      -3.251978     -1.268037      2.135984
  C     -10.266120     -6.208227      6.174127
  N      -8.908457     -6.607149      5.828241
  C      -7.895249     -5.608587      6.175729
  C      -7.872909     -4.372478      5.273351
  C      -7.360670     -4.517414      3.811716
  C      -8.420350     -5.244851      2.952280
  C      -8.064267     -5.341618      1.464757
  C      -7.463735     -4.027438      0.923887
  C      -7.843314     -2.867018      1.838572
  C      -7.209342     -3.084039      3.214183
  C      -3.555747     -0.707523      8.525615
  N      -3.079547     -1.647703      7.518664
  C      -2.248490     -2.725831      8.071871
  C      -1.974049     -3.799974      7.020249
  C      -2.990973     -4.992446      6.840627
  C      -2.457963     -6.187819      7.681897
  C      -2.562868     -5.969224      9.195388
  C      -4.004197     -5.628787      9.643883
  C      -4.951643     -5.597179      8.446920
  C      -4.430886     -4.668602      7.348797
  H       1.864429     -2.148964      3.584613
  H       2.047300     -1.190915      2.080684
  H       1.095794     -2.685364      2.069550
  H       0.404393     -0.136831      3.363760
  H      -0.267422     -2.111290      4.733509
  H      -1.514737     -0.968245      4.208900
  H      -0.864994     -3.687525      2.922097
  H      -2.170971     -3.311768      4.040730
  H      -1.164722     -3.507032      0.547070
  H      -0.918572     -1.801825      0.885435
  H      -1.799866     -2.069394     -1.404036
  H      -3.213977     -2.939437     -0.811409
  H      -3.860515     -0.613305     -1.222184
  H      -2.525874     -0.019360     -0.225802
  H      -4.649650      0.009142      1.083182
  H      -4.873154     -1.724632      0.795839
  H      -3.884601     -1.274988      3.029689
  H      -2.502530     -0.471923      2.277080
  H     -10.379244     -5.878672      7.229724
  H     -10.588525     -5.375157      5.533382
  H     -10.954537     -7.045224      5.995971
  H      -8.685798     -7.477710      6.312205
  H      -8.024250     -5.256592      7.224306
  H      -6.912519     -6.094368      6.134050
  H      -7.218379     -3.640274      5.774843
  H      -8.872018     -3.903668      5.260493
  H      -8.669685     -6.224741      3.374241
  H      -9.349720     -4.661103      3.060864
  H      -8.981344     -5.595534      0.909210
  H      -7.367047     -6.174274      1.290908
  H      -7.789182     -3.847198     -0.111737
  H      -6.363086     -4.090178      0.904933
  H      -8.941561     -2.785915      1.907231
  H      -7.489341     -1.909422      1.425776
  H      -6.124703     -2.922692      3.103471
  H      -7.590507     -2.331360      3.924779
  H      -4.262434     -1.226207      9.191319
  H      -4.093911      0.117286      8.039463
  H      -2.749361     -0.278457      9.153919
  H      -2.523503     -1.146639      6.820797
  H      -2.785210     -3.142494      8.936094
  H      -1.292312     -2.327673      8.471652
  H      -1.896879     -3.296801      6.045110
  H      -0.976359     -4.227650      7.207854
  H      -1.404626     -6.378258      7.433372
  H      -3.013700     -7.097726      7.404441
  H      -2.204249     -6.872621      9.711145
  H      -1.869665     -5.167811      9.493277
  H      -4.358598     -6.352164     10.393083
  H      -4.025707     -4.643991     10.138846
  H      -5.955887     -5.271743      8.758917
  H      -5.076051     -6.616355      8.047177
  H      -4.494510     -3.634003      7.713406
  H      -5.098337     -4.727699      6.480268
  N      -4.736160     -2.498438      5.081019
  H      -5.743149     -2.433695      5.261482
  H      -4.517373     -1.651211      4.547189
  H      -4.262381     -2.354121      5.989179
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.474098531856
  N      -3.553615     -3.708677      2.071243
  C      -3.479089     -4.793860      1.095034
  C      -2.912885     -6.061715      1.717931
  N      -3.694805     -6.380717      2.929509
  C      -4.982438     -7.043457      2.602023
  C      -6.010112     -6.639933      3.645135
  N      -6.019985     -5.179389      3.759913
  Mo     -4.167268     -4.432394      3.903211
  N      -3.104323     -5.315324      5.397614
  C      -2.139895     -6.241718      4.821958
  C      -2.898735     -7.181825      3.894511
  H      -1.616645     -6.859128      5.569173
  H      -1.339879     -5.724739      4.248669
  H      -3.600919     -7.777341      4.493798
  H      -2.229591     -7.873534      3.348606
  H      -6.985584     -7.064455      3.366742
  H      -5.740054     -7.120924      4.608756
  H      -5.309368     -6.685169      1.617097
  H      -4.849301     -8.140217      2.543531
  H      -2.878451     -4.551325      0.208817
  H      -4.495153     -5.007266      0.708980
  H      -1.873428     -5.883569      2.031209
  H      -2.922868     -6.919678      1.014615
  C       1.342597     -1.815410      2.675007
  N       0.141168     -1.033022      2.942231
  C      -0.800490     -1.710419      3.838065
  C      -1.570468     -2.879342      3.211836
  C      -2.535473     -2.623314      2.016240
  C      -1.703765     -2.552659      0.709134
  C      -2.489912     -2.152374     -0.544865
  C      -3.252076     -0.845788     -0.337171
  C      -4.115006     -0.933818      0.919139
  C      -3.258387     -1.264751      2.137608
  C     -10.239221     -6.280526      6.131800
  N      -8.863794     -6.640795      5.814289
  C      -7.886623     -5.611932      6.174865
  C      -7.887721     -4.376565      5.271684
  C      -7.370901     -4.515178      3.810635
  C      -8.428725     -5.241793      2.948234
  C      -8.065708     -5.338921      1.462060
  C      -7.461158     -4.025042      0.924195
  C      -7.844396     -2.863454      1.836258
  C      -7.220920     -3.079776      3.216830
  C      -3.486642     -0.687543      8.526631
  N      -3.035914     -1.641430      7.520216
  C      -2.219470     -2.731067      8.072753
  C      -1.962274     -3.807486      7.019107
  C      -2.994755     -4.986185      6.843759
  C      -2.478529     -6.187726      7.687238
  C      -2.581756     -5.968242      9.200716
  C      -4.018122     -5.606500      9.648585
  C      -4.965107     -5.560836      8.451579
  C      -4.429781     -4.641381      7.353071
  H       1.854179     -2.172703      3.593846
  H       2.052802     -1.213177      2.092681
  H       1.088159     -2.699632      2.073710
  H       0.415525     -0.145336      3.365392
  H      -0.278484     -2.105438      4.739791
  H      -1.517977     -0.958805      4.202069
  H      -0.874432     -3.684687      2.927249
  H      -2.180282     -3.307567      4.044363
  H      -1.168246     -3.503187      0.550832
  H      -0.923745     -1.797528      0.890790
  H      -1.800325     -2.064914     -1.399930
  H      -3.215282     -2.936702     -0.811100
  H      -3.865462     -0.613439     -1.221913
  H      -2.532715     -0.015074     -0.225219
  H      -4.653785      0.012587      1.083569
  H      -4.879831     -1.721329      0.796542
  H      -3.892214     -1.271419      3.030984
  H      -2.509788     -0.467741      2.278691
  H     -10.381353     -5.944982      7.182006
  H     -10.574748     -5.463891      5.476722
  H     -10.897700     -7.140441      5.949573
  H      -8.624006     -7.501477      6.307775
  H      -8.040862     -5.263064      7.221181
  H      -6.889581     -6.069012      6.146673
  H      -7.249939     -3.630650      5.774045
  H      -8.896462     -3.928903      5.255051
  H      -8.678371     -6.222107      3.369907
  H      -9.358014     -4.657081      3.052177
  H      -8.980078     -5.592019      0.901683
  H      -7.367777     -6.171786      1.292031
  H      -7.781972     -3.844902     -0.112949
  H      -6.360383     -4.088255      0.910416
  H      -8.942956     -2.780208      1.897383
  H      -7.485689     -1.906929      1.424895
  H      -6.135684     -2.914568      3.117116
  H      -7.612329     -2.329783      3.924660
  H      -4.197354     -1.189606      9.200638
  H      -4.012340      0.145150      8.040266
  H      -2.666733     -0.271333      9.146159
  H      -2.475791     -1.152927      6.816705
  H      -2.760464     -3.141295      8.937464
  H      -1.256910     -2.346722      8.471035
  H      -1.882887     -3.304361      6.044511
  H      -0.969313     -4.248291      7.202142
  H      -1.427692     -6.393117      7.439813
  H      -3.047354     -7.089560      7.409552
  H      -2.237487     -6.877564      9.715885
  H      -1.876788     -5.177454      9.499630
  H      -4.384099     -6.324293     10.397710
  H      -4.024712     -4.621333     10.143372
  H      -5.963682     -5.218825      8.764072
  H      -5.107076     -6.578045      8.052060
  H      -4.477480     -3.605550      7.717066
  H      -5.097986     -4.691745      6.484546
  N      -4.746565     -2.501857      5.087497
  H      -5.746073     -2.465331      5.311691
  H      -4.576508     -1.655127      4.535557
  H      -4.239130     -2.338057      5.973426
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.474941144697
  N      -3.550912     -3.707486      2.074073
  C      -3.476459     -4.791524      1.095849
  C      -2.915783     -6.061887      1.720473
  N      -3.703342     -6.379768      2.929715
  C      -4.990771     -7.040899      2.596763
  C      -6.022230     -6.636507      3.636582
  N      -6.029812     -5.175397      3.752341
  Mo     -4.175015     -4.432460      3.902291
  N      -3.115766     -5.315758      5.400266
  C      -2.152057     -6.245874      4.827037
  C      -2.911886     -7.183416      3.897000
  H      -1.634176     -6.866437      5.575569
  H      -1.347770     -5.732057      4.256921
  H      -3.616842     -7.776459      4.495509
  H      -2.242935     -7.877379      3.353606
  H      -6.997108     -7.059487      3.354346
  H      -5.756722     -7.119275      4.600637
  H      -5.314141     -6.681800      1.610895
  H      -4.859282     -8.137886      2.538760
  H      -2.871070     -4.550589      0.212327
  H      -4.491506     -5.002891      0.706087
  H      -1.876748     -5.886608      2.036598
  H      -2.925995     -6.918768      1.015766
  C       1.347013     -1.837670      2.691880
  N       0.151707     -1.043992      2.954675
  C      -0.800114     -1.711918      3.846201
  C      -1.573568     -2.878555      3.219746
  C      -2.534830     -2.621473      2.021725
  C      -1.700121     -2.548290      0.716743
  C      -2.483484     -2.145238     -0.538304
  C      -3.247590     -0.839505     -0.329922
  C      -4.112585     -0.929925      0.925067
  C      -3.257723     -1.262847      2.144500
  C     -10.196550     -6.360552      6.100374
  N      -8.806754     -6.680947      5.802657
  C      -7.864568     -5.624394      6.174837
  C      -7.893509     -4.386674      5.275782
  C      -7.380718     -4.513075      3.812096
  C      -8.442196     -5.235713      2.950454
  C      -8.084385     -5.325322      1.462220
  C      -7.481535     -4.008589      0.928944
  C      -7.861236     -2.850880      1.847734
  C      -7.237502     -3.072786      3.227559
  C      -3.435901     -0.658310      8.485736
  N      -3.003269     -1.633758      7.491433
  C      -2.204023     -2.728690      8.058741
  C      -1.956297     -3.815728      7.013948
  C      -3.001822     -4.982823      6.845290
  C      -2.500836     -6.187587      7.693421
  C      -2.602744     -5.963610      9.206343
  C      -4.034500     -5.581884      9.652496
  C      -4.980714     -5.527155      8.455103
  C      -4.432652     -4.618662      7.353971
  H       1.848628     -2.203574      3.612927
  H       2.066829     -1.239336      2.117361
  H       1.088005     -2.716743      2.084999
  H       0.433597     -0.159184      3.378819
  H      -0.286158     -2.106440      4.752904
  H      -1.515723     -0.954348      4.201641
  H      -0.878697     -3.685421      2.935676
  H      -2.185649     -3.306924      4.050120
  H      -1.164599     -3.498627      0.557003
  H      -0.920723     -1.793416      0.902205
  H      -1.791126     -2.054959     -1.390890
  H      -3.207782     -2.929103     -0.808974
  H      -3.860287     -0.607647     -1.215331
  H      -2.530010     -0.007522     -0.215944
  H      -4.649772      0.017282      1.090814
  H      -4.878325     -1.716066      0.800169
  H      -3.892922     -1.270806      3.037391
  H      -2.509694     -0.465577      2.287597
  H     -10.362022     -6.023279      7.146606
  H     -10.547833     -5.558549      5.435477
  H     -10.825730     -7.241591      5.915405
  H      -8.548013     -7.533139      6.301388
  H      -8.038581     -5.283453      7.220817
  H      -6.854313     -6.052360      6.153442
  H      -7.269395     -3.629719      5.778692
  H      -8.911191     -3.959474      5.262748
  H      -8.687923     -6.218762      3.368834
  H      -9.371110     -4.651353      3.059789
  H      -9.000532     -5.575407      0.903364
  H      -7.386683     -6.157016      1.285841
  H      -7.806917     -3.823338     -0.105939
  H      -6.380980     -4.071508      0.910225
  H      -8.959644     -2.766247      1.910539
  H      -7.501639     -1.893167      1.439742
  H      -6.152872     -2.901788      3.131940
  H      -7.634925     -2.329527      3.939016
  H      -4.154076     -1.138330      9.167777
  H      -3.946785      0.177143      7.988427
  H      -2.607222     -0.248956      9.098239
  H      -2.434951     -1.163626      6.781791
  H      -2.754749     -3.125438      8.923717
  H      -1.238407     -2.353594      8.458701
  H      -1.869967     -3.319870      6.036483
  H      -0.968748     -4.266984      7.201366
  H      -1.452317     -6.406763      7.447773
  H      -3.081159     -7.082675      7.417244
  H      -2.271381     -6.876807      9.723185
  H      -1.887516     -5.181663      9.504372
  H      -4.410664     -6.292555     10.403475
  H      -4.028036     -4.595184     10.144360
  H      -5.974208     -5.169876      8.766864
  H      -5.138064     -6.543464      8.058437
  H      -4.466689     -3.580943      7.714413
  H      -5.101280     -4.664209      6.485404
  N      -4.754748     -2.507646      5.092766
  H      -5.743859     -2.499975      5.361369
  H      -4.636022     -1.662793      4.524805
  H      -4.215057     -2.323562      5.955056
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.472466029830
  N      -3.542115     -3.721223      2.051699
  C      -3.445121     -4.829108      1.078539
  C      -2.886978     -6.096821      1.713696
  N      -3.687037     -6.414868      2.931396
  C      -4.982976     -7.095698      2.599192
  C      -6.021439     -6.684552      3.635594
  N      -6.042777     -5.198588      3.747029
  Mo     -4.190416     -4.420560      3.892468
  N      -3.134447     -5.318060      5.413907
  C      -2.160818     -6.274156      4.855123
  C      -2.898178     -7.218244      3.921545
  H      -1.656541     -6.889626      5.620931
  H      -1.348896     -5.764681      4.296525
  H      -3.616383     -7.805916      4.510908
  H      -2.227997     -7.917137      3.390498
  H      -6.992851     -7.117033      3.355982
  H      -5.759244     -7.152738      4.605210
  H      -5.299087     -6.748350      1.606836
  H      -4.842776     -8.191529      2.551782
  H      -2.831198     -4.584665      0.201932
  H      -4.454314     -5.045849      0.677948
  H      -1.852859     -5.914598      2.044870
  H      -2.885092     -6.961106      1.020655
  C       1.367035     -1.707685      2.677459
  N       0.153253     -0.941523      2.933121
  C      -0.786624     -1.635923      3.821419
  C      -1.527328     -2.813962      3.194181
  C      -2.507303     -2.605406      1.990106
  C      -1.686237     -2.556641      0.684673
  C      -2.486506     -2.183830     -0.569086
  C      -3.257111     -0.875469     -0.378935
  C      -4.112178     -0.943466      0.884904
  C      -3.245153     -1.251012      2.102920
  C     -10.199983     -6.342780      6.136995
  N      -8.829412     -6.699502      5.791013
  C      -7.859880     -5.656405      6.152603
  C      -7.885309     -4.407622      5.267871
  C      -7.397811     -4.522469      3.805648
  C      -8.472925     -5.220406      2.940032
  C      -8.132330     -5.297642      1.447740
  C      -7.515373     -3.984434      0.920919
  C      -7.876025     -2.835715      1.860787
  C      -7.244857     -3.076077      3.238129
  C      -3.380367     -0.680594      8.532757
  N      -2.927097     -1.657320      7.550756
  C      -2.179490     -2.778413      8.136812
  C      -1.942794     -3.859063      7.083774
  C      -3.019264     -4.993329      6.873476
  C      -2.537460     -6.208824      7.691281
  C      -2.634781     -5.993822      9.206599
  C      -4.061576     -5.600042      9.660600
  C      -5.008732     -5.520155      8.463851
  C      -4.448433     -4.600527      7.375371
  H       1.871963     -2.070167      3.599394
  H       2.082606     -1.096331      2.109448
  H       1.133752     -2.591063      2.063999
  H       0.395969     -0.050893      3.371586
  H      -0.279055     -2.026232      4.733629
  H      -1.516917     -0.888792      4.172001
  H      -0.819804     -3.613203      2.919606
  H      -2.148232     -3.235614      4.035171
  H      -1.147166     -3.507570      0.546038
  H      -0.905182     -1.792044      0.845738
  H      -1.804427     -2.108904     -1.431717
  H      -3.208842     -2.979347     -0.813489
  H      -3.880789     -0.664711     -1.262414
  H      -2.539796     -0.038088     -0.290651
  H      -4.661621     -0.000513      1.037508
  H      -4.868455     -1.739207      0.775597
  H      -3.863945     -1.255843      3.004404
  H      -2.499839     -0.447267      2.229397
  H     -10.324709     -6.009875      7.191265
  H     -10.557086     -5.522894      5.495370
  H     -10.866320     -7.200836      5.966056
  H      -8.577337     -7.562681      6.274439
  H      -8.008251     -5.319951      7.204823
  H      -6.854123     -6.098447      6.110166
  H      -7.236656     -3.665164      5.780507
  H      -8.895924     -3.958489      5.273323
  H      -8.730340     -6.205383      3.346204
  H      -9.391815     -4.621381      3.068894
  H      -9.059544     -5.527443      0.896298
  H      -7.450869     -6.139758      1.254194
  H      -7.847248     -3.780121     -0.108795
  H      -6.416535     -4.066887      0.888644
  H      -8.975246     -2.745012      1.932083
  H      -7.512845     -1.873731      1.464112
  H      -6.161375     -2.903073      3.132925
  H      -7.628919     -2.343010      3.966614
  H      -4.143441     -1.149677      9.175347
  H      -3.852372      0.173417      8.025786
  H      -2.576579     -0.292793      9.190194
  H      -2.310442     -1.204376      6.863954
  H      -2.770706     -3.166091      8.983771
  H      -1.218489     -2.432296      8.570116
  H      -1.822113     -3.345511      6.116230
  H      -0.975386     -4.347484      7.279832
  H      -1.490111     -6.436419      7.442374
  H      -3.125435     -7.094345      7.396921
  H      -2.310418     -6.915933      9.714265
  H      -1.909880     -5.220975      9.510295
  H      -4.438800     -6.314859     10.407971
  H      -4.046526     -4.616954     10.161301
  H      -5.998723     -5.151121      8.777524
  H      -5.180701     -6.529543      8.054170
  H      -4.468420     -3.568067      7.752515
  H      -5.119088     -4.620882      6.506795
  N      -4.783782     -2.433129      5.028682
  H      -5.780354     -2.420893      5.276694
  H      -4.659146     -1.599628      4.444924
  H      -4.264526     -2.200381      5.909227
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.474500399995
  N      -3.537298     -3.723095      2.069473
  C      -3.443576     -4.825677      1.095248
  C      -2.893384     -6.096168      1.730605
  N      -3.698603     -6.411772      2.942004
  C      -4.991989     -7.084425      2.600895
  C      -6.033352     -6.674596      3.632310
  N      -6.048036     -5.194395      3.751056
  Mo     -4.194309     -4.425130      3.903142
  N      -3.140102     -5.318437      5.422568
  C      -2.173410     -6.278071      4.865513
  C      -2.917482     -7.217700      3.931633
  H      -1.674916     -6.897319      5.631255
  H      -1.356630     -5.774488      4.307935
  H      -3.638593     -7.800987      4.521556
  H      -2.249765     -7.920530      3.401880
  H      -7.005637     -7.100014      3.344172
  H      -5.779794     -7.150144      4.600995
  H      -5.302532     -6.731916      1.608437
  H      -4.856126     -8.180611      2.550462
  H      -2.824391     -4.583655      0.221575
  H      -4.452265     -5.038228      0.691065
  H      -1.859369     -5.919614      2.064301
  H      -2.894161     -6.958410      1.034675
  C       1.368987     -1.731085      2.667440
  N       0.159596     -0.957223      2.921901
  C      -0.780756     -1.639216      3.818499
  C      -1.529192     -2.819710      3.202470
  C      -2.511071     -2.609576      2.003696
  C      -1.695533     -2.558357      0.693682
  C      -2.498760     -2.178060     -0.556288
  C      -3.267181     -0.870035     -0.358288
  C      -4.118596     -0.942890      0.907809
  C      -3.247461     -1.255227      2.121597
  C     -10.217577     -6.427784      6.044531
  N      -8.835299     -6.760033      5.722199
  C      -7.884263     -5.718931      6.129714
  C      -7.904502     -4.448249      5.278081
  C      -7.403797     -4.527700      3.816799
  C      -8.467397     -5.223706      2.936334
  C      -8.115008     -5.275915      1.445509
  C      -7.506075     -3.949337      0.943204
  C      -7.883397     -2.815757      1.894829
  C      -7.264702     -3.069726      3.274808
  C      -3.297201     -0.629506      8.479213
  N      -2.875103     -1.632413      7.508483
  C      -2.152278     -2.762062      8.110136
  C      -1.929330     -3.862049      7.072977
  C      -3.018806     -4.985623      6.877422
  C      -2.551798     -6.201988      7.706640
  C      -2.642310     -5.973870      9.220368
  C      -4.062670     -5.556617      9.673852
  C      -5.011281     -5.474882      8.478371
  C      -4.441474     -4.573261      7.380252
  H       1.872875     -2.091285      3.590643
  H       2.085870     -1.124548      2.096373
  H       1.130286     -2.615585      2.058272
  H       0.411758     -0.064922      3.350707
  H      -0.270771     -2.023054      4.732231
  H      -1.507559     -0.886558      4.164043
  H      -0.825057     -3.621946      2.926877
  H      -2.144600     -3.237700      4.044710
  H      -1.160198     -3.510557      0.547909
  H      -0.912274     -1.797178      0.855157
  H      -1.818369     -2.099451     -1.419866
  H      -3.223106     -2.970524     -0.803604
  H      -3.893164     -0.655574     -1.239145
  H      -2.549750     -0.033453     -0.268053
  H      -4.664729      0.001081      1.065893
  H      -4.876978     -1.736564      0.798815
  H      -3.862841     -1.260184      3.026511
  H      -2.501432     -0.451999      2.245872
  H     -10.369061     -6.117691      7.102054
  H     -10.569941     -5.600420      5.410368
  H     -10.867105     -7.291486      5.842134
  H      -8.583796     -7.631264      6.191066
  H      -8.056294     -5.411925      7.187217
  H      -6.874154     -6.151096      6.093470
  H      -7.265412     -3.718064      5.814538
  H      -8.916727     -4.003676      5.283876
  H      -8.714160     -6.218089      3.327724
  H      -9.392933     -4.636028      3.066573
  H      -9.035265     -5.506293      0.883240
  H      -7.423468     -6.108116      1.245508
  H      -7.832199     -3.733786     -0.085952
  H      -6.406508     -4.021160      0.918465
  H      -8.983450     -2.733193      1.956882
  H      -7.523243     -1.846507      1.513694
  H      -6.182480     -2.880431      3.187747
  H      -7.669762     -2.353732      4.008867
  H      -4.067411     -1.067535      9.134080
  H      -3.748283      0.228901      7.961367
  H      -2.478164     -0.254554      9.125385
  H      -2.251216     -1.203544      6.814967
  H      -2.754007     -3.127161      8.958722
  H      -1.185862     -2.429959      8.542852
  H      -1.801918     -3.365160      6.098470
  H      -0.968004     -4.359322      7.277598
  H      -1.508537     -6.446647      7.457802
  H      -3.153741     -7.081103      7.421758
  H      -2.330117     -6.896355      9.734444
  H      -1.906212     -5.208954      9.516038
  H      -4.449128     -6.259466     10.427729
  H      -4.032510     -4.569634     10.165822
  H      -5.995339     -5.090324      8.791225
  H      -5.197799     -6.485587      8.078020
  H      -4.447344     -3.536890      7.746963
  H      -5.114285     -4.595136      6.512926
  N      -4.782512     -2.446898      5.049377
  H      -5.771574     -2.451279      5.324272
  H      -4.687473     -1.614478      4.459271
  H      -4.244558     -2.212807      5.914395
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.476569866008
  N      -3.512064     -3.724828      2.079732
  C      -3.427902     -4.819130      1.103353
  C      -2.887686     -6.093258      1.738211
  N      -3.696229     -6.403193      2.943725
  C      -4.986471     -7.064921      2.593668
  C      -6.030755     -6.655986      3.618889
  N      -6.036081     -5.183742      3.746552
  Mo     -4.179741     -4.428638      3.904846
  N      -3.128607     -5.315182      5.420437
  C      -2.169669     -6.278091      4.867490
  C      -2.922425     -7.211371      3.931177
  H      -1.681430     -6.903599      5.633646
  H      -1.344533     -5.782561      4.313755
  H      -3.645575     -7.790363      4.522671
  H      -2.257534     -7.918646      3.402270
  H      -7.003918     -7.073020      3.321615
  H      -5.786426     -7.141095      4.585971
  H      -5.291296     -6.705857      1.601601
  H      -4.856648     -8.161834      2.539282
  H      -2.803787     -4.581653      0.231809
  H      -4.437418     -5.025012      0.697015
  H      -1.852477     -5.924767      2.071499
  H      -2.894896     -6.953290      1.038777
  C       1.392376     -1.752451      2.633169
  N       0.184826     -0.973792      2.884483
  C      -0.752511     -1.641313      3.793627
  C      -1.511605     -2.825970      3.194058
  C      -2.498246     -2.615593      2.004111
  C      -1.692100     -2.562776      0.686357
  C      -2.502765     -2.179189     -0.558095
  C      -3.268579     -0.871240     -0.352624
  C      -4.111959     -0.946733      0.918869
  C      -3.231306     -1.259911      2.125685
  C     -10.187286     -6.464612      6.034646
  N      -8.801954     -6.785497      5.714515
  C      -7.854034     -5.750309      6.140019
  C      -7.877434     -4.466573      5.308916
  C      -7.389159     -4.524282      3.839361
  C      -8.463489     -5.212112      2.964536
  C      -8.124717     -5.248102      1.469765
  C      -7.517262     -3.916797      0.978974
  C      -7.886098     -2.790507      1.942660
  C      -7.261825     -3.058030      3.316809
  C      -3.344631     -0.612480      8.427271
  N      -2.921968     -1.632622      7.473202
  C      -2.197092     -2.748611      8.098607
  C      -1.944346     -3.858576      7.078408
  C      -3.024762     -4.986472      6.874217
  C      -2.571696     -6.203808      7.716150
  C      -2.682122     -5.972503      9.228163
  C      -4.107918     -5.552146      9.661479
  C      -5.039125     -5.471374      8.452618
  C      -4.452906     -4.574489      7.360098
  H       1.897459     -2.103650      3.558965
  H       2.107178     -1.150224      2.055389
  H       1.150515     -2.641810      2.032924
  H       0.445375     -0.077023      3.297840
  H      -0.235696     -2.016332      4.707407
  H      -1.474954     -0.882879      4.134831
  H      -0.811802     -3.632047      2.917027
  H      -2.119213     -3.236942      4.037733
  H      -1.159599     -3.515609      0.533003
  H      -0.907899     -1.803364      0.844490
  H      -1.826597     -2.098221     -1.424767
  H      -3.229576     -2.969753     -0.803985
  H      -3.899845     -0.655295     -1.229315
  H      -2.551062     -0.035156     -0.263959
  H      -4.654883     -0.001702      1.081920
  H      -4.871657     -1.739504      0.814845
  H      -3.838017     -1.260128      3.037873
  H      -2.483192     -0.457225      2.239159
  H     -10.343228     -6.165398      7.094412
  H     -10.540196     -5.634121      5.405291
  H     -10.828499     -7.331601      5.821949
  H      -8.549567     -7.662374      6.171978
  H      -8.028741     -5.460640      7.202010
  H      -6.842839     -6.179297      6.096926
  H      -7.233495     -3.749022      5.850385
  H      -8.888244     -4.020148      5.330100
  H      -8.702843     -6.211340      3.349105
  H      -9.387345     -4.625863      3.108344
  H      -9.049546     -5.470369      0.912261
  H      -7.435243     -6.078166      1.254942
  H      -7.849800     -3.690468     -0.045772
  H      -6.418235     -3.990145      0.947798
  H      -8.985038     -2.704695      2.011784
  H      -7.524906     -1.819685      1.566857
  H      -6.180818     -2.861499      3.231742
  H      -7.672496     -2.353910      4.059447
  H      -4.112803     -1.037080      9.092187
  H      -3.794785      0.235745      7.892754
  H      -2.523057     -0.226950      9.064413
  H      -2.299119     -1.212072      6.776005
  H      -2.809642     -3.109853      8.940017
  H      -1.239843     -2.404222      8.542978
  H      -1.803316     -3.372774      6.101177
  H      -0.983499     -4.346379      7.307981
  H      -1.525659     -6.451379      7.483763
  H      -3.172730     -7.081664      7.425988
  H      -2.378800     -6.894440      9.747984
  H      -1.949250     -5.207895      9.531433
  H      -4.507791     -6.253220     10.409943
  H      -4.082086     -4.564731     10.152554
  H      -6.026597     -5.084780      8.751198
  H      -5.220800     -6.482370      8.051979
  H      -4.461472     -3.536431      7.723471
  H      -5.114203     -4.600666      6.483470
  N      -4.759671     -2.468340      5.068746
  H      -5.738178     -2.494760      5.375755
  H      -4.700020     -1.635501      4.475635
  H      -4.198826     -2.238744      5.914876
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.477361927138
  N      -3.509019     -3.727367      2.099212
  C      -3.424816     -4.813639      1.117515
  C      -2.890030     -6.091408      1.748935
  N      -3.704426     -6.404663      2.947588
  C      -4.990753     -7.062178      2.586651
  C      -6.040829     -6.658139      3.605835
  N      -6.043957     -5.189926      3.739456
  Mo     -4.187913     -4.441296      3.912715
  N      -3.138337     -5.324518      5.426279
  C      -2.183140     -6.288009      4.873751
  C      -2.937664     -7.216548      3.934126
  H      -1.699753     -6.917686      5.639590
  H      -1.353764     -5.795260      4.323342
  H      -3.663178     -7.794479      4.523877
  H      -2.272915     -7.925004      3.405750
  H      -7.012182     -7.071865      3.298068
  H      -5.805496     -7.150397      4.572017
  H      -5.289720     -6.697590      1.594611
  H      -4.862064     -8.159191      2.527594
  H      -2.795534     -4.574420      0.250201
  H      -4.432917     -5.016466      0.705367
  H      -1.855552     -5.926815      2.086291
  H      -2.896701     -6.947592      1.044248
  C       1.385837     -1.750630      2.649783
  N       0.177720     -0.973003      2.903928
  C      -0.758903     -1.641910      3.811976
  C      -1.519327     -2.826620      3.211459
  C      -2.508614     -2.613497      2.026607
  C      -1.706872     -2.543864      0.705883
  C      -2.524433     -2.156179     -0.533028
  C      -3.300089     -0.856132     -0.314625
  C      -4.138238     -0.948131      0.959581
  C      -3.249504     -1.263182      2.160121
  C     -10.201298     -6.492374      5.985453
  N      -8.806722     -6.801461      5.694777
  C      -7.875736     -5.755925      6.130097
  C      -7.896676     -4.475323      5.294089
  C      -7.397281     -4.534166      3.826689
  C      -8.466159     -5.223511      2.945585
  C      -8.113999     -5.262936      1.453532
  C      -7.500025     -3.933171      0.966421
  C      -7.877459     -2.803321      1.922699
  C      -7.270027     -3.067440      3.304853
  C      -3.245075     -0.580072      8.370152
  N      -2.859179     -1.627915      7.429642
  C      -2.155034     -2.749426      8.068942
  C      -1.925159     -3.876981      7.062655
  C      -3.024376     -4.989029      6.876352
  C      -2.585996     -6.208209      7.726059
  C      -2.681293     -5.963585      9.237118
  C      -4.097014     -5.516790      9.677520
  C      -5.035284     -5.431325      8.474503
  C      -4.443290     -4.553649      7.369764
  H       1.889354     -2.106002      3.574888
  H       2.100749     -1.144203      2.076496
  H       1.144969     -2.636893      2.044552
  H       0.440541     -0.077172      3.317729
  H      -0.240256     -2.017506      4.724695
  H      -1.481908     -0.884568      4.154248
  H      -0.819196     -3.631190      2.929669
  H      -2.122813     -3.240575      4.052305
  H      -1.167889     -3.491426      0.541911
  H      -0.928287     -1.780088      0.868364
  H      -1.850945     -2.062184     -1.400605
  H      -3.245939     -2.950123     -0.784144
  H      -3.936220     -0.638923     -1.187618
  H      -2.589549     -0.014677     -0.221478
  H      -4.686619     -0.007763      1.131938
  H      -4.892969     -1.745671      0.853012
  H      -3.850426     -1.271357      3.077064
  H      -2.506030     -0.455983      2.272753
  H     -10.379576     -6.182447      7.038607
  H     -10.550687     -5.673621      5.338912
  H     -10.827749     -7.369734      5.771502
  H      -8.554549     -7.672337      6.163882
  H      -8.070593     -5.463175      7.187761
  H      -6.860220     -6.176050      6.105006
  H      -7.259783     -3.755364      5.838574
  H      -8.908926     -4.031839      5.306036
  H      -8.707938     -6.221833      3.331420
  H      -9.390501     -4.635739      3.079127
  H      -9.033691     -5.484890      0.887488
  H      -7.423082     -6.093970      1.246890
  H      -7.821951     -3.709077     -0.062305
  H      -6.400681     -4.007556      0.947197
  H      -8.976857     -2.714675      1.979321
  H      -7.510039     -1.834665      1.547132
  H      -6.188738     -2.866916      3.234817
  H      -7.694787     -2.364544      4.040966
  H      -4.015487     -0.971929      9.052147
  H      -3.678774      0.269579      7.824433
  H      -2.405427     -0.205242      8.990228
  H      -2.233484     -1.234009      6.719954
  H      -2.772673     -3.087633      8.915896
  H      -1.189677     -2.418548      8.506611
  H      -1.780485     -3.406779      6.078461
  H      -0.971113     -4.376937      7.295338
  H      -1.545786     -6.475118      7.488667
  H      -3.204405     -7.077673      7.447174
  H      -2.389117     -6.886315      9.761878
  H      -1.933997     -5.208388      9.528532
  H      -4.503559     -6.205339     10.434118
  H      -4.051330     -4.526067     10.160556
  H      -6.014484     -5.027058      8.776803
  H      -5.235432     -6.442790      8.083715
  H      -4.434111     -3.512013      7.723307
  H      -5.111265     -4.580054      6.498267
  N      -4.768424     -2.492863      5.087777
  H      -5.740613     -2.535352      5.411436
  H      -4.731381     -1.659640      4.493652
  H      -4.196981     -2.263903      5.924634
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.478075582635
  N      -3.494672     -3.732868      2.121067
  C      -3.420862     -4.810183      1.134009
  C      -2.895718     -6.093025      1.762526
  N      -3.714565     -6.404187      2.955744
  C      -4.997656     -7.055908      2.586333
  C      -6.052872     -6.651356      3.597698
  N      -6.049359     -5.187855      3.732578
  Mo     -4.191379     -4.453237      3.920218
  N      -3.143835     -5.326907      5.431494
  C      -2.194679     -6.293264      4.881476
  C      -2.954754     -7.217918      3.941763
  H      -1.718082     -6.927226      5.647767
  H      -1.359598     -5.806799      4.333499
  H      -3.682109     -7.791390      4.533549
  H      -2.292540     -7.930820      3.415405
  H      -7.023009     -7.060311      3.279699
  H      -5.829064     -7.149403      4.564350
  H      -5.290602     -6.687977      1.593691
  H      -4.872711     -8.153429      2.525465
  H      -2.786364     -4.574029      0.269704
  H      -4.429289     -5.005446      0.718085
  H      -1.860553     -5.935738      2.100774
  H      -2.906933     -6.945942      1.053619
  C       1.393667     -1.760306      2.637086
  N       0.187643     -0.979275      2.892559
  C      -0.745711     -1.639926      3.809020
  C      -1.512356     -2.827482      3.219256
  C      -2.507900     -2.616850      2.042067
  C      -1.714091     -2.538320      0.715768
  C      -2.541221     -2.152564     -0.517429
  C      -3.322331     -0.857115     -0.291366
  C      -4.151114     -0.956030      0.988744
  C      -3.250239     -1.267567      2.181331
  C     -10.191105     -6.542610      5.930980
  N      -8.788543     -6.832660      5.659502
  C      -7.875211     -5.782264      6.117218
  C      -7.901240     -4.492709      5.295956
  C      -7.399483     -4.534640      3.828026
  C      -8.470022     -5.214981      2.941712
  C      -8.112610     -5.244990      1.450032
  C      -7.488175     -3.915293      0.976509
  C      -7.866154     -2.787968      1.935535
  C      -7.273599     -3.061903      3.322207
  C      -3.198286     -0.549401      8.328395
  N      -2.852390     -1.623302      7.400413
  C      -2.145287     -2.738242      8.047743
  C      -1.923924     -3.879173      7.054040
  C      -3.029420     -4.986411      6.877885
  C      -2.599623     -6.204055      7.737021
  C      -2.692767     -5.947516      9.246240
  C      -4.106255     -5.490304      9.683754
  C      -5.043204     -5.409339      8.479390
  C      -4.447106     -4.543488      7.367700
  H       1.897670     -2.113734      3.562501
  H       2.107605     -1.155101      2.061672
  H       1.149731     -2.647242      2.034387
  H       0.456708     -0.081184      3.296807
  H      -0.221918     -2.010552      4.721018
  H      -1.466439     -0.879752      4.149304
  H      -0.814165     -3.633125      2.934994
  H      -2.111491     -3.238587      4.059962
  H      -1.170256     -3.481774      0.544606
  H      -0.940128     -1.770206      0.876619
  H      -1.872554     -2.051905     -1.387918
  H      -3.259916     -2.949433     -0.767048
  H      -3.965568     -0.642456     -1.159672
  H      -2.616359     -0.011967     -0.200498
  H      -4.701863     -0.018133      1.166528
  H      -4.902417     -1.756981      0.886435
  H      -3.838713     -1.273081      3.106662
  H      -2.507110     -0.458523      2.281588
  H     -10.387184     -6.236436      6.981877
  H     -10.541199     -5.728388      5.279386
  H     -10.800803     -7.429065      5.707719
  H      -8.533577     -7.704325      6.125471
  H      -8.085876     -5.503081      7.175502
  H      -6.854594     -6.190334      6.098203
  H      -7.267729     -3.778591      5.848880
  H      -8.914897     -4.053250      5.311140
  H      -8.713445     -6.215605      3.321276
  H      -9.391930     -4.624171      3.075583
  H      -9.030804     -5.456843      0.878116
  H      -7.424771     -6.077641      1.240097
  H      -7.801657     -3.683210     -0.052972
  H      -6.389351     -3.995959      0.965654
  H      -8.965120     -2.692150      1.983341
  H      -7.489276     -1.820553      1.566510
  H      -6.192295     -2.856600      3.269057
  H      -7.712823     -2.368193      4.058434
  H      -3.952310     -0.913854      9.042541
  H      -3.635591      0.293157      7.775010
  H      -2.334821     -0.173406      8.914026
  H      -2.240824     -1.250811      6.668179
  H      -2.757047     -3.063946      8.903297
  H      -1.174961     -2.405280      8.472991
  H      -1.778225     -3.421634      6.064375
  H      -0.971994     -4.380372      7.292615
  H      -1.561120     -6.479605      7.502656
  H      -3.224797     -7.070397      7.464320
  H      -2.404920     -6.867677      9.777501
  H      -1.941988     -5.193315      9.530530
  H      -4.517578     -6.171701     10.444124
  H      -4.055148     -4.496803     10.160171
  H      -6.020768     -4.998713      8.777684
  H      -5.246459     -6.422875      8.096098
  H      -4.435334     -3.498785      7.710981
  H      -5.114193     -4.578883      6.495331
  N      -4.765867     -2.523108      5.110808
  H      -5.722459     -2.594532      5.472267
  H      -4.775297     -1.691874      4.513980
  H      -4.166472     -2.288577      5.924782
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.478414856504
  N      -3.478210     -3.737182      2.142154
  C      -3.406609     -4.804591      1.147316
  C      -2.891989     -6.093045      1.771989
  N      -3.720208     -6.406603      2.956807
  C      -5.000134     -7.054477      2.574719
  C      -6.062425     -6.652608      3.579044
  N      -6.056714     -5.191532      3.717802
  Mo     -4.197636     -4.468329      3.921641
  N      -3.153784     -5.334498      5.433882
  C      -2.207503     -6.302312      4.885558
  C      -2.968981     -7.223304      3.943922
  H      -1.737209     -6.940812      5.652016
  H      -1.367079     -5.819380      4.342197
  H      -3.699794     -7.793610      4.534677
  H      -2.307766     -7.939526      3.420198
  H      -7.030165     -7.058928      3.250044
  H      -5.849125     -7.157429      4.544835
  H      -5.285702     -6.681730      1.581582
  H      -4.876723     -8.152119      2.509938
  H      -2.762700     -4.567735      0.289993
  H      -4.412453     -4.992996      0.721238
  H      -1.858082     -5.941924      2.116738
  H      -2.902754     -6.941582      1.057585
  C       1.396547     -1.750151      2.641642
  N       0.191056     -0.969721      2.903002
  C      -0.738731     -1.631164      3.822074
  C      -1.506184     -2.820466      3.235435
  C      -2.508398     -2.611673      2.064592
  C      -1.722394     -2.513442      0.734117
  C      -2.559937     -2.124294     -0.491315
  C      -3.352912     -0.838776     -0.249116
  C      -4.173377     -0.957664      1.035155
  C      -3.260260     -1.268874      2.218663
  C     -10.168661     -6.557291      5.929830
  N      -8.760482     -6.833405      5.671489
  C      -7.862852     -5.766849      6.122325
  C      -7.902267     -4.486232      5.287637
  C      -7.404182     -4.537690      3.817567
  C      -8.479967     -5.218393      2.937402
  C      -8.121050     -5.261495      1.445726
  C      -7.482312     -3.941221      0.964812
  C      -7.855034     -2.801720      1.911333
  C      -7.275286     -3.067554      3.305232
  C      -3.134269     -0.519266      8.239003
  N      -2.809428     -1.624977      7.340665
  C      -2.135541     -2.739842      8.022284
  C      -1.917207     -3.902546      7.053820
  C      -3.037017     -4.995452      6.880394
  C      -2.625337     -6.218843      7.742870
  C      -2.716898     -5.959910      9.251956
  C      -4.124928     -5.484608      9.687884
  C      -5.058231     -5.392438      8.481681
  C      -4.449621     -4.535960      7.369454
  H       1.900980     -2.108319      3.565037
  H       2.109730     -1.141328      2.069104
  H       1.151636     -2.633765      2.034412
  H       0.462630     -0.071694      3.305482
  H      -0.211046     -2.001138      4.732280
  H      -1.460133     -0.872251      4.164067
  H      -0.807447     -3.624218      2.946468
  H      -2.102389     -3.233919      4.074059
  H      -1.169809     -3.449685      0.550585
  H      -0.955652     -1.739193      0.898802
  H      -1.896207     -2.007926     -1.363738
  H      -3.272012     -2.925538     -0.745738
  H      -4.003362     -0.623397     -1.111928
  H      -2.655273      0.012725     -0.153917
  H      -4.732606     -0.026910      1.224043
  H      -4.916538     -1.765873      0.929956
  H      -3.836332     -1.281599      3.152397
  H      -2.521486     -0.455025      2.313436
  H     -10.374167     -6.233572      6.973621
  H     -10.525728     -5.761022      5.260020
  H     -10.763957     -7.456890      5.720848
  H      -8.498439     -7.695982      6.150275
  H      -8.081846     -5.478884      7.176621
  H      -6.836674     -6.161100      6.111614
  H      -7.271869     -3.763331      5.831846
  H      -8.918771     -4.053527      5.302496
  H      -8.727753     -6.215118      3.324926
  H      -9.397695     -4.620017      3.065760
  H      -9.040134     -5.467884      0.873284
  H      -7.440275     -6.101657      1.242497
  H      -7.788289     -3.714937     -0.068268
  H      -6.384285     -4.032364      0.961253
  H      -8.953249     -2.694785      1.951171
  H      -7.466572     -1.841803      1.534677
  H      -6.193358     -2.862948      3.262806
  H      -7.723632     -2.370622      4.032876
  H      -3.900788     -0.846142      8.957869
  H      -3.546613      0.319405      7.661077
  H      -2.264212     -0.151013      8.820045
  H      -2.182217     -1.285316      6.605902
  H      -2.768551     -3.037946      8.872554
  H      -1.166373     -2.416902      8.458331
  H      -1.749489     -3.465617      6.058433
  H      -0.976714     -4.413329      7.316501
  H      -1.590158     -6.508648      7.511416
  H      -3.262149     -7.076573      7.469964
  H      -2.440851     -6.883067      9.784306
  H      -1.957152     -5.214494      9.535335
  H      -4.546787     -6.160813     10.447186
  H      -4.061468     -4.491932     10.164613
  H      -6.031055     -4.968823      8.777332
  H      -5.273091     -6.403705      8.098969
  H      -4.426315     -3.490712      7.710630
  H      -5.115753     -4.568518      6.496510
  N      -4.769468     -2.550364      5.118725
  H      -5.712585     -2.646339      5.507550
  H      -4.817006     -1.722777      4.518919
  H      -4.152240     -2.305731      5.914513
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.478685189205
  N      -3.464892     -3.739940      2.165051
  C      -3.395127     -4.796515      1.159641
  C      -2.892002     -6.092440      1.778125
  N      -3.729981     -6.410659      2.954815
  C      -5.007415     -7.056390      2.559980
  C      -6.076864     -6.657853      3.558767
  N      -6.071445     -5.197135      3.700824
  Mo     -4.211347     -4.483443      3.921898
  N      -3.170023     -5.344607      5.435594
  C      -2.224930     -6.312947      4.885695
  C      -2.986508     -7.231473      3.942934
  H      -1.756279     -6.954563      5.650714
  H      -1.382674     -5.830410      4.344920
  H      -3.720789     -7.798928      4.532195
  H      -2.326465     -7.950507      3.421345
  H      -7.041625     -7.063211      3.219840
  H      -5.872535     -7.167839      4.523800
  H      -5.285637     -6.678552      1.566629
  H      -4.884409     -8.153823      2.490765
  H      -2.740674     -4.556985      0.310721
  H      -4.397720     -4.975605      0.721638
  H      -1.859818     -5.948037      2.130605
  H      -2.901747     -6.935555      1.057453
  C       1.398393     -1.739911      2.667929
  N       0.193568     -0.957835      2.927391
  C      -0.737909     -1.617284      3.846188
  C      -1.502110     -2.809467      3.261435
  C      -2.506189     -2.606436      2.090217
  C      -1.723092     -2.499553      0.758905
  C      -2.567346     -2.117790     -0.464218
  C      -3.372024     -0.839780     -0.219231
  C      -4.186870     -0.966219      1.068352
  C      -3.264887     -1.267836      2.247359
  C     -10.175976     -6.555710      5.920355
  N      -8.766748     -6.830254      5.664340
  C      -7.872631     -5.758970      6.110372
  C      -7.915909     -4.482946      5.269112
  C      -7.416994     -4.541087      3.799722
  C      -8.495480     -5.221025      2.921837
  C      -8.135480     -5.271691      1.430041
  C      -7.483257     -3.959488      0.945643
  C      -7.851490     -2.811685      1.883452
  C      -7.284018     -3.072790      3.283630
  C      -3.088912     -0.507372      8.189160
  N      -2.790847     -1.631483      7.304193
  C      -2.111174     -2.738565      7.992126
  C      -1.907837     -3.916069      7.038425
  C      -3.037719     -5.001903      6.880821
  C      -2.624498     -6.223534      7.745230
  C      -2.695282     -5.952280      9.253339
  C      -4.094862     -5.465426      9.703637
  C      -5.042103     -5.378316      8.508051
  C      -4.443298     -4.534237      7.380835
  H       1.898771     -2.101244      3.592255
  H       2.114572     -1.130753      2.099639
  H       1.153937     -2.621468      2.057587
  H       0.465622     -0.059113      3.327702
  H      -0.212072     -1.984808      4.758622
  H      -1.461299     -0.858440      4.184353
  H      -0.800931     -3.611376      2.973222
  H      -2.100349     -3.224570      4.096830
  H      -1.161545     -3.430009      0.573160
  H      -0.963898     -1.717966      0.923571
  H      -1.906644     -1.993922     -1.337878
  H      -3.272272     -2.925593     -0.717807
  H      -4.027620     -0.631133     -1.079723
  H      -2.682264      0.018231     -0.126158
  H      -4.754682     -0.041065      1.258852
  H      -4.921816     -1.782238      0.965489
  H      -3.829710     -1.279124      3.187618
  H      -2.528770     -0.450452      2.331923
  H     -10.381638     -6.220980      6.960554
  H     -10.536175     -5.768446      5.241695
  H     -10.768001     -7.459847      5.722195
  H      -8.503259     -7.689406      6.148492
  H      -8.093074     -5.466132      7.162877
  H      -6.844947     -6.149159      6.101338
  H      -7.287110     -3.756142      5.809839
  H      -8.933179     -4.052425      5.282186
  H      -8.745926     -6.215676      3.313058
  H      -9.410518     -4.617953      3.046896
  H      -9.055717     -5.470685      0.856950
  H      -7.462194     -6.118464      1.229987
  H      -7.781922     -3.736061     -0.090156
  H      -6.386188     -4.060593      0.948861
  H      -8.948948     -2.695600      1.915757
  H      -7.453054     -1.857557      1.502767
  H      -6.201703     -2.868915      3.252166
  H      -7.740961     -2.374366      4.004307
  H      -3.839623     -0.816728      8.931723
  H      -3.510183      0.322936      7.605718
  H      -2.203277     -0.134222      8.742798
  H      -2.176705     -1.309438      6.550793
  H      -2.734196     -3.022293      8.854817
  H      -1.135570     -2.412576      8.411365
  H      -1.738280     -3.494257      6.036876
  H      -0.971155     -4.430905      7.306321
  H      -1.594061     -6.521926      7.504125
  H      -3.270682     -7.078248      7.485661
  H      -2.416871     -6.872452      9.789500
  H      -1.928074     -5.208230      9.519821
  H      -4.511106     -6.133602     10.473015
  H      -4.019771     -4.469614     10.171854
  H      -6.009406     -4.947431      8.810955
  H      -5.265422     -6.391808      8.136258
  H      -4.415456     -3.485735      7.710614
  H      -5.118392     -4.577598      6.515464
  N      -4.783168     -2.578114      5.125193
  H      -5.708025     -2.703284      5.547516
  H      -4.879080     -1.756250      4.523664
  H      -4.144072     -2.313440      5.897621
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.479008418510
  N      -3.441916     -3.745542      2.185402
  C      -3.371907     -4.793883      1.170261
  C      -2.886928     -6.098473      1.784977
  N      -3.738995     -6.418053      2.952255
  C      -5.016418     -7.058514      2.543600
  C      -6.091102     -6.660711      3.538576
  N      -6.084524     -5.198753      3.683172
  Mo     -4.221413     -4.496564      3.917357
  N      -3.187257     -5.355552      5.437225
  C      -2.244857     -6.329862      4.889105
  C      -3.007436     -7.244431      3.944804
  H      -1.781836     -6.975309      5.654740
  H      -1.397925     -5.851041      4.352749
  H      -3.749322     -7.804961      4.531211
  H      -2.350846     -7.969875      3.427920
  H      -7.054076     -7.064236      3.191825
  H      -5.894551     -7.174541      4.502992
  H      -5.285656     -6.673977      1.550273
  H      -4.896537     -8.155911      2.469644
  H      -2.703000     -4.554435      0.332769
  H      -4.369650     -4.960312      0.716118
  H      -1.857374     -5.963650      2.148609
  H      -2.896133     -6.937126      1.059576
  C       1.408344     -1.727348      2.686819
  N       0.205868     -0.942032      2.946400
  C      -0.727004     -1.598743      3.865683
  C      -1.488337     -2.793545      3.284607
  C      -2.497550     -2.597400      2.114817
  C      -1.721202     -2.471178      0.781978
  C      -2.577333     -2.094443     -0.434722
  C      -3.402503     -0.831509     -0.177544
  C      -4.207431     -0.978140      1.114640
  C      -3.271194     -1.269064      2.284432
  C     -10.152503     -6.565878      5.939772
  N      -8.742680     -6.828904      5.673414
  C      -7.856699     -5.745265      6.105641
  C      -7.920384     -4.475484      5.255949
  C      -7.427247     -4.539091      3.785163
  C      -8.510022     -5.219976      2.913180
  C      -8.154510     -5.279399      1.420118
  C      -7.489143     -3.976821      0.928768
  C      -7.850741     -2.819845      1.857564
  C      -7.290930     -3.073812      3.262499
  C      -3.052504     -0.496960      8.098289
  N      -2.760737     -1.645299      7.243358
  C      -2.096162     -2.741972      7.961619
  C      -1.898782     -3.943481      7.038164
  C      -3.044758     -5.014301      6.883929
  C      -2.644132     -6.238805      7.749056
  C      -2.704068     -5.958709      9.256197
  C      -4.094938     -5.452230      9.711882
  C      -5.047421     -5.361000      8.520876
  C      -4.444477     -4.531735      7.384466
  H       1.905682     -2.093542      3.610869
  H       2.128045     -1.119164      2.122023
  H       1.162251     -2.606068      2.073049
  H       0.478875     -0.043139      3.345623
  H      -0.203287     -1.963570      4.780599
  H      -1.451325     -0.838853      4.199711
  H      -0.785595     -3.593689      2.995635
  H      -2.087747     -3.210465      4.118255
  H      -1.145647     -3.391271      0.588231
  H      -0.973420     -1.678902      0.948861
  H      -1.922764     -1.953087     -1.310305
  H      -3.269824     -2.911812     -0.691331
  H      -4.066852     -0.629641     -1.032831
  H      -2.726584      0.037353     -0.083826
  H      -4.790820     -0.064471      1.312903
  H      -4.927611     -1.807385      1.012440
  H      -3.821073     -1.287170      3.233121
  H      -2.542343     -0.444313      2.360578
  H     -10.351721     -6.221573      6.978059
  H     -10.528043     -5.790197      5.256097
  H     -10.737197     -7.478190      5.757827
  H      -8.466864     -7.682136      6.161184
  H      -8.072110     -5.447917      7.157794
  H      -6.824506     -6.123621      6.090364
  H      -7.297892     -3.737333      5.789704
  H      -8.942321     -4.056607      5.271463
  H      -8.760335     -6.212679      3.309122
  H      -9.423094     -4.613916      3.038353
  H      -9.078380     -5.470043      0.850059
  H      -7.490891     -6.133901      1.220997
  H      -7.782744     -3.757558     -0.109321
  H      -6.393018     -4.089026      0.936129
  H      -8.947496     -2.695988      1.885544
  H      -7.444603     -1.871454      1.470997
  H      -6.208066     -2.871658      3.237578
  H      -7.752919     -2.372614      3.977044
  H      -3.807781     -0.783068      8.845509
  H      -3.466240      0.321765      7.493488
  H      -2.165956     -0.116892      8.645547
  H      -2.139506     -1.349175      6.484682
  H      -2.726662     -2.998774      8.827844
  H      -1.120146     -2.415111      8.379184
  H      -1.703391     -3.546787      6.031290
  H      -0.975857     -4.467332      7.334222
  H      -1.618680     -6.551648      7.505373
  H      -3.302620     -7.085878      7.495749
  H      -2.433049     -6.878853      9.796137
  H      -1.926655     -5.221880      9.513410
  H      -4.514707     -6.111148     10.487253
  H      -4.004967     -4.454879     10.173948
  H      -6.007873     -4.915849      8.825015
  H      -5.284896     -6.374064      8.156545
  H      -4.409979     -3.480473      7.703612
  H      -5.121601     -4.582302      6.521677
  N      -4.787151     -2.593183      5.113003
  H      -5.697633     -2.737539      5.558829
  H      -4.918765     -1.778447      4.508190
  H      -4.134750     -2.307825      5.868015
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.479342396650
  N      -3.417217     -3.743388      2.210654
  C      -3.344385     -4.781550      1.183676
  C      -2.877642     -6.095570      1.792417
  N      -3.743147     -6.418992      2.950006
  C      -5.020035     -7.054312      2.525858
  C      -6.099714     -6.661724      3.518443
  N      -6.095253     -5.198012      3.668971
  Mo     -4.229677     -4.502839      3.917378
  N      -3.201561     -5.364562      5.442559
  C      -2.260185     -6.343412      4.894392
  C      -3.022107     -7.252537      3.945638
  H      -1.802227     -6.993545      5.659579
  H      -1.409137     -5.865882      4.363918
  H      -3.771461     -7.808166      4.527285
  H      -2.368257     -7.982520      3.431912
  H      -7.060090     -7.064943      3.164143
  H      -5.908378     -7.180106      4.481075
  H      -5.280394     -6.659269      1.534236
  H      -4.902015     -8.151253      2.443343
  H      -2.659064     -4.539708      0.359931
  H      -4.335872     -4.933332      0.710826
  H      -1.851116     -5.970532      2.167616
  H      -2.885899     -6.928553      1.061066
  C       1.418709     -1.708799      2.694382
  N       0.220574     -0.916809      2.952206
  C      -0.713672     -1.564254      3.876625
  C      -1.473016     -2.764530      3.307045
  C      -2.487508     -2.580510      2.138514
  C      -1.721050     -2.445888      0.802209
  C      -2.592525     -2.086597     -0.409257
  C      -3.440699     -0.839050     -0.149129
  C      -4.230848     -0.994748      1.151555
  C      -3.276214     -1.261825      2.311397
  C     -10.138739     -6.561363      5.960862
  N      -8.729338     -6.818075      5.685394
  C      -7.848172     -5.724008      6.101570
  C      -7.928391     -4.462777      5.240182
  C      -7.436646     -4.535578      3.769491
  C      -8.522204     -5.220381      2.903624
  C      -8.171385     -5.291669      1.409663
  C      -7.493128     -3.999937      0.908990
  C      -7.850449     -2.832405      1.826000
  C      -7.297366     -3.074749      3.235919
  C      -3.022987     -0.498701      8.017230
  N      -2.729058     -1.668247      7.193165
  C      -2.081909     -2.753553      7.943814
  C      -1.886376     -3.979707      7.054010
  C      -3.050355     -5.031588      6.893201
  C      -2.665347     -6.263690      7.752708
  C      -2.712227     -5.980751      9.260043
  C      -4.091598     -5.451468      9.724473
  C      -5.050973     -5.349566      8.539990
  C      -4.443507     -4.533765      7.395617
  H       1.914359     -2.076022      3.618970
  H       2.142058     -1.106053      2.128410
  H       1.168285     -2.587424      2.082184
  H       0.496330     -0.016241      3.345717
  H      -0.191615     -1.920994      4.795924
  H      -1.437539     -0.800124      4.201853
  H      -0.768784     -3.564021      3.020257
  H      -2.072636     -3.181204      4.141475
  H      -1.131607     -3.356833      0.607243
  H      -0.984974     -1.641131      0.962538
  H      -1.946866     -1.933846     -1.289493
  H      -3.270805     -2.917362     -0.660502
  H      -4.116672     -0.654069     -0.999055
  H      -2.780894      0.043138     -0.065313
  H      -4.831085     -0.092302      1.350669
  H      -4.934198     -1.839778      1.061572
  H      -3.807752     -1.278169      3.269478
  H      -2.555355     -0.428469      2.369266
  H     -10.331379     -6.206053      6.996703
  H     -10.526374     -5.796420      5.271778
  H     -10.719376     -7.479443      5.795250
  H      -8.444071     -7.665252      6.178274
  H      -8.058181     -5.419115      7.152589
  H      -6.812832     -6.093878      6.081373
  H      -7.315572     -3.710959      5.767445
  H      -8.955319     -4.056347      5.253498
  H      -8.771918     -6.210488      3.306014
  H      -9.434324     -4.612547      3.027500
  H      -9.099175     -5.474424      0.843343
  H      -7.518240     -6.154661      1.212722
  H      -7.780709     -3.787621     -0.132207
  H      -6.398067     -4.122653      0.921976
  H      -8.946812     -2.703593      1.849451
  H      -7.438933     -1.889530      1.431903
  H      -6.214058     -2.873750      3.215830
  H      -7.763792     -2.368795      3.942694
  H      -3.787551     -0.765010      8.762548
  H      -3.427247      0.307826      7.389954
  H      -2.140653     -0.109812      8.564924
  H      -2.096533     -1.395860      6.434717
  H      -2.721905     -2.982630      8.811498
  H      -1.107134     -2.424806      8.362719
  H      -1.652796     -3.611266      6.044720
  H      -0.983112     -4.514161      7.388847
  H      -1.646361     -6.593237      7.504139
  H      -3.338795     -7.099936      7.502885
  H      -2.451269     -6.903771      9.800069
  H      -1.921974     -5.255123      9.510260
  H      -4.515366     -6.101691     10.504988
  H      -3.982677     -4.454245     10.182535
  H      -6.002370     -4.887984      8.848268
  H      -5.306700     -6.360039      8.180779
  H      -4.401416     -3.480285      7.705806
  H      -5.122917     -4.588953      6.535419
  N      -4.791174     -2.603884      5.107328
  H      -5.687485     -2.768469      5.574125
  H      -4.957246     -1.793819      4.504491
  H      -4.129141     -2.299735      5.848531
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.479634386454
  N      -3.387699     -3.747193      2.235350
  C      -3.307474     -4.778516      1.199533
  C      -2.863331     -6.101727      1.805365
  N      -3.744384     -6.426107      2.951970
  C      -5.020876     -7.053412      2.510670
  C      -6.105987     -6.665776      3.499512
  N      -6.102131     -5.200787      3.657387
  Mo     -4.233753     -4.510724      3.920150
  N      -3.214001     -5.377341      5.451912
  C      -2.275237     -6.364319      4.906872
  C      -3.036712     -7.267283      3.952541
  H      -1.825040     -7.018486      5.673361
  H      -1.418339     -5.890905      4.382638
  H      -3.795533     -7.816492      4.528068
  H      -2.385892     -8.002850      3.443256
  H      -7.064148     -7.067288      3.137594
  H      -5.920288     -7.188423      4.460594
  H      -5.270216     -6.645556      1.521373
  H      -4.906369     -8.149924      2.418225
  H      -2.602599     -4.537186      0.392731
  H      -4.290277     -4.914723      0.704191
  H      -1.840507     -5.988275      2.193649
  H      -2.870954     -6.929971      1.069205
  C       1.428806     -1.691083      2.681659
  N       0.236150     -0.892922      2.943970
  C      -0.694988     -1.530974      3.877596
  C      -1.455030     -2.736874      3.323169
  C      -2.477728     -2.564810      2.160037
  C      -1.723436     -2.410924      0.819657
  C      -2.610523     -2.062321     -0.384374
  C      -3.487117     -0.836946     -0.111979
  C      -4.261614     -1.015107      1.195271
  C      -3.287766     -1.260668      2.343370
  C     -10.139178     -6.555468      5.968585
  N      -8.731668     -6.812451      5.684401
  C      -7.848707     -5.716045      6.090679
  C      -7.935831     -4.458466      5.224403
  C      -7.442303     -4.535569      3.754792
  C      -8.529553     -5.221215      2.891247
  C      -8.183362     -5.298151      1.396468
  C      -7.491488     -4.015517      0.893009
  C      -7.846214     -2.841326      1.802569
  C      -7.299439     -3.077162      3.216192
  C      -2.993300     -0.503717      7.939504
  N      -2.704708     -1.695227      7.146408
  C      -2.064321     -2.764838      7.924992
  C      -1.873915     -4.016535      7.071606
  C      -3.056152     -5.048886      6.905275
  C      -2.689145     -6.286366      7.763257
  C      -2.722145     -5.995672      9.269722
  C      -4.087706     -5.437770      9.740888
  C      -5.054679     -5.328383      8.563423
  C      -4.442409     -4.532876      7.406776
  H       1.928129     -2.058818      3.604097
  H       2.152323     -1.093606      2.110365
  H       1.171182     -2.569837      2.072670
  H       0.516456      0.008903      3.331304
  H      -0.169865     -1.878921      4.798854
  H      -1.416622     -0.762250      4.196818
  H      -0.750696     -3.535930      3.035873
  H      -2.050138     -3.153143      4.160244
  H      -1.117316     -3.308861      0.616584
  H      -1.001501     -1.592980      0.978350
  H      -1.973854     -1.887894     -1.267076
  H      -3.270393     -2.906525     -0.638946
  H      -4.174635     -0.665824     -0.955454
  H      -2.848299      0.060812     -0.030784
  H      -4.883276     -0.128990      1.401433
  H      -4.942681     -1.878648      1.112134
  H      -3.802194     -1.283097      3.310101
  H      -2.579643     -0.415580      2.388403
  H     -10.324925     -6.195521      7.004124
  H     -10.532961     -5.793937      5.279182
  H     -10.721030     -7.474331      5.811605
  H      -8.442174     -7.657844      6.177918
  H      -8.052266     -5.407846      7.141973
  H      -6.813088     -6.084931      6.064372
  H      -7.331629     -3.697949      5.750314
  H      -8.965992     -4.060275      5.234144
  H      -8.779145     -6.210284      3.296182
  H      -9.441031     -4.612614      3.015934
  H      -9.115131     -5.469470      0.833049
  H      -7.541812     -6.169325      1.197621
  H      -7.771287     -3.806098     -0.150865
  H      -6.397856     -4.148958      0.913025
  H      -8.942348     -2.709429      1.821695
  H      -7.430615     -1.901697      1.405193
  H      -6.215658     -2.877195      3.201321
  H      -7.769342     -2.368657      3.917989
  H      -3.758624     -0.748946      8.691493
  H      -3.395960      0.287806      7.292338
  H      -2.109870     -0.103018      8.476597
  H      -2.070032     -1.447511      6.381137
  H      -2.703802     -2.966062      8.800363
  H      -1.087577     -2.430128      8.334422
  H      -1.602658     -3.679726      6.060416
  H      -0.991937     -4.559457      7.446750
  H      -1.677774     -6.635483      7.510744
  H      -3.379063     -7.111064      7.520111
  H      -2.474166     -6.920258      9.813201
  H      -1.917273     -5.283109      9.510632
  H      -4.516184     -6.073876     10.530371
  H      -3.956657     -4.438928     10.189271
  H      -5.995221     -4.846977      8.874776
  H      -5.331666     -6.336980      8.214533
  H      -4.392119     -3.475508      7.701622
  H      -5.124057     -4.595967      6.549102
  N      -4.789083     -2.612126      5.100216
  H      -5.672517     -2.792415      5.585728
  H      -4.983938     -1.805572      4.500897
  H      -4.119242     -2.292633      5.830110
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.479893211648
  N      -3.362983     -3.745186      2.262780
  C      -3.275308     -4.767650      1.217434
  C      -2.851270     -6.099531      1.817673
  N      -3.746667     -6.427941      2.952088
  C      -5.021017     -7.047151      2.492071
  C      -6.112502     -6.668678      3.476993
  N      -6.110800     -5.204115      3.645786
  Mo     -4.241884     -4.515636      3.925225
  N      -3.231115     -5.390153      5.461119
  C      -2.293940     -6.382669      4.918612
  C      -3.052534     -7.277810      3.955612
  H      -1.852267     -7.041955      5.685664
  H      -1.430738     -5.911977      4.402556
  H      -3.820402     -7.823542      4.522567
  H      -2.402774     -8.016267      3.449292
  H      -7.068173     -7.068120      3.106342
  H      -5.932125     -7.197784      4.435429
  H      -5.259638     -6.624286      1.506358
  H      -4.908436     -8.142794      2.386736
  H      -2.551806     -4.524813      0.427695
  H      -4.249167     -4.888509      0.700462
  H      -1.832287     -5.997209      2.218574
  H      -2.857333     -6.921613      1.074984
  C       1.436695     -1.664239      2.688744
  N       0.246538     -0.861709      2.947950
  C      -0.685750     -1.490896      3.885997
  C      -1.443341     -2.703884      3.344288
  C      -2.470047     -2.546875      2.182993
  C      -1.724053     -2.384341      0.839617
  C      -2.622578     -2.055331     -0.361702
  C      -3.523690     -0.847566     -0.089234
  C      -4.285616     -1.034180      1.224184
  C      -3.297602     -1.253948      2.365527
  C     -10.135344     -6.571115      5.973618
  N      -8.729254     -6.823252      5.679095
  C      -7.846653     -5.724351      6.079379
  C      -7.943367     -4.466571      5.214270
  C      -7.450641     -4.539874      3.744227
  C      -8.538098     -5.224831      2.880134
  C      -8.196369     -5.298611      1.384050
  C      -7.494879     -4.020126      0.884532
  C      -7.850214     -2.844998      1.792881
  C      -7.308156     -3.080624      3.208456
  C      -2.924291     -0.501559      7.843125
  N      -2.657004     -1.721496      7.087178
  C      -2.038917     -2.779271      7.899250
  C      -1.862717     -4.058815      7.086517
  C      -3.067640     -5.065636      6.916304
  C      -2.724827     -6.309559      7.774437
  C      -2.743226     -6.011783      9.280077
  C      -4.091478     -5.418010      9.756918
  C      -5.064987     -5.296806      8.586200
  C      -4.444580     -4.525495      7.417056
  H       1.935200     -2.030435      3.612354
  H       2.162354     -1.071162      2.115470
  H       1.176926     -2.544372      2.082554
  H       0.528223      0.041855      3.330255
  H      -0.161756     -1.828383      4.812158
  H      -1.407592     -0.718117      4.195015
  H      -0.737024     -3.502470      3.060692
  H      -2.034924     -3.118489      4.183126
  H      -1.102490     -3.271487      0.636339
  H      -1.015664     -1.553498      0.992585
  H      -1.992665     -1.868909     -1.246831
  H      -3.265447     -2.913495     -0.613676
  H      -4.219738     -0.695261     -0.929369
  H      -2.903612      0.064077     -0.016626
  H      -4.924954     -0.160526      1.429469
  H      -4.947822     -1.913018      1.152244
  H      -3.799124     -1.274298      3.338539
  H      -2.600480     -0.398908      2.395326
  H     -10.314936     -6.212080      7.010686
  H     -10.537251     -5.810603      5.287641
  H     -10.715842     -7.491622      5.820749
  H      -8.432971     -7.668150      6.169473
  H      -8.043547     -5.417704      7.132489
  H      -6.810069     -6.090426      6.044763
  H      -7.346933     -3.699840      5.740977
  H      -8.976920     -4.076956      5.224177
  H      -8.785431     -6.215297      3.283339
  H      -9.450286     -4.618088      3.008762
  H      -9.131527     -5.458350      0.822662
  H      -7.563890     -6.175013      1.178555
  H      -7.767623     -3.809074     -0.160933
  H      -6.402218     -4.160750      0.910621
  H      -8.946541     -2.713266      1.808936
  H      -7.433598     -1.905222      1.396889
  H      -6.224393     -2.879215      3.199081
  H      -7.782137     -2.374038      3.909499
  H      -3.695472     -0.710314      8.600418
  H      -3.311893      0.277479      7.171872
  H      -2.034815     -0.100275      8.369742
  H      -2.015433     -1.510720      6.316338
  H      -2.683199     -2.944110      8.779052
  H      -1.057965     -2.448312      8.301882
  H      -1.553341     -3.758803      6.074206
  H      -1.006199     -4.612149      7.503019
  H      -1.722972     -6.682674      7.518623
  H      -3.434526     -7.119279      7.537660
  H      -2.513886     -6.939209      9.827039
  H      -1.920357     -5.317286      9.512722
  H      -4.527835     -6.036634     10.555968
  H      -3.933057     -4.418293     10.194358
  H      -5.991856     -4.791019      8.900299
  H      -5.368459     -6.301850      8.248608
  H      -4.380436     -3.464582      7.695987
  H      -5.129438     -4.592856      6.562179
  N      -4.794932     -2.619236      5.099216
  H      -5.664342     -2.816746      5.603383
  H      -5.019634     -1.815325      4.506424
  H      -4.117953     -2.287098      5.818188
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.480128673091
  N      -3.337142     -3.745540      2.288459
  C      -3.241102     -4.761166      1.236017
  C      -2.837371     -6.100566      1.832063
  N      -3.746962     -6.431596      2.954071
  C      -5.018739     -7.042224      2.476163
  C      -6.116772     -6.672784      3.456741
  N      -6.116787     -5.209447      3.637058
  Mo     -4.247662     -4.520437      3.930813
  N      -3.246589     -5.402958      5.470677
  C      -2.311483     -6.401949      4.932956
  C      -3.066779     -7.289417      3.960836
  H      -1.879974     -7.065871      5.701699
  H      -1.440889     -5.935397      4.425622
  H      -3.843580     -7.831883      4.518809
  H      -2.417408     -8.030503      3.457905
  H      -7.070158     -7.069198      3.077531
  H      -5.941728     -7.208743      4.412337
  H      -5.247057     -6.604732      1.494384
  H      -4.908029     -8.136877      2.358025
  H      -2.499271     -4.518407      0.463441
  H      -4.205450     -4.867920      0.698057
  H      -1.822318     -6.009612      2.245085
  H      -2.841954     -6.917066      1.083502
  C       1.440950     -1.632334      2.685174
  N       0.251587     -0.827266      2.939057
  C      -0.679242     -1.445666      3.885375
  C      -1.432835     -2.668842      3.361203
  C      -2.463868     -2.530352      2.202416
  C      -1.725688     -2.357559      0.856162
  C      -2.633909     -2.047012     -0.342884
  C      -3.558905     -0.857337     -0.069940
  C      -4.309953     -1.053641      1.248149
  C      -3.310684     -1.250034      2.384278
  C     -10.138783     -6.583720      5.968332
  N      -8.733908     -6.834205      5.668140
  C      -7.849543     -5.736566      6.068188
  C      -7.949537     -4.476935      5.206463
  C      -7.456316     -4.546290      3.736428
  C      -8.543629     -5.229810      2.871039
  C      -8.205535     -5.298868      1.373732
  C      -7.495039     -4.023578      0.879674
  C      -7.851790     -2.848627      1.787853
  C      -7.313959     -3.085653      3.204817
  C      -2.849881     -0.504387      7.765649
  N      -2.613979     -1.749793      7.041821
  C      -2.014233     -2.798048      7.879552
  C      -1.853304     -4.101409      7.102856
  C      -3.079684     -5.081608      6.927303
  C      -2.763624     -6.332312      7.786340
  C      -2.767457     -6.029130      9.291337
  C      -4.095277     -5.394983      9.772917
  C      -5.074700     -5.260031      8.608995
  C      -4.445747     -4.515356      7.426817
  H       1.941188     -1.990600      3.611028
  H       2.165967     -1.044619      2.105560
  H       1.180311     -2.517695      2.086994
  H       0.533471      0.080186      3.311819
  H      -0.154116     -1.768221      4.816641
  H      -1.402533     -0.669410      4.182413
  H      -0.723440     -3.466400      3.082729
  H      -2.018454     -3.080396      4.204333
  H      -1.088188     -3.232963      0.651747
  H      -1.031557     -1.514024      1.004810
  H      -2.009888     -1.847977     -1.229468
  H      -3.259285     -2.918341     -0.593845
  H      -4.261816     -0.722773     -0.907416
  H      -2.957864      0.067562     -0.004054
  H      -4.966161     -0.192597      1.453285
  H      -4.953873     -1.946302      1.184494
  H      -3.802735     -1.270533      3.361970
  H      -2.625978     -0.384531      2.402669
  H     -10.315281     -6.228993      7.007515
  H     -10.543405     -5.820411      5.286986
  H     -10.719963     -7.503527      5.813622
  H      -8.435231     -7.680782      6.154098
  H      -8.042197     -5.432958      7.123015
  H      -6.813111     -6.102995      6.027927
  H      -7.358470     -3.707282      5.735069
  H      -8.984960     -4.091962      5.215783
  H      -8.789593     -6.221690      3.272042
  H      -9.456333     -4.624738      3.003545
  H      -9.143668     -5.446799      0.813965
  H      -7.581767     -6.179868      1.160737
  H      -7.760460     -3.810203     -0.167239
  H      -6.403349     -4.170350      0.912021
  H      -8.948329     -2.717790      1.801087
  H      -7.434872     -1.908033      1.394214
  H      -6.230283     -2.883230      3.200613
  H      -7.791138     -2.381205      3.905880
  H      -3.621373     -0.675031      8.532273
  H      -3.224191      0.264672      7.075459
  H      -1.949009     -0.108056      8.276504
  H      -1.971406     -1.575191      6.263003
  H      -2.659791     -2.931269      8.763853
  H      -1.027806     -2.472343      8.273454
  H      -1.508848     -3.836937      6.091467
  H      -1.022646     -4.663602      7.557789
  H      -1.772428     -6.730773      7.527685
  H      -3.493915     -7.125143      7.554961
  H      -2.560980     -6.960215      9.841280
  H      -1.924830     -5.356625      9.517275
  H      -4.540816     -5.993261     10.582328
  H      -3.906086     -4.395161     10.197648
  H      -5.985833     -4.727824      8.925751
  H      -5.407174     -6.260209      8.284179
  H      -4.365306     -3.451180      7.688673
  H      -5.134113     -4.585614      6.574683
  N      -4.798228     -2.623079      5.095949
  H      -5.652529     -2.835552      5.619733
  H      -5.051433     -1.821766      4.510575
  H      -4.112169     -2.280768      5.802690
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.480445111247
  N      -3.309697     -3.746023      2.311234
  C      -3.208310     -4.757385      1.254556
  C      -2.823607     -6.102955      1.847047
  N      -3.744661     -6.435021      2.958585
  C      -5.014056     -7.036255      2.466204
  C      -6.117677     -6.675228      3.442581
  N      -6.118169     -5.214191      3.634109
  Mo     -4.249031     -4.520936      3.939779
  N      -3.259257     -5.415162      5.481796
  C      -2.326407     -6.421029      4.951107
  C      -3.077098     -7.300213      3.967796
  H      -1.907013     -7.089349      5.722327
  H      -1.447309     -5.959467      4.453551
  H      -3.861800     -7.841627      4.515671
  H      -2.426394     -8.041932      3.467458
  H      -7.069657     -7.067116      3.056413
  H      -5.946870     -7.217635      4.395491
  H      -5.234221     -6.584899      1.488875
  H      -4.905441     -8.129873      2.335470
  H      -2.451026     -4.516268      0.496364
  H      -4.164877     -4.851560      0.700047
  H      -1.811362     -6.024308      2.269086
  H      -2.828853     -6.914300      1.093022
  C       1.444782     -1.596399      2.660260
  N       0.255486     -0.790472      2.910858
  C      -0.669261     -1.397369      3.870631
  C      -1.419473     -2.632742      3.368487
  C      -2.455450     -2.516177      2.213435
  C      -1.726075     -2.339138      0.862580
  C      -2.643991     -2.052375     -0.334639
  C      -3.589503     -0.877760     -0.066431
  C      -4.328934     -1.074869      1.257681
  C      -3.320143     -1.247328      2.389768
  C     -10.143475     -6.603523      5.952785
  N      -8.739430     -6.851495      5.649065
  C      -7.852697     -5.758553      6.057171
  C      -7.952129     -4.492819      5.204911
  C      -7.457576     -4.552706      3.734800
  C      -8.543261     -5.231865      2.864196
  C      -8.208313     -5.287234      1.365342
  C      -7.493152     -4.010117      0.883318
  C      -7.854258     -2.841927      1.798506
  C      -7.316452     -3.087813      3.213817
  C      -2.787734     -0.509976      7.721134
  N      -2.588376     -1.774012      7.019108
  C      -2.000563     -2.816938      7.871437
  C      -1.850543     -4.138100      7.122690
  C      -3.093425     -5.095678      6.939467
  C      -2.804612     -6.353712      7.799613
  C      -2.798979     -6.051260      9.305229
  C      -4.104189     -5.373886      9.788731
  C      -5.087302     -5.223987      8.630425
  C      -4.449743     -4.506301      7.436043
  H       1.952432     -1.940624      3.587442
  H       2.164412     -1.015164      2.067521
  H       1.182197     -2.490550      2.076173
  H       0.538088      0.122186      3.270325
  H      -0.137956     -1.702186      4.804721
  H      -1.393865     -0.618776      4.158032
  H      -0.706980     -3.429991      3.097472
  H      -1.995971     -3.037425      4.220119
  H      -1.073643     -3.203792      0.659666
  H      -1.045766     -1.483166      1.002427
  H      -2.026400     -1.846979     -1.224309
  H      -3.253139     -2.937103     -0.578932
  H      -4.299225     -0.763856     -0.901273
  H      -3.005928      0.059161     -0.013041
  H      -4.998155     -0.223265      1.459899
  H      -4.958451     -1.978205      1.205978
  H      -3.806509     -1.265787      3.370387
  H      -2.647987     -0.371747      2.396740
  H     -10.319840     -6.262469      6.996652
  H     -10.547142     -5.830611      5.281736
  H     -10.725964     -7.520328      5.785663
  H      -8.440436     -7.703037      6.125897
  H      -8.043202     -5.463096      7.114721
  H      -6.816961     -6.126940      6.012402
  H      -7.364377     -3.724311      5.738060
  H      -8.988419     -4.109776      5.214521
  H      -8.787973     -6.226944      3.258350
  H      -9.457158     -4.630207      3.003304
  H      -9.149091     -5.422897      0.806805
  H      -7.590993     -6.169742      1.139422
  H      -7.752750     -3.789630     -0.163622
  H      -6.401811     -4.158826      0.920044
  H      -8.951405     -2.716047      1.811812
  H      -7.441279     -1.896649      1.412204
  H      -6.233089     -2.884288      3.211732
  H      -7.793736     -2.388272      3.919802
  H      -3.555243     -0.645461      8.498791
  H      -3.150248      0.254212      7.019177
  H      -1.872478     -0.124855      8.214920
  H      -1.949779     -1.628209      6.231732
  H      -2.644191     -2.928948      8.759831
  H      -1.008546     -2.496235      8.256058
  H      -1.474466     -3.904343      6.114147
  H      -1.043490     -4.705109      7.612353
  H      -1.823383     -6.775278      7.540223
  H      -3.553055     -7.129600      7.568594
  H      -2.621829     -6.988335      9.855288
  H      -1.935682     -5.405946      9.531486
  H      -4.560553     -5.949515     10.608438
  H      -3.882597     -4.374974     10.199749
  H      -5.981982     -4.665572      8.949319
  H      -5.449117     -6.218236      8.319156
  H      -4.354327     -3.439012      7.679478
  H      -5.140333     -4.579622      6.585323
  N      -4.795331     -2.617881      5.094702
  H      -5.642225     -2.836731      5.627936
  H      -5.059592     -1.811851      4.519851
  H      -4.103465     -2.280914      5.798898
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.480653193764
  N      -3.283908     -3.746940      2.337309
  C      -3.177991     -4.752767      1.275701
  C      -2.809919     -6.104360      1.862880
  N      -3.743047     -6.439601      2.962404
  C      -5.009002     -7.031266      2.454597
  C      -6.119382     -6.679710      3.426281
  N      -6.120502     -5.221972      3.630813
  Mo     -4.252102     -4.525687      3.949288
  N      -3.273819     -5.430969      5.491477
  C      -2.343158     -6.442498      4.967787
  C      -3.088769     -7.312948      3.972815
  H      -1.936399     -7.115919      5.740942
  H      -1.455382     -5.985684      4.480726
  H      -3.880709     -7.854565      4.510021
  H      -2.435731     -8.054274      3.474731
  H      -7.069494     -7.066058      3.031095
  H      -5.954483     -7.230875      4.375498
  H      -5.221469     -6.566629      1.481721
  H      -4.901769     -8.123606      2.310930
  H      -2.407278     -4.512727      0.530586
  H      -4.127521     -4.836529      0.706990
  H      -1.800742     -6.037174      2.294228
  H      -2.814075     -6.909403      1.102049
  C       1.442543     -1.543725      2.654260
  N       0.248472     -0.745078      2.905505
  C      -0.667859     -1.351821      3.872660
  C      -1.410160     -2.598691      3.384842
  C      -2.449410     -2.503218      2.231868
  C      -1.726132     -2.318752      0.878012
  C      -2.651241     -2.052398     -0.318205
  C      -3.616009     -0.892761     -0.053500
  C      -4.346765     -1.093298      1.274665
  C      -3.331745     -1.246206      2.404182
  C     -10.144866     -6.631359      5.939356
  N      -8.740979     -6.875119      5.632845
  C      -7.853760     -5.785954      6.049637
  C      -7.953336     -4.513792      5.207536
  C      -7.459657     -4.562542      3.735937
  C      -8.544318     -5.236053      2.859969
  C      -8.210857     -5.276878      1.360003
  C      -7.492391     -3.996718      0.891110
  C      -7.858964     -2.836214      1.813877
  C      -7.321571     -3.092214      3.227333
  C      -2.691474     -0.514133      7.621675
  N      -2.538777     -1.806138      6.960015
  C      -1.973632     -2.836541      7.842178
  C      -1.844500     -4.182068      7.134578
  C      -3.108952     -5.110537      6.949051
  C      -2.856321     -6.374122      7.815232
  C      -2.846125     -6.071544      9.321191
  C      -4.125332     -5.343764      9.799980
  C      -5.106411     -5.176843      8.642936
  C      -4.453695     -4.490912      7.438388
  H       1.957747     -1.877568      3.581123
  H       2.154393     -0.960910      2.053674
  H       1.183575     -2.443867      2.077781
  H       0.526367      0.171420      3.258735
  H      -0.129402     -1.642929      4.807186
  H      -1.397760     -0.576815      4.155841
  H      -0.692274     -3.393456      3.120617
  H      -1.977741     -2.997653      4.242665
  H      -1.059118     -3.172395      0.675300
  H      -1.059755     -1.451342      1.012939
  H      -2.038549     -1.839766     -1.209645
  H      -3.244746     -2.948792     -0.558206
  H      -4.330667     -0.796922     -0.886484
  H      -3.049211      0.054992     -0.009356
  H      -5.027481     -0.250486      1.475383
  H      -4.963771     -2.005749      1.230575
  H      -3.815237     -1.265664      3.386214
  H      -2.672306     -0.360807      2.404229
  H     -10.321864     -6.303425      6.987376
  H     -10.548138     -5.850068      5.277764
  H     -10.727021     -7.546138      5.760278
  H      -8.440826     -7.731010      6.101048
  H      -8.043500     -5.499066      7.109685
  H      -6.818135     -6.154674      6.001409
  H      -7.365656     -3.748554      5.744944
  H      -8.989761     -4.130894      5.220096
  H      -8.788565     -6.234244      3.246759
  H      -9.458923     -4.636909      3.004970
  H      -9.153279     -5.401576      0.801579
  H      -7.598177     -6.159611      1.121917
  H      -7.746298     -3.768794     -0.155690
  H      -6.401080     -4.145603      0.932465
  H      -8.956703     -2.715303      1.826907
  H      -7.449918     -1.886053      1.435561
  H      -6.238891     -2.885678      3.227702
  H      -7.800404     -2.399244      3.938818
  H      -3.456661     -0.596939      8.409025
  H      -3.033650      0.237992      6.896731
  H      -1.759718     -0.143602      8.095653
  H      -1.902157     -1.705007      6.163486
  H      -2.619651     -2.912960      8.732446
  H      -0.975072     -2.524885      8.218041
  H      -1.436120     -3.990302      6.129267
  H      -1.065368     -4.753442      7.662766
  H      -1.886365     -6.823157      7.560009
  H      -3.624938     -7.129514      7.582215
  H      -2.707863     -7.014666      9.872101
  H      -1.959719     -5.460211      9.552321
  H      -4.598019     -5.892353     10.628938
  H      -3.868196     -4.347492     10.196651
  H      -5.983369     -4.589276      8.959140
  H      -5.498886     -6.163538      8.344895
  H      -4.338926     -3.421402      7.662734
  H      -5.144481     -4.565384      6.587508
  N      -4.796220     -2.618432      5.097034
  H      -5.630187     -2.847435      5.646165
  H      -5.078732     -1.809566      4.534485
  H      -4.093697     -2.284337      5.791541
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.480835394304
  N      -3.267183     -3.745374      2.341671
  C      -3.164379     -4.754626      1.284495
  C      -2.799192     -6.104748      1.874067
  N      -3.734455     -6.437960      2.970966
  C      -4.998932     -7.025574      2.462169
  C      -6.112530     -6.678057      3.432449
  N      -6.114164     -5.223811      3.642806
  Mo     -4.245953     -4.517006      3.957212
  N      -3.272978     -5.428589      5.498113
  C      -2.343275     -6.443660      4.983040
  C      -3.084296     -7.311704      3.981844
  H      -1.945772     -7.117800      5.759658
  H      -1.449724     -5.991216      4.501497
  H      -3.876962     -7.857048      4.514020
  H      -2.426241     -8.049708      3.485132
  H      -7.062732     -7.059998      3.034298
  H      -5.949012     -7.233577      4.379818
  H      -5.212795     -6.557768      1.490958
  H      -4.891756     -8.117524      2.314106
  H      -2.392437     -4.518737      0.539012
  H      -4.114549     -4.840371      0.716871
  H      -1.789648     -6.041152      2.305545
  H      -2.803917     -6.908976      1.111961
  C       1.438438     -1.517559      2.587176
  N       0.243160     -0.719546      2.835713
  C      -0.657763     -1.312230      3.827718
  C      -1.398037     -2.573670      3.368460
  C      -2.442171     -2.499173      2.219825
  C      -1.723520     -2.323879      0.860532
  C      -2.651473     -2.070672     -0.335991
  C      -3.615414     -0.908577     -0.080855
  C      -4.342237     -1.095500      1.250869
  C      -3.327430     -1.242928      2.381531
  C     -10.155923     -6.644223      5.908477
  N      -8.750569     -6.889470      5.611214
  C      -7.861312     -5.810570      6.051369
  C      -7.949824     -4.529153      5.222992
  C      -7.454402     -4.568410      3.750991
  C      -8.536498     -5.239221      2.870549
  C      -8.200470     -5.268654      1.370866
  C      -7.485480     -3.982554      0.912778
  C      -7.861282     -2.829675      1.841444
  C      -7.320733     -3.093180      3.251917
  C      -2.676453     -0.524808      7.676228
  N      -2.539491     -1.812008      7.000566
  C      -1.976906     -2.851976      7.870940
  C      -1.846390     -4.195087      7.157388
  C      -3.115750     -5.111281      6.957592
  C      -2.887242     -6.385784      7.818158
  C      -2.888471     -6.106483      9.328835
  C      -4.148714     -5.344308      9.803142
  C      -5.122030     -5.157062      8.643588
  C      -4.456039     -4.479928      7.442267
  H       1.969582     -1.823420      3.514673
  H       2.136704     -0.946146      1.960302
  H       1.175525     -2.434112      2.039132
  H       0.523626      0.205550      3.164591
  H      -0.103876     -1.581012      4.759879
  H      -1.389473     -0.537834      4.107140
  H      -0.676855     -3.369489      3.115633
  H      -1.955393     -2.959120      4.241720
  H      -1.054472     -3.177230      0.661898
  H      -1.059230     -1.453815      0.985946
  H      -2.040415     -1.866808     -1.230672
  H      -3.244114     -2.970208     -0.565184
  H      -4.332697     -0.822463     -0.912742
  H      -3.049722      0.040381     -0.049780
  H      -5.019002     -0.248375      1.446990
  H      -4.963851     -2.005019      1.214941
  H      -3.816667     -1.259163      3.361097
  H      -2.671185     -0.355071      2.379115
  H     -10.342307     -6.338060      6.961406
  H     -10.546510     -5.846230      5.259395
  H     -10.740709     -7.551620      5.702737
  H      -8.459094     -7.754137      6.068336
  H      -8.058926     -5.535805      7.113116
  H      -6.826976     -6.183584      6.009020
  H      -7.355559     -3.774137      5.765172
  H      -8.983284     -4.138339      5.237988
  H      -8.781507     -6.239266      3.252295
  H      -9.452068     -4.642181      3.017766
  H      -9.142069     -5.390680      0.810465
  H      -7.585785     -6.148214      1.125728
  H      -7.735262     -3.750474     -0.134125
  H      -6.393550     -4.125421      0.958908
  H      -8.959789     -2.716907      1.855237
  H      -7.459315     -1.874040      1.469509
  H      -6.239035     -2.882520      3.250272
  H      -7.798492     -2.404942      3.968750
  H      -3.441523     -0.602913      8.463765
  H      -3.007860      0.238493      6.957982
  H      -1.738829     -0.172342      8.152674
  H      -1.905273     -1.704989      6.204997
  H      -2.624328     -2.936743      8.759069
  H      -0.977201     -2.546386      8.249362
  H      -1.423730     -4.006088      6.157156
  H      -1.077054     -4.770118      7.696285
  H      -1.921042     -6.846124      7.568588
  H      -3.663497     -7.126998      7.565776
  H      -2.791461     -7.063272      9.864715
  H      -1.985139     -5.530970      9.585413
  H      -4.637565     -5.878077     10.632453
  H      -3.867605     -4.353829     10.198484
  H      -5.989934     -4.556129      8.959961
  H      -5.529522     -6.136511      8.344176
  H      -4.331084     -3.411065      7.663793
  H      -5.142170     -4.547396      6.586247
  N      -4.788257     -2.598969      5.098071
  H      -5.620979     -2.824900      5.650250
  H      -5.064840     -1.780152      4.546816
  H      -4.077990     -2.285081      5.792622
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.480979851856
  N      -3.269274     -3.746685      2.340512
  C      -3.169413     -4.754970      1.283101
  C      -2.801648     -6.105474      1.871394
  N      -3.736914     -6.440459      2.967927
  C      -5.001105     -7.027870      2.459976
  C      -6.115174     -6.680206      3.430169
  N      -6.115830     -5.226751      3.640950
  Mo     -4.248001     -4.521157      3.956033
  N      -3.276475     -5.433118      5.494690
  C      -2.346091     -6.446453      4.979609
  C      -3.086445     -7.314628      3.977484
  H      -1.948588     -7.120868      5.755827
  H      -1.452748     -5.993111      4.498226
  H      -3.877454     -7.862708      4.509198
  H      -2.426275     -8.050387      3.480083
  H      -7.065058     -7.060605      3.029806
  H      -5.953533     -7.237831      4.376752
  H      -5.216853     -6.562167      1.488168
  H      -4.893974     -8.119972      2.312774
  H      -2.401400     -4.518864      0.533556
  H      -4.122100     -4.843395      0.720236
  H      -1.792007     -6.041323      2.302614
  H      -2.805033     -6.908645      1.107939
  C       1.435862     -1.502211      2.609966
  N       0.235453     -0.713237      2.864123
  C      -0.663590     -1.321952      3.847413
  C      -1.400051     -2.581438      3.375346
  C      -2.442842     -2.503531      2.224675
  C      -1.720564     -2.324969      0.867239
  C      -2.645988     -2.068179     -0.330529
  C      -3.606971     -0.903953     -0.074977
  C      -4.338045     -1.093099      1.254230
  C      -3.327976     -1.247480      2.388053
  C     -10.144822     -6.655660      5.914966
  N      -8.738495     -6.895759      5.616672
  C      -7.853675     -5.812836      6.055108
  C      -7.946348     -4.532241      5.225775
  C      -7.455715     -4.571143      3.751889
  C      -8.539982     -5.239870      2.872340
  C      -8.204855     -5.267251      1.372301
  C      -7.492745     -3.979339      0.914637
  C      -7.866869     -2.828072      1.845850
  C      -7.323172     -3.094896      3.254477
  C      -2.658877     -0.520838      7.634257
  N      -2.525673     -1.815011      6.970417
  C      -1.971844     -2.850566      7.852062
  C      -1.847103     -4.198532      7.146379
  C      -3.118861     -5.112141      6.953340
  C      -2.895826     -6.384218      7.819109
  C      -2.898314     -6.103810      9.329214
  C      -4.152125     -5.328473      9.799009
  C      -5.125443     -5.146023      8.638624
  C      -4.457945     -4.475771      7.434890
  H       1.966796     -1.813697      3.535608
  H       2.131666     -0.920959      1.989496
  H       1.178275     -2.415002      2.053293
  H       0.510641      0.209444      3.203741
  H      -0.108640     -1.598940      4.776371
  H      -1.399199     -0.554891      4.136269
  H      -0.676642     -3.375040      3.121575
  H      -1.957071     -2.968017      4.246884
  H      -1.052095     -3.178663      0.667755
  H      -1.056300     -1.455683      0.996907
  H      -2.032886     -1.865110     -1.223973
  H      -3.241011     -2.965730     -0.561059
  H      -4.322246     -0.813877     -0.908184
  H      -3.038714      0.043247     -0.040235
  H      -5.011507     -0.243611      1.451755
  H      -4.964215     -1.999721      1.212376
  H      -3.823648     -1.270256      3.364442
  H      -2.672268     -0.359467      2.393925
  H     -10.331424     -6.349712      6.967806
  H     -10.538414     -5.859528      5.265519
  H     -10.725794     -7.565598      5.709859
  H      -8.443355     -7.758554      6.075092
  H      -8.052408     -5.537374      7.116428
  H      -6.817930     -6.181743      6.014035
  H      -7.346643     -3.779107      5.764366
  H      -8.978926     -4.139798      5.245629
  H      -8.785939     -6.239890      3.253204
  H      -9.454513     -4.641483      3.020667
  H      -9.146178     -5.391188      0.811893
  H      -7.587879     -6.144893      1.126634
  H      -7.745052     -3.746276     -0.131421
  H      -6.400430     -4.120146      0.958711
  H      -8.965137     -2.714046      1.861987
  H      -7.464649     -1.872299      1.474482
  H      -6.241775     -2.883785      3.249485
  H      -7.798850     -2.407895      3.973897
  H      -3.428865     -0.587614      8.417865
  H      -2.980944      0.238128      6.907345
  H      -1.721507     -0.171147      8.113206
  H      -1.888106     -1.717023      6.175529
  H      -2.624632     -2.926125      8.737051
  H      -0.972452     -2.547689      8.233253
  H      -1.427807     -4.014687      6.144268
  H      -1.077326     -4.773495      7.685203
  H      -1.930763     -6.848829      7.572825
  H      -3.674598     -7.122393      7.565843
  H      -2.815528     -7.062434      9.864244
  H      -1.988613     -5.540015      9.590352
  H      -4.643955     -5.851778     10.633286
  H      -3.864477     -4.336639     10.186205
  H      -5.993149     -4.543193      8.951761
  H      -5.532501     -6.127067      8.343675
  H      -4.330796     -3.406424      7.652350
  H      -5.143562     -4.545871      6.578885
  N      -4.790773     -2.601240      5.101623
  H      -5.627412     -2.822510      5.649153
  H      -5.056576     -1.777687      4.552481
  H      -4.078452     -2.297854      5.797792
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.481078331276
  N      -3.268957     -3.746804      2.342971
  C      -3.173230     -4.752493      1.283565
  C      -2.804489     -6.104660      1.870162
  N      -3.740683     -6.441307      2.965515
  C      -5.004066     -7.029621      2.456646
  C      -6.119644     -6.682231      3.426203
  N      -6.120298     -5.228876      3.637368
  Mo     -4.252607     -4.525828      3.952746
  N      -3.280729     -5.432444      5.490784
  C      -2.349790     -6.445456      4.975810
  C      -3.090386     -7.315224      3.974896
  H      -1.951932     -7.119853      5.752027
  H      -1.456815     -5.992016      4.494089
  H      -3.879829     -7.864207      4.507911
  H      -2.429076     -8.050518      3.478255
  H      -7.068145     -7.061737      3.021203
  H      -5.961667     -7.242781      4.371601
  H      -5.220800     -6.566267      1.483942
  H      -4.896650     -8.121854      2.310612
  H      -2.407881     -4.517370      0.531073
  H      -4.127725     -4.841666      0.723873
  H      -1.795362     -6.040192      2.302212
  H      -2.806239     -6.906524      1.105338
  C       1.433370     -1.495639      2.619044
  N       0.231199     -0.709525      2.875780
  C      -0.665160     -1.324178      3.857242
  C      -1.399899     -2.583518      3.382359
  C      -2.443309     -2.506164      2.230954
  C      -1.718384     -2.325133      0.875082
  C      -2.642593     -2.065459     -0.323449
  C      -3.601879     -0.900117     -0.066950
  C      -4.336217     -1.092723      1.260332
  C      -3.328843     -1.250600      2.395906
  C     -10.137483     -6.664628      5.919151
  N      -8.729617     -6.899924      5.621779
  C      -7.850941     -5.811287      6.057401
  C      -7.947912     -4.532927      5.224834
  C      -7.459290     -4.572971      3.750078
  C      -8.544020     -5.240945      2.870500
  C      -8.206207     -5.269198      1.370824
  C      -7.493091     -3.981924      0.913118
  C      -7.866403     -2.829150      1.842636
  C      -7.326674     -3.096533      3.252872
  C      -2.652156     -0.523128      7.614236
  N      -2.513844     -1.819873      6.955694
  C      -1.965832     -2.853004      7.843892
  C      -1.845923     -4.203227      7.141217
  C      -3.121225     -5.111514      6.950264
  C      -2.904103     -6.383408      7.816418
  C      -2.902497     -6.103765      9.326325
  C      -4.144010     -5.308755      9.795964
  C      -5.123387     -5.132335      8.639411
  C      -4.458516     -4.470282      7.429845
  H       1.964794     -1.807956      3.543992
  H       2.127486     -0.911634      1.999424
  H       1.176524     -2.407685      2.060941
  H       0.504885      0.212577      3.217513
  H      -0.107962     -1.604764      4.783748
  H      -1.402837     -0.561040      4.151265
  H      -0.674991     -3.375785      3.129165
  H      -1.955823     -2.968688      4.254335
  H      -1.050189     -3.178887      0.674969
  H      -1.055015     -1.455717      1.008298
  H      -2.028236     -1.862693     -1.216040
  H      -3.239848     -2.961106     -0.554973
  H      -4.315918     -0.807054     -0.900846
  H      -3.031994      0.045778     -0.028502
  H      -5.007744     -0.242034      1.459420
  H      -4.964924     -1.997737      1.213405
  H      -3.827533     -1.278794      3.370429
  H      -2.674098     -0.362172      2.406491
  H     -10.324954     -6.354694      6.970497
  H     -10.534191     -5.873368      5.265804
  H     -10.713833     -7.578362      5.718199
  H      -8.431100     -7.759424      6.084308
  H      -8.052881     -5.533265      7.117437
  H      -6.813093     -6.174470      6.019539
  H      -7.343904     -3.780806      5.760151
  H      -8.979866     -4.139786      5.247717
  H      -8.790278     -6.240943      3.250978
  H      -9.457803     -4.641011      3.016992
  H      -9.145795     -5.394639      0.807962
  H      -7.587294     -6.146133      1.128173
  H      -7.743816     -3.749829     -0.133460
  H      -6.400869     -4.123205      0.959615
  H      -8.964184     -2.710789      1.856017
  H      -7.459591     -1.875430      1.470962
  H      -6.245512     -2.883949      3.250999
  H      -7.805692     -2.410870      3.971246
  H      -3.427883     -0.588146      8.392170
  H      -2.968389      0.233340      6.882386
  H      -1.718056     -0.173334      8.099181
  H      -1.872396     -1.722679      6.163529
  H      -2.623790     -2.923122      8.725518
  H      -0.967609     -2.552374      8.229276
  H      -1.427520     -4.021588      6.138655
  H      -1.077744     -4.780844      7.679771
  H      -1.941974     -6.854209      7.570131
  H      -3.688031     -7.115812      7.562921
  H      -2.838675     -7.065630      9.858303
  H      -1.982609     -5.557881      9.590382
  H      -4.635461     -5.816079     10.640347
  H      -3.843975     -4.315158     10.168741
  H      -5.989261     -4.526774      8.952007
  H      -5.531239     -6.115434      8.351796
  H      -4.330188     -3.400185      7.641482
  H      -5.145359     -4.546178      6.575484
  N      -4.796400     -2.606062      5.104381
  H      -5.622065     -2.832077      5.665536
  H      -5.073848     -1.784252      4.559034
  H      -4.069549     -2.300418      5.784533
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.481128779307
  N      -3.267367     -3.745433      2.344578
  C      -3.175085     -4.749958      1.283838
  C      -2.805947     -6.103264      1.868737
  N      -3.741720     -6.440663      2.964694
  C      -5.005051     -7.031204      2.457134
  C      -6.121345     -6.683531      3.426576
  N      -6.123087     -5.229260      3.635415
  Mo     -4.255367     -4.526557      3.951139
  N      -3.282643     -5.430371      5.488797
  C      -2.349405     -6.442028      4.973254
  C      -3.089392     -7.313808      3.973778
  H      -1.949310     -7.115667      5.749030
  H      -1.458125     -5.986721      4.490574
  H      -3.877005     -7.864097      4.508062
  H      -2.426973     -8.048122      3.477212
  H      -7.068609     -7.064024      3.019574
  H      -5.964722     -7.243799      4.372147
  H      -5.223104     -6.570695      1.483464
  H      -4.896775     -8.123623      2.313276
  H      -2.412034     -4.515815      0.528619
  H      -4.131218     -4.838957      0.726988
  H      -1.796797     -6.038781      2.300529
  H      -2.807581     -6.904433      1.103314
  C       1.434519     -1.500272      2.612840
  N       0.234588     -0.711198      2.871913
  C      -0.659709     -1.323875      3.856427
  C      -1.396813     -2.583246      3.385098
  C      -2.441348     -2.506247      2.233974
  C      -1.714435     -2.324583      0.879065
  C      -2.636738     -2.060802     -0.320238
  C      -3.592737     -0.892947     -0.062941
  C      -4.330575     -1.087549      1.262239
  C      -3.326400     -1.250203      2.400040
  C     -10.132458     -6.657093      5.925636
  N      -8.724259     -6.892531      5.628449
  C      -7.847647     -5.800505      6.060049
  C      -7.947794     -4.525682      5.222504
  C      -7.461436     -4.571959      3.747616
  C      -8.548095     -5.241883      2.872003
  C      -8.211376     -5.276399      1.372130
  C      -7.497445     -3.991836      0.908469
  C      -7.867677     -2.834640      1.833598
  C      -7.328233     -3.097585      3.244979
  C      -2.675440     -0.525936      7.612880
  N      -2.523123     -1.821262      6.954304
  C      -1.973774     -2.851727      7.844540
  C      -1.849381     -4.201664      7.141700
  C      -3.122383     -5.112944      6.950378
  C      -2.901689     -6.386635      7.811705
  C      -2.897829     -6.113767      9.323069
  C      -4.130313     -5.307393      9.796196
  C      -5.118459     -5.138762      8.646013
  C      -4.461928     -4.477619      7.430881
  H       1.968125     -1.811339      3.536874
  H       2.127610     -0.919345      1.989289
  H       1.173372     -2.413141      2.058175
  H       0.510954      0.210981      3.211242
  H      -0.099936     -1.605255      4.781191
  H      -1.396084     -0.560326      4.152779
  H      -0.672424     -3.376028      3.132596
  H      -1.951007     -2.966039      4.260034
  H      -1.047852     -3.179437      0.678655
  H      -1.050408     -1.456044      1.014518
  H      -2.020847     -1.859166     -1.211986
  H      -3.237203     -2.953887     -0.553057
  H      -4.305129     -0.795816     -0.897736
  H      -3.019943      0.050944     -0.020767
  H      -4.999647     -0.235141      1.462345
  H      -4.962260     -1.990028      1.210488
  H      -3.828641     -1.283628      3.372330
  H      -2.671718     -0.361920      2.416000
  H     -10.319285     -6.343204      6.975846
  H     -10.529826     -5.868674      5.269348
  H     -10.708113     -7.572073      5.728514
  H      -8.425093     -7.749652      6.094985
  H      -8.050153     -5.518574      7.118965
  H      -6.808731     -6.160768      6.023572
  H      -7.340810     -3.772205      5.752676
  H      -8.979477     -4.132381      5.246876
  H      -8.794674     -6.240492      3.255798
  H      -9.460817     -4.640012      3.016993
  H      -9.151005     -5.404326      0.810003
  H      -7.592241     -6.154167      1.133454
  H      -7.748962     -3.763842     -0.138760
  H      -6.405408     -4.134262      0.955009
  H      -8.965018     -2.712622      1.846576
  H      -7.457662     -1.883884      1.457967
  H      -6.247132     -2.884995      3.242764
  H      -7.807783     -2.409886      3.960963
  H      -3.456607     -0.597656      8.384768
  H      -2.991291      0.228865      6.879262
  H      -1.747450     -0.170656      8.105267
  H      -1.878275     -1.717807      6.165924
  H      -2.634651     -2.923257      8.723772
  H      -0.978150     -2.547726      8.233408
  H      -1.431683     -4.017691      6.139285
  H      -1.079648     -4.777912      7.679370
  H      -1.939574     -6.856041      7.562885
  H      -3.685347     -7.118364      7.555841
  H      -2.847532     -7.080068      9.848623
  H      -1.971361     -5.581740      9.591894
  H      -4.616206     -5.802777     10.650839
  H      -3.822430     -4.311249     10.155300
  H      -5.985019     -4.535870      8.961571
  H      -5.522840     -6.124895      8.364251
  H      -4.339967     -3.406169      7.638211
  H      -5.150022     -4.562080      6.578320
  N      -4.800786     -2.604869      5.106784
  H      -5.627358     -2.828672      5.666663
  H      -5.071836     -1.779219      4.563981
  H      -4.069639     -2.306978      5.786308
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.481165997655
  N      -3.263352     -3.743499      2.350111
  C      -3.174009     -4.747112      1.287876
  C      -2.805507     -6.101443      1.870857
  N      -3.741008     -6.439287      2.967570
  C      -5.003712     -7.032129      2.460226
  C      -6.120998     -6.685466      3.428800
  N      -6.124802     -5.230419      3.635631
  Mo     -4.257735     -4.525745      3.953035
  N      -3.283733     -5.426835      5.490656
  C      -2.348236     -6.438423      4.975518
  C      -3.087133     -7.311803      3.977094
  H      -1.946416     -7.111116      5.751203
  H      -1.458195     -5.981553      4.492438
  H      -3.874099     -7.862335      4.512056
  H      -2.424217     -8.045909      3.481022
  H      -7.066982     -7.067484      3.020104
  H      -5.965408     -7.244524      4.375009
  H      -5.221962     -6.572738      1.486106
  H      -4.894013     -8.124522      2.317448
  H      -2.411776     -4.513719      0.531371
  H      -4.131078     -4.834694      0.732427
  H      -1.796145     -6.037536      2.302218
  H      -2.808015     -6.901957      1.104977
  C       1.439437     -1.501082      2.596485
  N       0.242797     -0.707713      2.857728
  C      -0.649978     -1.315178      3.846301
  C      -1.391481     -2.575202      3.382987
  C      -2.440765     -2.502284      2.235800
  C      -1.718613     -2.319545      0.878440
  C      -2.645365     -2.057846     -0.317943
  C      -3.602906     -0.891828     -0.057552
  C      -4.336919     -1.089074      1.269467
  C      -3.329408     -1.248900      2.404787
  C     -10.132001     -6.666002      5.923014
  N      -8.722657     -6.897930      5.627673
  C      -7.850418     -5.802101      6.057937
  C      -7.952696     -4.528238      5.218931
  C      -7.462936     -4.573484      3.745113
  C      -8.546025     -5.244255      2.865874
  C      -8.205326     -5.277126      1.366718
  C      -7.490448     -3.992080      0.905867
  C      -7.863898     -2.835381      1.830328
  C      -7.330130     -3.098505      3.243969
  C      -2.666124     -0.530105      7.611730
  N      -2.512780     -1.827018      6.956557
  C      -1.969957     -2.856975      7.851225
  C      -1.848283     -4.208954      7.151985
  C      -3.125124     -5.113748      6.954601
  C      -2.913958     -6.391405      7.811592
  C      -2.912614     -6.126789      9.325103
  C      -4.129215     -5.296713      9.797210
  C      -5.121746     -5.126815      8.651128
  C      -4.464027     -4.474268      7.431292
  H       1.975406     -1.810988      3.519534
  H       2.131971     -0.924291      1.968510
  H       1.173137     -2.414792      2.045698
  H       0.522369      0.214592      3.194059
  H      -0.087702     -1.595249      4.770074
  H      -1.383447     -0.548847      4.142647
  H      -0.668715     -3.369287      3.130076
  H      -1.940941     -2.954199      4.262513
  H      -1.051124     -3.173164      0.676173
  H      -1.056642     -1.449086      1.011179
  H      -2.032725     -1.855409     -1.211740
  H      -3.245390     -2.951859     -0.548567
  H      -4.317887     -0.795855     -0.890249
  H      -3.031873      0.053171     -0.016157
  H      -5.007642     -0.238413      1.471647
  H      -4.966354     -1.993004      1.218627
  H      -3.829451     -1.286993      3.377938
  H      -2.678294     -0.358024      2.420151
  H     -10.320416     -6.350078      6.972319
  H     -10.531094     -5.880321      5.264510
  H     -10.704894     -7.583117      5.727691
  H      -8.421178     -7.752597      6.097346
  H      -8.055441     -5.519122      7.116140
  H      -6.810084     -6.158601      6.022987
  H      -7.348162     -3.773189      5.749972
  H      -8.985395     -4.137675      5.241130
  H      -8.791075     -6.244078      3.247481
  H      -9.460133     -4.644116      3.009059
  H      -9.143292     -5.405229      0.801898
  H      -7.584778     -6.154223      1.129119
  H      -7.739003     -3.763681     -0.141961
  H      -6.398499     -4.134273      0.955782
  H      -8.961227     -2.712813      1.839114
  H      -7.451778     -1.884744      1.456710
  H      -6.249585     -2.883067      3.247695
  H      -7.815347     -2.413088      3.958258
  H      -3.451714     -0.599162      8.379546
  H      -2.976712      0.223623      6.874762
  H      -1.740250     -0.175312      8.108329
  H      -1.864246     -1.725881      6.170734
  H      -2.634232     -2.923790      8.728204
  H      -0.974963     -2.555280      8.243266
  H      -1.422688     -4.028783      6.152047
  H      -1.085448     -4.788637      7.695501
  H      -1.954474     -6.866402      7.563766
  H      -3.701471     -7.116961      7.550045
  H      -2.888007     -7.097854      9.843877
  H      -1.976023     -5.618205      9.603265
  H      -4.615544     -5.773645     10.662038
  H      -3.804110     -4.300625     10.140957
  H      -5.983268     -4.517061      8.967187
  H      -5.533214     -6.111898      8.375054
  H      -4.340919     -3.401765      7.632359
  H      -5.151232     -4.563451      6.578333
  N      -4.804420     -2.601595      5.109519
  H      -5.622620     -2.828479      5.680044
  H      -5.083726     -1.776260      4.570147
  H      -4.063882     -2.303097      5.778851
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.481198589498
  N      -3.258752     -3.740185      2.357526
  C      -3.169755     -4.741738      1.292490
  C      -2.803091     -6.097608      1.872395
  N      -3.739491     -6.436908      2.968639
  C      -5.001074     -7.031525      2.459174
  C      -6.120381     -6.687034      3.426294
  N      -6.127224     -5.231381      3.633247
  Mo     -4.260960     -4.524857      3.954860
  N      -3.286097     -5.425474      5.492430
  C      -2.347390     -6.435482      4.976686
  C      -3.084693     -7.309805      3.978270
  H      -1.942623     -7.107055      5.751764
  H      -1.459327     -5.975347      4.493319
  H      -3.871951     -7.860510      4.512726
  H      -2.421616     -8.043529      3.481988
  H      -7.065060     -7.071027      3.016374
  H      -5.965116     -7.244924      4.373062
  H      -5.217641     -6.571296      1.485076
  H      -4.889409     -8.123653      2.316076
  H      -2.406380     -4.507421      0.537230
  H      -4.126385     -4.826288      0.735763
  H      -1.793858     -6.035047      2.304402
  H      -2.806316     -6.896825      1.105383
  C       1.447110     -1.509677      2.588281
  N       0.255651     -0.709461      2.851052
  C      -0.638551     -1.309497      3.842624
  C      -1.385840     -2.568388      3.385512
  C      -2.438228     -2.495961      2.241631
  C      -1.720139     -2.310636      0.882634
  C      -2.650184     -2.048140     -0.310885
  C      -3.608581     -0.883718     -0.045854
  C      -4.339147     -1.084663      1.282518
  C      -3.328619     -1.244348      2.415275
  C     -10.132593     -6.666880      5.924265
  N      -8.723123     -6.898375      5.629392
  C      -7.851787     -5.800544      6.056545
  C      -7.956623     -4.528432      5.215173
  C      -7.465615     -4.575206      3.741768
  C      -8.547759     -5.248650      2.863528
  C      -8.206676     -5.284860      1.364618
  C      -7.491260     -4.000904      0.901460
  C      -7.866018     -2.842142      1.822925
  C      -7.334654     -3.100902      3.238354
  C      -2.663923     -0.531228      7.587157
  N      -2.510074     -1.833374      6.942991
  C      -1.973184     -2.857505      7.847881
  C      -1.850171     -4.215120      7.160396
  C      -3.128712     -5.116673      6.958340
  C      -2.921833     -6.397540      7.810828
  C      -2.919036     -6.139305      9.326215
  C      -4.121712     -5.291208      9.800236
  C      -5.121513     -5.122165      8.660673
  C      -4.467275     -4.476386      7.434723
  H       1.983774     -1.820985      3.510547
  H       2.141392     -0.937982      1.957534
  H       1.174409     -2.422875      2.039719
  H       0.540060      0.212186      3.185189
  H      -0.076482     -1.589047      4.766858
  H      -1.367824     -0.538352      4.136988
  H      -0.666077     -3.364812      3.131051
  H      -1.932300     -2.944975      4.267935
  H      -1.052389     -3.163327      0.677563
  H      -1.058729     -1.439508      1.014236
  H      -2.040160     -1.843421     -1.205971
  H      -3.249845     -2.942455     -0.541666
  H      -4.325552     -0.786839     -0.876747
  H      -3.038614      0.061954     -0.003512
  H      -5.011624     -0.236018      1.487460
  H      -4.966174     -1.990013      1.231606
  H      -3.825576     -1.286541      3.389754
  H      -2.679329     -0.352048      2.430798
  H     -10.320930     -6.347853      6.972718
  H     -10.532732     -5.883518      5.263582
  H     -10.705040     -7.584965      5.732067
  H      -8.420618     -7.751182      6.101839
  H      -8.055929     -5.515788      7.114495
  H      -6.810927     -6.155570      6.020232
  H      -7.356180     -3.769773      5.745863
  H      -8.990886     -4.141691      5.235129
  H      -8.791603     -6.248183      3.246805
  H      -9.462654     -4.649405      3.005406
  H      -9.144639     -5.413871      0.800002
  H      -7.586346     -6.162758      1.129062
  H      -7.739267     -3.774668     -0.146991
  H      -6.399404     -4.143271      0.952222
  H      -8.963434     -2.720150      1.829924
  H      -7.453673     -1.892209      1.447787
  H      -6.254764     -2.882303      3.245399
  H      -7.824257     -2.415811      3.949935
  H      -3.452810     -0.593203      8.352343
  H      -2.970900      0.216894      6.842885
  H      -1.739794     -0.172809      8.084443
  H      -1.858048     -1.740074      6.159085
  H      -2.640788     -2.915788      8.722965
  H      -0.979339     -2.554189      8.241715
  H      -1.414285     -4.043919      6.163183
  H      -1.094725     -4.793809      7.715100
  H      -1.964669     -6.876057      7.560980
  H      -3.712271     -7.119360      7.547477
  H      -2.912479     -7.113322      9.840155
  H      -1.974689     -5.648000      9.608648
  H      -4.603894     -5.752088     10.675997
  H      -3.782049     -4.294465     10.127736
  H      -5.978455     -4.507369      8.979436
  H      -5.538819     -6.106650      8.390834
  H      -4.344782     -3.402562      7.629526
  H      -5.155599     -4.571181      6.583053
  N      -4.810346     -2.601056      5.113108
  H      -5.622655     -2.831572      5.690676
  H      -5.096366     -1.776061      4.576590
  H      -4.065198     -2.301552      5.777116
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.481234469628
  N      -3.254917     -3.735131      2.365407
  C      -3.165357     -4.734356      1.297324
  C      -2.799155     -6.091261      1.874197
  N      -3.736334     -6.432152      2.970225
  C      -4.996067     -7.029702      2.458192
  C      -6.118269     -6.687825      3.422974
  N      -6.129448     -5.231708      3.629614
  Mo     -4.265047     -4.521797      3.957176
  N      -3.288959     -5.421943      5.494946
  C      -2.345496     -6.428574      4.978432
  C      -3.080237     -7.304780      3.980113
  H      -1.935772     -7.097615      5.752851
  H      -1.460803     -5.963218      4.494036
  H      -3.867742     -7.855870      4.513917
  H      -2.416655     -8.037655      3.483398
  H      -7.061538     -7.074837      3.012581
  H      -5.962538     -7.243492      4.370937
  H      -5.210559     -6.568979      1.483823
  H      -4.881301     -8.121496      2.315431
  H      -2.401537     -4.497636      0.543092
  H      -4.121781     -4.816623      0.739927
  H      -1.789931     -6.029444      2.306446
  H      -2.803131     -6.889399      1.106235
  C       1.459760     -1.531057      2.577385
  N       0.277061     -0.719940      2.844263
  C      -0.619998     -1.310126      3.839022
  C      -1.378072     -2.564589      3.387279
  C      -2.435646     -2.488153      2.249192
  C      -1.725991     -2.297383      0.887004
  C      -2.663856     -2.033990     -0.299858
  C      -3.623422     -0.872584     -0.025246
  C      -4.345316     -1.079124      1.307040
  C      -3.327469     -1.239317      2.433193
  C     -10.129114     -6.676442      5.922040
  N      -8.718616     -6.903192      5.629302
  C      -7.851339     -5.800915      6.053165
  C      -7.961943     -4.531056      5.209190
  C      -7.468761     -4.578135      3.736346
  C      -8.548449     -5.255423      2.858032
  C      -8.205546     -5.293732      1.359575
  C      -7.491313     -4.009353      0.895095
  C      -7.869184     -2.849568      1.814023
  C      -7.341330     -3.103978      3.231555
  C      -2.655043     -0.529696      7.557802
  N      -2.508385     -1.839118      6.927401
  C      -1.975318     -2.856057      7.842682
  C      -1.853510     -4.221236      7.170798
  C      -3.134715     -5.117979      6.962735
  C      -2.935376     -6.402547      7.811131
  C      -2.931400     -6.151490      9.328613
  C      -4.115263     -5.278660      9.803088
  C      -5.123623     -5.110867      8.671304
  C      -4.472634     -4.475490      7.437718
  H       1.997002     -1.847592      3.497664
  H       2.157318     -0.965928      1.944270
  H       1.176758     -2.441601      2.029561
  H       0.570295      0.199329      3.177312
  H      -0.058684     -1.591714      4.763247
  H      -1.341765     -0.531592      4.132487
  H      -0.664582     -3.365414      3.128379
  H      -1.921074     -2.938585      4.272785
  H      -1.057714     -3.148126      0.675747
  H      -1.065161     -1.425436      1.016560
  H      -2.060091     -1.825183     -1.198261
  H      -3.262708     -2.929290     -0.529532
  H      -4.345400     -0.774376     -0.851656
  H      -3.055331      0.074301      0.017019
  H      -5.019907     -0.233624      1.518017
  H      -4.968940     -1.987016      1.257939
  H      -3.817623     -1.287376      3.411030
  H      -2.680517     -0.345243      2.448026
  H     -10.319637     -6.353872      6.969113
  H     -10.532264     -5.897460      5.257963
  H     -10.697863     -7.597569      5.733381
  H      -8.412746     -7.752827      6.105324
  H      -8.055168     -5.514826      7.110840
  H      -6.809206     -6.152146      6.015242
  H      -7.369560     -3.766343      5.739978
  H      -8.999194     -4.151865      5.225375
  H      -8.790123     -6.255072      3.242726
  H      -9.465242     -4.658655      2.998041
  H      -9.142867     -5.424892      0.794352
  H      -7.584022     -6.171403      1.126224
  H      -7.739255     -3.784748     -0.153772
  H      -6.399280     -4.150206      0.946143
  H      -8.966829     -2.729701      1.818649
  H      -7.457770     -1.899504      1.438086
  H      -6.262646     -2.880036      3.243612
  H      -7.837520     -2.420359      3.940030
  H      -3.441867     -0.580246      8.325968
  H      -2.961928      0.211340      6.806277
  H      -1.728353     -0.168184      8.048148
  H      -1.857287     -1.758077      6.141475
  H      -2.643027     -2.902762      8.718347
  H      -0.980849     -2.551225      8.234158
  H      -1.405182     -4.062902      6.176953
  H      -1.107667     -4.798696      7.739651
  H      -1.981721     -6.887054      7.559498
  H      -3.730441     -7.118771      7.546100
  H      -2.949419     -7.128181      9.837296
  H      -1.977264     -5.683089      9.616615
  H      -4.592224     -5.717065     10.693068
  H      -3.755802     -4.281514     10.107600
  H      -5.974080     -4.488379      8.992533
  H      -5.549448     -6.094105      8.409714
  H      -4.349716     -3.400095      7.623807
  H      -5.162125     -4.576902      6.587571
  N      -4.819207     -2.598977      5.116540
  H      -5.626256     -2.832185      5.700471
  H      -5.111455     -1.775420      4.581122
  H      -4.070929     -2.297895      5.776333
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.481272998081
  N      -3.253798     -3.727698      2.371914
  C      -3.163199     -4.724553      1.301121
  C      -2.794540     -6.081681      1.875374
  N      -3.731742     -6.424878      2.971244
  C      -4.988845     -7.026742      2.456817
  C      -6.114419     -6.688326      3.419100
  N      -6.131487     -5.232079      3.625017
  Mo     -4.270172     -4.516860      3.958795
  N      -3.292195     -5.415721      5.496929
  C      -2.342717     -6.416783      4.979624
  C      -3.073669     -7.296113      3.981340
  H      -1.926766     -7.082174      5.753613
  H      -1.462291     -5.944976      4.493756
  H      -3.860432     -7.848819      4.514616
  H      -2.408311     -8.027016      3.484138
  H      -7.056027     -7.079421      3.008897
  H      -5.957128     -7.241714      4.368248
  H      -5.202250     -6.566500      1.481925
  H      -4.869818     -8.118153      2.314972
  H      -2.400681     -4.484102      0.546765
  H      -4.120172     -4.806799      0.744758
  H      -1.785225     -6.019234      2.307231
  H      -2.798454     -6.878972      1.106588
  C       1.473688     -1.564931      2.564376
  N       0.302614     -0.740044      2.838704
  C      -0.596927     -1.319762      3.837486
  C      -1.369426     -2.566715      3.389125
  C      -2.432782     -2.480186      2.258115
  C      -1.732784     -2.281873      0.892470
  C      -2.679865     -2.012908     -0.285500
  C      -3.636447     -0.852158      0.002460
  C      -4.347750     -1.064154      1.339560
  C      -3.321177     -1.231520      2.456759
  C     -10.120594     -6.692499      5.922608
  N      -8.708935     -6.911531      5.630518
  C      -7.847240     -5.803311      6.050274
  C      -7.967116     -4.536302      5.203539
  C      -7.472849     -4.583516      3.730706
  C      -8.549836     -5.266137      2.853119
  C      -8.204869     -5.306901      1.355127
  C      -7.494239     -4.021127      0.888500
  C      -7.876300     -2.860423      1.804454
  C      -7.351483     -3.109452      3.224066
  C      -2.644280     -0.524792      7.519338
  N      -2.507296     -1.843048      6.905866
  C      -1.980646     -2.851180      7.834492
  C      -1.859306     -4.225646      7.182471
  C      -3.143023     -5.116984      6.966247
  C      -2.953374     -6.405770      7.810692
  C      -2.948835     -6.162865      9.330202
  C      -4.111563     -5.262733      9.804104
  C      -5.128420     -5.096023      8.680216
  C      -4.480276     -4.471859      7.439140
  H       2.012112     -1.889827      3.481155
  H       2.174892     -1.007087      1.928777
  H       1.177027     -2.470920      2.016189
  H       0.608525      0.175235      3.171303
  H      -0.035754     -1.606036      4.760340
  H      -1.308965     -0.532857      4.132552
  H      -0.664945     -3.373441      3.123742
  H      -1.909847     -2.938302      4.277143
  H      -1.065878     -3.131342      0.671900
  H      -1.069993     -1.411316      1.021610
  H      -2.083562     -1.800186     -1.187975
  H      -3.280727     -2.907164     -0.514171
  H      -4.364662     -0.748850     -0.817855
  H      -3.067160      0.094062      0.045000
  H      -5.020485     -0.219503      1.559677
  H      -4.971796     -1.971932      1.291632
  H      -3.802827     -1.284969      3.438582
  H      -2.673114     -0.338188      2.471881
  H     -10.313098     -6.366639      6.968370
  H     -10.529086     -5.919068      5.255289
  H     -10.683500     -7.618074      5.738251
  H      -8.397639     -7.757525      6.109516
  H      -8.049942     -5.516230      7.107886
  H      -6.803355     -6.149098      6.009798
  H      -7.383835     -3.764138      5.733243
  H      -9.007999     -4.166775      5.216779
  H      -8.788622     -6.265678      3.240222
  H      -9.468991     -4.672475      2.990776
  H      -9.141083     -5.442465      0.789074
  H      -7.580352     -6.183189      1.124810
  H      -7.743122     -3.798986     -0.160721
  H      -6.401780     -4.158544      0.939151
  H      -8.974299     -2.743930      1.806913
  H      -7.467189     -1.909928      1.426992
  H      -6.274444     -2.878434      3.240871
  H      -7.855083     -2.427660      3.929167
  H      -3.429063     -0.560506      8.290352
  H      -2.949385      0.208063      6.758986
  H      -1.714189     -0.161545      8.002021
  H      -1.856599     -1.777175      6.118398
  H      -2.650262     -2.883874      8.709350
  H      -0.985991     -2.544981      8.224881
  H      -1.395023     -4.084090      6.193400
  H      -1.125609     -4.800018      7.770090
  H      -2.003967     -6.897886      7.557661
  H      -3.754246     -7.114595      7.543116
  H      -2.994978     -7.141820      9.832777
  H      -1.984530     -5.720498      9.625340
  H      -4.583050     -5.676394     10.708633
  H      -3.730425     -4.266228     10.083414
  H      -5.971924     -4.465288      9.003673
  H      -5.563128     -6.077685      8.427087
  H      -4.356095     -3.395073      7.616260
  H      -5.170797     -4.579440      6.590487
  N      -4.831606     -2.596543      5.119545
  H      -5.632274     -2.832524      5.711205
  H      -5.132702     -1.776684      4.583491
  H      -4.079852     -2.291118      5.773240
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.481333162082
  N      -3.257122     -3.716090      2.375101
  C      -3.164500     -4.711053      1.302382
  C      -2.788488     -6.066945      1.875058
  N      -3.724015     -6.413175      2.971652
  C      -4.977518     -7.022145      2.455777
  C      -6.106827     -6.687963      3.415533
  N      -6.132170     -5.231619      3.619333
  Mo     -4.275855     -4.507657      3.958928
  N      -3.294329     -5.403102      5.498348
  C      -2.336889     -6.395664      4.980127
  C      -3.062232     -7.280636      3.982380
  H      -1.912415     -7.055403      5.754096
  H      -1.462271     -5.915810      4.491711
  H      -3.846562     -7.836626      4.515815
  H      -2.393281     -8.008105      3.484937
  H      -7.046503     -7.085210      3.007026
  H      -5.945988     -7.238286      4.366103
  H      -5.191384     -6.564320      1.479809
  H      -4.852414     -8.113135      2.316284
  H      -2.406368     -4.464730      0.545690
  H      -4.123322     -4.796950      0.750059
  H      -1.778749     -6.001348      2.305156
  H      -2.791310     -6.864148      1.106116
  C       1.491272     -1.620368      2.544904
  N       0.337732     -0.776381      2.834330
  C      -0.563934     -1.345305      3.837770
  C      -1.358009     -2.578764      3.389270
  C      -2.429412     -2.471755      2.268272
  C      -1.743790     -2.262298      0.897594
  C      -2.705657     -1.984031     -0.265755
  C      -3.654837     -0.822281      0.042473
  C      -4.348846     -1.039400      1.387857
  C      -3.308238     -1.220727      2.489844
  C     -10.105013     -6.715704      5.925047
  N      -8.691769     -6.922706      5.632796
  C      -7.838505     -5.805968      6.047410
  C      -7.972472     -4.543363      5.196792
  C      -7.477316     -4.591342      3.723789
  C      -8.550309     -5.282122      2.847638
  C      -8.202162     -5.326310      1.350321
  C      -7.498493     -4.037848      0.879951
  C      -7.886492     -2.876000      1.791725
  C      -7.365090     -3.117711      3.213829
  C      -2.633266     -0.513893      7.476700
  N      -2.511850     -1.842438      6.882710
  C      -1.990526     -2.839949      7.825564
  C      -1.868573     -4.225370      7.197956
  C      -3.153826     -5.111455      6.969038
  C      -2.975929     -6.405981      7.808227
  C      -2.973360     -6.174395      9.330033
  C      -4.112461     -5.244760      9.802456
  C      -5.137412     -5.077457      8.686429
  C      -4.491256     -4.464591      7.438520
  H       2.031642     -1.961355      3.454734
  H       2.197227     -1.070552      1.907521
  H       1.174249     -2.516999      1.992789
  H       0.663540      0.131135      3.169230
  H      -0.001929     -1.642087      4.756563
  H      -1.261628     -0.548063      4.139544
  H      -0.667722     -3.393897      3.112786
  H      -1.896798     -2.948890      4.279103
  H      -1.079934     -3.110211      0.662159
  H      -1.076830     -1.394958      1.026456
  H      -2.121536     -1.767279     -1.175204
  H      -3.311463     -2.875865     -0.490913
  H      -4.393401     -0.710697     -0.767465
  H      -3.081674      0.121719      0.083178
  H      -5.014577     -0.193118      1.622491
  H      -4.977661     -1.944388      1.343232
  H      -3.776157     -1.278756      3.478216
  H      -2.655155     -0.331031      2.503936
  H     -10.300138     -6.386235      6.969236
  H     -10.521850     -5.950084      5.253890
  H     -10.658736     -7.647880      5.746306
  H      -8.372331     -7.764026      6.114620
  H      -8.039816     -5.517950      7.104979
  H      -6.792099     -6.143611      6.003896
  H      -7.401079     -3.760817      5.723679
  H      -9.018181     -4.187397      5.207003
  H      -8.784960     -6.281279      3.238653
  H      -9.472794     -4.692800      2.981594
  H      -9.136297     -5.469960      0.782813
  H      -7.571835     -6.199574      1.124915
  H      -7.749596     -3.819792     -0.169648
  H      -6.405210     -4.168959      0.929328
  H      -8.984981     -2.764277      1.791544
  H      -7.481076     -1.924894      1.411618
  H      -6.290237     -2.877577      3.235719
  H      -7.877619     -2.437909      3.914542
  H      -3.412107     -0.531210      8.254180
  H      -2.938476      0.209865      6.707668
  H      -1.696482     -0.150785      7.946497
  H      -1.864718     -1.795037      6.091310
  H      -2.661195     -2.857119      8.700114
  H      -0.995375     -2.531536      8.213513
  H      -1.382777     -4.105062      6.216333
  H      -1.150831     -4.793877      7.810647
  H      -2.031195     -6.906690      7.554368
  H      -3.783290     -7.105381      7.535449
  H      -3.052500     -7.155601      9.824032
  H      -1.999081     -5.762123      9.635957
  H      -4.578406     -5.632224     10.721214
  H      -3.707677     -4.250537     10.055613
  H      -5.973277     -4.437855      9.012234
  H      -5.581863     -6.056739      8.441074
  H      -4.365849     -3.386546      7.606618
  H      -5.182068     -4.578134      6.590913
  N      -4.848519     -2.591111      5.119172
  H      -5.644578     -2.827443      5.716955
  H      -5.157548     -1.777814      4.577888
  H      -4.095181     -2.278954      5.767591
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.481438387795
  N      -3.261912     -3.700583      2.378762
  C      -3.166644     -4.693795      1.304493
  C      -2.780532     -6.047845      1.875860
  N      -3.713707     -6.398472      2.972962
  C      -4.962545     -7.016579      2.455851
  C      -6.096169     -6.688098      3.413012
  N      -6.131860     -5.231752      3.613962
  Mo     -4.282254     -4.495617      3.959290
  N      -3.296487     -5.385747      5.500720
  C      -2.329622     -6.368183      4.982369
  C      -3.047231     -7.260461      3.984820
  H      -1.896336     -7.021392      5.756843
  H      -1.461044     -5.879800      4.491699
  H      -3.827775     -7.821601      4.518329
  H      -2.372545     -7.982992      3.487861
  H      -7.033246     -7.092914      3.006293
  H      -5.930954     -7.235428      4.364844
  H      -5.178102     -6.562169      1.478649
  H      -4.829900     -8.106995      2.319005
  H      -2.414526     -4.440586      0.544336
  H      -4.127919     -4.785559      0.757821
  H      -1.770398     -5.977605      2.303909
  H      -2.780843     -6.844878      1.106613
  C       1.507337     -1.685532      2.513554
  N       0.376932     -0.819671      2.828811
  C      -0.523106     -1.379586      3.839065
  C      -1.343298     -2.595678      3.389726
  C      -2.424820     -2.461883      2.281768
  C      -1.757078     -2.237792      0.905046
  C      -2.737717     -1.946794     -0.238966
  C      -3.675400     -0.782648      0.094807
  C      -4.347165     -1.004880      1.450679
  C      -3.289066     -1.206632      2.532433
  C     -10.082049     -6.748579      5.930436
  N      -8.666970     -6.939077      5.636412
  C      -7.825324     -5.811379      6.045419
  C      -7.977778     -4.554142      5.190686
  C      -7.482009     -4.602213      3.717315
  C      -8.549602     -5.302595      2.842193
  C      -8.197101     -5.349365      1.345750
  C      -7.502438     -4.057052      0.872073
  C      -7.898730     -2.894743      1.779349
  C      -7.381537     -3.128840      3.204214
  C      -2.613128     -0.500022      7.409988
  N      -2.514240     -1.843751      6.846829
  C      -2.003938     -2.824701      7.812494
  C      -1.881157     -4.225653      7.221057
  C      -3.168555     -5.103538      6.973072
  C      -3.008492     -6.406136      7.804789
  C      -3.012485     -6.190662      9.329313
  C      -4.122523     -5.226232      9.799014
  C      -5.153615     -5.052929      8.689937
  C      -4.506196     -4.453137      7.436166
  H       2.052593     -2.049703      3.411425
  H       2.216609     -1.143205      1.873425
  H       1.163210     -2.567865      1.954801
  H       0.728600      0.076370      3.168296
  H       0.043143     -1.691295      4.749955
  H      -1.203230     -0.572030      4.153716
  H      -0.670640     -3.420378      3.099052
  H      -1.879799     -2.964558      4.281817
  H      -1.097629     -3.083526      0.649975
  H      -1.084643     -1.374851      1.034031
  H      -2.169397     -1.725924     -1.157368
  H      -3.351010     -2.834804     -0.458635
  H      -4.427302     -0.660262     -0.701211
  H      -3.096170      0.157805      0.131997
  H      -5.000496     -0.154368      1.704204
  H      -4.985356     -1.903868      1.410353
  H      -3.739401     -1.268899      3.528829
  H      -2.627700     -0.323056      2.544638
  H     -10.279852     -6.416355      6.973249
  H     -10.510224     -5.992229      5.255938
  H     -10.623467     -7.689061      5.757725
  H      -8.336514     -7.774896      6.120326
  H      -8.025512     -5.523036      7.103029
  H      -6.775518     -6.137744      5.998643
  H      -7.419762     -3.759487      5.713421
  H      -9.029014     -4.214754      5.198690
  H      -8.779143     -6.301572      3.237024
  H      -9.476117     -4.718644      2.971766
  H      -9.128248     -5.502914      0.775934
  H      -7.558980     -6.218166      1.125739
  H      -7.755425     -3.843726     -0.178083
  H      -6.408125     -4.179612      0.920985
  H      -8.997810     -2.788982      1.775547
  H      -7.497914     -1.942581      1.396799
  H      -6.309375     -2.878053      3.231774
  H      -7.904351     -2.452038      3.900345
  H      -3.386657     -0.488211      8.192697
  H      -2.913368      0.210019      6.626345
  H      -1.667973     -0.139735      7.865047
  H      -1.870280     -1.824449      6.051967
  H      -2.678939     -2.819182      8.683967
  H      -1.009107     -2.513454      8.199592
  H      -1.362923     -4.136700      6.252550
  H      -1.188601     -4.784231      7.870955
  H      -2.069580     -6.918163      7.551782
  H      -3.823881     -7.091951      7.521685
  H      -3.134402     -7.173930      9.810352
  H      -2.027926     -5.817467      9.652285
  H      -4.585242     -5.585764     10.730542
  H      -3.689945     -4.237693     10.027698
  H      -5.979683     -4.401783      9.017757
  H      -5.611122     -6.027870      8.451421
  H      -4.378407     -3.373971      7.594249
  H      -5.195802     -4.572486      6.588480
  N      -4.869267     -2.583011      5.116534
  H      -5.660272     -2.818801      5.721189
  H      -5.187158     -1.778128      4.568130
  H      -4.113647     -2.262903      5.758193
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.481510798748
  N      -3.268280     -3.685632      2.382186
  C      -3.168161     -4.676530      1.306150
  C      -2.771926     -6.028685      1.876303
  N      -3.703623     -6.383798      2.972586
  C      -4.947662     -7.010282      2.453081
  C      -6.085970     -6.687856      3.407920
  N      -6.132280     -5.232016      3.606591
  Mo     -4.290043     -4.484407      3.957917
  N      -3.300450     -5.370220      5.501827
  C      -2.324643     -6.341761      4.983502
  C      -3.034223     -7.240857      3.985483
  H      -1.882930     -6.988103      5.758818
  H      -1.461763     -5.845407      4.490734
  H      -3.811431     -7.806969      4.518463
  H      -2.353740     -7.958426      3.489071
  H      -7.020778     -7.100208      3.004068
  H      -5.915189     -7.232750      4.360645
  H      -5.164829     -6.558772      1.474875
  H      -4.807673     -8.100036      2.318278
  H      -2.421552     -4.415179      0.543783
  H      -4.131209     -4.774765      0.764208
  H      -1.761683     -5.954452      2.302796
  H      -2.769416     -6.825319      1.106406
  C       1.520665     -1.752502      2.494291
  N       0.411993     -0.867075      2.832383
  C      -0.486848     -1.418952      3.848639
  C      -1.331711     -2.616818      3.395935
  C      -2.420782     -2.453300      2.299409
  C      -1.769391     -2.211684      0.918407
  C      -2.768143     -1.907969     -0.206088
  C      -3.695800     -0.743313      0.153485
  C      -4.344504     -0.971503      1.519658
  C      -3.268778     -1.193999      2.579900
  C     -10.057090     -6.779450      5.938445
  N      -8.640965     -6.953404      5.640122
  C      -7.809769     -5.815282      6.042539
  C      -7.982928     -4.564307      5.183531
  C      -7.487520     -4.613599      3.709382
  C      -8.550607     -5.323481      2.836409
  C      -8.194432     -5.372981      1.340519
  C      -7.509140     -4.076983      0.862544
  C      -7.912345     -2.913983      1.765249
  C      -7.398584     -3.140726      3.192385
  C      -2.588759     -0.486330      7.331318
  N      -2.517422     -1.844946      6.800759
  C      -2.014260     -2.807298      7.788329
  C      -1.893521     -4.224463      7.237387
  C      -3.183155     -5.094897      6.974200
  C      -3.038782     -6.403720      7.801322
  C      -3.046467     -6.199957      9.327530
  C      -4.130659     -5.206141      9.794840
  C      -5.167734     -5.028833      8.692464
  C      -4.520380     -4.441181      7.432938
  H       2.068908     -2.138384      3.381206
  H       2.233596     -1.216634      1.852771
  H       1.152821     -2.620878      1.928972
  H       0.788053      0.017461      3.175744
  H       0.082215     -1.744942      4.752287
  H      -1.150271     -0.601973      4.175010
  H      -0.677220     -3.450507      3.090871
  H      -1.868815     -2.985638      4.288493
  H      -1.113152     -3.053667      0.643021
  H      -1.091419     -1.353613      1.049736
  H      -2.215599     -1.681006     -1.132568
  H      -3.387057     -2.792987     -0.421326
  H      -4.460927     -0.610930     -0.628234
  H      -3.111995      0.194470      0.186799
  H      -4.985309     -0.117478      1.792511
  H      -4.991595     -1.865044      1.484448
  H      -3.700039     -1.258352      3.584677
  H      -2.598189     -0.317342      2.589054
  H     -10.256126     -6.444569      6.980161
  H     -10.497761     -6.032723      5.261311
  H     -10.586004     -7.728227      5.772701
  H      -8.299083     -7.784250      6.124511
  H      -8.006408     -5.526719      7.100633
  H      -6.756957     -6.130855      5.990510
  H      -7.439900     -3.756077      5.700802
  H      -9.039934     -4.243289      5.189806
  H      -8.775621     -6.321706      3.236098
  H      -9.480793     -4.744494      2.961825
  H      -9.122755     -5.536438      0.768846
  H      -7.548844     -6.237289      1.125648
  H      -7.765243     -3.868560     -0.187887
  H      -6.413698     -4.190860      0.909342
  H      -9.011968     -2.813936      1.758799
  H      -7.516593     -1.960942      1.379380
  H      -6.329074     -2.879794      3.224601
  H      -7.930534     -2.466181      3.883965
  H      -3.351740     -0.443303      8.122983
  H      -2.887878      0.209295      6.534468
  H      -1.632162     -0.130614      7.765718
  H      -1.880757     -1.855619      6.000181
  H      -2.689328     -2.777063      8.659414
  H      -1.017664     -2.493194      8.169262
  H      -1.344817     -4.171055      6.282973
  H      -1.226343     -4.769175      7.924729
  H      -2.106112     -6.927247      7.548476
  H      -3.862422     -7.076581      7.511390
  H      -3.203316     -7.182838      9.799008
  H      -2.054394     -5.858492      9.662892
  H      -4.588523     -5.540613     10.737855
  H      -3.674065     -4.223143      9.999995
  H      -5.985023     -4.367671      9.022183
  H      -5.636349     -5.999881      8.460715
  H      -4.389560     -3.361162      7.581439
  H      -5.209982     -4.565315      6.586160
  N      -4.892759     -2.578238      5.111476
  H      -5.678080     -2.814399      5.723358
  H      -5.223393     -1.785053      4.553977
  H      -4.136720     -2.245800      5.746191
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.481663289534
  N      -3.273086     -3.688579      2.366259
  C      -3.176089     -4.688616      1.297897
  C      -2.778250     -6.037768      1.874537
  N      -3.705783     -6.392192      2.975851
  C      -4.953055     -7.020282      2.465492
  C      -6.083785     -6.693565      3.425665
  N      -6.124687     -5.234527      3.622964
  Mo     -4.276974     -4.485787      3.955904
  N      -3.288811     -5.362237      5.502925
  C      -2.318005     -6.344394      4.986139
  C      -3.031055     -7.244510      3.991857
  H      -1.884288     -6.998070      5.761071
  H      -1.449897     -5.855229      4.496152
  H      -3.806662     -7.809945      4.528134
  H      -2.350562     -7.964657      3.499579
  H      -7.018962     -7.105042      3.020146
  H      -5.916064     -7.238173      4.377796
  H      -5.173546     -6.571553      1.486897
  H      -4.815905     -8.110564      2.332111
  H      -2.429731     -4.436479      0.531335
  H      -4.139399     -4.789066      0.756754
  H      -1.767848     -5.955226      2.300745
  H      -2.771937     -6.837922      1.108672
  C       1.506889     -1.715576      2.468500
  N       0.399974     -0.840475      2.836974
  C      -0.493813     -1.419897      3.840648
  C      -1.330042     -2.618178      3.375422
  C      -2.421296     -2.460793      2.276837
  C      -1.766370     -2.230166      0.894677
  C      -2.760529     -1.924260     -0.233811
  C      -3.681267     -0.751997      0.119282
  C      -4.338830     -0.974013      1.482589
  C      -3.268305     -1.196970      2.548407
  C     -10.083358     -6.775555      5.929545
  N      -8.668327     -6.965766      5.632632
  C      -7.828205     -5.839137      6.048069
  C      -7.979470     -4.576449      5.200043
  C      -7.480536     -4.612653      3.728371
  C      -8.540546     -5.315198      2.846256
  C      -8.182175     -5.353791      1.351661
  C      -7.495309     -4.054458      0.886158
  C      -7.903818     -2.899394      1.797954
  C      -7.388494     -3.137467      3.222896
  C      -2.596582     -0.475523      7.356205
  N      -2.506133     -1.834590      6.828934
  C      -2.020051     -2.799906      7.821928
  C      -1.886129     -4.210835      7.252735
  C      -3.170017     -5.086161      6.979098
  C      -3.022238     -6.396375      7.799095
  C      -3.048120     -6.200277      9.326120
  C      -4.163480     -5.243422      9.795177
  C      -5.174349     -5.041094      8.671471
  C      -4.508687     -4.431909      7.431332
  H       2.058057     -2.127719      3.341665
  H       2.217146     -1.162989      1.838376
  H       1.131789     -2.565329      1.880272
  H       0.772820      0.035975      3.204123
  H       0.079753     -1.763532      4.735714
  H      -1.161313     -0.614161      4.186306
  H      -0.664888     -3.444745      3.070552
  H      -1.865486     -2.994630      4.266652
  H      -1.115884     -3.077798      0.624852
  H      -1.090360     -1.369541      1.020755
  H      -2.203905     -1.704913     -1.159682
  H      -3.386753     -2.804986     -0.447559
  H      -4.443285     -0.618004     -0.665263
  H      -3.091171      0.181709      0.153434
  H      -4.974019     -0.113548      1.749960
  H      -4.993468     -1.860537      1.442595
  H      -3.704415     -1.259765      3.551412
  H      -2.594875     -0.322572      2.555858
  H     -10.278283     -6.448123      6.974405
  H     -10.511938     -6.015360      5.259534
  H     -10.626666     -7.714380      5.753129
  H      -8.338069     -7.804738      6.111349
  H      -8.032109     -5.556391      7.106680
  H      -6.777353     -6.162863      6.002771
  H      -7.419701     -3.786076      5.728808
  H      -9.030807     -4.237439      5.210237
  H      -8.765117     -6.318302      3.233017
  H      -9.470355     -4.736168      2.975403
  H      -9.109545     -5.513419      0.777423
  H      -7.535133     -6.216444      1.131753
  H      -7.744957     -3.838892     -0.164275
  H      -6.400343     -4.168644      0.941168
  H      -9.003506     -2.799389      1.789908
  H      -7.505941     -1.943067      1.422584
  H      -6.316789     -2.885018      3.252440
  H      -7.914459     -2.467517      3.922837
  H      -3.381690     -0.435465      8.126896
  H      -2.876845      0.217137      6.549801
  H      -1.653848     -0.115196      7.816008
  H      -1.854519     -1.843913      6.040825
  H      -2.714314     -2.779162      8.678191
  H      -1.033749     -2.483556      8.225916
  H      -1.333873     -4.134724      6.301081
  H      -1.216600     -4.762294      7.932222
  H      -2.082492     -6.909228      7.551903
  H      -3.837301     -7.074335      7.495159
  H      -3.182010     -7.190017      9.790947
  H      -2.067492     -5.838312      9.672612
  H      -4.650343     -5.629600     10.703932
  H      -3.736493     -4.263500     10.068693
  H      -6.000322     -4.388445      8.996496
  H      -5.636224     -6.009782      8.414969
  H      -4.378113     -3.354830      7.600864
  H      -5.190173     -4.540951      6.575738
  N      -4.869883     -2.566811      5.097384
  H      -5.667368     -2.795070      5.696725
  H      -5.178506     -1.765123      4.538946
  H      -4.114467     -2.243863      5.738704
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.481789901782
  N      -3.303107     -3.675938      2.343991
  C      -3.202313     -4.679987      1.280941
  C      -2.784296     -6.022046      1.862011
  N      -3.702071     -6.378477      2.968937
  C      -4.947598     -7.016754      2.467659
  C      -6.076231     -6.690218      3.430836
  N      -6.123998     -5.231634      3.621275
  Mo     -4.281877     -4.472720      3.947087
  N      -3.287272     -5.344841      5.495287
  C      -2.309746     -6.313212      4.974644
  C      -3.017776     -7.221689      3.983534
  H      -1.865226     -6.960219      5.748956
  H      -1.449089     -5.816227      4.479138
  H      -3.785226     -7.794183      4.523715
  H      -2.331508     -7.935303      3.489497
  H      -7.012001     -7.108986      3.034799
  H      -5.898555     -7.230414      4.384382
  H      -5.176573     -6.577305      1.486852
  H      -4.804638     -8.107088      2.341123
  H      -2.469066     -4.420747      0.504937
  H      -4.170558     -4.795381      0.752589
  H      -1.772089     -5.928762      2.280923
  H      -2.774973     -6.826087      1.099702
  C       1.512520     -1.795962      2.473209
  N       0.415882     -0.911048      2.851108
  C      -0.481605     -1.490769      3.852658
  C      -1.336137     -2.668051      3.368547
  C      -2.423607     -2.469049      2.273553
  C      -1.769898     -2.234281      0.891920
  C      -2.767492     -1.899831     -0.225223
  C      -3.659277     -0.710464      0.144120
  C      -4.309016     -0.925137      1.512306
  C      -3.235043     -1.187104      2.565409
  C     -10.065506     -6.801710      5.934380
  N      -8.649572     -6.978231      5.633830
  C      -7.817363     -5.844941      6.048062
  C      -7.982914     -4.585478      5.198572
  C      -7.486348     -4.621966      3.725788
  C      -8.542581     -5.333909      2.846092
  C      -8.183018     -5.373270      1.351586
  C      -7.513493     -4.066989      0.880151
  C      -7.926452     -2.914181      1.792235
  C      -7.404840     -3.147740      3.215512
  C      -2.617801     -0.450214      7.386628
  N      -2.537689     -1.803933      6.843329
  C      -2.035724     -2.776208      7.820617
  C      -1.896985     -4.181941      7.241105
  C      -3.172943     -5.067618      6.968041
  C      -3.012386     -6.374252      7.793538
  C      -3.032684     -6.169796      9.318340
  C      -4.164314     -5.230216      9.786944
  C      -5.175787     -5.040044      8.661779
  C      -4.516312     -4.423722      7.422966
  H       2.060364     -2.222162      3.341557
  H       2.228126     -1.244786      1.847955
  H       1.128437     -2.636244      1.877255
  H       0.802996     -0.043363      3.224393
  H       0.088318     -1.852500      4.741968
  H      -1.137530     -0.680560      4.210111
  H      -0.686356     -3.501320      3.051059
  H      -1.883204     -3.048913      4.252253
  H      -1.135507     -3.089900      0.608597
  H      -1.074796     -1.390063      1.024665
  H      -2.215775     -1.685979     -1.155228
  H      -3.413049     -2.766528     -0.437154
  H      -4.425258     -0.553691     -0.632263
  H      -3.047954      0.209456      0.177558
  H      -4.917109     -0.049545      1.792710
  H      -4.988468     -1.793321      1.473040
  H      -3.662260     -1.241095      3.572582
  H      -2.537088     -0.332268      2.574033
  H     -10.261848     -6.475369      6.979184
  H     -10.503657     -6.047185      5.264280
  H     -10.598537     -7.746758      5.760275
  H      -8.311219     -7.815761      6.109175
  H      -8.020015     -5.564077      7.107174
  H      -6.764543     -6.161205      6.001275
  H      -7.430476     -3.787777      5.723237
  H      -9.037415     -4.256889      5.209954
  H      -8.762482     -6.336321      3.237082
  H      -9.475815     -4.759822      2.972728
  H      -9.107319     -5.548376      0.776910
  H      -7.524101     -6.227612      1.136260
  H      -7.772700     -3.855427     -0.168789
  H      -6.416979     -4.168515      0.926881
  H      -9.026795     -2.821240      1.788011
  H      -7.537237     -1.955607      1.413241
  H      -6.334159     -2.890856      3.238760
  H      -7.929798     -2.476952      3.915640
  H      -3.386824     -0.417526      8.173230
  H      -2.913003      0.251756      6.594041
  H      -1.665446     -0.097070      7.832067
  H      -1.898844     -1.805513      6.044666
  H      -2.721156     -2.768240      8.684458
  H      -1.046324     -2.459284      8.217016
  H      -1.351828     -4.098144      6.286488
  H      -1.218410     -4.728988      7.915330
  H      -2.070146     -6.881881      7.544768
  H      -3.824938     -7.057618      7.495970
  H      -3.143221     -7.158574      9.790951
  H      -2.057779     -5.784114      9.656151
  H      -4.648407     -5.626384     10.692656
  H      -3.751767     -4.245062     10.063297
  H      -6.009318     -4.396821      8.986234
  H      -5.625962     -6.013487      8.404643
  H      -4.390361     -3.346680      7.595442
  H      -5.199960     -4.532460      6.569650
  N      -4.886670     -2.561478      5.087073
  H      -5.697147     -2.780179      5.672443
  H      -5.184540     -1.768567      4.511460
  H      -4.144515     -2.231905      5.738980
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.481880759161
  N      -3.299623     -3.673104      2.349987
  C      -3.198579     -4.674552      1.284751
  C      -2.783054     -6.018843      1.863119
  N      -3.702644     -6.379003      2.967299
  C      -4.946886     -7.016942      2.463706
  C      -6.076994     -6.693415      3.425765
  N      -6.125180     -5.235256      3.620138
  Mo     -4.283286     -4.475486      3.946996
  N      -3.292566     -5.347294      5.495382
  C      -2.312681     -6.314163      4.975466
  C      -3.017786     -7.222191      3.981728
  H      -1.869814     -6.963218      5.749170
  H      -1.451261     -5.815064      4.483358
  H      -3.784254     -7.797695      4.520012
  H      -2.328633     -7.933588      3.488423
  H      -7.011108     -7.110733      3.024389
  H      -5.903053     -7.237541      4.377721
  H      -5.175280     -6.575557      1.483650
  H      -4.803362     -8.106923      2.334326
  H      -2.463009     -4.415680      0.510509
  H      -4.165546     -4.787392      0.753571
  H      -1.771987     -5.926075      2.284948
  H      -2.770857     -6.820415      1.098291
  C       1.515545     -1.802363      2.470661
  N       0.421348     -0.915048      2.850666
  C      -0.473519     -1.492894      3.855137
  C      -1.330804     -2.669998      3.374914
  C      -2.419493     -2.468907      2.282109
  C      -1.766865     -2.231317      0.900279
  C      -2.766618     -1.892894     -0.213995
  C      -3.656302     -0.703440      0.159773
  C      -4.303954     -0.921038      1.528593
  C      -3.228014     -1.186179      2.578690
  C     -10.063164     -6.812085      5.928754
  N      -8.646414     -6.986745      5.630077
  C      -7.816777     -5.853336      6.047977
  C      -7.980586     -4.591907      5.200892
  C      -7.487441     -4.625791      3.727021
  C      -8.544394     -5.336620      2.847169
  C      -8.188635     -5.370054      1.351452
  C      -7.522150     -4.061215      0.882633
  C      -7.935110     -2.912174      1.799297
  C      -7.407865     -3.149994      3.219794
  C      -2.626415     -0.457767      7.349406
  N      -2.537320     -1.816050      6.819460
  C      -2.036226     -2.777930      7.806901
  C      -1.898141     -4.187319      7.237588
  C      -3.176971     -5.069189      6.968533
  C      -3.019548     -6.372978      7.798377
  C      -3.033513     -6.157899      9.321584
  C      -4.161265     -5.211466      9.788480
  C      -5.176137     -5.028348      8.665508
  C      -4.519874     -4.421688      7.420292
  H       2.065460     -2.227193      3.338249
  H       2.229629     -1.253568      1.841678
  H       1.127897     -2.643534      1.878182
  H       0.810642     -0.047582      3.222128
  H       0.099321     -1.855886      4.742244
  H      -1.127274     -0.681841      4.214601
  H      -0.681213     -3.503583      3.057787
  H      -1.875801     -3.050469      4.259762
  H      -1.133970     -3.086678      0.613026
  H      -1.072728     -1.386487      1.034276
  H      -2.216553     -1.677684     -1.144647
  H      -3.413957     -2.758212     -0.426478
  H      -4.423848     -0.544652     -0.614616
  H      -3.044062      0.215757      0.194320
  H      -4.909500     -0.044833      1.812396
  H      -4.985014     -1.787974      1.487848
  H      -3.652684     -1.241957      3.586752
  H      -2.528574     -0.332687      2.586458
  H     -10.261064     -6.488628      6.974095
  H     -10.500422     -6.055989      5.259899
  H     -10.595240     -7.756988      5.751129
  H      -8.308093     -7.824901      6.104383
  H      -8.023133     -5.574217      7.106780
  H      -6.763277     -6.167643      6.004079
  H      -7.421762     -3.798609      5.726096
  H      -9.033498     -4.258824      5.216516
  H      -8.761845     -6.340862      3.234592
  H      -9.477979     -4.764050      2.977864
  H      -9.114233     -5.544303      0.778642
  H      -7.528988     -6.222578      1.131209
  H      -7.782896     -3.847308     -0.165403
  H      -6.425360     -4.160550      0.928541
  H      -9.035506     -2.820232      1.798532
  H      -7.547641     -1.952048      1.422482
  H      -6.337014     -2.893959      3.237937
  H      -7.929334     -2.481228      3.924366
  H      -3.403060     -0.420194      8.128344
  H      -2.916201      0.235567      6.547382
  H      -1.679130     -0.098168      7.800350
  H      -1.894774     -1.822020      6.023309
  H      -2.723984     -2.764636      8.668831
  H      -1.047817     -2.457398      8.202749
  H      -1.351791     -4.109539      6.283435
  H      -1.221772     -4.731542      7.915965
  H      -2.079406     -6.884703      7.550288
  H      -3.834800     -7.055063      7.505802
  H      -3.142873     -7.143129      9.801965
  H      -2.056188     -5.772248      9.651655
  H      -4.644864     -5.600668     10.697500
  H      -3.746342     -4.225790     10.058058
  H      -6.008765     -4.382780      8.987623
  H      -5.626693     -6.004191      8.418073
  H      -4.395648     -3.343051      7.582592
  H      -5.205652     -4.539722      6.569863
  N      -4.889601     -2.562040      5.085057
  H      -5.698551     -2.782348      5.671410
  H      -5.186966     -1.766924      4.512372
  H      -4.143488     -2.235693      5.734236
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.481958116100
  N      -3.303783     -3.666020      2.347629
  C      -3.200330     -4.668632      1.283279
  C      -2.780061     -6.011683      1.861407
  N      -3.698088     -6.376240      2.965191
  C      -4.940277     -7.018328      2.462668
  C      -6.071552     -6.698786      3.424685
  N      -6.123704     -5.240965      3.621492
  Mo     -4.283820     -4.473997      3.943113
  N      -3.294641     -5.341014      5.493404
  C      -2.309547     -6.303569      4.975212
  C      -3.009008     -7.215141      3.980469
  H      -1.865993     -6.951864      5.749725
  H      -1.449208     -5.800164      4.485629
  H      -3.772353     -7.795386      4.518145
  H      -2.314908     -7.922793      3.488621
  H      -7.003753     -7.117658      3.020273
  H      -5.898451     -7.244653      4.375780
  H      -5.170291     -6.577582      1.482631
  H      -4.793380     -8.107811      2.332502
  H      -2.466626     -4.409137      0.507502
  H      -4.167338     -4.784251      0.752953
  H      -1.769740     -5.914022      2.284101
  H      -2.763086     -6.812788      1.096116
  C       1.527392     -1.832895      2.466912
  N       0.440472     -0.939191      2.853342
  C      -0.455436     -1.515015      3.857997
  C      -1.323449     -2.684073      3.375602
  C      -2.415495     -2.468735      2.287936
  C      -1.769135     -2.222826      0.904497
  C      -2.776673     -1.875107     -0.200216
  C      -3.659907     -0.685041      0.186700
  C      -4.297972     -0.907431      1.559425
  C      -3.213978     -1.182660      2.598650
  C     -10.069763     -6.818257      5.919570
  N      -8.653105     -6.996955      5.622503
  C      -7.820687     -5.868078      6.046878
  C      -7.978463     -4.603029      5.203976
  C      -7.488029     -4.635028      3.729625
  C      -8.544116     -5.348437      2.851193
  C      -8.192196     -5.377677      1.354506
  C      -7.534487     -4.064361      0.885309
  C      -7.949596     -2.919357      1.806014
  C      -7.413114     -3.158429      3.222752
  C      -2.634469     -0.454229      7.324693
  N      -2.537660     -1.814814      6.802397
  C      -2.036767     -2.770517      7.795420
  C      -1.898711     -4.182136      7.231846
  C      -3.179506     -5.062106      6.966324
  C      -3.024832     -6.364783      7.798315
  C      -3.035027     -6.141061      9.320206
  C      -4.166255     -5.197307      9.786649
  C      -5.179503     -5.015564      8.662075
  C      -4.522650     -4.412841      7.414936
  H       2.077102     -2.263657      3.331630
  H       2.242997     -1.287191      1.836977
  H       1.131896     -2.669830      1.873648
  H       0.837002     -0.076193      3.227715
  H       0.117747     -1.887129      4.741146
  H      -1.101157     -0.700338      4.223466
  H      -0.679129     -3.520029      3.053569
  H      -1.867649     -3.066330      4.260631
  H      -1.139939     -3.076900      0.606442
  H      -1.074208     -1.379073      1.040104
  H      -2.233401     -1.656484     -1.134077
  H      -3.428346     -2.737512     -0.412226
  H      -4.433020     -0.520251     -0.580873
  H      -3.044560      0.232023      0.221472
  H      -4.896496     -0.029488      1.852708
  H      -4.983222     -1.771164      1.519242
  H      -3.628720     -1.239688      3.610811
  H      -2.509216     -0.333779      2.602355
  H     -10.267907     -6.499523      6.966306
  H     -10.502513     -6.056715      5.253950
  H     -10.605411     -7.759967      5.735847
  H      -8.318990     -7.838857      6.093004
  H      -8.029538     -5.591589      7.105960
  H      -6.767786     -6.184835      6.005354
  H      -7.411897     -3.816047      5.730663
  H      -9.029067     -4.262817      5.223787
  H      -8.757024     -6.354360      3.236660
  H      -9.479409     -4.779347      2.985238
  H      -9.118582     -5.556287      0.784326
  H      -7.528360     -6.226237      1.131135
  H      -7.799655     -3.850441     -0.161564
  H      -6.436915     -4.157257      0.928039
  H      -9.050343     -2.831716      1.810564
  H      -7.567392     -1.956803      1.429805
  H      -6.342093     -2.902718      3.232190
  H      -7.929268     -2.490457      3.931896
  H      -3.418527     -0.414765      8.096163
  H      -2.918660      0.234241      6.516487
  H      -1.692088     -0.090403      7.782460
  H      -1.892838     -1.822847      6.008266
  H      -2.725656     -2.755122      8.656294
  H      -1.049006     -2.447648      8.190904
  H      -1.352733     -4.107138      6.277308
  H      -1.222120     -4.724090      7.911411
  H      -2.085650     -6.878901      7.550918
  H      -3.841282     -7.046503      7.508510
  H      -3.133560     -7.123558      9.808458
  H      -2.058804     -5.746173      9.641693
  H      -4.652643     -5.589520     10.692938
  H      -3.754296     -4.211715     10.059960
  H      -6.012714     -4.369513      8.981793
  H      -5.629250     -5.992433      8.418401
  H      -4.399819     -3.333361      7.572012
  H      -5.208626     -4.535468      6.565197
  N      -4.897019     -2.557374      5.072604
  H      -5.707141     -2.776851      5.657452
  H      -5.192088     -1.763752      4.496925
  H      -4.149901     -2.230716      5.720682
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.482044434283
  N      -3.315939     -3.653434      2.338079
  C      -3.208856     -4.659104      1.276363
  C      -2.777849     -5.998866      1.854903
  N      -3.690784     -6.369239      2.960708
  C      -4.930216     -7.019567      2.462849
  C      -6.061746     -6.705639      3.426422
  N      -6.121485     -5.248405      3.624299
  Mo     -4.285488     -4.468843      3.934696
  N      -3.295921     -5.327400      5.487269
  C      -2.302367     -6.281793      4.970647
  C      -2.993666     -7.200513      3.976757
  H      -1.854441     -6.926165      5.746507
  H      -1.446096     -5.770717      4.482029
  H      -3.751530     -7.787273      4.515191
  H      -2.293109     -7.902538      3.486044
  H      -6.991705     -7.129034      3.021158
  H      -5.886245     -7.251346      4.377252
  H      -5.164587     -6.581596      1.482542
  H      -4.777203     -8.108313      2.333408
  H      -2.480932     -4.397044      0.495862
  H      -4.177332     -4.780775      0.750607
  H      -1.767761     -5.892437      2.276286
  H      -2.755112     -6.800496      1.090220
  C       1.552303     -1.903747      2.457799
  N       0.479539     -0.996847      2.853100
  C      -0.421393     -1.565893      3.857411
  C      -1.311577     -2.716354      3.369171
  C      -2.408628     -2.470723      2.292047
  C      -1.774499     -2.213368      0.905128
  C      -2.795134     -1.844017     -0.180718
  C      -3.660061     -0.648630      0.230862
  C      -4.280933     -0.876636      1.610820
  C      -3.183501     -1.176150      2.629331
  C     -10.071938     -6.837652      5.913712
  N      -8.655249     -7.016623      5.617117
  C      -7.822627     -5.889823      6.046516
  C      -7.977645     -4.621407      5.207397
  C      -7.489541     -4.649548      3.732698
  C      -8.542437     -5.367532      2.854629
  C      -8.195266     -5.389303      1.356797
  C      -7.554907     -4.067376      0.887435
  C      -7.973890     -2.930397      1.816323
  C      -7.422312     -3.171755      3.226781
  C      -2.668737     -0.441828      7.312811
  N      -2.553164     -1.800638      6.790195
  C      -2.047723     -2.752284      7.784495
  C      -1.903268     -4.163237      7.220560
  C      -3.182897     -5.045860      6.959264
  C      -3.027960     -6.345834      7.795299
  C      -3.033494     -6.108900      9.315096
  C      -4.176131     -5.177209      9.780556
  C      -5.185802     -4.998665      8.652074
  C      -4.527752     -4.397702      7.404279
  H       2.099814     -2.345460      3.318370
  H       2.272452     -1.365337      1.826763
  H       1.142795     -2.732830      1.863087
  H       0.889851     -0.142347      3.232274
  H       0.148875     -1.955438      4.734765
  H      -1.050540     -0.742424      4.231787
  H      -0.680634     -3.558312      3.036093
  H      -1.856140     -3.099994      4.254251
  H      -1.157292     -3.068766      0.587422
  H      -1.071285     -1.377006      1.042195
  H      -2.264218     -1.621707     -1.120805
  H      -3.458650     -2.698005     -0.390959
  H      -4.442258     -0.468092     -0.523843
  H      -3.034122      0.261198      0.265883
  H      -4.863186      0.006283      1.921524
  H      -4.976848     -1.731829      1.572369
  H      -3.579156     -1.234085      3.649130
  H      -2.465732     -0.338551      2.625868
  H     -10.270442     -6.523829      6.961845
  H     -10.502845     -6.072082      5.251518
  H     -10.608763     -7.777621      5.724681
  H      -8.322652     -7.861382      6.083408
  H      -8.034044     -5.615817      7.105808
  H      -6.769717     -6.206702      6.007297
  H      -7.405746     -3.839545      5.736190
  H      -9.026701     -4.276562      5.231459
  H      -8.747503     -6.376193      3.236620
  H      -9.481351     -4.805443      2.993287
  H      -9.121901     -5.577535      0.790111
  H      -7.522524     -6.229769      1.129162
  H      -7.829742     -3.852614     -0.156703
  H      -6.456041     -4.148436      0.921918
  H      -9.075215     -2.851326      1.829979
  H      -7.601857     -1.963059      1.441883
  H      -6.351388     -2.915838      3.222839
  H      -7.929916     -2.505005      3.943146
  H      -3.463146     -0.410744      8.074115
  H      -2.949260      0.244990      6.501916
  H      -1.735718     -0.069740      7.782939
  H      -1.904395     -1.801800      5.999522
  H      -2.737639     -2.741689      8.644512
  H      -1.062192     -2.424041      8.180988
  H      -1.361958     -4.084477      6.263757
  H      -1.220942     -4.702581      7.896115
  H      -2.088590     -6.860566      7.549181
  H      -3.843867     -7.030074      7.510381
  H      -3.107909     -7.087035      9.815983
  H      -2.062080     -5.691611      9.621924
  H      -4.664955     -5.578128     10.681665
  H      -3.773278     -4.190055     10.060990
  H      -6.021667     -4.354259      8.968126
  H      -5.632201     -5.977281      8.410805
  H      -4.407822     -3.317284      7.557266
  H      -5.212750     -4.524864      6.554334
  N      -4.910325     -2.548769      5.050842
  H      -5.726299     -2.764330      5.628882
  H      -5.197137     -1.758285      4.467141
  H      -4.166201     -2.222464      5.702205
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.482130777372
  N      -3.323807     -3.642921      2.329602
  C      -3.211448     -4.650877      1.269872
  C      -2.772592     -5.988448      1.848224
  N      -3.682541     -6.363901      2.955002
  C      -4.918956     -7.021368      2.459726
  C      -6.051446     -6.714422      3.424430
  N      -6.119714     -5.258449      3.624512
  Mo     -4.288088     -4.465928      3.924040
  N      -3.298011     -5.315404      5.478533
  C      -2.296821     -6.263808      4.965500
  C      -2.980220     -7.189252      3.972562
  H      -1.845261     -6.902446      5.744293
  H      -1.444142     -5.746663      4.477191
  H      -3.734805     -7.780325      4.510920
  H      -2.274748     -7.887113      3.483122
  H      -6.979072     -7.142475      3.018362
  H      -5.872931     -7.259822      4.374953
  H      -5.156513     -6.584599      1.479636
  H      -4.759749     -8.109240      2.330052
  H      -2.487971     -4.385281      0.486073
  H      -4.180728     -4.776881      0.747181
  H      -1.762963     -5.876134      2.269328
  H      -2.745451     -6.790130      1.083712
  C       1.584609     -1.979875      2.448039
  N       0.525754     -1.060485      2.851382
  C      -0.381118     -1.621516      3.855170
  C      -1.295468     -2.750696      3.361409
  C      -2.399337     -2.472667      2.299005
  C      -1.782584     -2.196554      0.908403
  C      -2.821088     -1.806258     -0.152821
  C      -3.670841     -0.610947      0.290256
  C      -4.268590     -0.850960      1.678712
  C      -3.153476     -1.174649      2.670552
  C     -10.074595     -6.851650      5.911139
  N      -8.658671     -7.033341      5.613366
  C      -7.823299     -5.909179      6.044219
  C      -7.975901     -4.638615      5.207331
  C      -7.490399     -4.665743      3.732143
  C      -8.541125     -5.389404      2.856797
  C      -8.200349     -5.407381      1.357675
  C      -7.578895     -4.077699      0.884285
  C      -7.998858     -2.947038      1.820549
  C      -7.429501     -3.188098      3.223835
  C      -2.701135     -0.424894      7.311254
  N      -2.569457     -1.778987      6.780690
  C      -2.056014     -2.731081      7.770891
  C      -1.907984     -4.140063      7.202328
  C      -3.186705     -5.026687      6.948649
  C      -3.031363     -6.322611      7.790937
  C      -3.034347     -6.072957      9.308736
  C      -4.187884     -5.152758      9.771242
  C      -5.193425     -4.976922      8.638304
  C      -4.532728     -4.378868      7.390208
  H       2.130348     -2.431621      3.304627
  H       2.308867     -1.448995      1.815281
  H       1.162111     -2.801842      1.852497
  H       0.949037     -0.214517      3.235383
  H       0.184911     -2.028935      4.726901
  H      -0.992266     -0.788382      4.237896
  H      -0.681030     -3.598993      3.013937
  H      -1.837789     -3.133964      4.248194
  H      -1.176050     -3.049867      0.566115
  H      -1.072066     -1.366811      1.046940
  H      -2.306985     -1.574519     -1.099964
  H      -3.493057     -2.654207     -0.361611
  H      -4.464720     -0.415037     -0.448209
  H      -3.037735      0.293908      0.326040
  H      -4.836792      0.033044      2.011521
  H      -4.971437     -1.700570      1.642715
  H      -3.525263     -1.239800      3.698923
  H      -2.426246     -0.345488      2.660157
  H     -10.271893     -6.540978      6.960473
  H     -10.503495     -6.082316      5.251966
  H     -10.614324     -7.789295      5.718864
  H      -8.327725     -7.880378      6.076598
  H      -8.033934     -5.635767      7.103886
  H      -6.771042     -6.228104      6.004618
  H      -7.399715     -3.860604      5.737181
  H      -9.023597     -4.289633      5.234823
  H      -8.738473     -6.399803      3.238041
  H      -9.483508     -4.834194      2.999871
  H      -9.127792     -5.607116      0.796235
  H      -7.518898     -6.240049      1.126998
  H      -7.866918     -3.863766     -0.156426
  H      -6.478859     -4.147118      0.906114
  H      -9.100560     -2.876706      1.845766
  H      -7.637977     -1.975587      1.445614
  H      -6.358682     -2.932789      3.204344
  H      -7.925962     -2.519964      3.946693
  H      -3.501915     -0.405986      8.066337
  H      -2.981716      0.264761      6.502746
  H      -1.775565     -0.046589      7.791074
  H      -1.919220     -1.768898      5.991227
  H      -2.742978     -2.726280      8.633171
  H      -1.070926     -2.399029      8.165159
  H      -1.376447     -4.055188      6.240709
  H      -1.216305     -4.678856      7.868654
  H      -2.091737     -6.838435      7.547398
  H      -3.846321     -7.009883      7.510973
  H      -3.086674     -7.046129      9.821583
  H      -2.068368     -5.633995      9.602070
  H      -4.678017     -5.559889     10.668708
  H      -3.792637     -4.163707     10.055855
  H      -6.030778     -4.332414      8.950156
  H      -5.638618     -5.956185      8.398523
  H      -4.414633     -3.297644      7.539114
  H      -5.215487     -4.509827      6.538874
  N      -4.925456     -2.541205      5.024072
  H      -5.749377     -2.751244      5.592822
  H      -5.200404     -1.753195      4.431627
  H      -4.186102     -2.217971      5.681926
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.482227027528
  N      -3.318165     -3.639234      2.330152
  C      -3.200470     -4.646467      1.269981
  C      -2.763086     -5.985301      1.846687
  N      -3.675495     -6.363151      2.951316
  C      -4.909736     -7.022014      2.453154
  C      -6.044271     -6.722695      3.417918
  N      -6.119032     -5.268675      3.623208
  Mo     -4.289918     -4.468046      3.915653
  N      -3.300135     -5.310653      5.470877
  C      -2.296457     -6.261064      4.964764
  C      -2.975517     -7.188390      3.971256
  H      -1.847205     -6.895366      5.748293
  H      -1.442694     -5.744562      4.477989
  H      -3.732454     -7.778470      4.507403
  H      -2.269392     -7.886576      3.483540
  H      -6.969889     -7.152953      3.009497
  H      -5.864323     -7.269566      4.367424
  H      -5.146978     -6.581424      1.474722
  H      -4.747157     -8.109009      2.319706
  H      -2.475674     -4.377715      0.487921
  H      -4.168468     -4.770672      0.744801
  H      -1.754371     -5.874657      2.270288
  H      -2.734970     -6.785555      1.080833
  C       1.623849     -2.043044      2.429940
  N       0.574860     -1.114240      2.836174
  C      -0.334513     -1.664199      3.844206
  C      -1.270787     -2.776298      3.353380
  C      -2.385256     -2.474069      2.310206
  C      -1.793497     -2.174899      0.914489
  C      -2.856884     -1.774783     -0.117470
  C      -3.701407     -0.588316      0.359392
  C      -4.267118     -0.843901      1.758922
  C      -3.127638     -1.180213      2.718504
  C     -10.077952     -6.860184      5.908597
  N      -8.662896     -7.044915      5.609978
  C      -7.824512     -5.922510      6.039442
  C      -7.975499     -4.650872      5.203363
  C      -7.489544     -4.677732      3.728308
  C      -8.538755     -5.403682      2.853558
  C      -8.202336     -5.418038      1.353551
  C      -7.595088     -4.082276      0.878138
  C      -8.014321     -2.957595      1.821838
  C      -7.430257     -3.200137      3.218504
  C      -2.740687     -0.410918      7.307235
  N      -2.591311     -1.759687      6.768173
  C      -2.064883     -2.710703      7.753865
  C      -1.911864     -4.118222      7.182534
  C      -3.188919     -5.010213      6.938511
  C      -3.032503     -6.300492      7.789091
  C      -3.036557     -6.040486      9.305327
  C      -4.198827     -5.129210      9.762517
  C      -5.199734     -4.955198      8.624855
  C      -4.534961     -4.361211      7.376953
  H       2.171421     -2.496333      3.284739
  H       2.348580     -1.520337      1.790902
  H       1.192482     -2.864205      1.839537
  H       1.006777     -0.272097      3.218707
  H       0.229591     -2.082230      4.711865
  H      -0.929574     -0.821535      4.231191
  H      -0.673337     -3.630368      2.991113
  H      -1.806260     -3.155083      4.245975
  H      -1.192394     -3.021171      0.546297
  H      -1.080958     -1.346617      1.050537
  H      -2.365662     -1.528415     -1.073043
  H      -3.528903     -2.623882     -0.321873
  H      -4.511493     -0.386083     -0.359435
  H      -3.070250      0.318105      0.391727
  H      -4.828073      0.035676      2.114882
  H      -4.968529     -1.695196      1.730538
  H      -3.469179     -1.257059      3.756691
  H      -2.399200     -0.352299      2.697315
  H     -10.274337     -6.550599      6.958484
  H     -10.505077     -6.088479      5.251011
  H     -10.620540     -7.795910      5.715030
  H      -8.332981     -7.892703      6.072532
  H      -8.032664     -5.648419      7.099433
  H      -6.773061     -6.243836      5.997763
  H      -7.398785     -3.874541      5.735043
  H      -9.022705     -4.300197      5.231047
  H      -8.731210     -6.415453      3.233580
  H      -9.483655     -4.853745      3.000154
  H      -9.130441     -5.625728      0.796068
  H      -7.514906     -6.244955      1.119864
  H      -7.894785     -3.867326     -0.159063
  H      -6.494272     -4.143444      0.887663
  H      -9.116128     -2.894554      1.857251
  H      -7.662646     -1.982470      1.447703
  H      -6.359382     -2.946780      3.186807
  H      -7.915833     -2.529839      3.946810
  H      -3.542732     -0.406773      8.061240
  H      -3.028931      0.280451      6.502813
  H      -1.821143     -0.022544      7.790609
  H      -1.941857     -1.735933      5.978165
  H      -2.746410     -2.710376      8.620392
  H      -1.079920     -2.372003      8.142546
  H      -1.391183     -4.028466      6.215562
  H      -1.210390     -4.655695      7.839864
  H      -2.092254     -6.817409      7.549785
  H      -3.845977     -6.991185      7.513235
  H      -3.074417     -7.009417      9.826980
  H      -2.075341     -5.585461      9.590381
  H      -4.689754     -5.539468     10.657960
  H      -3.808963     -4.138231     10.048679
  H      -6.036833     -4.308251      8.932274
  H      -5.646556     -5.933768      8.385349
  H      -4.417012     -3.279465      7.522381
  H      -5.214094     -4.494787      6.522887
  N      -4.936005     -2.538796      4.999899
  H      -5.765597     -2.745220      5.561833
  H      -5.201819     -1.751789      4.402071
  H      -4.200744     -2.219871      5.664078
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.482322122765
  N      -3.303249     -3.644345      2.342025
  C      -3.183871     -4.647399      1.278502
  C      -2.757209     -5.990709      1.852121
  N      -3.676037     -6.366827      2.952696
  C      -4.910434     -7.020641      2.448167
  C      -6.046742     -6.725769      3.412537
  N      -6.122956     -5.273159      3.622379
  Mo     -4.292468     -4.473932      3.916561
  N      -3.302239     -5.317515      5.469854
  C      -2.302937     -6.276340      4.969130
  C      -2.984221     -7.198668      3.973427
  H      -1.860601     -6.911094      5.755496
  H      -1.443935     -5.766621      4.484376
  H      -3.747451     -7.783451      4.506370
  H      -2.282270     -7.901042      3.485969
  H      -6.971765     -7.155251      3.002229
  H      -5.867052     -7.274838      4.360833
  H      -5.144859     -6.573305      1.472198
  H      -4.749073     -8.107223      2.309214
  H      -2.452169     -4.377464      0.503027
  H      -4.149004     -4.764217      0.746244
  H      -1.749133     -5.889471      2.279247
  H      -2.732997     -6.788537      1.083805
  C       1.643318     -2.048188      2.410648
  N       0.593642     -1.120538      2.816497
  C      -0.310038     -1.666253      3.832106
  C      -1.252373     -2.776442      3.350854
  C      -2.375435     -2.472809      2.320085
  C      -1.800852     -2.162145      0.920219
  C      -2.880038     -1.767071     -0.096359
  C      -3.729105     -0.589755      0.395694
  C      -4.274226     -0.852268      1.802231
  C      -3.120018     -1.185821      2.744909
  C     -10.084036     -6.856348      5.906103
  N      -8.669258     -7.042513      5.607986
  C      -7.829877     -5.919411      6.034088
  C      -7.981744     -4.649431      5.195807
  C      -7.490878     -4.679029      3.722249
  C      -8.539222     -5.404445      2.845819
  C      -8.199626     -5.422191      1.346691
  C      -7.590846     -4.087561      0.870187
  C      -8.009940     -2.961706      1.812546
  C      -7.426952     -3.202662      3.209729
  C      -2.749917     -0.406350      7.303043
  N      -2.599759     -1.754012      6.761350
  C      -2.065125     -2.704154      7.744690
  C      -1.912114     -4.111829      7.173996
  C      -3.188069     -5.007305      6.936210
  C      -3.028131     -6.292886      7.792904
  C      -3.036373     -6.031397      9.308959
  C      -4.201324     -5.122540      9.761466
  C      -5.200011     -4.950777      8.621539
  C      -4.533318     -4.357350      7.374799
  H       2.197826     -2.494273      3.264925
  H       2.362632     -1.527486      1.763854
  H       1.212310     -2.875075      1.827834
  H       1.024351     -0.274932      3.192413
  H       0.258502     -2.082068      4.697721
  H      -0.901517     -0.821470      4.219932
  H      -0.662542     -3.632860      2.982179
  H      -1.780745     -3.147871      4.250056
  H      -1.198121     -3.002460      0.540894
  H      -1.090625     -1.331016      1.051129
  H      -2.403428     -1.511804     -1.056974
  H      -3.545698     -2.622134     -0.295541
  H      -4.549829     -0.392237     -0.312212
  H      -3.105274      0.322018      0.421911
  H      -4.836528      0.022472      2.167894
  H      -4.969586     -1.708512      1.780834
  H      -3.444177     -1.270803      3.788342
  H      -2.396990     -0.353160      2.717104
  H     -10.280774     -6.544622      6.955340
  H     -10.510732     -6.085543      5.247183
  H     -10.627474     -7.791955      5.714303
  H      -8.339223     -7.888786      6.073271
  H      -8.035624     -5.643379      7.093993
  H      -6.778690     -6.241559      5.990155
  H      -7.409759     -3.870180      5.728219
  H      -9.030032     -4.301702      5.218660
  H      -8.733839     -6.415310      3.227450
  H      -9.484064     -4.853862      2.989670
  H      -9.126816     -5.630523      0.787935
  H      -7.512484     -6.250037      1.115872
  H      -7.890683     -3.872871     -0.167076
  H      -6.490126     -4.150102      0.878487
  H      -9.111757     -2.899733      1.847514
  H      -7.658714     -1.986691      1.437919
  H      -6.355724     -2.951177      3.179074
  H      -7.910842     -2.529066      3.936201
  H      -3.543227     -0.406553      8.066192
  H      -3.050503      0.284310      6.502486
  H      -1.827278     -0.012802      7.776157
  H      -1.955478     -1.726406      5.966926
  H      -2.741670     -2.701985      8.615153
  H      -1.078876     -2.362338      8.127092
  H      -1.396364     -4.022203      6.204481
  H      -1.206940     -4.648914      7.828093
  H      -2.086649     -6.808982      7.557091
  H      -3.839859     -6.986315      7.518169
  H      -3.076723     -7.000514      9.829969
  H      -2.076230     -5.575870      9.597871
  H      -4.691736     -5.532034     10.657497
  H      -3.813759     -4.129918     10.046175
  H      -6.036895     -4.302586      8.926986
  H      -5.647748     -5.928706      8.380339
  H      -4.414346     -3.275953      7.521277
  H      -5.209981     -4.489835      6.518456
  N      -4.938772     -2.544881      4.997531
  H      -5.768072     -2.752686      5.559459
  H      -5.204884     -1.756338      4.401786
  H      -4.204848     -2.227738      5.664195
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.482399829969
  N      -3.293969     -3.650159      2.352175
  C      -3.177211     -4.650245      1.286305
  C      -2.757804     -5.996251      1.858427
  N      -3.679455     -6.368574      2.957952
  C      -4.915807     -7.018348      2.451691
  C      -6.051589     -6.722817      3.417404
  N      -6.126717     -5.270051      3.626322
  Mo     -4.293070     -4.476396      3.923383
  N      -3.299472     -5.324362      5.473216
  C      -2.305400     -6.288906      4.973813
  C      -2.991647     -7.205745      3.977049
  H      -1.868153     -6.926661      5.759895
  H      -1.442288     -5.784959      4.489746
  H      -3.757864     -7.787093      4.509324
  H      -2.293776     -7.911003      3.487924
  H      -6.977412     -7.152115      3.009034
  H      -5.870784     -7.271929      4.365471
  H      -5.150163     -6.568424      1.476928
  H      -4.757022     -8.105131      2.310762
  H      -2.441649     -4.381220      0.514382
  H      -4.141268     -4.762993      0.750933
  H      -1.749146     -5.902312      2.285720
  H      -2.738766     -6.793299      1.089221
  C       1.638942     -2.027314      2.385465
  N       0.587791     -1.104779      2.798625
  C      -0.304402     -1.655255      3.821906
  C      -1.244353     -2.769994      3.348304
  C      -2.372305     -2.472616      2.322102
  C      -1.803572     -2.162914      0.919496
  C      -2.887585     -1.776713     -0.094759
  C      -3.739306     -0.600950      0.396284
  C      -4.277688     -0.859319      1.806018
  C      -3.120887     -1.188321      2.746503
  C     -10.089468     -6.848498      5.899640
  N      -8.673633     -7.032775      5.605060
  C      -7.836954     -5.907460      6.031592
  C      -7.990672     -4.639614      5.191071
  C      -7.492657     -4.672175      3.719820
  C      -8.539735     -5.396352      2.840017
  C      -8.192110     -5.420111      1.342824
  C      -7.574547     -4.089680      0.865998
  C      -7.993998     -2.958859      1.802369
  C      -7.422409     -3.197248      3.204720
  C      -2.748935     -0.405522      7.306562
  N      -2.600281     -1.754012      6.766256
  C      -2.069585     -2.704101      7.751790
  C      -1.913047     -4.110345      7.180156
  C      -3.184348     -5.011341      6.940160
  C      -3.014649     -6.293946      7.798893
  C      -3.030051     -6.035859      9.315092
  C      -4.202097     -5.134811      9.763934
  C      -5.198388     -4.970139      8.621273
  C      -4.532346     -4.366989      7.379506
  H       2.202474     -2.470470      3.235329
  H       2.350666     -1.503495      1.732811
  H       1.207518     -2.856566      1.806163
  H       1.016729     -0.256025      3.169454
  H       0.273202     -2.067410      4.683085
  H      -0.898657     -0.814860      4.215258
  H      -0.656155     -3.626773      2.978315
  H      -1.769252     -3.136235      4.251752
  H      -1.197550     -3.001551      0.541415
  H      -1.095636     -1.328927      1.045485
  H      -2.416123     -1.522473     -1.058128
  H      -3.549409     -2.635969     -0.287205
  H      -4.564178     -0.409834     -0.308519
  H      -3.118984      0.313433      0.414900
  H      -4.839820      0.016141      2.170284
  H      -4.972673     -1.715740      1.789344
  H      -3.442949     -1.274924      3.790583
  H      -2.400982     -0.352893      2.717873
  H     -10.289360     -6.534872      6.947690
  H     -10.516315     -6.080085      5.238081
  H     -10.630703     -7.785575      5.708755
  H      -8.343277     -7.877255      6.073417
  H      -8.043978     -5.631309      7.091096
  H      -6.785146     -6.227684      5.988273
  H      -7.424910     -3.856056      5.723898
  H      -9.040597     -4.296932      5.207393
  H      -8.739949     -6.405382      3.224078
  H      -9.483099     -4.841784      2.977342
  H      -9.116460     -5.627012      0.778913
  H      -7.506674     -6.251053      1.118850
  H      -7.868188     -3.876042     -0.173293
  H      -6.474314     -4.157828      0.879774
  H      -9.095744     -2.892905      1.829710
  H      -7.636855     -1.986374      1.426864
  H      -6.350711     -2.947053      3.183041
  H      -7.911199     -2.520823      3.925355
  H      -3.536854     -0.405683      8.075139
  H      -3.055511      0.283500      6.506925
  H      -1.823603     -0.010405      7.772993
  H      -1.954966     -1.727206      5.972643
  H      -2.750657     -2.700850      8.618847
  H      -1.085273     -2.361844      8.138649
  H      -1.394678     -4.018855      6.212270
  H      -1.208629     -4.646493      7.836020
  H      -2.068688     -6.802677      7.565701
  H      -3.821210     -6.992961      7.522430
  H      -3.073940     -7.008154      9.830139
  H      -2.072540     -5.581269      9.614422
  H      -4.692409     -5.549188     10.657902
  H      -3.824481     -4.139246     10.052008
  H      -6.041376     -4.329376      8.925690
  H      -5.637194     -5.950865      8.374670
  H      -4.416279     -3.286599      7.534633
  H      -5.206967     -4.495007      6.520863
  N      -4.934993     -2.550898      5.010927
  H      -5.764189     -2.759174      5.572856
  H      -5.201832     -1.760571      4.417685
  H      -4.202712     -2.231600      5.678691
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.482425911821
  N      -3.290929     -3.650240      2.357589
  C      -3.171611     -4.647834      1.289918
  C      -2.754917     -5.995645      1.860159
  N      -3.678645     -6.368099      2.957701
  C      -4.914984     -7.018041      2.450342
  C      -6.050933     -6.726293      3.418433
  N      -6.131187     -5.274005      3.628341
  Mo     -4.296769     -4.479427      3.921374
  N      -3.299344     -5.325416      5.469546
  C      -2.306300     -6.291965      4.974651
  C      -2.991997     -7.206909      3.976193
  H      -1.874213     -6.930920      5.762387
  H      -1.439690     -5.790741      4.493291
  H      -3.758692     -7.788682      4.507200
  H      -2.294005     -7.911852      3.486772
  H      -6.975892     -7.158860      3.011546
  H      -5.866930     -7.276441      4.365371
  H      -5.151530     -6.565990      1.477081
  H      -4.755161     -8.104411      2.306519
  H      -2.433736     -4.377136      0.520801
  H      -4.134012     -4.759966      0.751558
  H      -1.746544     -5.905319      2.288877
  H      -2.736732     -6.791467      1.089636
  C       1.655883     -2.064319      2.355414
  N       0.613604     -1.140051      2.786909
  C      -0.268743     -1.695772      3.815812
  C      -1.223947     -2.797441      3.343050
  C      -2.362313     -2.477656      2.334643
  C      -1.814357     -2.148381      0.928344
  C      -2.918593     -1.754059     -0.060282
  C      -3.759891     -0.582620      0.458413
  C      -4.269486     -0.850317      1.877214
  C      -3.096224     -1.196085      2.790254
  C     -10.102564     -6.848215      5.887326
  N      -8.685927     -7.033270      5.596346
  C      -7.849959     -5.907875      6.024866
  C      -8.001770     -4.641054      5.182743
  C      -7.497483     -4.677167      3.713663
  C      -8.540782     -5.404340      2.831174
  C      -8.186702     -5.431472      1.335608
  C      -7.572690     -4.099922      0.856384
  C      -7.993955     -2.967980      1.790612
  C      -7.424827     -3.203858      3.194172
  C      -2.776408     -0.389995      7.296603
  N      -2.619974     -1.737431      6.755529
  C      -2.077211     -2.683628      7.738115
  C      -1.916347     -4.086988      7.162736
  C      -3.180901     -5.000224      6.934151
  C      -2.992131     -6.271700      7.804930
  C      -3.009331     -5.997590      9.317543
  C      -4.204563     -5.122808      9.759766
  C      -5.196473     -4.978253      8.610800
  C      -4.533851     -4.364549      7.373003
  H       2.227117     -2.516248      3.195391
  H       2.362665     -1.539178      1.698408
  H       1.214447     -2.887608      1.774921
  H       1.050563     -0.296120      3.159326
  H       0.316545     -2.121237      4.664868
  H      -0.852536     -0.856290      4.226624
  H      -0.651131     -3.657986      2.958618
  H      -1.744884     -3.160639      4.250448
  H      -1.212482     -2.980171      0.529144
  H      -1.105296     -1.315270      1.053347
  H      -2.468418     -1.490423     -1.031223
  H      -3.582337     -2.613442     -0.244678
  H      -4.599913     -0.386311     -0.226789
  H      -3.138875      0.331447      0.469397
  H      -4.817150      0.026336      2.260289
  H      -4.971296     -1.701420      1.866152
  H      -3.395547     -1.292943      3.840390
  H      -2.372026     -0.364673      2.756760
  H     -10.305128     -6.533386      6.934449
  H     -10.527807     -6.080613      5.223809
  H     -10.643480     -7.785448      5.696185
  H      -8.357462     -7.877695      6.066169
  H      -8.059096     -5.631842      7.083871
  H      -6.798094     -6.228029      5.983675
  H      -7.437865     -3.856398      5.716281
  H      -9.051827     -4.299031      5.194229
  H      -8.742037     -6.412511      3.217101
  H      -9.484870     -4.849762      2.963129
  H      -9.106969     -5.645787      0.767858
  H      -7.495808     -6.259573      1.118386
  H      -7.867571     -3.888224     -0.182956
  H      -6.472175     -4.165471      0.869000
  H      -9.095769     -2.902462      1.815861
  H      -7.636840     -1.995825      1.414103
  H      -6.352670     -2.955869      3.172208
  H      -7.912015     -2.523683      3.912461
  H      -3.554311     -0.398392      8.075183
  H      -3.100307      0.295321      6.500698
  H      -1.849385      0.014526      7.751432
  H      -1.980361     -1.705041      5.957027
  H      -2.754440     -2.684284      8.608329
  H      -1.092951     -2.335605      8.119833
  H      -1.408393     -3.988386      6.190200
  H      -1.201165     -4.618844      7.810238
  H      -2.039167     -6.769075      7.575776
  H      -3.789918     -6.984185      7.537269
  H      -3.028152     -6.965947      9.841717
  H      -2.062830     -5.516959      9.610741
  H      -4.693499     -5.551628     10.647835
  H      -3.853464     -4.119940     10.055371
  H      -6.052381     -4.351949      8.909501
  H      -5.616123     -5.966752      8.362310
  H      -4.424695     -3.284405      7.534705
  H      -5.207237     -4.491920      6.513317
  N      -4.943121     -2.556135      5.004137
  H      -5.778975     -2.760056      5.557699
  H      -5.202187     -1.768119      4.404217
  H      -4.218181     -2.230783      5.677418
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.482485742019
  N      -3.279615     -3.655200      2.367923
  C      -3.161894     -4.652417      1.299752
  C      -2.751843     -6.001854      1.870054
  N      -3.679037     -6.371537      2.965467
  C      -4.916203     -7.017272      2.455702
  C      -6.052567     -6.724230      3.422961
  N      -6.130850     -5.271885      3.632892
  Mo     -4.293542     -4.481037      3.929608
  N      -3.297462     -5.330519      5.477350
  C      -2.308768     -6.303018      4.985842
  C      -2.996149     -7.213318      3.983967
  H      -1.885795     -6.947530      5.774012
  H      -1.435914     -5.807196      4.509888
  H      -3.764813     -7.794461      4.512928
  H      -2.298748     -7.919386      3.495162
  H      -6.977783     -7.155114      3.014706
  H      -5.871052     -7.275494      4.369689
  H      -5.151066     -6.562486      1.483189
  H      -4.759100     -8.103739      2.309529
  H      -2.419483     -4.385392      0.533597
  H      -4.122462     -4.762097      0.757298
  H      -1.743896     -5.915695      2.300771
  H      -2.734956     -6.797121      1.098922
  C       1.643448     -2.025397      2.316643
  N       0.601200     -1.107314      2.761600
  C      -0.264805     -1.671103      3.799805
  C      -1.215033     -2.782644      3.338269
  C      -2.360492     -2.476099      2.333255
  C      -1.818067     -2.150924      0.923152
  C      -2.926929     -1.771389     -0.066241
  C      -3.773546     -0.601121      0.446009
  C      -4.277648     -0.861885      1.868001
  C      -3.102667     -1.197073      2.782379
  C     -10.115799     -6.833656      5.877718
  N      -8.698355     -7.023005      5.592516
  C      -7.861363     -5.899480      6.023745
  C      -8.004818     -4.632856      5.179806
  C      -7.495809     -4.672117      3.712303
  C      -8.537540     -5.397452      2.826194
  C      -8.176920     -5.427599      1.332273
  C      -7.553325     -4.099808      0.854878
  C      -7.975827     -2.964017      1.784173
  C      -7.417439     -3.199162      3.192219
  C      -2.761634     -0.395784      7.312288
  N      -2.610555     -1.744376      6.772122
  C      -2.073421     -2.693391      7.754277
  C      -1.914553     -4.095449      7.175203
  C      -3.179702     -5.007060      6.943654
  C      -2.989491     -6.279721      7.812661
  C      -3.014012     -6.008751      9.325713
  C      -4.214793     -5.139848      9.765964
  C      -5.200931     -4.994605      8.612174
  C      -4.533666     -4.372170      7.381404
  H       2.226185     -2.475541      3.149581
  H       2.340037     -1.495728      1.652379
  H       1.198913     -2.849853      1.740214
  H       1.037567     -0.260950      3.129389
  H       0.334272     -2.091610      4.641932
  H      -0.852318     -0.838205      4.218531
  H      -0.639283     -3.642260      2.956406
  H      -1.729182     -3.144023      4.249715
  H      -1.209438     -2.979645      0.528027
  H      -1.117262     -1.310070      1.042587
  H      -2.480929     -1.512441     -1.040374
  H      -3.585733     -2.636432     -0.241611
  H      -4.617888     -0.416334     -0.237205
  H      -3.158662      0.317125      0.446920
  H      -4.826520      0.016134      2.246472
  H      -4.978447     -1.713740      1.862716
  H      -3.404513     -1.292670      3.831786
  H      -2.383798     -0.361175      2.747231
  H     -10.321340     -6.517446      6.923814
  H     -10.536054     -6.065338      5.211827
  H     -10.658618     -7.769485      5.685000
  H      -8.374354     -7.867613      6.065205
  H      -8.075019     -5.622321      7.081549
  H      -6.810142     -6.222322      5.987958
  H      -7.437759     -3.850697      5.713642
  H      -9.053159     -4.285608      5.187509
  H      -8.743620     -6.404434      3.212553
  H      -9.479942     -4.838784      2.953261
  H      -9.095290     -5.637872      0.759983
  H      -7.488970     -6.259324      1.119051
  H      -7.839909     -3.888560     -0.186862
  H      -6.453225     -4.171036      0.875856
  H      -9.077525     -2.893585      1.801667
  H      -7.612092     -1.994163      1.408034
  H      -6.344642     -2.952764      3.177432
  H      -7.908949     -2.517849      3.906443
  H      -3.538764     -0.400989      8.091650
  H      -3.083966      0.289817      6.515980
  H      -1.832455      0.005074      7.766015
  H      -1.969540     -1.715053      5.974861
  H      -2.753947     -2.695150      8.621866
  H      -1.089424     -2.349119      8.140232
  H      -1.403132     -3.994954      6.204486
  H      -1.201929     -4.629558      7.823468
  H      -2.032720     -6.770923      7.585942
  H      -3.782502     -6.995943      7.540894
  H      -3.033259     -6.979256      9.846190
  H      -2.070023     -5.528312      9.626568
  H      -4.708749     -5.576457     10.647694
  H      -3.871667     -4.137334     10.071410
  H      -6.061967     -4.374224      8.908786
  H      -5.613903     -5.984353      8.357546
  H      -4.424012     -3.293287      7.552232
  H      -5.205224     -4.491909      6.519185
  N      -4.935065     -2.556186      5.013585
  H      -5.772890     -2.758939      5.564539
  H      -5.190204     -1.764018      4.416816
  H      -4.211510     -2.232076      5.689364
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.482529599827
  N      -3.274093     -3.656999      2.373213
  C      -3.156880     -4.655308      1.305492
  C      -2.748749     -6.005120      1.876022
  N      -3.677433     -6.374346      2.970272
  C      -4.914706     -7.018513      2.459690
  C      -6.051699     -6.724462      3.425942
  N      -6.129977     -5.272158      3.635172
  Mo     -4.291435     -4.482444      3.933539
  N      -3.296695     -5.331999      5.482408
  C      -2.309690     -6.307311      4.993393
  C      -2.996230     -7.216308      3.989458
  H      -1.892381     -6.954708      5.782424
  H      -1.433237     -5.814062      4.521488
  H      -3.765246     -7.798164      4.517213
  H      -2.297744     -7.922190      3.501867
  H      -6.976764     -7.155168      3.016959
  H      -5.871550     -7.275414      4.373157
  H      -5.148384     -6.562804      1.487259
  H      -4.758648     -8.105010      2.312720
  H      -2.413104     -4.390328      0.539822
  H      -4.116810     -4.764585      0.761742
  H      -1.741292     -5.919404      2.308102
  H      -2.730949     -6.800119      1.104653
  C       1.641649     -2.008983      2.289608
  N       0.600612     -1.094826      2.746013
  C      -0.255356     -1.665059      3.788804
  C      -1.205477     -2.779428      3.332257
  C      -2.357156     -2.476369      2.332751
  C      -1.822032     -2.150612      0.919334
  C      -2.936566     -1.775119     -0.065384
  C      -3.780833     -0.603994      0.448685
  C      -4.276775     -0.862278      1.874028
  C      -3.098277     -1.197441      2.783987
  C     -10.127951     -6.824090      5.871656
  N      -8.710543     -7.019023      5.589637
  C      -7.870615     -5.898450      6.022397
  C      -8.006078     -4.631256      5.177766
  C      -7.495002     -4.672024      3.711039
  C      -8.535473     -5.396744      2.823265
  C      -8.172240     -5.427701      1.330087
  C      -7.545162     -4.101295      0.853799
  C      -7.968944     -2.964212      1.781083
  C      -7.415308     -3.198804      3.191194
  C      -2.761638     -0.396731      7.316917
  N      -2.610807     -1.745835      6.777873
  C      -2.073321     -2.694952      7.759415
  C      -1.913290     -4.096788      7.179033
  C      -3.178733     -5.008517      6.949034
  C      -2.986837     -6.281716      7.817556
  C      -3.015934     -6.009851      9.330533
  C      -4.224951     -5.151802      9.769970
  C      -5.205118     -5.004685      8.610982
  C      -4.532767     -4.374248      7.387020
  H       2.230937     -2.460801      3.116997
  H       2.332429     -1.475319      1.622471
  H       1.194512     -2.832173      1.713527
  H       1.038252     -0.249031      3.113701
  H       0.352181     -2.086098      4.624685
  H      -0.842732     -0.836079      4.215273
  H      -0.629702     -3.638535      2.949257
  H      -1.714450     -3.141877      4.245678
  H      -1.212080     -2.976974      0.521844
  H      -1.124959     -1.306368      1.035830
  H      -2.496177     -1.518938     -1.042803
  H      -3.595572     -2.641323     -0.234140
  H      -4.630069     -0.422442     -0.229393
  H      -3.167107      0.314941      0.443091
  H      -4.821803      0.017530      2.254193
  H      -4.979580     -1.712120      1.872450
  H      -3.397914     -1.292787      3.834056
  H      -2.379774     -0.361428      2.746590
  H     -10.334212     -6.506577      6.917206
  H     -10.543635     -6.054391      5.204443
  H     -10.673908     -7.757914      5.678092
  H      -8.390992     -7.864581      6.063667
  H      -8.086857     -5.619919      7.079386
  H      -6.820446     -6.225216      5.990494
  H      -7.434747     -3.852601      5.712181
  H      -9.052451     -4.277854      5.184096
  H      -8.743409     -6.403246      3.209570
  H      -9.477176     -4.836339      2.948382
  H      -9.089879     -5.636213      0.755992
  H      -7.485410     -6.260797      1.118163
  H      -7.827978     -3.890400     -0.189006
  H      -6.445337     -4.174657      0.878855
  H      -9.070609     -2.891679      1.794928
  H      -7.602499     -1.995244      1.405181
  H      -6.342514     -2.952070      3.179498
  H      -7.909576     -2.517815      3.903734
  H      -3.539615     -0.401297      8.095527
  H      -3.083417      0.288151      6.519759
  H      -1.832652      0.003935      7.771157
  H      -1.969680     -1.717794      5.980685
  H      -2.754126     -2.699636      8.626827
  H      -1.089669     -2.350603      8.146232
  H      -1.402525     -3.995115      6.208028
  H      -1.199406     -4.630328      7.826314
  H      -2.026471     -6.766729      7.592557
  H      -3.774576     -7.002920      7.544270
  H      -3.025062     -6.979642      9.852593
  H      -2.076864     -5.519867      9.631168
  H      -4.722320     -5.598098     10.644969
  H      -3.890409     -4.149485     10.085183
  H      -6.070982     -4.389897      8.905158
  H      -5.611940     -5.995406      8.350270
  H      -4.421594     -3.296647      7.566527
  H      -5.202702     -4.485984      6.522551
  N      -4.931949     -2.556179      5.015825
  H      -5.771628     -2.757573      5.564644
  H      -5.184261     -1.762956      4.419072
  H      -4.210240     -2.231864      5.693463
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.482611068120
  N      -3.259689     -3.663473      2.388707
  C      -3.142110     -4.662839      1.321131
  C      -2.740313     -6.014193      1.892146
  N      -3.674651     -6.382048      2.982034
  C      -4.912010     -7.021400      2.466591
  C      -6.051857     -6.724393      3.428577
  N      -6.128927     -5.272111      3.636594
  Mo     -4.287992     -4.487714      3.943275
  N      -3.297009     -5.337283      5.494994
  C      -2.314387     -6.319954      5.011430
  C      -2.999998     -7.225652      4.003587
  H      -1.908810     -6.972386      5.802462
  H      -1.430326     -5.833393      4.546977
  H      -3.771715     -7.806663      4.528393
  H      -2.300627     -7.932913      3.519221
  H      -6.976397     -7.153870      3.016778
  H      -5.876244     -7.274752      4.377049
  H      -5.140590     -6.563072      1.494112
  H      -4.759128     -8.108139      2.318077
  H      -2.394259     -4.401220      0.557978
  H      -4.100018     -4.769649      0.773279
  H      -1.734629     -5.931061      2.328984
  H      -2.720539     -6.808195      1.119930
  C       1.637534     -1.978683      2.218828
  N       0.602053     -1.073645      2.706053
  C      -0.227756     -1.658450      3.761366
  C      -1.180101     -2.776383      3.317247
  C      -2.349423     -2.478341      2.336232
  C      -1.837772     -2.145719      0.914904
  C      -2.971129     -1.781201     -0.052182
  C      -3.812831     -0.613279      0.473080
  C      -4.282571     -0.871336      1.907504
  C      -3.089949     -1.203834      2.800173
  C     -10.149332     -6.805718      5.850971
  N      -8.730994     -7.008630      5.578905
  C      -7.888775     -5.891375      6.014697
  C      -8.010445     -4.624619      5.167296
  C      -7.492700     -4.669363      3.703175
  C      -8.529594     -5.392502      2.810804
  C      -8.157391     -5.426764      1.319955
  C      -7.520330     -4.104234      0.846301
  C      -7.947192     -2.963137      1.767159
  C      -7.408043     -3.196102      3.183256
  C      -2.757811     -0.395227      7.328355
  N      -2.613331     -1.745447      6.790441
  C      -2.072461     -2.695281      7.768913
  C      -1.912131     -4.097029      7.186515
  C      -3.177645     -5.010358      6.961506
  C      -2.979634     -6.281711      7.832525
  C      -3.018608     -6.004889      9.344488
  C      -4.247070     -5.172645      9.779622
  C      -5.214379     -5.024832      8.609174
  C      -4.531793     -4.377844      7.400016
  H       2.244343     -2.435999      3.030372
  H       2.312981     -1.435247      1.543977
  H       1.182340     -2.797931      1.643665
  H       1.044637     -0.230074      3.073028
  H       0.400551     -2.082297      4.580313
  H      -0.811890     -0.837922      4.207992
  H      -0.607193     -3.633859      2.926110
  H      -1.674468     -3.142482      4.236277
  H      -1.224553     -2.964066      0.506860
  H      -1.149844     -1.293086      1.023838
  H      -2.549306     -1.526929     -1.038222
  H      -3.627241     -2.652492     -0.205096
  H      -4.676371     -0.440358     -0.189069
  H      -3.205685      0.309667      0.452752
  H      -4.821445      0.008715      2.296200
  H      -4.985420     -1.720886      1.916370
  H      -3.377425     -1.302509      3.853520
  H      -2.375737     -0.364712      2.755797
  H     -10.360229     -6.483788      6.894218
  H     -10.556537     -6.035938      5.178616
  H     -10.698588     -7.737426      5.656710
  H      -8.418983     -7.854337      6.057675
  H      -8.111898     -5.609225      7.069419
  H      -6.840051     -6.223645      5.991830
  H      -7.434138     -3.850712      5.703082
  H      -9.053754     -4.261938      5.168400
  H      -8.742972     -6.397552      3.197719
  H      -9.469764     -4.828048      2.929391
  H      -9.072460     -5.630859      0.740227
  H      -7.473653     -6.263759      1.113055
  H      -7.793314     -3.894476     -0.199289
  H      -6.421125     -4.183025      0.881350
  H      -9.048567     -2.884777      1.770522
  H      -7.572951     -1.996919      1.391745
  H      -6.335502     -2.948290      3.182354
  H      -7.910863     -2.515577      3.890029
  H      -3.532943     -0.397038      8.109880
  H      -3.081612      0.289122      6.531581
  H      -1.825953      0.003312      7.778332
  H      -1.976130     -1.721338      5.989978
  H      -2.750445     -2.704625      8.638622
  H      -1.088028     -2.350951      8.153743
  H      -1.404378     -3.994509      6.213967
  H      -1.194938     -4.629016      7.831441
  H      -2.011302     -6.753015      7.612665
  H      -3.755415     -7.014985      7.558257
  H      -3.003724     -6.971437      9.872222
  H      -2.091626     -5.490876      9.642717
  H      -4.749501     -5.638521     10.641386
  H      -3.932562     -4.169512     10.112508
  H      -6.091045     -4.422441      8.896676
  H      -5.606976     -6.017998      8.335592
  H      -4.418150     -3.303312      7.597785
  H      -5.197590     -4.473326      6.530557
  N      -4.926448     -2.558965      5.021424
  H      -5.770966     -2.756427      5.564473
  H      -5.171486     -1.764222      4.423333
  H      -4.209827     -2.235231      5.704834
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.482820656332
  N      -3.256180     -3.657298      2.396583
  C      -3.138248     -4.656834      1.328385
  C      -2.734979     -6.008174      1.898469
  N      -3.671028     -6.379423      2.985981
  C      -4.906630     -7.019134      2.466998
  C      -6.049420     -6.720295      3.424063
  N      -6.125282     -5.267532      3.629542
  Mo     -4.286240     -4.484841      3.949361
  N      -3.301045     -5.336627      5.503449
  C      -2.315720     -6.317247      5.018754
  C      -2.998173     -7.222939      4.008658
  H      -1.908928     -6.969456      5.809285
  H      -1.432597     -5.828228      4.555552
  H      -3.770767     -7.804803      4.531217
  H      -2.297010     -7.929330      3.525572
  H      -6.972901     -7.149100      3.009328
  H      -5.877469     -7.268676      4.374311
  H      -5.131105     -6.562284      1.492923
  H      -4.753477     -8.106110      2.320870
  H      -2.391932     -4.393890      0.564115
  H      -4.096966     -4.763379      0.781944
  H      -1.730551     -5.922901      2.337698
  H      -2.711726     -6.800991      1.125164
  C       1.632278     -1.966716      2.178853
  N       0.605872     -1.062883      2.687235
  C      -0.211988     -1.652095      3.749418
  C      -1.167537     -2.768923      3.310638
  C      -2.345963     -2.471188      2.340867
  C      -1.845340     -2.134520      0.916599
  C      -2.984846     -1.765146     -0.041162
  C      -3.819567     -0.596504      0.493458
  C      -4.279977     -0.858989      1.930192
  C      -3.081510     -1.196995      2.813498
  C     -10.120917     -6.806480      5.869569
  N      -8.700392     -6.997372      5.600802
  C      -7.870409     -5.865697      6.021636
  C      -8.005232     -4.610592      5.159141
  C      -7.490091     -4.666420      3.694437
  C      -8.526767     -5.399716      2.810656
  C      -8.156551     -5.447681      1.319587
  C      -7.519607     -4.129840      0.833727
  C      -7.948785     -2.980095      1.742505
  C      -7.411382     -3.197551      3.161952
  C      -2.734456     -0.403234      7.299218
  N      -2.608721     -1.762776      6.780746
  C      -2.079417     -2.704507      7.773394
  C      -1.921461     -4.114746      7.210330
  C      -3.191048     -5.019158      6.972091
  C      -3.008550     -6.297778      7.836399
  C      -3.055965     -6.031099      9.350030
  C      -4.276872     -5.186955      9.781999
  C      -5.238108     -5.023856      8.608229
  C      -4.543620     -4.380280      7.404325
  H       2.247892     -2.432702      2.978810
  H       2.300713     -1.419042      1.500538
  H       1.167719     -2.779672      1.602363
  H       1.056490     -0.223864      3.054926
  H       0.425328     -2.078561      4.559942
  H      -0.791497     -0.833051      4.204809
  H      -0.595718     -3.623552      2.911100
  H      -1.652060     -3.141571      4.231679
  H      -1.236123     -2.952215      0.501324
  H      -1.155871     -1.282790      1.023391
  H      -2.568968     -1.510565     -1.029653
  H      -3.644853     -2.633958     -0.191673
  H      -4.686723     -0.418296     -0.162526
  H      -3.209883      0.324722      0.473375
  H      -4.815079      0.019931      2.326498
  H      -4.983257     -1.707900      1.941386
  H      -3.362268     -1.297985      3.868416
  H      -2.366591     -0.358540      2.766776
  H     -10.335675     -6.472625      6.908303
  H     -10.536183     -6.050375      5.186740
  H     -10.659727     -7.746771      5.687995
  H      -8.378858     -7.832929      6.090942
  H      -8.096347     -5.571848      7.072643
  H      -6.818335     -6.187522      6.002954
  H      -7.435260     -3.825765      5.685138
  H      -9.051641     -4.256793      5.158495
  H      -8.737777     -6.401425      3.207592
  H      -9.468065     -4.836341      2.925160
  H      -9.073033     -5.655362      0.743329
  H      -7.474237     -6.287228      1.118709
  H      -7.791464     -3.931008     -0.214306
  H      -6.420508     -4.207655      0.870838
  H      -9.050207     -2.903059      1.743969
  H      -7.575443     -2.017356      1.357402
  H      -6.340624     -2.943538      3.162408
  H      -7.920737     -2.514227      3.861261
  H      -3.512874     -0.381585      8.077157
  H      -3.044174      0.274732      6.491455
  H      -1.798592     -0.012296      7.747494
  H      -1.971409     -1.759598      5.980087
  H      -2.761543     -2.700656      8.639921
  H      -1.095378     -2.360686      8.159749
  H      -1.396390     -4.029659      6.245280
  H      -1.220320     -4.644772      7.874448
  H      -2.041832     -6.774026      7.620127
  H      -3.786699     -7.024581      7.551992
  H      -3.054030     -7.000114      9.873047
  H      -2.125431     -5.527380      9.655607
  H      -4.786407     -5.647463     10.642197
  H      -3.949645     -4.187874     10.115603
  H      -6.109051     -4.412725      8.894250
  H      -5.641291     -6.011464      8.328889
  H      -4.425334     -3.306473      7.603337
  H      -5.204062     -4.471626      6.530344
  N      -4.926439     -2.557418      5.032517
  H      -5.768940     -2.756989      5.577999
  H      -5.173948     -1.761973      4.436676
  H      -4.207986     -2.237674      5.715474
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.483106398936
  N      -3.259367     -3.653767      2.395489
  C      -3.136263     -4.658992      1.332443
  C      -2.725269     -6.005296      1.909431
  N      -3.662304     -6.377543      2.996208
  C      -4.894473     -7.024475      2.476098
  C      -6.042119     -6.721660      3.426320
  N      -6.120100     -5.267039      3.624106
  Mo     -4.286183     -4.480605      3.950946
  N      -3.305881     -5.323919      5.512946
  C      -2.312536     -6.298842      5.030422
  C      -2.988972     -7.213493      4.024596
  H      -1.896724     -6.941752      5.823781
  H      -1.435512     -5.804196      4.562115
  H      -3.761253     -7.794702      4.548255
  H      -2.284542     -7.919871      3.546227
  H      -6.963206     -7.153884      3.010786
  H      -5.872170     -7.263567      4.380582
  H      -5.115592     -6.576361      1.497305
  H      -4.737621     -8.112139      2.339740
  H      -2.394576     -4.394195      0.564472
  H      -4.096392     -4.772472      0.790136
  H      -1.722676     -5.911436      2.350836
  H      -2.695373     -6.801305      1.139572
  C       1.627106     -1.974329      2.141606
  N       0.611673     -1.067665      2.666448
  C      -0.199374     -1.655332      3.735220
  C      -1.160367     -2.768363      3.301193
  C      -2.346212     -2.468183      2.341143
  C      -1.856498     -2.125839      0.915133
  C      -3.002785     -1.751836     -0.031828
  C      -3.831235     -0.583695      0.513825
  C      -4.282005     -0.851403      1.952770
  C      -3.076432     -1.195034      2.824932
  C     -10.093124     -6.853456      5.856239
  N      -8.670728     -7.026511      5.586225
  C      -7.852535     -5.889222      6.014319
  C      -8.001819     -4.629277      5.161856
  C      -7.486736     -4.669482      3.696593
  C      -8.523833     -5.395901      2.807489
  C      -8.156004     -5.430400      1.315105
  C      -7.516938     -4.109554      0.841058
  C      -7.944845     -2.966779      1.759047
  C      -7.410504     -3.196085      3.178035
  C      -2.686684     -0.403267      7.244853
  N      -2.589746     -1.776555      6.758010
  C      -2.083953     -2.705115      7.775076
  C      -1.934681     -4.128431      7.244557
  C      -3.211202     -5.016932      6.983847
  C      -3.054257     -6.304362      7.839942
  C      -3.104843     -6.050623      9.355625
  C      -4.302044     -5.173096      9.785429
  C      -5.263670     -4.992729      8.614782
  C      -4.560631     -4.366520      7.406948
  H       2.248835     -2.449295      2.931555
  H       2.291362     -1.425555      1.460142
  H       1.152500     -2.780814      1.564209
  H       1.072151     -0.233657      3.033428
  H       0.442400     -2.083732      4.540881
  H      -0.772532     -0.833711      4.194207
  H      -0.590820     -3.620487      2.892527
  H      -1.636272     -3.145847      4.225196
  H      -1.251522     -2.942850      0.492036
  H      -1.164262     -1.275902      1.019105
  H      -2.593745     -1.495115     -1.022630
  H      -3.665858     -2.618753     -0.180831
  H      -4.701000     -0.398447     -0.136642
  H      -3.218629      0.335691      0.495943
  H      -4.814508      0.025128      2.357414
  H      -4.983843     -1.701250      1.967511
  H      -3.347312     -1.298713      3.882437
  H      -2.360890     -0.357208      2.774548
  H     -10.311766     -6.528638      6.897088
  H     -10.517133     -6.097760      5.178405
  H     -10.621251     -7.798663      5.668979
  H      -8.339023     -7.861429      6.070647
  H      -8.079489     -5.604860      7.067699
  H      -6.797415     -6.200541      5.991269
  H      -7.442035     -3.841750      5.694409
  H      -9.052147     -4.287441      5.164500
  H      -8.733674     -6.401416      3.195934
  H      -9.466120     -4.835588      2.928079
  H      -9.074478     -5.629642      0.738943
  H      -7.476600     -6.269629      1.104426
  H      -7.788387     -3.901650     -0.205391
  H      -6.418151     -4.189439      0.876825
  H      -9.046101     -2.888703      1.760052
  H      -7.569888     -2.001371      1.382260
  H      -6.340787     -2.938050      3.186846
  H      -7.925398     -2.521234      3.881608
  H      -3.471141     -0.344469      8.014720
  H      -2.972014      0.263860      6.419236
  H      -1.745588     -0.024543      7.692716
  H      -1.950963     -1.806741      5.959257
  H      -2.774334     -2.674658      8.634564
  H      -1.100036     -2.364774      8.164920
  H      -1.380485     -4.073968      6.293567
  H      -1.263061     -4.655859      7.940717
  H      -2.095758     -6.797809      7.625343
  H      -3.844385     -7.014042      7.544877
  H      -3.135159     -7.023160      9.870822
  H      -2.161933     -5.575545      9.669878
  H      -4.816908     -5.611998     10.653361
  H      -3.944561     -4.179860     10.106134
  H      -6.119528     -4.361616      8.902529
  H      -5.690228     -5.971330      8.337605
  H      -4.436598     -3.291640      7.594688
  H      -5.217285     -4.463403      6.530682
  N      -4.936118     -2.549326      5.024914
  H      -5.777237     -2.747446      5.572791
  H      -5.185316     -1.759531      4.422867
  H      -4.215512     -2.229353      5.705202
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.483412655970
  N      -3.261396     -3.647926      2.405835
  C      -3.134983     -4.653138      1.343322
  C      -2.719415     -5.997552      1.921169
  N      -3.657695     -6.373587      3.005613
  C      -4.886637     -7.023554      2.480890
  C      -6.038935     -6.720473      3.424534
  N      -6.115637     -5.265054      3.621745
  Mo     -4.286111     -4.477753      3.961856
  N      -3.309392     -5.321755      5.525500
  C      -2.310404     -6.289868      5.039470
  C      -2.983949     -7.208008      4.034993
  H      -1.884810     -6.927681      5.831587
  H      -1.439976     -5.788439      4.566496
  H      -3.755919     -7.790144      4.558088
  H      -2.277731     -7.913004      3.557104
  H      -6.957996     -7.151691      3.003845
  H      -5.874398     -7.262258      4.379538
  H      -5.103606     -6.578785      1.499721
  H      -4.727696     -8.111312      2.348426
  H      -2.396256     -4.384399      0.573959
  H      -4.096014     -4.769863      0.803403
  H      -1.718308     -5.899837      2.364748
  H      -2.685163     -6.793319      1.151144
  C       1.613159     -1.953704      2.113559
  N       0.604001     -1.052712      2.659528
  C      -0.195412     -1.649541      3.732144
  C      -1.156904     -2.762281      3.299840
  C      -2.351590     -2.461286      2.350705
  C      -1.874672     -2.113092      0.922166
  C      -3.030655     -1.745953     -0.014514
  C      -3.860360     -0.582439      0.539037
  C      -4.298964     -0.853805      1.980941
  C      -3.085432     -1.193928      2.843969
  C     -10.093380     -6.852705      5.844695
  N      -8.669041     -7.021014      5.582295
  C      -7.856898     -5.879221      6.009398
  C      -8.006599     -4.623144      5.151929
  C      -7.482513     -4.666822      3.689538
  C      -8.515383     -5.394600      2.796242
  C      -8.136985     -5.435769      1.306407
  C      -7.487371     -4.119760      0.833304
  C      -7.919370     -2.971046      1.741822
  C      -7.401219     -3.195855      3.167566
  C      -2.643253     -0.417645      7.171332
  N      -2.577776     -1.806891      6.727005
  C      -2.084167     -2.713695      7.769002
  C      -1.941271     -4.149623      7.275236
  C      -3.221898     -5.027279      6.998771
  C      -3.081006     -6.322207      7.846024
  C      -3.124621     -6.081258      9.364133
  C      -4.293116     -5.168860      9.799453
  C      -5.265640     -4.979404      8.640258
  C      -4.567707     -4.369863      7.420799
  H       2.243551     -2.438722      2.890409
  H       2.270195     -1.396543      1.431865
  H       1.132418     -2.752736      1.530905
  H       1.069093     -0.222617      3.029374
  H       0.454649     -2.080772      4.529389
  H      -0.766154     -0.831786      4.200968
  H      -0.587475     -3.608899      2.879638
  H      -1.621674     -3.147141      4.226208
  H      -1.268291     -2.926211      0.493393
  H      -1.185909     -1.259680      1.020855
  H      -2.631426     -1.486766     -1.008677
  H      -3.690058     -2.616851     -0.158077
  H      -4.734806     -0.398579     -0.105458
  H      -3.251193      0.339327      0.519137
  H      -4.833163      0.019102      2.391022
  H      -4.996244     -1.707639      2.000588
  H      -3.348879     -1.302739      3.903119
  H      -2.374681     -0.352152      2.791537
  H     -10.318801     -6.524220      6.882981
  H     -10.517328     -6.101848      5.161483
  H     -10.616690     -7.800955      5.659227
  H      -8.335486     -7.851819      6.072611
  H      -8.088658     -5.591592      7.060709
  H      -6.800886     -6.187357      5.991063
  H      -7.455227     -3.830189      5.685814
  H      -9.058685     -4.287049      5.146960
  H      -8.729359     -6.398571      3.187011
  H      -9.457931     -4.832904      2.908003
  H      -9.052480     -5.631591      0.724315
  H      -7.460590     -6.279193      1.103032
  H      -7.747735     -3.915206     -0.216702
  H      -6.389312     -4.204277      0.879691
  H      -9.020280     -2.889177      1.731524
  H      -7.536843     -2.008808      1.364543
  H      -6.331891     -2.937350      3.189837
  H      -7.925157     -2.519225      3.862872
  H      -3.423854     -0.317468      7.940852
  H      -2.915663      0.229872      6.325889
  H      -1.692476     -0.046077      7.604861
  H      -1.946605     -1.875912      5.924721
  H      -2.777559     -2.655841      8.624782
  H      -1.099158     -2.370909      8.154427
  H      -1.361200     -4.125837      6.338031
  H      -1.296355     -4.668360      8.002410
  H      -2.132182     -6.831983      7.626509
  H      -3.884771     -7.014814      7.546030
  H      -3.188967     -7.057401      9.869419
  H      -2.167310     -5.640596      9.684418
  H      -4.805008     -5.584115     10.680627
  H      -3.906004     -4.180826     10.101369
  H      -6.106799     -4.332180      8.935642
  H      -5.712361     -5.951524      8.371919
  H      -4.440939     -3.293027      7.593552
  H      -5.227880     -4.477314      6.548223
  N      -4.940850     -2.547077      5.037114
  H      -5.781464     -2.743603      5.585943
  H      -5.187369     -1.756977      4.434669
  H      -4.215317     -2.233511      5.715150
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.483728147713
  N      -3.263588     -3.640088      2.411782
  C      -3.130612     -4.645299      1.350826
  C      -2.708835     -5.986729      1.930090
  N      -3.648223     -6.366606      3.011552
  C      -4.873239     -7.021364      2.482510
  C      -6.030415     -6.721341      3.421472
  N      -6.109691     -5.265352      3.618790
  Mo     -4.284994     -4.474678      3.967992
  N      -3.308371     -5.316735      5.532127
  C      -2.303447     -6.277431      5.044671
  C      -2.973031     -7.199311      4.041321
  H      -1.868799     -6.910115      5.835788
  H      -1.439312     -5.768985      4.567819
  H      -3.743864     -7.783665      4.563643
  H      -2.264249     -7.901929      3.563579
  H      -6.946956     -7.153714      2.996227
  H      -5.869388     -7.264235      4.376124
  H      -5.088490     -6.579527      1.499693
  H      -4.710251     -8.108757      2.352501
  H      -2.393915     -4.371392      0.581555
  H      -4.091081     -4.768659      0.811427
  H      -1.709410     -5.884807      2.376063
  H      -2.669482     -6.782566      1.160235
  C       1.597861     -1.918275      2.081703
  N       0.588911     -1.030043      2.648284
  C      -0.194253     -1.643556      3.723451
  C      -1.153287     -2.758377      3.291247
  C      -2.357746     -2.453272      2.355803
  C      -1.897772     -2.096679      0.923629
  C      -3.068615     -1.740067      0.002480
  C      -3.898398     -0.582080      0.567089
  C      -4.316994     -0.855278      2.014118
  C      -3.092877     -1.192637      2.862987
  C     -10.096188     -6.836980      5.847733
  N      -8.671980     -7.008119      5.585985
  C      -7.858434     -5.864801      6.007436
  C      -8.007041     -4.614379      5.141955
  C      -7.477579     -4.668608      3.681514
  C      -8.505954     -5.404891      2.789048
  C      -8.117704     -5.459540      1.301942
  C      -7.461925     -4.148797      0.822085
  C      -7.899736     -2.990932      1.715802
  C      -7.394928     -3.203101      3.148014
  C      -2.567319     -0.437673      7.134399
  N      -2.538549     -1.837809      6.722411
  C      -2.071054     -2.735421      7.783020
  C      -1.943335     -4.178774      7.312788
  C      -3.231800     -5.035758      7.008601
  C      -3.122045     -6.338473      7.847975
  C      -3.167911     -6.109748      9.368171
  C      -4.303056     -5.154301      9.800543
  C      -5.276600     -4.951895      8.646082
  C      -4.572219     -4.361391      7.420229
  H       2.239566     -2.409850      2.844931
  H       2.244550     -1.348193      1.400650
  H       1.116324     -2.712286      1.492773
  H       1.052334     -0.200681      3.021592
  H       0.466947     -2.077511      4.509684
  H      -0.765743     -0.834699      4.206691
  H      -0.584810     -3.598351      2.857398
  H      -1.606404     -3.149336      4.221084
  H      -1.289097     -2.903665      0.486589
  H      -1.214176     -1.238348      1.014898
  H      -2.686128     -1.477544     -0.997352
  H      -3.721589     -2.617546     -0.130127
  H      -4.781816     -0.402274     -0.066177
  H      -3.294102      0.342894      0.539184
  H      -4.849115      0.015886      2.430748
  H      -5.012025     -1.711313      2.040996
  H      -3.344454     -1.307598      3.924312
  H      -2.386024     -0.347826      2.807087
  H     -10.321855     -6.503138      6.884239
  H     -10.519585     -6.089340      5.160647
  H     -10.620509     -7.785648      5.667062
  H      -8.338961     -7.836086      6.081580
  H      -8.089447     -5.571606      7.057201
  H      -6.802780     -6.173976      5.989964
  H      -7.460023     -3.815184      5.672857
  H      -9.060000     -4.281670      5.130449
  H      -8.720824     -6.405868      3.187388
  H      -9.449677     -4.843028      2.889912
  H      -9.029131     -5.659251      0.714863
  H      -7.440847     -6.305555      1.110840
  H      -7.713245     -3.953276     -0.231929
  H      -6.364186     -4.234132      0.878277
  H      -9.000513     -2.908415      1.695254
  H      -7.512659     -2.032783      1.332841
  H      -6.326180     -2.944066      3.178998
  H      -7.925671     -2.520749      3.832762
  H      -3.347026     -0.298910      7.898949
  H      -2.819000      0.197458      6.273241
  H      -1.607318     -0.083216      7.562349
  H      -1.912131     -1.943400      5.920294
  H      -2.773179     -2.652297      8.629845
  H      -1.084766     -2.401996      8.174111
  H      -1.333318     -4.180263      6.393959
  H      -1.332998     -4.697579      8.068782
  H      -2.186907     -6.873545      7.630388
  H      -3.943972     -7.005164      7.537227
  H      -3.280986     -7.088447      9.860435
  H      -2.196914     -5.715329      9.705245
  H      -4.821520     -5.544060     10.689766
  H      -3.885386     -4.175007     10.088719
  H      -6.102096     -4.285228      8.943221
  H      -5.744645     -5.915274      8.383847
  H      -4.435059     -3.284211      7.581059
  H      -5.231706     -4.471612      6.546961
  N      -4.948179     -2.548395      5.043488
  H      -5.786607     -2.743285      5.595867
  H      -5.194225     -1.759644      4.439364
  H      -4.213989     -2.236662      5.713696
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.484088268808
  N      -3.261300     -3.636759      2.419648
  C      -3.125477     -4.645297      1.362369
  C      -2.702709     -5.983898      1.945775
  N      -3.644213     -6.362721      3.024872
  C      -4.865831     -7.020256      2.492590
  C      -6.026330     -6.718001      3.425289
  N      -6.104745     -5.261330      3.617416
  Mo     -4.283200     -4.469508      3.978673
  N      -3.310796     -5.310161      5.545245
  C      -2.302424     -6.267341      5.058862
  C      -2.969685     -7.193097      4.057257
  H      -1.862801     -6.896526      5.850429
  H      -1.441848     -5.755591      4.579552
  H      -3.740592     -7.777330      4.579692
  H      -2.259369     -7.895870      3.581910
  H      -6.941301     -7.151007      2.996938
  H      -5.870409     -7.258860      4.381842
  H      -5.077582     -6.582569      1.507150
  H      -4.701510     -8.107923      2.367177
  H      -2.388057     -4.372288      0.593725
  H      -4.084623     -4.773109      0.821490
  H      -1.704745     -5.879588      2.394205
  H      -2.659990     -6.781383      1.177715
  C       1.582651     -1.887171      2.044090
  N       0.575074     -1.010422      2.630631
  C      -0.189848     -1.638828      3.709624
  C      -1.145410     -2.758223      3.280314
  C      -2.356735     -2.451403      2.355154
  C      -1.904300     -2.095295      0.919445
  C      -3.080292     -1.738507      0.004770
  C      -3.901267     -0.576172      0.572483
  C      -4.311669     -0.845291      2.022044
  C      -3.086312     -1.189046      2.865953
  C     -10.086771     -6.846620      5.845793
  N      -8.662977     -7.013983      5.578906
  C      -7.850766     -5.870200      6.002932
  C      -8.003958     -4.617757      5.140920
  C      -7.473881     -4.666537      3.680898
  C      -8.499644     -5.402957      2.784802
  C      -8.108239     -5.452659      1.298059
  C      -7.447524     -4.142026      0.824627
  C      -7.889916     -2.985353      1.717260
  C      -7.394777     -3.199753      3.152302
  C      -2.537227     -0.449786      7.073953
  N      -2.536673     -1.861238      6.702496
  C      -2.084641     -2.738850      7.785382
  C      -1.957301     -4.191926      7.348179
  C      -3.244931     -5.042811      7.024022
  C      -3.150917     -6.354802      7.850692
  C      -3.199913     -6.143522      9.374010
  C      -4.307573     -5.157608      9.809760
  C      -5.287875     -4.947843      8.663225
  C      -4.586205     -4.367327      7.429833
  H       2.235668     -2.383448      2.794462
  H       2.218629     -1.306350      1.361905
  H       1.098624     -2.677217      1.451801
  H       1.036840     -0.181007      3.005623
  H       0.483978     -2.073380      4.484884
  H      -0.762599     -0.839187      4.206446
  H      -0.577133     -3.593520      2.837991
  H      -1.588706     -3.153079      4.212712
  H      -1.297990     -2.902509      0.479759
  H      -1.219635     -1.237265      1.005846
  H      -2.704982     -1.478970     -0.998540
  H      -3.735411     -2.615304     -0.119590
  H      -4.788433     -0.393235     -0.054691
  H      -3.292486      0.345710      0.538111
  H      -4.835674      0.030219      2.440227
  H      -5.013284     -1.695785      2.051956
  H      -3.335741     -1.304783      3.927209
  H      -2.375829     -0.347257      2.809759
  H     -10.310134     -6.517791      6.884354
  H     -10.513676     -6.096910      5.163127
  H     -10.609911     -7.795455      5.662466
  H      -8.327003     -7.842810      6.071136
  H      -8.080269     -5.581599      7.054286
  H      -6.794250     -6.176752      5.982054
  H      -7.460824     -3.817004      5.673784
  H      -9.058356     -4.289859      5.129068
  H      -8.712438     -6.405594      3.179995
  H      -9.444581     -4.842972      2.885256
  H      -9.018374     -5.647922      0.707596
  H      -7.432773     -6.299468      1.105199
  H      -7.691815     -3.944047     -0.230613
  H      -6.350208     -4.228647      0.888268
  H      -8.990609     -2.902634      1.689927
  H      -7.500139     -2.026874      1.338025
  H      -6.327233     -2.937572      3.192575
  H      -7.933127     -2.521439      3.835211
  H      -3.314029     -0.273107      7.833759
  H      -2.775328      0.165019      6.194430
  H      -1.569739     -0.103730      7.492152
  H      -1.916197     -2.002764      5.901158
  H      -2.794684     -2.634331      8.623382
  H      -1.100166     -2.402411      8.179227
  H      -1.320323     -4.216927      6.447767
  H      -1.374233     -4.698466      8.133109
  H      -2.223974     -6.902708      7.630396
  H      -3.982369     -7.004387      7.528933
  H      -3.352370     -7.125198      9.849942
  H      -2.220067     -5.789154      9.728390
  H      -4.825701     -5.529006     10.707281
  H      -3.867734     -4.184903     10.085953
  H      -6.103872     -4.271546      8.965424
  H      -5.767618     -5.907074      8.407905
  H      -4.449429     -3.288665      7.579581
  H      -5.246913     -4.486191      6.558382
  N      -4.947959     -2.544218      5.052844
  H      -5.785033     -2.734402      5.608388
  H      -5.190013     -1.754089      4.448917
  H      -4.204960     -2.238716      5.716009
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.484498955330
  N      -3.261678     -3.633716      2.423481
  C      -3.121291     -4.647884      1.371103
  C      -2.694580     -5.982673      1.960191
  N      -3.637242     -6.360826      3.038362
  C      -4.854416     -7.023944      2.504251
  C      -6.019124     -6.718740      3.429769
  N      -6.099328     -5.261322      3.615270
  Mo     -4.281407     -4.465625      3.986043
  N      -3.314080     -5.300381      5.557809
  C      -2.300403     -6.253656      5.074586
  C      -2.962598     -7.186124      4.075249
  H      -1.856499     -6.878213      5.868254
  H      -1.443013     -5.738620      4.593951
  H      -3.732774     -7.770664      4.598495
  H      -2.249394     -7.888850      3.604194
  H      -6.931676     -7.154105      2.998413
  H      -5.868253     -7.256130      4.389241
  H      -5.062678     -6.592211      1.515463
  H      -4.686974     -8.111809      2.385088
  H      -2.383784     -4.376475      0.602263
  H      -4.078762     -4.782426      0.828678
  H      -1.697969     -5.873012      2.410387
  H      -2.646685     -6.782698      1.195016
  C       1.570902     -1.858953      2.011108
  N       0.564996     -0.992645      2.616019
  C      -0.183728     -1.634908      3.697584
  C      -1.137724     -2.757376      3.268889
  C      -2.357457     -2.447600      2.355708
  C      -1.913281     -2.083444      0.918368
  C      -3.094276     -1.720518      0.011537
  C      -3.907975     -0.558440      0.590017
  C      -4.309499     -0.833615      2.040821
  C      -3.081144     -1.185427      2.876429
  C     -10.077328     -6.858047      5.848178
  N      -8.653390     -7.021912      5.579797
  C      -7.844755     -5.874300      6.001474
  C      -8.002981     -4.624291      5.135981
  C      -7.471688     -4.670680      3.676870
  C      -8.493808     -5.409601      2.778580
  C      -8.099783     -5.455701      1.292325
  C      -7.438241     -4.144407      0.822847
  C      -7.888191     -2.989254      1.713467
  C      -7.399813     -3.202595      3.150911
  C      -2.485299     -0.463393      7.010530
  N      -2.515156     -1.882956      6.673781
  C      -2.089053     -2.743854      7.779950
  C      -1.969905     -4.209306      7.379638
  C      -3.260988     -5.046466      7.037798
  C      -3.192615     -6.370641      7.847756
  C      -3.244788     -6.180184      9.374624
  C      -4.314097     -5.156848      9.817503
  C      -5.301677     -4.926620      8.680570
  C      -4.599140     -4.362514      7.438710
  H       2.233747     -2.358643      2.750457
  H       2.197211     -1.269351      1.327469
  H       1.084053     -2.645989      1.417082
  H       1.025325     -0.163207      2.992957
  H       0.501667     -2.071799      4.461749
  H      -0.756304     -0.844222      4.208036
  H      -0.569491     -3.587176      2.816806
  H      -1.572075     -3.160233      4.202057
  H      -1.308270     -2.887137      0.470952
  H      -1.229334     -1.225054      1.006647
  H      -2.725459     -1.456937     -0.993107
  H      -3.751230     -2.595926     -0.111679
  H      -4.799501     -0.369841     -0.029374
  H      -3.296135      0.361260      0.554797
  H      -4.826981      0.042409      2.466298
  H      -5.015175     -1.680213      2.068624
  H      -3.326699     -1.305696      3.938036
  H      -2.368311     -0.345605      2.821688
  H     -10.300221     -6.528724      6.886647
  H     -10.506945     -6.110259      5.165094
  H     -10.598175     -7.808421      5.666310
  H      -8.315203     -7.849117      6.073216
  H      -8.075833     -5.584718      7.052275
  H      -6.786863     -6.176806      5.982184
  H      -7.465294     -3.819927      5.667312
  H      -9.059156     -4.301797      5.121796
  H      -8.703920     -6.413132      3.172103
  H      -9.440275     -4.851967      2.878180
  H      -9.008673     -5.649190      0.699441
  H      -7.424109     -6.302186      1.098395
  H      -7.676832     -3.946422     -0.233651
  H      -6.341381     -4.229010      0.893712
  H      -8.989035     -2.909424      1.680477
  H      -7.499202     -2.029691      1.336255
  H      -6.333848     -2.934641      3.197845
  H      -7.946293     -2.529042      3.831822
  H      -3.263563     -0.248980      7.759122
  H      -2.701649      0.134638      6.114074
  H      -1.513027     -0.130676      7.428391
  H      -1.894672     -2.058370      5.879107
  H      -2.809346     -2.614540      8.605719
  H      -1.106338     -2.410443      8.181035
  H      -1.307153     -4.263160      6.499068
  H      -1.416824     -4.704859      8.192761
  H      -2.277546     -6.935807      7.622041
  H      -4.036181     -6.997635      7.513812
  H      -3.444131     -7.162020      9.832647
  H      -2.254750     -5.874708      9.746408
  H      -4.832135     -5.506474     10.723864
  H      -3.841385     -4.196388     10.082082
  H      -6.101206     -4.233833      8.989189
  H      -5.802531     -5.877165      8.433474
  H      -4.455199     -3.283249      7.576480
  H      -5.262548     -4.485950      6.570279
  N      -4.951169     -2.541033      5.055118
  H      -5.790113     -2.724980      5.609427
  H      -5.185396     -1.749402      4.450104
  H      -4.204379     -2.243553      5.716862
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.484861785671
  N      -3.259899     -3.631929      2.415606
  C      -3.116627     -4.654718      1.370774
  C      -2.683697     -5.984451      1.968292
  N      -3.624306     -6.358234      3.050597
  C      -4.838869     -7.029420      2.520838
  C      -6.007064     -6.716945      3.440417
  N      -6.090793     -5.258107      3.615577
  Mo     -4.273307     -4.459097      3.985509
  N      -3.310205     -5.281452      5.565663
  C      -2.289441     -6.230225      5.087334
  C      -2.945821     -7.173568      4.093349
  H      -1.841384     -6.848654      5.884201
  H      -1.435108     -5.712387      4.605284
  H      -3.712737     -7.758303      4.621160
  H      -2.229478     -7.876513      3.627593
  H      -6.917720     -7.156753      3.009200
  H      -5.859592     -7.247879      4.404396
  H      -5.046033     -6.606930      1.527817
  H      -4.668109     -8.117755      2.410913
  H      -2.379801     -4.386850      0.599607
  H      -4.072848     -4.797687      0.828224
  H      -1.686751     -5.867825      2.416335
  H      -2.632566     -6.789368      1.208494
  C       1.573963     -1.843645      1.963560
  N       0.569788     -0.984047      2.581284
  C      -0.164608     -1.636040      3.666734
  C      -1.121095     -2.759909      3.239992
  C      -2.351777     -2.446924      2.342167
  C      -1.923291     -2.081230      0.899796
  C      -3.114858     -1.715467      0.006493
  C      -3.917626     -0.550889      0.596156
  C      -4.300375     -0.825109      2.052859
  C      -3.063017     -1.181204      2.872597
  C     -10.069368     -6.859134      5.854448
  N      -8.645861     -7.024784      5.584499
  C      -7.837285     -5.875780      6.003873
  C      -7.997824     -4.628441      5.133941
  C      -7.467325     -4.673062      3.675287
  C      -8.486802     -5.414258      2.776591
  C      -8.092030     -5.456755      1.290666
  C      -7.432592     -4.144114      0.823398
  C      -7.889799     -2.991021      1.713268
  C      -7.403804     -3.202957      3.151781
  C      -2.481891     -0.466296      7.027883
  N      -2.523981     -1.885609      6.691055
  C      -2.108260     -2.746749      7.800306
  C      -1.987022     -4.218803      7.414026
  C      -3.275473     -5.044964      7.048175
  C      -3.232154     -6.385747      7.833092
  C      -3.290986     -6.224406      9.363941
  C      -4.320522     -5.169226      9.820032
  C      -5.316044     -4.911108      8.693907
  C      -4.613021     -4.358718      7.445817
  H       2.244733     -2.342307      2.696413
  H       2.192004     -1.250470      1.275589
  H       1.083998     -2.631283      1.372901
  H       1.028982     -0.153212      2.957433
  H       0.531477     -2.076181      4.419858
  H      -0.734258     -0.852712      4.190258
  H      -0.555080     -3.586662      2.780052
  H      -1.548827     -3.170180      4.174154
  H      -1.322872     -2.883568      0.444160
  H      -1.240144     -1.221997      0.984154
  H      -2.758933     -1.452329     -1.002842
  H      -3.774626     -2.590120     -0.107712
  H      -4.818459     -0.360591     -0.009249
  H      -3.303580      0.366566      0.550348
  H      -4.807259      0.054093      2.484881
  H      -5.010434     -1.666838      2.086941
  H      -3.296061     -1.299621      3.937521
  H      -2.347578     -0.344561      2.809048
  H     -10.290029     -6.528740      6.893023
  H     -10.498911     -6.111434      5.171234
  H     -10.591462     -7.809021      5.673721
  H      -8.309431     -7.852468      6.078178
  H      -8.069955     -5.583999      7.053843
  H      -6.778742     -6.177028      5.987699
  H      -7.462865     -3.822353      5.662085
  H      -9.054959     -4.308222      5.118358
  H      -8.694885     -6.418235      3.168884
  H      -9.433950     -4.857847      2.876711
  H      -9.000261     -5.649927      0.696668
  H      -7.415397     -6.302253      1.095191
  H      -7.668185     -3.946754     -0.233753
  H      -6.336160     -4.225136      0.899408
  H      -8.990902     -2.914966      1.677116
  H      -7.503759     -2.029760      1.337218
  H      -6.338982     -2.929276      3.201086
  H      -7.955980     -2.534475      3.832464
  H      -3.258670     -0.242935      7.775359
  H      -2.691982      0.133507      6.131175
  H      -1.507352     -0.143060      7.447524
  H      -1.904053     -2.065809      5.897635
  H      -2.835651     -2.615365      8.619395
  H      -1.128816     -2.414940      8.210431
  H      -1.302359     -4.284001      6.551380
  H      -1.457078     -4.710654      8.245013
  H      -2.327641     -6.963435      7.598325
  H      -4.084711     -6.990665      7.483238
  H      -3.536844     -7.206166      9.799006
  H      -2.293432     -5.969713      9.755326
  H      -4.836749     -5.502485     10.733500
  H      -3.814697     -4.223626     10.078264
  H      -6.099236     -4.204237      9.011209
  H      -5.837166     -5.852603      8.453285
  H      -4.463523     -3.279226      7.576356
  H      -5.278814     -4.483804      6.580223
  N      -4.946853     -2.532387      5.041353
  H      -5.782037     -2.707828      5.603979
  H      -5.182555     -1.745563      4.430811
  H      -4.192899     -2.232713      5.692656
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.485279936709
  N      -3.258758     -3.623540      2.424132
  C      -3.109465     -4.645348      1.379239
  C      -2.670882     -5.972978      1.978084
  N      -3.611737     -6.352594      3.058943
  C      -4.820935     -7.030279      2.525332
  C      -5.993549     -6.720768      3.438550
  N      -6.081310     -5.263039      3.613854
  Mo     -4.270451     -4.454411      3.994596
  N      -3.313647     -5.273985      5.578340
  C      -2.284306     -6.215131      5.100230
  C      -2.931380     -7.163813      4.104033
  H      -1.831747     -6.830542      5.896648
  H      -1.433577     -5.690182      4.620215
  H      -3.695859     -7.753492      4.629915
  H      -2.209088     -7.862330      3.640841
  H      -6.900888     -7.163290      3.003124
  H      -5.849496     -7.250906      4.403572
  H      -5.024834     -6.610102      1.530572
  H      -4.645406     -8.117967      2.417409
  H      -2.371897     -4.374379      0.609120
  H      -4.063669     -4.791752      0.834195
  H      -1.675597     -5.849892      2.428212
  H      -2.612851     -6.777415      1.218371
  C       1.563715     -1.813058      1.927952
  N       0.567228     -0.962335      2.570173
  C      -0.152035     -1.627325      3.656525
  C      -1.110509     -2.749999      3.230968
  C      -2.353500     -2.437405      2.347154
  C      -1.939602     -2.069640      0.901063
  C      -3.139877     -1.706393      0.018407
  C      -3.938745     -0.542768      0.615258
  C      -4.307993     -0.818538      2.075778
  C      -3.062840     -1.173631      2.884980
  C     -10.051352     -6.887401      5.856490
  N      -8.627827     -7.047855      5.582958
  C      -7.822378     -5.897657      6.003259
  C      -7.987140     -4.648189      5.137414
  C      -7.459969     -4.683451      3.677381
  C      -8.478292     -5.420708      2.775164
  C      -8.083570     -5.452525      1.289025
  C      -7.422251     -4.137364      0.831640
  C      -7.882700     -2.989040      1.726245
  C      -7.400832     -3.208903      3.164922
  C      -2.401062     -0.499590      6.941685
  N      -2.478371     -1.926367      6.646058
  C      -2.101658     -2.762861      7.788005
  C      -2.003322     -4.249865      7.450686
  C      -3.299594     -5.049181      7.061824
  C      -3.301415     -6.396928      7.837198
  C      -3.372893     -6.245823      9.368759
  C      -4.354806     -5.146613      9.820285
  C      -5.346460     -4.860687      8.695900
  C      -4.628776     -4.339092      7.442699
  H       2.243542     -2.319965      2.646740
  H       2.172656     -1.211428      1.239374
  H       1.065884     -2.593797      1.334884
  H       1.029887     -0.135916      2.950856
  H       0.555084     -2.073734      4.395610
  H      -0.717181     -0.851619      4.195603
  H      -0.545568     -3.571862      2.760701
  H      -1.527224     -3.170413      4.163985
  H      -1.341230     -2.869818      0.438987
  H      -1.259746     -1.207504      0.981932
  H      -2.793220     -1.444037     -0.994313
  H      -3.799885     -2.582077     -0.089177
  H      -4.845933     -0.354088      0.018853
  H      -3.326622      0.375502      0.563625
  H      -4.811333      0.060265      2.512908
  H      -5.017707     -1.660449      2.114614
  H      -3.288128     -1.293791      3.951743
  H      -2.350308     -0.335087      2.817270
  H     -10.270078     -6.560380      6.896572
  H     -10.484762     -6.139200      5.176308
  H     -10.570820     -7.838449      5.674410
  H      -8.288019     -7.875827      6.073869
  H      -8.054979     -5.608747      7.054122
  H      -6.763062     -6.196245      5.985828
  H      -7.452646     -3.842864      5.667386
  H      -9.045076     -4.330104      5.125046
  H      -8.685689     -6.427210      3.161436
  H      -9.425820     -4.865645      2.879003
  H      -8.992319     -5.638842      0.693475
  H      -7.408918     -6.298086      1.086834
  H      -7.654054     -3.934595     -0.225265
  H      -6.326198     -4.218784      0.911938
  H      -8.983651     -2.912473      1.687172
  H      -7.495980     -2.025549      1.356391
  H      -6.337228     -2.930739      3.220132
  H      -7.959029     -2.549021      3.848732
  H      -3.182670     -0.232498      7.669624
  H      -2.581310      0.078930      6.024649
  H      -1.424496     -0.190831      7.367338
  H      -1.852904     -2.147219      5.866548
  H      -2.841525     -2.595422      8.589033
  H      -1.123894     -2.438920      8.208107
  H      -1.290364     -4.358189      6.615925
  H      -1.515596     -4.729790      8.314317
  H      -2.411714     -6.997849      7.605616
  H      -4.166534     -6.975675      7.474496
  H      -3.672420     -7.217389      9.793136
  H      -2.369515     -6.043101      9.776161
  H      -4.876642     -5.448521     10.741242
  H      -3.808046     -4.219769     10.064192
  H      -6.106332     -4.127969      9.010153
  H      -5.897979     -5.787920      8.464626
  H      -4.462020     -3.260387      7.558098
  H      -5.292566     -4.465357      6.575882
  N      -4.953186     -2.532981      5.053894
  H      -5.789587     -2.708346      5.615070
  H      -5.186614     -1.743706      4.445748
  H      -4.200521     -2.238206      5.708476
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.485771981655
  N      -3.260423     -3.618233      2.426095
  C      -3.104988     -4.642780      1.385368
  C      -2.662834     -5.966361      1.990018
  N      -3.604714     -6.346315      3.069361
  C      -4.810347     -7.030161      2.534268
  C      -5.986170     -6.720197      3.441925
  N      -6.074206     -5.262112      3.612822
  Mo     -4.269325     -4.446633      3.999548
  N      -3.315582     -5.261415      5.586994
  C      -2.280587     -6.196451      5.110057
  C      -2.923186     -7.151991      4.117741
  H      -1.820159     -6.803459      5.908468
  H      -1.435901     -5.666534      4.625128
  H      -3.686558     -7.742320      4.644500
  H      -2.198014     -7.849227      3.657054
  H      -6.891525     -7.164538      3.003877
  H      -5.845214     -7.247633      4.408555
  H      -5.011721     -6.615760      1.536570
  H      -4.631956     -8.117844      2.432556
  H      -2.368792     -4.370867      0.614998
  H      -4.058616     -4.793990      0.840860
  H      -1.669363     -5.838152      2.442205
  H      -2.600561     -6.773203      1.233143
  C       1.543770     -1.802455      1.877691
  N       0.558512     -0.959700      2.546710
  C      -0.141978     -1.635514      3.638806
  C      -1.105108     -2.753165      3.216779
  C      -2.357794     -2.432474      2.350028
  C      -1.959265     -2.046836      0.904295
  C      -3.169349     -1.679184      0.038634
  C      -3.965448     -0.524548      0.655602
  C      -4.320027     -0.816909      2.116288
  C      -3.066232     -1.178760      2.910051
  C     -10.054190     -6.872847      5.849623
  N      -8.629024     -7.032341      5.583843
  C      -7.826774     -5.878737      6.000028
  C      -7.988243     -4.635856      5.125471
  C      -7.453282     -4.683650      3.668126
  C      -8.464933     -5.432074      2.767592
  C      -8.058784     -5.479633      1.284681
  C      -7.394240     -4.168654      0.818974
  C      -7.862786     -3.010865      1.696477
  C      -7.392820     -3.215318      3.141153
  C      -2.355147     -0.519227      6.914735
  N      -2.462460     -1.948849      6.643543
  C      -2.103488     -2.772588      7.800045
  C      -2.019839     -4.263770      7.485054
  C      -3.315792     -5.051054      7.072236
  C      -3.331084     -6.405957      7.833967
  C      -3.398805     -6.269775      9.366859
  C      -4.347016     -5.144056      9.824878
  C      -5.351319     -4.849837      8.715102
  C      -4.645102     -4.341015      7.450036
  H       2.237019     -2.317398      2.577764
  H       2.139797     -1.192003      1.185612
  H       1.036286     -2.576431      1.283912
  H       1.027503     -0.137140      2.927457
  H       0.576387     -2.088674      4.362135
  H      -0.699250     -0.864757      4.193900
  H      -0.546288     -3.569869      2.730348
  H      -1.509428     -3.181079      4.151633
  H      -1.362458     -2.839193      0.427245
  H      -1.280719     -1.183486      0.987014
  H      -2.833904     -1.405349     -0.974829
  H      -3.827403     -2.555956     -0.071024
  H      -4.878061     -0.331004      0.069260
  H      -3.355891      0.395892      0.609171
  H      -4.821891      0.055450      2.567648
  H      -5.027074     -1.662126      2.152530
  H      -3.280828     -1.313491      3.977525
  H      -2.356514     -0.337280      2.846616
  H     -10.278782     -6.539223      6.886380
  H     -10.486089     -6.130240      5.162426
  H     -10.570896     -7.826207      5.671753
  H      -8.289316     -7.855956      6.082206
  H      -8.063498     -5.582605      7.047806
  H      -6.767569     -6.177131      5.988145
  H      -7.457889     -3.824337      5.653014
  H      -9.046643     -4.320350      5.105275
  H      -8.673076     -6.435151      3.163473
  H      -9.414599     -4.878381      2.858598
  H      -8.962859     -5.672513      0.684052
  H      -7.382216     -6.326931      1.096867
  H      -7.616895     -3.977720     -0.242206
  H      -6.298529     -4.247674      0.909631
  H      -8.963400     -2.935652      1.647607
  H      -7.473488     -2.051281      1.319251
  H      -6.330726     -2.935326      3.203289
  H      -7.958036     -2.549512      3.813760
  H      -3.131508     -0.224390      7.637675
  H      -2.522848      0.047766      5.988140
  H      -1.372333     -0.223571      7.335656
  H      -1.844125     -2.197164      5.866332
  H      -2.845845     -2.583641      8.594161
  H      -1.124270     -2.454166      8.221153
  H      -1.287325     -4.395392      6.670902
  H      -1.562049     -4.736754      8.368660
  H      -2.450649     -7.017693      7.594361
  H      -4.205552     -6.967591      7.465707
  H      -3.731061     -7.235539      9.780582
  H      -2.390825     -6.102972      9.777794
  H      -4.857172     -5.424633     10.759037
  H      -3.775812     -4.226859     10.047657
  H      -6.096497     -4.105755      9.037996
  H      -5.918479     -5.770149      8.494395
  H      -4.482315     -3.260670      7.549764
  H      -5.312607     -4.481729      6.587682
  N      -4.957989     -2.524662      5.054462
  H      -5.798017     -2.694813      5.611663
  H      -5.183368     -1.735875      4.442797
  H      -4.205290     -2.234862      5.712057
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.486283125148
  N      -3.258619     -3.614103      2.422871
  C      -3.094890     -4.642978      1.388259
  C      -2.650161     -5.962192      2.000949
  N      -3.594138     -6.340160      3.078984
  C      -4.796618     -7.029968      2.542922
  C      -5.975959     -6.719067      3.445718
  N      -6.066423     -5.260340      3.613064
  Mo     -4.264937     -4.437824      4.000535
  N      -3.314873     -5.244122      5.594157
  C      -2.275783     -6.176305      5.122207
  C      -2.912761     -7.138674      4.132610
  H      -1.813206     -6.776300      5.924905
  H      -1.433413     -5.644493      4.635749
  H      -3.675403     -7.729515      4.659835
  H      -2.183882     -7.835032      3.676382
  H      -6.879104     -7.166400      3.005879
  H      -5.837023     -7.243799      4.413984
  H      -4.995816     -6.620545      1.542631
  H      -4.615157     -8.117547      2.446705
  H      -2.357069     -4.371262      0.619354
  H      -4.046117     -4.799557      0.841321
  H      -1.658731     -5.828478      2.455703
  H      -2.583055     -6.772467      1.248093
  C       1.537613     -1.794356      1.823611
  N       0.562183     -0.959895      2.516658
  C      -0.122380     -1.648554      3.611521
  C      -1.092124     -2.759260      3.190598
  C      -2.355468     -2.430894      2.343436
  C      -1.977984     -2.036288      0.894538
  C      -3.200988     -1.666942      0.049713
  C      -3.987745     -0.515315      0.683952
  C      -4.320978     -0.815239      2.148189
  C      -3.056268     -1.183121      2.922736
  C     -10.056757     -6.873155      5.838723
  N      -8.630344     -7.031436      5.578367
  C      -7.830179     -5.877383      5.996076
  C      -7.987980     -4.635448      5.120492
  C      -7.447830     -4.685813      3.664729
  C      -8.454756     -5.439117      2.763017
  C      -8.042485     -5.490475      1.281851
  C      -7.378192     -4.179511      0.815566
  C      -7.853210     -3.019788      1.686851
  C      -7.389206     -3.219307      3.134201
  C      -2.331331     -0.527672      6.917137
  N      -2.459144     -1.957590      6.653653
  C      -2.114149     -2.776171      7.817874
  C      -2.040352     -4.271479      7.520377
  C      -3.332039     -5.047619      7.081176
  C      -3.361627     -6.411521      7.826769
  C      -3.430296     -6.291886      9.360766
  C      -4.344630     -5.142006      9.825930
  C      -5.358417     -4.831892      8.729275
  C      -4.660505     -4.335839      7.454246
  H       2.241209     -2.317088      2.507480
  H       2.123159     -1.175311      1.130286
  H       1.021940     -2.561548      1.228127
  H       1.037360     -0.142096      2.900055
  H       0.606044     -2.111636      4.317811
  H      -0.670141     -0.884089      4.184995
  H      -0.540574     -3.572116      2.689301
  H      -1.485493     -3.195929      4.126178
  H      -1.386870     -2.824399      0.403775
  H      -1.300018     -1.171911      0.972461
  H      -2.881087     -1.389137     -0.967702
  H      -3.860438     -2.543764     -0.053246
  H      -4.908950     -0.319193      0.112164
  H      -3.379386      0.405791      0.633605
  H      -4.816305      0.054689      2.611358
  H      -5.027549     -1.660942      2.188366
  H      -3.255993     -1.327332      3.991910
  H      -2.347522     -0.340878      2.856844
  H     -10.285389     -6.538239      6.874187
  H     -10.487135     -6.132042      5.148977
  H     -10.571637     -7.827429      5.660495
  H      -8.291320     -7.853919      6.079086
  H      -8.070232     -5.579851      7.042666
  H      -6.771445     -6.176420      5.987838
  H      -7.458738     -3.823050      5.648985
  H      -9.046218     -4.319912      5.096952
  H      -8.662573     -6.441560      3.161239
  H      -9.406259     -4.887535      2.848599
  H      -8.943833     -5.686310      0.678027
  H      -7.363819     -6.337256      1.099345
  H      -7.595393     -3.992777     -0.247562
  H      -6.282833     -4.255591      0.912756
  H      -8.953701     -2.946510      1.632640
  H      -7.463868     -2.060656      1.308367
  H      -6.328385     -2.936871      3.200707
  H      -7.959408     -2.553639      3.802966
  H      -3.102185     -0.219220      7.640275
  H      -2.493398      0.037754      5.988616
  H      -1.343799     -0.243142      7.334933
  H      -1.845945     -2.219850      5.877538
  H      -2.860442     -2.573885      8.605201
  H      -1.135300     -2.462585      8.243336
  H      -1.287488     -4.423559      6.729123
  H      -1.612986     -4.737405      8.422913
  H      -2.487698     -7.029399      7.578285
  H      -4.241993     -6.958634      7.450531
  H      -3.794912     -7.250777      9.763660
  H      -2.419357     -6.160146      9.776270
  H      -4.845511     -5.404341     10.770383
  H      -3.748488     -4.237165     10.032612
  H      -6.087522     -4.075708      9.060536
  H      -5.942820     -5.743451      8.517356
  H      -4.498952     -3.254197      7.540869
  H      -5.330780     -4.487521      6.595405
  N      -4.959207     -2.517099      5.052444
  H      -5.802525     -2.682371      5.606626
  H      -5.178472     -1.728936      4.437875
  H      -4.208662     -2.228824      5.713624
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.486803959666
  N      -3.253753     -3.611745      2.416744
  C      -3.079280     -4.645822      1.389386
  C      -2.632647     -5.960599      2.011372
  N      -3.579403     -6.334812      3.088266
  C      -4.779387     -7.030353      2.552069
  C      -5.962393     -6.718657      3.451334
  N      -6.056806     -5.258458      3.615471
  Mo     -4.256647     -4.430241      3.999646
  N      -3.310875     -5.226684      5.600612
  C      -2.267741     -6.156550      5.135029
  C      -2.898608     -7.125528      4.147769
  H      -1.804774     -6.749836      5.942376
  H      -1.426642     -5.623585      4.647864
  H      -3.660644     -7.717048      4.675090
  H      -2.165540     -7.820878      3.696600
  H      -6.863257     -7.169737      3.010575
  H      -5.824048     -7.240725      4.421136
  H      -4.977558     -6.625265      1.549715
  H      -4.594352     -8.117711      2.460801
  H      -2.337813     -4.374431      0.623740
  H      -4.026846     -4.808562      0.838070
  H      -1.643393     -5.821528      2.469074
  H      -2.560586     -6.774891      1.263179
  C       1.536265     -1.783458      1.767636
  N       0.569235     -0.958545      2.483236
  C      -0.099556     -1.661548      3.579536
  C      -1.076061     -2.765089      3.159393
  C      -2.350111     -2.429795      2.334588
  C      -1.997344     -2.024326      0.882468
  C      -3.234986     -1.652497      0.062172
  C      -4.009845     -0.504198      0.717120
  C      -4.318534     -0.814035      2.184694
  C      -3.042093     -1.189578      2.936862
  C     -10.054410     -6.880649      5.831866
  N      -8.627213     -7.036998      5.574306
  C      -7.828579     -5.883078      5.994270
  C      -7.984370     -4.639770      5.120692
  C      -7.441094     -4.688513      3.665624
  C      -8.445328     -5.443740      2.762107
  C      -8.031078     -5.494984      1.281581
  C      -7.368158     -4.183102      0.816520
  C      -7.846539     -3.023732      1.686893
  C      -7.384401     -3.222377      3.135316
  C      -2.310071     -0.539959      6.906420
  N      -2.457221     -1.971103      6.656058
  C      -2.128174     -2.779124      7.832187
  C      -2.064384     -4.279741      7.559621
  C      -3.349402     -5.043941      7.089507
  C      -3.399803     -6.416526      7.820069
  C      -3.478569     -6.313467      9.354731
  C      -4.356539     -5.137691      9.822665
  C      -5.372592     -4.806496      8.734430
  C      -4.676298     -4.326134      7.451753
  H       2.249824     -2.312802      2.435964
  H       2.111324     -1.155129      1.073888
  H       1.013977     -2.544558      1.170083
  H       1.049544     -0.145437      2.870377
  H       0.639035     -2.135088      4.267749
  H      -0.636861     -0.904209      4.172221
  H      -0.532075     -3.573672      2.642600
  H      -1.457826     -3.211747      4.094853
  H      -1.413033     -2.807155      0.375569
  H      -1.320525     -1.158445      0.954961
  H      -2.933290     -1.369519     -0.959413
  H      -3.896754     -2.528893     -0.033483
  H      -4.940834     -0.304459      0.162724
  H      -3.402646      0.417497      0.662871
  H      -4.806561      0.052366      2.662090
  H      -5.023845     -1.660240      2.227819
  H      -3.225386     -1.346953      4.007200
  H      -2.334496     -0.346332      2.869685
  H     -10.285383     -6.546236      6.866970
  H     -10.484459     -6.139902      5.141510
  H     -10.567543     -7.835634      5.652506
  H      -8.287838     -7.859158      6.075315
  H      -8.070025     -5.586465      7.040870
  H      -6.770261     -6.182735      5.987126
  H      -7.454950     -3.828483      5.651078
  H      -9.042377     -4.323748      5.096629
  H      -8.652601     -6.446525      3.159897
  H      -9.398166     -4.894002      2.846090
  H      -8.931383     -5.692311      0.676671
  H      -7.350760     -6.340713      1.100187
  H      -7.582853     -3.997333     -0.247342
  H      -6.273163     -4.257625      0.916692
  H      -8.947044     -2.951884      1.630695
  H      -7.457840     -2.064001      1.309064
  H      -6.324009     -2.938805      3.203789
  H      -7.956681     -2.557736      3.803504
  H      -3.074274     -0.216560      7.630029
  H      -2.468809      0.020580      5.974370
  H      -1.317641     -0.264171      7.318568
  H      -1.848787     -2.249946      5.882605
  H      -2.881022     -2.559581      8.608786
  H      -1.151003     -2.468603      8.263537
  H      -1.286838     -4.457348      6.798288
  H      -1.674270     -4.733861      8.484737
  H      -2.531820     -7.040697      7.566861
  H      -4.284262     -6.947890      7.430949
  H      -3.881700     -7.262428      9.744529
  H      -2.467707     -6.220921      9.780431
  H      -4.853737     -5.381030     10.774185
  H      -3.733446     -4.248742     10.016963
  H      -6.083672     -4.035743      9.071151
  H      -5.976607     -5.706469      8.528313
  H      -4.512997     -3.243682      7.524964
  H      -5.346401     -4.487815      6.594294
  N      -4.956499     -2.512306      5.050616
  H      -5.800474     -2.674296      5.605481
  H      -5.174874     -1.726248      4.433142
  H      -4.207102     -2.219358      5.711246
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.487308802572
  N      -3.251909     -3.605803      2.415934
  C      -3.068172     -4.643948      1.394492
  C      -2.620251     -5.953856      2.025192
  N      -3.568871     -6.325618      3.101036
  C      -4.764885     -7.028064      2.565367
  C      -5.950162     -6.716905      3.461131
  N      -6.049046     -5.256704      3.620437
  Mo     -4.253159     -4.417979      4.004120
  N      -3.311121     -5.206441      5.611328
  C      -2.263511     -6.132981      5.150005
  C      -2.888045     -7.109004      4.165505
  H      -1.798627     -6.720416      5.960523
  H      -1.424832     -5.597516      4.661669
  H      -3.648724     -7.701998      4.693129
  H      -2.150433     -7.802732      3.719120
  H      -6.848626     -7.172510      3.020074
  H      -5.811723     -7.235195      4.433059
  H      -4.962200     -6.627934      1.560847
  H      -4.575769     -8.115132      2.479302
  H      -2.322042     -4.373213      0.632823
  H      -4.011717     -4.811797      0.837809
  H      -1.633260     -5.808720      2.485939
  H      -2.542542     -6.771743      1.281438
  C       1.532847     -1.774386      1.708688
  N       0.576241     -0.957447      2.447199
  C      -0.075683     -1.672958      3.545816
  C      -1.060221     -2.770324      3.129262
  C      -2.346791     -2.426887      2.326535
  C      -2.016682     -2.016668      0.870131
  C      -3.266663     -1.640528      0.071512
  C      -4.025310     -0.490349      0.741456
  C      -4.311980     -0.804341      2.212511
  C      -3.026475     -1.188939      2.945252
  C     -10.054907     -6.890570      5.821428
  N      -8.626405     -7.044688      5.570072
  C      -7.831368     -5.889316      5.992727
  C      -7.985132     -4.645853      5.118687
  C      -7.436644     -4.692864      3.665659
  C      -8.434250     -5.451933      2.758191
  C      -8.012840     -5.501262      1.279578
  C      -7.351275     -4.187142      0.818444
  C      -7.838671     -3.029170      1.685495
  C      -7.383886     -3.226480      3.136314
  C      -2.283790     -0.551123      6.891127
  N      -2.453710     -1.982657      6.656920
  C      -2.138165     -2.780202      7.843733
  C      -2.085693     -4.285923      7.595612
  C      -3.366557     -5.038873      7.101370
  C      -3.434266     -6.421495      7.813257
  C      -3.522858     -6.339993      9.349150
  C      -4.369540     -5.146183      9.826471
  C      -5.386778     -4.791183      8.746870
  C      -4.692282     -4.318293      7.459305
  H       2.256072     -2.310560      2.360951
  H       2.097598     -1.138211      1.013585
  H       1.002147     -2.529148      1.110475
  H       1.062744     -0.149241      2.836943
  H       0.673698     -2.155604      4.215813
  H      -0.601336     -0.922198      4.156694
  H      -0.524993     -3.575879      2.598183
  H      -1.428849     -3.225955      4.066100
  H      -1.441778     -2.798066      0.350513
  H      -1.338288     -1.151344      0.935080
  H      -2.981433     -1.357519     -0.954797
  H      -3.933749     -2.514268     -0.013593
  H      -4.964635     -0.285245      0.203251
  H      -3.415494      0.429115      0.680184
  H      -4.789777      0.061890      2.700575
  H      -5.019725     -1.648483      2.260291
  H      -3.196151     -1.354674      4.016437
  H      -2.317303     -0.347329      2.874662
  H     -10.290692     -6.555596      6.855259
  H     -10.483167     -6.151093      5.128589
  H     -10.565555     -7.846616      5.640763
  H      -8.287569     -7.865776      6.073170
  H      -8.077477     -5.592639      7.038323
  H      -6.772750     -6.187944      5.990073
  H      -7.457639     -3.834687      5.650775
  H      -9.043285     -4.330560      5.091467
  H      -8.639848     -6.455421      3.154867
  H      -9.389597     -4.905827      2.837816
  H      -8.909704     -5.700755      0.670301
  H      -7.329242     -6.345014      1.101044
  H      -7.559445     -4.002535     -0.246901
  H      -6.256681     -4.257909      0.926341
  H      -8.939066     -2.960643      1.623054
  H      -7.450893     -2.068213      1.309734
  H      -6.324917     -2.938690      3.210982
  H      -7.962668     -2.564858      3.801823
  H      -3.040057     -0.209694      7.614796
  H      -2.438680      0.002400      5.954295
  H      -1.285669     -0.285843      7.296237
  H      -1.853057     -2.280956      5.884804
  H      -2.894469     -2.543764      8.612146
  H      -1.161108     -2.473291      8.277790
  H      -1.288117     -4.487628      6.860965
  H      -1.727504     -4.727874      8.539277
  H      -2.571042     -7.049192      7.553446
  H      -4.321380     -6.937871      7.410332
  H      -3.959203     -7.281071      9.721696
  H      -2.513468     -6.284245      9.785213
  H      -4.863770     -5.379651     10.781988
  H      -3.724327     -4.272281     10.015970
  H      -6.082577     -4.010434      9.092138
  H      -6.006852     -5.680221      8.541206
  H      -4.527902     -3.235648      7.524793
  H      -5.363422     -4.485905      6.603969
  N      -4.958730     -2.504549      5.056803
  H      -5.805038     -2.664302      5.608934
  H      -5.173370     -1.717730      4.439018
  H      -4.211401     -2.211539      5.719595
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.487797665517
  N      -3.249506     -3.602063      2.413258
  C      -3.052946     -4.646261      1.399537
  C      -2.602512     -5.949920      2.041284
  N      -3.551763     -6.316519      3.118421
  C      -4.744272     -7.027494      2.587082
  C      -5.931990     -6.716160      3.480463
  N      -6.038864     -5.254753      3.630992
  Mo     -4.245839     -4.406564      4.010369
  N      -3.306953     -5.183546      5.625447
  C      -2.251491     -6.102711      5.168025
  C      -2.867796     -7.089279      4.188627
  H      -1.781403     -6.682230      5.980979
  H      -1.418189     -5.561371      4.676995
  H      -3.624444     -7.685437      4.718413
  H      -2.123843     -7.779743      3.747522
  H      -6.827622     -7.178971      3.041365
  H      -5.791181     -7.227438      4.456211
  H      -4.943374     -6.633581      1.580490
  H      -4.549276     -8.114114      2.507416
  H      -2.299824     -4.375867      0.644108
  H      -3.990722     -4.821605      0.835340
  H      -1.617464     -5.796886      2.504044
  H      -2.518565     -6.772886      1.303778
  C       1.532593     -1.756908      1.645592
  N       0.581724     -0.950113      2.402972
  C      -0.052592     -1.678372      3.503282
  C      -1.043496     -2.772487      3.092163
  C      -2.343437     -2.423225      2.315714
  C      -2.040399     -2.006592      0.854729
  C      -3.304452     -1.624205      0.081254
  C      -4.043296     -0.472084      0.769983
  C      -4.304803     -0.793403      2.244020
  C      -3.009787     -1.188324      2.954019
  C     -10.059527     -6.895365      5.809950
  N      -8.630311     -7.052732      5.566082
  C      -7.835174     -5.898667      5.993370
  C      -7.983118     -4.653329      5.119287
  C      -7.430378     -4.697601      3.668625
  C      -8.422241     -5.459375      2.757094
  C      -7.996465     -5.506753      1.279947
  C      -7.336895     -4.191003      0.821545
  C      -7.830780     -3.034603      1.687807
  C      -7.380976     -3.230527      3.140635
  C      -2.246468     -0.570854      6.857801
  N      -2.442875     -2.002723      6.649524
  C      -2.142700     -2.783739      7.851329
  C      -2.105661     -4.295455      7.634948
  C      -3.383481     -5.033823      7.115663
  C      -3.475404     -6.427050      7.806401
  C      -3.585229     -6.371631      9.343334
  C      -4.405451     -5.164902      9.831621
  C      -5.411191     -4.775753      8.753182
  C      -4.707477     -4.307038      7.466920
  H       2.266091     -2.295081      2.284449
  H       2.085892     -1.112381      0.948815
  H       0.997869     -2.509036      1.047518
  H       1.070358     -0.144819      2.795950
  H       0.708476     -2.166939      4.156120
  H      -0.567778     -0.934558      4.130466
  H      -0.516089     -3.574251      2.546879
  H      -1.395372     -3.238047      4.029644
  H      -1.476634     -2.786078      0.320255
  H      -1.360870     -1.141455      0.910779
  H      -3.038671     -1.339773     -0.949883
  H      -3.977937     -2.494296      0.007484
  H      -4.991989     -0.259203      0.251368
  H      -3.429917      0.444347      0.701562
  H      -4.772148      0.070654      2.745925
  H      -5.013131     -1.636112      2.294868
  H      -3.165848     -1.366774      4.025051
  H      -2.299374     -0.348160      2.881284
  H     -10.299922     -6.560180      6.842657
  H     -10.482008     -6.154477      5.115038
  H     -10.571411     -7.850126      5.626174
  H      -8.295917     -7.874967      6.070185
  H      -8.086234     -5.602246      7.038057
  H      -6.776866     -6.199274      5.996261
  H      -7.454694     -3.845285      5.653603
  H      -9.040470     -4.335311      5.089235
  H      -8.626687     -6.463467      3.151958
  H      -9.379302     -4.915847      2.833776
  H      -8.891165     -5.708578      0.668349
  H      -7.309951     -6.348537      1.102779
  H      -7.541066     -4.006575     -0.244514
  H      -6.242902     -4.260144      0.933914
  H      -8.931184     -2.969395      1.621345
  H      -7.444363     -2.072273      1.314071
  H      -6.322412     -2.939823      3.219631
  H      -7.963719     -2.570500      3.803936
  H      -2.992840     -0.205361      7.580081
  H      -2.397737     -0.030773      5.912693
  H      -1.241684     -0.316001      7.252662
  H      -1.852348     -2.328187      5.880049
  H      -2.902190     -2.524396      8.609323
  H      -1.164896     -2.480887      8.286410
  H      -1.287834     -4.525119      6.930182
  H      -1.782130     -4.722931      8.597546
  H      -2.615364     -7.057209      7.544315
  H      -4.362138     -6.926435      7.381834
  H      -4.056930     -7.304845      9.690618
  H      -2.581372     -6.354378      9.796947
  H      -4.908050     -5.397187     10.782966
  H      -3.740208     -4.308613     10.031469
  H      -6.091680     -3.985224      9.106200
  H      -6.047879     -5.650140      8.536562
  H      -4.538186     -3.225103      7.529074
  H      -5.376498     -4.476598      6.611057
  N      -4.959145     -2.501178      5.068349
  H      -5.807207     -2.662215      5.617440
  H      -5.173379     -1.713345      4.451431
  H      -4.215319     -2.203901      5.732131
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.488238481480
  N      -3.250030     -3.595998      2.413823
  C      -3.045721     -4.644083      1.405260
  C      -2.593821     -5.942045      2.055737
  N      -3.544406     -6.307368      3.131707
  C      -4.731259     -7.027075      2.600620
  C      -5.920273     -6.716020      3.489926
  N      -6.030396     -5.255856      3.633221
  Mo     -4.246780     -4.393071      4.014233
  N      -3.312345     -5.162538      5.635132
  C      -2.250396     -6.076480      5.181321
  C      -2.859808     -7.072573      4.207010
  H      -1.773568     -6.647204      5.997114
  H      -1.422853     -5.530615      4.686391
  H      -3.614854     -7.669382      4.738307
  H      -2.111941     -7.761954      3.770862
  H      -6.814166     -7.183406      3.051713
  H      -5.779439     -7.222093      4.468260
  H      -4.928902     -6.640701      1.590777
  H      -4.532165     -8.113396      2.528189
  H      -2.290372     -4.374647      0.652220
  H      -3.980249     -4.824362      0.837406
  H      -1.611138     -5.782330      2.520979
  H      -2.504030     -6.768807      1.323195
  C       1.515443     -1.744229      1.595945
  N       0.576416     -0.947164      2.377941
  C      -0.037763     -1.687338      3.481927
  C      -1.033325     -2.778849      3.074822
  C      -2.344663     -2.418932      2.316159
  C      -2.053572     -1.987085      0.856739
  C      -3.324043     -1.598279      0.097394
  C      -4.056092     -0.452317      0.802423
  C      -4.305883     -0.787798      2.275228
  C      -3.005919     -1.190735      2.972277
  C     -10.054143     -6.898507      5.806319
  N      -8.623815     -7.053875      5.567525
  C      -7.832456     -5.896877      5.994225
  C      -7.980067     -4.655204      5.114960
  C      -7.424019     -4.703390      3.665974
  C      -8.409042     -5.473032      2.754090
  C      -7.975196     -5.523212      1.279150
  C      -7.317338     -4.206344      0.820150
  C      -7.821253     -3.048718      1.677947
  C      -7.380027     -3.238105      3.133628
  C      -2.197358     -0.598879      6.817712
  N      -2.430371     -2.028614      6.639568
  C      -2.148319     -2.792729      7.856052
  C      -2.129085     -4.307736      7.665425
  C      -3.405380     -5.029733      7.124109
  C      -3.516565     -6.430395      7.794684
  C      -3.628499     -6.392587      9.332103
  C      -4.412729     -5.166694      9.831624
  C      -5.424814     -4.757772      8.766563
  C      -4.726655     -4.298078      7.473702
  H       2.261222     -2.287360      2.216106
  H       2.055148     -1.091690      0.895976
  H       0.971625     -2.491272      0.999689
  H       1.069892     -0.144183      2.769843
  H       0.734540     -2.180545      4.117749
  H      -0.545018     -0.951203      4.124764
  H      -0.513451     -3.574452      2.513906
  H      -1.370790     -3.253837      4.014733
  H      -1.493483     -2.760328      0.309732
  H      -1.373976     -1.122097      0.916021
  H      -3.067700     -1.305082     -0.933633
  H      -3.997138     -2.468327      0.023009
  H      -5.008661     -0.232920      0.293724
  H      -3.441761      0.463784      0.737379
  H      -4.768561      0.071655      2.789173
  H      -5.015086     -1.631056      2.322551
  H      -3.156099     -1.381896      4.042186
  H      -2.295617     -0.350104      2.904861
  H     -10.298805     -6.561356      6.837392
  H     -10.475755     -6.160141      5.108243
  H     -10.563729     -7.854636      5.623136
  H      -8.289699     -7.874246      6.074897
  H      -8.088085     -5.597586      7.036847
  H      -6.773577     -6.195148      6.002158
  H      -7.455338     -3.843142      5.648030
  H      -9.038213     -4.340329      5.080228
  H      -8.610568     -6.476629      3.152025
  H      -9.369053     -4.933773      2.824119
  H      -8.865870     -5.729404      0.663116
  H      -7.285253     -6.363507      1.108231
  H      -7.515282     -4.026727     -0.247935
  H      -6.223570     -4.269868      0.940303
  H      -8.921484     -2.988030      1.604469
  H      -7.436285     -2.086425      1.302683
  H      -6.323673     -2.941855      3.218904
  H      -7.970508     -2.579459      3.791490
  H      -2.934750     -0.199333      7.531301
  H      -2.334187     -0.075680      5.861079
  H      -1.186316     -0.361461      7.207885
  H      -1.851537     -2.386486      5.875653
  H      -2.907955     -2.510532      8.605933
  H      -1.168676     -2.495971      8.291593
  H      -1.298056     -4.561832      6.985431
  H      -1.838257     -4.725000      8.643137
  H      -2.666373     -7.071344      7.525735
  H      -4.410474     -6.909317      7.361284
  H      -4.131995     -7.314800      9.664471
  H      -2.627290     -6.413843      9.790746
  H      -4.906185     -5.386738     10.790605
  H      -3.725401     -4.325257     10.020665
  H      -6.087764     -3.956884      9.129367
  H      -6.078501     -5.620778      8.554588
  H      -4.554113     -3.216287      7.526993
  H      -5.399761     -4.472392      6.621704
  N      -4.966637     -2.488231      5.067078
  H      -5.817336     -2.645231      5.612984
  H      -5.174148     -1.700297      4.447887
  H      -4.221129     -2.196943      5.731302
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.488588941353
  N      -3.253863     -3.592634      2.416880
  C      -3.041778     -4.646145      1.414058
  C      -2.586700     -5.938345      2.073406
  N      -3.535903     -6.298216      3.152383
  C      -4.719011     -7.025090      2.625030
  C      -5.907788     -6.714760      3.512936
  N      -6.023399     -5.254686      3.646995
  Mo     -4.247025     -4.379942      4.026407
  N      -3.312298     -5.139337      5.651974
  C      -2.245096     -6.049405      5.200040
  C      -2.848835     -7.055394      4.232371
  H      -1.760968     -6.611869      6.017692
  H      -1.424017     -5.499504      4.699883
  H      -3.600714     -7.653203      4.766845
  H      -2.097342     -7.743394      3.800319
  H      -6.800453     -7.188114      3.078348
  H      -5.764145     -7.213294      4.494778
  H      -4.919044     -6.643754      1.613695
  H      -4.515303     -8.110884      2.557036
  H      -2.283387     -4.376634      0.664164
  H      -3.972623     -4.831781      0.842100
  H      -1.604345     -5.772205      2.537171
  H      -2.493992     -6.770206      1.347139
  C       1.491941     -1.717829      1.527601
  N       0.560173     -0.931881      2.329365
  C      -0.027895     -1.679946      3.441898
  C      -1.023862     -2.776898      3.048406
  C      -2.347784     -2.414977      2.312674
  C      -2.071768     -1.976208      0.852114
  C      -3.348339     -1.576720      0.107976
  C      -4.063945     -0.429268      0.827125
  C      -4.302333     -0.774203      2.299628
  C      -2.999471     -1.189264      2.983613
  C     -10.059660     -6.903696      5.783569
  N      -8.626000     -7.055397      5.563528
  C      -7.844290     -5.893777      5.995749
  C      -7.984895     -4.655790      5.109097
  C      -7.419308     -4.707456      3.664721
  C      -8.393564     -5.485762      2.749010
  C      -7.948509     -5.542010      1.277933
  C      -7.291896     -4.225563      0.816793
  C      -7.806150     -3.065148      1.665238
  C      -7.377289     -3.244466      3.125990
  C      -2.128474     -0.633582      6.794369
  N      -2.403556     -2.057690      6.642363
  C      -2.137263     -2.809455      7.870441
  C      -2.143121     -4.326844      7.698895
  C      -3.422874     -5.026200      7.138316
  C      -3.554805     -6.432959      7.788581
  C      -3.675453     -6.412484      9.326062
  C      -4.445825     -5.183418      9.839511
  C      -5.446726     -4.743387      8.776298
  C      -4.738507     -4.284180      7.488378
  H       2.255311     -2.254187      2.131991
  H       2.011153     -1.059019      0.818054
  H       0.944121     -2.469460      0.940799
  H       1.052763     -0.125074      2.714377
  H       0.759532     -2.168452      4.062733
  H      -0.530426     -0.950118      4.095560
  H      -0.508879     -3.565716      2.473872
  H      -1.338938     -3.258689      3.990832
  H      -1.521534     -2.749514      0.295243
  H      -1.387871     -1.114350      0.908257
  H      -3.102456     -1.280987     -0.924785
  H      -4.026513     -2.442853      0.038761
  H      -5.019683     -0.197657      0.329840
  H      -3.441839      0.481529      0.761602
  H      -4.756684      0.082639      2.825089
  H      -5.013818     -1.615117      2.346086
  H      -3.147131     -1.393005      4.051962
  H      -2.286281     -0.351086      2.920695
  H     -10.318835     -6.564412      6.810402
  H     -10.474525     -6.168713      5.077985
  H     -10.564054     -7.861889      5.596682
  H      -8.296110     -7.873592      6.077184
  H      -8.115339     -5.591226      7.033349
  H      -6.784366     -6.187913      6.019972
  H      -7.464176     -3.842103      5.643524
  H      -9.042862     -4.341299      5.064481
  H      -8.594348     -6.488098      3.150393
  H      -9.356088     -4.949792      2.808629
  H      -8.834100     -5.754618      0.656722
  H      -7.254691     -6.381030      1.116376
  H      -7.483161     -4.051541     -0.253399
  H      -6.199021     -4.286366      0.944018
  H      -8.905997     -3.009378      1.582617
  H      -7.421760     -2.103451      1.287887
  H      -6.322661     -2.943516      3.219652
  H      -7.975807     -2.584343      3.774820
  H      -2.851195     -0.199863      7.503164
  H      -2.253838     -0.124806      5.828662
  H      -1.109191     -0.418112      7.176249
  H      -1.841212     -2.448594      5.881070
  H      -2.891652     -2.504190      8.616866
  H      -1.152461     -2.524092      8.302371
  H      -1.303721     -4.603933      7.039369
  H      -1.884158     -4.741864      8.686560
  H      -2.708163     -7.078841      7.519512
  H      -4.450177     -6.897153      7.341639
  H      -4.194724     -7.331673      9.642338
  H      -2.677479     -6.453946      9.790291
  H      -4.947755     -5.411198     10.792107
  H      -3.747098     -4.354666     10.044549
  H      -6.094438     -3.934279      9.147785
  H      -6.116281     -5.590774      8.550829
  H      -4.555605     -3.204358      7.544966
  H      -5.412192     -4.452102      6.635779
  N      -4.972366     -2.479076      5.082393
  H      -5.828938     -2.637148      5.618336
  H      -5.171494     -1.686929      4.465621
  H      -4.231256     -2.195776      5.753684
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.488835798883
  N      -3.248169     -3.588846      2.407135
  C      -3.027661     -4.647906      1.412472
  C      -2.573077     -5.934900      2.082563
  N      -3.525558     -6.288517      3.160773
  C      -4.706061     -7.023030      2.636548
  C      -5.896160     -6.711412      3.524486
  N      -6.018042     -5.250313      3.652968
  Mo     -4.243511     -4.365154      4.020518
  N      -3.311795     -5.113000      5.654172
  C      -2.241321     -6.022276      5.210027
  C      -2.839503     -7.035984      4.247367
  H      -1.756840     -6.576885      6.032557
  H      -1.421806     -5.472348      4.707437
  H      -3.591206     -7.632526      4.783475
  H      -2.084730     -7.724537      3.821832
  H      -6.787712     -7.190715      3.094715
  H      -5.748277     -7.204834      4.508362
  H      -4.907506     -6.648405      1.622955
  H      -4.498028     -8.108434      2.575069
  H      -2.264829     -4.380301      0.665845
  H      -3.954631     -4.838495      0.836020
  H      -1.592821     -5.763512      2.549016
  H      -2.475960     -6.771914      1.362658
  C       1.497701     -1.715297      1.471967
  N       0.577451     -0.937320      2.294258
  C       0.002261     -1.699395      3.405482
  C      -1.003391     -2.788172      3.012711
  C      -2.337044     -2.415994      2.299480
  C      -2.084276     -1.971286      0.836273
  C      -3.371918     -1.565380      0.116613
  C      -4.068274     -0.416756      0.852520
  C      -4.284013     -0.768312      2.326713
  C      -2.973400     -1.194768      2.989631
  C     -10.046741     -6.931691      5.780228
  N      -8.611777     -7.072163      5.560812
  C      -7.838290     -5.907122      5.998299
  C      -7.985235     -4.666569      5.116473
  C      -7.418843     -4.711530      3.671936
  C      -8.390552     -5.492325      2.755149
  C      -7.945585     -5.545272      1.284079
  C      -7.292657     -4.226314      0.825324
  C      -7.811581     -3.068244      1.674538
  C      -7.384209     -3.247739      3.135973
  C      -2.104964     -0.634089      6.808017
  N      -2.409859     -2.053360      6.658483
  C      -2.151254     -2.804436      7.888212
  C      -2.168865     -4.323208      7.727530
  C      -3.441153     -5.013965      7.141590
  C      -3.587081     -6.428955      7.773531
  C      -3.724912     -6.427535      9.310188
  C      -4.480400     -5.192923      9.831143
  C      -5.472229     -4.730471      8.769342
  C      -4.757122     -4.270610      7.484296
  H       2.267947     -2.259324      2.060572
  H       2.008722     -1.048844      0.763584
  H       0.941706     -2.459584      0.883445
  H       1.077750     -0.136193      2.682086
  H       0.797078     -2.198514      4.007801
  H      -0.487590     -0.977612      4.076910
  H      -0.498904     -3.572502      2.422360
  H      -1.305998     -3.280512      3.955802
  H      -1.546690     -2.743777      0.266104
  H      -1.396981     -1.111812      0.884968
  H      -3.143646     -1.268188     -0.919805
  H      -4.055428     -2.428733      0.058034
  H      -5.031275     -0.177860      0.372989
  H      -3.442617      0.491148      0.780954
  H      -4.726341      0.087580      2.864082
  H      -4.998090     -1.606323      2.377237
  H      -3.108048     -1.409552      4.057530
  H      -2.257557     -0.359010      2.925377
  H     -10.309100     -6.598812      6.808333
  H     -10.466386     -6.196620      5.077525
  H     -10.543917     -7.892728      5.588768
  H      -8.276559     -7.890123      6.071290
  H      -8.112296     -5.609827      7.036789
  H      -6.776801     -6.195264      6.022858
  H      -7.467743     -3.852856      5.653030
  H      -9.044633     -4.356612      5.073953
  H      -8.588328     -6.495760      3.154950
  H      -9.355179     -4.959976      2.815534
  H      -8.830599     -5.759458      0.662615
  H      -7.249513     -6.382219      1.121301
  H      -7.483048     -4.051900     -0.244991
  H      -6.199946     -4.284071      0.954076
  H      -8.911498     -3.015636      1.590265
  H      -7.429709     -2.104845      1.298779
  H      -6.331100     -2.941636      3.232124
  H      -7.987285     -2.592129      3.785221
  H      -2.810563     -0.186435      7.525194
  H      -2.230566     -0.120758      5.844746
  H      -1.077795     -0.438976      7.179700
  H      -1.862545     -2.456478      5.893784
  H      -2.905213     -2.489177      8.631047
  H      -1.165633     -2.525593      8.322378
  H      -1.315584     -4.617751      7.093662
  H      -1.939895     -4.729841      8.725346
  H      -2.740794     -7.074182      7.502665
  H      -4.479979     -6.882806      7.311331
  H      -4.263768     -7.341068      9.609548
  H      -2.732780     -6.491444      9.784409
  H      -4.987275     -5.421204     10.781118
  H      -3.771301     -4.375593     10.043435
  H      -6.110069     -3.916209      9.146543
  H      -6.151809     -5.567118      8.536106
  H      -4.573475     -3.190893      7.540988
  H      -5.426483     -4.438878      6.628356
  N      -4.972077     -2.464050      5.073324
  H      -5.833572     -2.616402      5.603611
  H      -5.162024     -1.671714      4.454214
  H      -4.235735     -2.180923      5.749578
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.489048191851
  N      -3.248215     -3.592689      2.412295
  C      -3.023618     -4.656467      1.423646
  C      -2.566872     -5.939007      2.101092
  N      -3.518895     -6.285539      3.181642
  C      -4.698825     -7.022333      2.659656
  C      -5.888532     -6.711519      3.547423
  N      -6.011771     -5.249621      3.673400
  Mo     -4.239831     -4.358650      4.035077
  N      -3.302055     -5.095765      5.669810
  C      -2.233542     -6.008894      5.228474
  C      -2.832942     -7.027965      4.272369
  H      -1.745540     -6.556977      6.053538
  H      -1.416933     -5.461474      4.719195
  H      -3.584714     -7.621104      4.812094
  H      -2.079011     -7.719270      3.849811
  H      -6.780190     -7.192758      3.120391
  H      -5.739888     -7.202309      4.532032
  H      -4.902652     -6.648500      1.646213
  H      -4.488813     -8.107370      2.598257
  H      -2.260281     -4.389576      0.677560
  H      -3.948594     -4.852232      0.846005
  H      -1.586021     -5.764675      2.565198
  H      -2.470311     -6.780855      1.386888
  C       1.470615     -1.687310      1.396970
  N       0.561916     -0.922654      2.243911
  C       0.013882     -1.697162      3.359915
  C      -0.993682     -2.789754      2.979735
  C      -2.340695     -2.417778      2.294390
  C      -2.110971     -1.967453      0.828600
  C      -3.408120     -1.554891      0.130043
  C      -4.088115     -0.406782      0.881256
  C      -4.286158     -0.767070      2.355308
  C      -2.969231     -1.201483      3.000474
  C     -10.064409     -6.932633      5.742407
  N      -8.625092     -7.067574      5.549023
  C      -7.864112     -5.898870      5.997752
  C      -7.997875     -4.660864      5.110490
  C      -7.413109     -4.710355      3.673401
  C      -8.374811     -5.493431      2.747468
  C      -7.912692     -5.554119      1.282266
  C      -7.249421     -4.239477      0.826308
  C      -7.774952     -3.075762      1.664132
  C      -7.370007     -3.249109      3.132809
  C      -2.058455     -0.650982      6.805570
  N      -2.397556     -2.063905      6.672439
  C      -2.148102     -2.808635      7.908691
  C      -2.176419     -4.328320      7.759462
  C      -3.445374     -5.011025      7.155558
  C      -3.599990     -6.430334      7.772425
  C      -3.750054     -6.441838      9.307831
  C      -4.511043     -5.212032      9.834975
  C      -5.489213     -4.732189      8.768776
  C      -4.760742     -4.264940      7.493730
  H       2.258363     -2.228540      1.964610
  H       1.960301     -1.012188      0.681729
  H       0.908160     -2.432584      0.815824
  H       1.063467     -0.119804      2.626157
  H       0.823953     -2.195198      3.942037
  H      -0.467904     -0.984871      4.047068
  H      -0.496420     -3.564631      2.371332
  H      -1.271062     -3.289576      3.924897
  H      -1.585639     -2.740296      0.247593
  H      -1.419726     -1.110804      0.869346
  H      -3.195543     -1.254923     -0.908851
  H      -4.094055     -2.416640      0.080526
  H      -5.055988     -0.158982      0.416347
  H      -3.457351      0.497380      0.806236
  H      -4.719161      0.086324      2.904161
  H      -5.001615     -1.603630      2.409896
  H      -3.096496     -1.427152      4.067293
  H      -2.253333     -0.365952      2.937689
  H     -10.347125     -6.600810      6.765429
  H     -10.474349     -6.199531      5.031954
  H     -10.554232     -7.895684      5.542156
  H      -8.296011     -7.883572      6.066571
  H      -8.158926     -5.599994      7.029954
  H      -6.802335     -6.183308      6.043420
  H      -7.486457     -3.846269      5.652208
  H      -9.056285     -4.349917      5.053115
  H      -8.579601     -6.494780      3.149067
  H      -9.338947     -4.958679      2.793796
  H      -8.790979     -5.768002      0.651188
  H      -7.218029     -6.394479      1.131277
  H      -7.426721     -4.067964     -0.246759
  H      -6.158587     -4.302251      0.967300
  H      -8.873424     -3.020642      1.564156
  H      -7.385109     -2.115287      1.289309
  H      -6.318238     -2.943096      3.244424
  H      -7.982524     -2.590344      3.770037
  H      -2.744964     -0.178937      7.525723
  H      -2.181300     -0.143224      5.838901
  H      -1.023170     -0.476617      7.165459
  H      -1.865036     -2.487826      5.908236
  H      -2.899789     -2.481880      8.649147
  H      -1.160935     -2.533684      8.342096
  H      -1.313929     -4.636112      7.145567
  H      -1.974338     -4.731192      8.764245
  H      -2.752325     -7.075690      7.504925
  H      -4.489846     -6.878091      7.298717
  H      -4.290474     -7.358816      9.594232
  H      -2.762057     -6.509906      9.789041
  H      -5.031118     -5.453456     10.774547
  H      -3.805347     -4.397788     10.069085
  H      -6.121738     -3.915544      9.149882
  H      -6.175049     -5.559224      8.520487
  H      -4.572755     -3.186364      7.558875
  H      -5.424618     -4.425367      6.631510
  N      -4.963406     -2.456027      5.091112
  H      -5.825253     -2.607378      5.621171
  H      -5.150276     -1.661599      4.473856
  H      -4.224265     -2.177343      5.765805
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.489215017375
  N      -3.252484     -3.589695      2.412130
  C      -3.021674     -4.660033      1.431838
  C      -2.560554     -5.935750      2.119164
  N      -3.513536     -6.276829      3.200461
  C      -4.690376     -7.019990      2.679981
  C      -5.883520     -6.707829      3.562892
  N      -6.009518     -5.245086      3.684019
  Mo     -4.242387     -4.346535      4.043532
  N      -3.303812     -5.071911      5.682688
  C      -2.230376     -5.979803      5.243350
  C      -2.826336     -7.009936      4.297026
  H      -1.731799     -6.515017      6.070554
  H      -1.422796     -5.428709      4.724376
  H      -3.576383     -7.600911      4.841529
  H      -2.070580     -7.702258      3.879379
  H      -6.774201     -7.191640      3.136756
  H      -5.737401     -7.194058      4.549851
  H      -4.893374     -6.651549      1.664424
  H      -4.476306     -8.104519      2.623630
  H      -2.258240     -4.394206      0.685426
  H      -3.944190     -4.863872      0.853174
  H      -1.580958     -5.754102      2.583124
  H      -2.459922     -6.783053      1.412069
  C       1.456604     -1.660925      1.354128
  N       0.553888     -0.909987      2.219448
  C       0.021310     -1.697745      3.332574
  C      -0.987829     -2.790392      2.953669
  C      -2.342245     -2.415842      2.286411
  C      -2.123867     -1.967926      0.817521
  C      -3.422172     -1.543716      0.128578
  C      -4.084533     -0.389203      0.885526
  C      -4.277175     -0.751717      2.359274
  C      -2.960412     -1.197306      2.997693
  C     -10.057939     -6.952576      5.729532
  N      -8.616118     -7.074097      5.546599
  C      -7.869087     -5.898410      5.999666
  C      -8.005282     -4.662608      5.109877
  C      -7.413572     -4.710458      3.675804
  C      -8.368094     -5.497844      2.745923
  C      -7.898671     -5.560928      1.283426
  C      -7.231140     -4.247939      0.830362
  C      -7.764270     -3.082294      1.661124
  C      -7.373724     -3.250213      3.134654
  C      -1.998253     -0.678831      6.782468
  N      -2.385258     -2.081121      6.673548
  C      -2.152529     -2.814944      7.920179
  C      -2.199018     -4.336435      7.791945
  C      -3.463635     -5.006989      7.167150
  C      -3.629471     -6.432752      7.762711
  C      -3.781815     -6.462652      9.297960
  C      -4.532073     -5.232072      9.838967
  C      -5.508601     -4.733890      8.779681
  C      -4.779248     -4.262172      7.506093
  H       2.254299     -2.203334      1.906632
  H       1.933928     -0.976184      0.639655
  H       0.891544     -2.403791      0.772412
  H       1.054867     -0.108145      2.603735
  H       0.839904     -2.198823      3.899978
  H      -0.455290     -0.994489      4.032526
  H      -0.494216     -3.554343      2.328779
  H      -1.247348     -3.301237      3.896765
  H      -1.611985     -2.747250      0.233141
  H      -1.424126     -1.117775      0.850978
  H      -3.215035     -1.246275     -0.912076
  H      -4.115787     -2.399565      0.085573
  H      -5.052104     -0.128617      0.427059
  H      -3.442790      0.507045      0.808771
  H      -4.700746      0.103083      2.913354
  H      -4.997706     -1.583098      2.415780
  H      -3.087235     -1.425757      4.064088
  H      -2.239741     -0.365992      2.935332
  H     -10.351807     -6.625965      6.751124
  H     -10.469284     -6.221684      5.017609
  H     -10.537432     -7.919580      5.523289
  H      -8.283318     -7.887042      6.066529
  H      -8.175423     -5.600462      7.028769
  H      -6.805305     -6.173774      6.054878
  H      -7.501177     -3.844241      5.653396
  H      -9.065217     -4.357747      5.046914
  H      -8.572264     -6.499033      3.148279
  H      -9.333618     -4.965088      2.786562
  H      -8.773996     -5.774134      0.647979
  H      -7.204764     -6.402738      1.136782
  H      -7.399726     -4.078067     -0.244405
  H      -6.141898     -4.312181      0.980206
  H      -8.861884     -3.029246      1.550756
  H      -7.372333     -2.122420      1.287157
  H      -6.325140     -2.937873      3.258450
  H      -7.997610     -2.594552      3.763947
  H      -2.661348     -0.171920      7.500950
  H      -2.111763     -0.181080      5.809349
  H      -0.954727     -0.534187      7.131695
  H      -1.871893     -2.534556      5.912855
  H      -2.901674     -2.469877      8.655035
  H      -1.163495     -2.547145      8.353657
  H      -1.326848     -4.666855      7.204331
  H      -2.029525     -4.729245      8.806879
  H      -2.787544     -7.082722      7.488042
  H      -4.522371     -6.866466      7.282033
  H      -4.330240     -7.378522      9.572405
  H      -2.795168     -6.545588      9.779583
  H      -5.052080     -5.479549     10.776962
  H      -3.821015     -4.424544     10.080549
  H      -6.130469     -3.913694      9.170581
  H      -6.204720     -5.550806      8.526576
  H      -4.590856     -3.183812      7.572970
  H      -5.442920     -4.420885      6.643170
  N      -4.965895     -2.442033      5.100683
  H      -5.829210     -2.591557      5.628600
  H      -5.147139     -1.644981      4.485512
  H      -4.224328     -2.171347      5.776314
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.489371579246
  N      -3.244394     -3.591890      2.418175
  C      -3.009450     -4.665902      1.443177
  C      -2.553254     -5.937557      2.139271
  N      -3.510433     -6.273123      3.218373
  C      -4.685920     -7.018092      2.698547
  C      -5.879313     -6.704466      3.579288
  N      -6.005754     -5.243138      3.697876
  Mo     -4.241761     -4.336719      4.052576
  N      -3.301681     -5.054732      5.695369
  C      -2.230625     -5.967076      5.259998
  C      -2.827321     -7.002012      4.319490
  H      -1.731710     -6.497231      6.089865
  H      -1.423746     -5.418881      4.737014
  H      -3.579138     -7.588718      4.866241
  H      -2.072027     -7.697926      3.906783
  H      -6.770461     -7.189231      3.155092
  H      -5.734306     -7.187423      4.567904
  H      -4.887179     -6.651960      1.681785
  H      -4.471847     -8.102749      2.644545
  H      -2.241092     -4.404858      0.700081
  H      -3.928027     -4.871873      0.858867
  H      -1.575933     -5.752977      2.606821
  H      -2.449590     -6.788907      1.437575
  C       1.434538     -1.641938      1.271925
  N       0.551291     -0.905432      2.169295
  C       0.050441     -1.709653      3.285347
  C      -0.966272     -2.799914      2.917445
  C      -2.336983     -2.418352      2.281191
  C      -2.142989     -1.961300      0.810772
  C      -3.450460     -1.530222      0.144807
  C      -4.097050     -0.378024      0.917670
  C      -4.268563     -0.751180      2.391034
  C      -2.943988     -1.204743      3.009094
  C     -10.063870     -6.968829      5.699699
  N      -8.620168     -7.084074      5.528284
  C      -7.881245     -5.908349      5.994451
  C      -8.012556     -4.668738      5.109300
  C      -7.410923     -4.711717      3.679517
  C      -8.355556     -5.499287      2.740385
  C      -7.871373     -5.557584      1.282361
  C      -7.195775     -4.244001      0.841669
  C      -7.739556     -3.079347      1.665861
  C      -7.370766     -3.249738      3.144257
  C      -1.971092     -0.694314      6.765942
  N      -2.388080     -2.089539      6.680812
  C      -2.161909     -2.811514      7.934825
  C      -2.213442     -4.333389      7.818091
  C      -3.472584     -4.999333      7.180801
  C      -3.640493     -6.427405      7.769188
  C      -3.804341     -6.463105      9.303188
  C      -4.577769     -5.246993      9.844892
  C      -5.536820     -4.739575      8.773847
  C      -4.789621     -4.254696      7.515593
  H       2.248632     -2.186805      1.797559
  H       1.890299     -0.946902      0.553316
  H       0.858253     -2.381161      0.696650
  H       1.058897     -0.105610      2.549476
  H       0.884747     -2.217295      3.823407
  H      -0.409055     -1.017826      4.007940
  H      -0.485411     -3.553917      2.270753
  H      -1.201074     -3.325001      3.861244
  H      -1.644025     -2.738600      0.212994
  H      -1.440526     -1.112934      0.838823
  H      -3.259086     -1.229525     -0.897880
  H      -4.146581     -2.384343      0.110523
  H      -5.070605     -0.111308      0.475663
  H      -3.453009      0.516192      0.837227
  H      -4.680792      0.100875      2.957890
  H      -4.991671     -1.580886      2.451419
  H      -3.060101     -1.442314      4.074879
  H      -2.223174     -0.373622      2.945871
  H     -10.368018     -6.652683      6.721618
  H     -10.471291     -6.232791      4.990824
  H     -10.538243     -7.935482      5.480299
  H      -8.289044     -7.899204      6.045864
  H      -8.198658     -5.616152      7.021954
  H      -6.817147     -6.180495      6.058465
  H      -7.511731     -3.852272      5.659050
  H      -9.072158     -4.363810      5.040763
  H      -8.560819     -6.501845      3.138863
  H      -9.322413     -4.968447      2.773843
  H      -8.740183     -5.766480      0.636605
  H      -7.177935     -6.400568      1.140009
  H      -7.349103     -4.071492     -0.234982
  H      -6.108640     -4.309952      1.007430
  H      -8.835440     -3.025426      1.539783
  H      -7.342080     -2.119225      1.298479
  H      -6.326297     -2.931339      3.285972
  H      -8.008915     -2.600607      3.765842
  H      -2.614241     -0.163179      7.485186
  H      -2.085985     -0.207041      5.787675
  H      -0.920805     -0.567044      7.101212
  H      -1.890216     -2.565996      5.924561
  H      -2.911119     -2.458586      8.666005
  H      -1.172701     -2.543921      8.367610
  H      -1.335305     -4.673982      7.245294
  H      -2.060048     -4.719774      8.838206
  H      -2.794289     -7.073653      7.498922
  H      -4.527977     -6.863299      7.280940
  H      -4.337820     -7.389140      9.572271
  H      -2.818885     -6.530624      9.790021
  H      -5.116239     -5.513561     10.767115
  H      -3.880914     -4.436146     10.115002
  H      -6.164222     -3.922863      9.163273
  H      -6.229376     -5.553482      8.503291
  H      -4.598437     -3.177649      7.598941
  H      -5.444348     -4.399814      6.643336
  N      -4.958375     -2.428304      5.111987
  H      -5.826026     -2.574299      5.633733
  H      -5.129998     -1.626731      4.499776
  H      -4.219288     -2.164961      5.794240
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.489542371294
  N      -3.242227     -3.600360      2.423855
  C      -3.002297     -4.679448      1.456550
  C      -2.541572     -5.945617      2.160285
  N      -3.498059     -6.276028      3.241808
  C      -4.674321     -7.022948      2.725559
  C      -5.871806     -6.705562      3.600490
  N      -5.997510     -5.242218      3.715142
  Mo     -4.231914     -4.339927      4.068802
  N      -3.285318     -5.044635      5.712944
  C      -2.214228     -5.956095      5.278644
  C      -2.812918     -6.998071      4.346257
  H      -1.709191     -6.477535      6.110008
  H      -1.412360     -5.408211      4.747647
  H      -3.563596     -7.580960      4.898574
  H      -2.058638     -7.696726      3.935950
  H      -6.761142     -7.190507      3.173056
  H      -5.733887     -7.185989      4.591504
  H      -4.874234     -6.660085      1.707294
  H      -4.459374     -8.107582      2.675446
  H      -2.234383     -4.420438      0.711977
  H      -3.919155     -4.894410      0.872328
  H      -1.564731     -5.755494      2.626431
  H      -2.435980     -6.801207      1.463954
  C       1.407009     -1.605509      1.201274
  N       0.528874     -0.885815      2.117017
  C       0.054893     -1.703000      3.233840
  C      -0.961063     -2.796280      2.876512
  C      -2.344391     -2.422124      2.270583
  C      -2.182951     -1.963248      0.796397
  C      -3.504035     -1.534022      0.157304
  C      -4.138031     -0.384508      0.944804
  C      -4.281342     -0.763267      2.419576
  C      -2.943994     -1.214396      3.012120
  C     -10.095401     -6.944083      5.669843
  N      -8.650571     -7.067464      5.515457
  C      -7.910062     -5.895698      5.988223
  C      -8.020539     -4.656527      5.099573
  C      -7.400657     -4.705491      3.677556
  C      -8.336321     -5.487839      2.724883
  C      -7.828871     -5.551652      1.274814
  C      -7.127026     -4.247458      0.847866
  C      -7.677210     -3.074605      1.656092
  C      -7.344450     -3.244305      3.143337
  C      -1.938261     -0.713909      6.761818
  N      -2.391282     -2.099183      6.698106
  C      -2.170393     -2.811621      7.958477
  C      -2.224138     -4.334283      7.854053
  C      -3.471178     -5.001215      7.198348
  C      -3.641588     -6.434258      7.775384
  C      -3.819591     -6.481595      9.307241
  C      -4.602591     -5.271942      9.849247
  C      -5.551732     -4.757716      8.771799
  C      -4.794864     -4.263376      7.522691
  H       2.235147     -2.144314      1.711100
  H       1.843826     -0.900344      0.480774
  H       0.831173     -2.348047      0.629808
  H       1.031690     -0.083118      2.496322
  H       0.902225     -2.211739      3.750315
  H      -0.393802     -1.020242      3.971637
  H      -0.486455     -3.539048      2.212161
  H      -1.172425     -3.331612      3.817119
  H      -1.696391     -2.740008      0.187707
  H      -1.481731     -1.113355      0.811019
  H      -3.333381     -1.231635     -0.888497
  H      -4.199717     -2.389192      0.135892
  H      -5.119953     -0.118219      0.521517
  H      -3.496574      0.510733      0.855757
  H      -4.685181      0.085787      2.997066
  H      -5.001467     -1.594639      2.490123
  H      -3.040417     -1.456675      4.078649
  H      -2.227596     -0.379835      2.940167
  H     -10.410461     -6.629380      6.688936
  H     -10.489650     -6.203467      4.958316
  H     -10.572766     -7.907219      5.441536
  H      -8.329628     -7.883431      6.038151
  H      -8.238738     -5.599356      7.011108
  H      -6.848948     -6.175083      6.065706
  H      -7.519894     -3.842818      5.653699
  H      -9.076850     -4.343820      5.017478
  H      -8.554553     -6.488408      3.121237
  H      -9.299551     -4.949750      2.743293
  H      -8.688927     -5.748202      0.613662
  H      -7.144621     -6.403909      1.143640
  H      -7.252144     -4.075455     -0.232541
  H      -6.045307     -4.326628      1.041309
  H      -8.769307     -3.010251      1.504553
  H      -7.261814     -2.119594      1.295183
  H      -6.303097     -2.928157      3.311077
  H      -7.996773     -2.594071      3.748793
  H      -2.554209     -0.160396      7.487940
  H      -2.059409     -0.232035      5.781806
  H      -0.879212     -0.610373      7.076865
  H      -1.915326     -2.598438      5.942436
  H      -2.921582     -2.452456      8.684500
  H      -1.181744     -2.542762      8.391141
  H      -1.335928     -4.682618      7.300925
  H      -2.087574     -4.710644      8.880040
  H      -2.794705     -7.079002      7.504111
  H      -4.525939     -6.866776      7.278649
  H      -4.351868     -7.411217      9.565332
  H      -2.838308     -6.549737      9.802998
  H      -5.151851     -5.548158     10.762336
  H      -3.913445     -4.460906     10.136637
  H      -6.182892     -3.943706      9.161060
  H      -6.242046     -5.570367      8.491947
  H      -4.609730     -3.185609      7.612974
  H      -5.440223     -4.406223      6.643010
  N      -4.941494     -2.429998      5.134427
  H      -5.810691     -2.573225      5.654533
  H      -5.106998     -1.623481      4.526887
  H      -4.202118     -2.173952      5.820227
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.489695069591
  N      -3.242474     -3.604517      2.427148
  C      -2.996222     -4.690687      1.468998
  C      -2.533977     -5.949579      2.184019
  N      -3.492622     -6.273703      3.265639
  C      -4.667215     -7.024381      2.751224
  C      -5.867899     -6.700627      3.620111
  N      -5.994610     -5.236025      3.728210
  Mo     -4.230289     -4.333923      4.080262
  N      -3.283113     -5.027704      5.729893
  C      -2.210981     -5.939360      5.299096
  C      -2.808991     -6.988952      4.374963
  H      -1.701797     -6.452569      6.133394
  H      -1.412578     -5.392643      4.762316
  H      -3.560210     -7.567217      4.931150
  H      -2.055003     -7.691181      3.970086
  H      -6.755824     -7.186700      3.190648
  H      -5.734649     -7.176826      4.613927
  H      -4.863771     -6.669214      1.729569
  H      -4.451902     -8.109312      2.709680
  H      -2.225846     -4.435611      0.725337
  H      -3.909521     -4.913645      0.881861
  H      -1.559503     -5.752099      2.651964
  H      -2.423209     -6.810414      1.494907
  C       1.382747     -1.572145      1.146529
  N       0.506957     -0.865711      2.074731
  C       0.055711     -1.691790      3.194553
  C      -0.956642     -2.791291      2.845752
  C      -2.350526     -2.423707      2.259466
  C      -2.210180     -1.969959      0.781285
  C      -3.538804     -1.538866      0.159146
  C      -4.157056     -0.384419      0.952030
  C      -4.284096     -0.762893      2.428278
  C      -2.941792     -1.216422      3.007186
  C     -10.103326     -6.948829      5.643450
  N      -8.656685     -7.067977      5.505200
  C      -7.925148     -5.893888      5.986719
  C      -8.030342     -4.654976      5.096450
  C      -7.398630     -4.700449      3.679697
  C      -8.322371     -5.480521      2.713920
  C      -7.792518     -5.541922      1.271344
  C      -7.070658     -4.243105      0.863149
  C      -7.636075     -3.067342      1.656178
  C      -7.340444     -3.237735      3.151512
  C      -1.885244     -0.743403      6.746083
  N      -2.384613     -2.113175      6.708161
  C      -2.170941     -2.816512      7.974769
  C      -2.238518     -4.339667      7.882484
  C      -3.481282     -4.998293      7.213868
  C      -3.658348     -6.437409      7.773655
  C      -3.842736     -6.501021      9.303946
  C      -4.628167     -5.297310      9.855265
  C      -5.570106     -4.768438      8.777989
  C      -4.806821     -4.262904      7.537233
  H       2.222208     -2.103499      1.645505
  H       1.803779     -0.859803      0.423732
  H       0.808930     -2.319325      0.579060
  H       1.004191     -0.058324      2.451654
  H       0.914061     -2.197283      3.696167
  H      -0.386312     -1.015453      3.941920
  H      -0.484545     -3.525024      2.169557
  H      -1.148919     -3.337471      3.785054
  H      -1.735016     -2.750842      0.168683
  H      -1.507247     -1.121548      0.783391
  H      -3.381695     -1.241098     -0.890113
  H      -4.238816     -2.391148      0.151249
  H      -5.142800     -0.113903      0.540502
  H      -3.512132      0.507430      0.854788
  H      -4.679927      0.086600      3.010821
  H      -5.004758     -1.592207      2.505524
  H      -3.028668     -1.460881      4.074448
  H      -2.225023     -0.382546      2.930049
  H     -10.431269     -6.639815      6.660230
  H     -10.490702     -6.205585      4.930948
  H     -10.575820     -7.911885      5.404851
  H      -8.338913     -7.883225      6.030924
  H      -8.266240     -5.598971      7.005897
  H      -6.863940     -6.169408      6.075977
  H      -7.535661     -3.840701      5.653840
  H      -9.086650     -4.344457      5.005577
  H      -8.545907     -6.481668      3.105297
  H      -9.285487     -4.941892      2.720349
  H      -8.643150     -5.726443      0.594782
  H      -7.114289     -6.400040      1.146919
  H      -7.164827     -4.070968     -0.220380
  H      -5.995796     -4.328484      1.088339
  H      -8.723927     -2.998997      1.477925
  H      -7.207883     -2.114517      1.304706
  H      -6.306393     -2.914520      3.347893
  H      -8.013585     -2.594638      3.741452
  H      -2.469932     -0.161169      7.475358
  H      -2.008004     -0.270143      5.762255
  H      -0.817991     -0.671464      7.041493
  H      -1.940614     -2.641651      5.952301
  H      -2.918672     -2.444968      8.698294
  H      -1.179141     -2.554756      8.404344
  H      -1.346350     -4.700145      7.342879
  H      -2.116379     -4.708029      8.912910
  H      -2.814111     -7.083122      7.496411
  H      -4.543495     -6.860451      7.269722
  H      -4.376013     -7.433342      9.549529
  H      -2.863661     -6.574865      9.803637
  H      -5.184965     -5.584453     10.760346
  H      -3.940679     -4.490806     10.159281
  H      -6.201623     -3.957495      9.172932
  H      -6.260831     -5.576841      8.487210
  H      -4.622402     -3.185902      7.638426
  H      -5.448165     -4.397874      6.653591
  N      -4.932568     -2.418902      5.145401
  H      -5.797781     -2.559032      5.673269
  H      -5.100873     -1.612570      4.538701
  H      -4.185716     -2.163535      5.823056
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.489820037255
  N      -3.241895     -3.608575      2.433382
  C      -2.990577     -4.699254      1.481229
  C      -2.528179     -5.953410      2.203489
  N      -3.489325     -6.272770      3.284204
  C      -4.663357     -7.022948      2.767501
  C      -5.866563     -6.692520      3.629562
  N      -5.990697     -5.226947      3.733684
  Mo     -4.226341     -4.331987      4.092632
  N      -3.281031     -5.022235      5.746407
  C      -2.209636     -5.935909      5.317944
  C      -2.809121     -6.986975      4.395773
  H      -1.701067     -6.447277      6.153998
  H      -1.409982     -5.391512      4.781038
  H      -3.563053     -7.561021      4.952225
  H      -2.057005     -7.692865      3.993887
  H      -6.753002     -7.177283      3.194299
  H      -5.740007     -7.167500      4.624611
  H      -4.854388     -6.673070      1.742973
  H      -4.451238     -8.108695      2.732959
  H      -2.218051     -4.446403      0.739007
  H      -3.900492     -4.927625      0.890903
  H      -1.555423     -5.752347      2.673239
  H      -2.414516     -6.817369      1.518747
  C       1.362778     -1.561815      1.089753
  N       0.487767     -0.854068      2.017444
  C       0.053507     -1.672601      3.150898
  C      -0.954999     -2.780559      2.820587
  C      -2.358330     -2.424569      2.248675
  C      -2.239524     -1.983272      0.765547
  C      -3.578015     -1.558444      0.160397
  C      -4.182301     -0.395487      0.951917
  C      -4.290997     -0.763780      2.432387
  C      -2.942557     -1.214762      2.997554
  C     -10.093761     -6.964671      5.613094
  N      -8.645563     -7.076090      5.485643
  C      -7.923914     -5.900953      5.979855
  C      -8.031809     -4.658118      5.095776
  C      -7.394505     -4.691852      3.681311
  C      -8.307236     -5.466594      2.701174
  C      -7.758274     -5.515664      1.264488
  C      -7.018147     -4.219874      0.882000
  C      -7.599318     -3.045573      1.665305
  C      -7.339160     -3.225157      3.166769
  C      -1.836689     -0.766472      6.756658
  N      -2.370396     -2.122987      6.729201
  C      -2.177737     -2.823230      8.001340
  C      -2.254037     -4.346053      7.908809
  C      -3.491905     -4.999200      7.228129
  C      -3.675771     -6.439573      7.782542
  C      -3.863520     -6.505405      9.311219
  C      -4.653191     -5.303097      9.859756
  C      -5.589720     -4.774460      8.777509
  C      -4.820256     -4.264821      7.543234
  H       2.210252     -2.080990      1.587893
  H       1.772143     -0.853163      0.356812
  H       0.791093     -2.319551      0.534170
  H       0.979599     -0.037570      2.382202
  H       0.919636     -2.169484      3.647409
  H      -0.382649     -0.991240      3.896980
  H      -0.484177     -3.513674      2.142683
  H      -1.134081     -3.327249      3.761595
  H      -1.772630     -2.769635      0.153579
  H      -1.537952     -1.134203      0.749963
  H      -3.437428     -1.271281     -0.894184
  H      -4.280393     -2.409216      0.172677
  H      -5.172821     -0.126059      0.551415
  H      -3.536777      0.494205      0.839996
  H      -4.679848      0.089483      3.014256
  H      -5.011035     -1.591385      2.522645
  H      -3.014734     -1.455529      4.067297
  H      -2.226660     -0.381397      2.908308
  H     -10.431725     -6.666809      6.629934
  H     -10.478126     -6.216048      4.904715
  H     -10.560369     -7.927249      5.361285
  H      -8.327284     -7.892326      6.009587
  H      -8.272517     -5.614664      6.998712
  H      -6.861475     -6.170296      6.073401
  H      -7.541929     -3.844343      5.658264
  H      -9.089362     -4.352687      5.002390
  H      -8.531323     -6.471597      3.082463
  H      -9.272175     -4.931086      2.701383
  H      -8.600594     -5.683500      0.573355
  H      -7.085957     -6.378343      1.139258
  H      -7.080221     -4.043470     -0.203184
  H      -5.951371     -4.309921      1.140399
  H      -8.682412     -2.972441      1.461820
  H      -7.158538     -2.093349      1.328505
  H      -6.314609     -2.893395      3.392341
  H      -8.033853     -2.594558      3.745092
  H      -2.404983     -0.166781      7.484590
  H      -1.952059     -0.296748      5.770299
  H      -0.766744     -0.719634      7.047200
  H      -1.946799     -2.672826      5.975404
  H      -2.931582     -2.445119      8.715415
  H      -1.188667     -2.568993      8.441056
  H      -1.358775     -4.707820      7.375204
  H      -2.140116     -4.713734      8.940372
  H      -2.834520     -7.088980      7.504698
  H      -4.563008     -6.856124      7.275995
  H      -4.396406     -7.439137      9.553234
  H      -2.886437     -6.578201      9.814186
  H      -5.216710     -5.592273     10.759986
  H      -3.967978     -4.497220     10.171368
  H      -6.227249     -3.966894      9.169491
  H      -6.275569     -5.585603      8.481618
  H      -4.637658     -3.188055      7.650602
  H      -5.456545     -4.397278      6.655471
  N      -4.923008     -2.413729      5.159226
  H      -5.799029     -2.544235      5.672089
  H      -5.069525     -1.600259      4.556799
  H      -4.183751     -2.173658      5.850914
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.489884435859
  N      -3.236229     -3.613074      2.436655
  C      -2.978890     -4.704615      1.486570
  C      -2.521475     -5.957276      2.213559
  N      -3.487604     -6.274019      3.290473
  C      -4.661407     -7.021732      2.769080
  C      -5.865925     -6.687611      3.627844
  N      -5.988181     -5.221765      3.732537
  Mo     -4.222916     -4.331407      4.096651
  N      -3.283472     -5.025013      5.754414
  C      -2.213412     -5.941315      5.327794
  C      -2.812996     -6.990217      4.403711
  H      -1.708659     -6.454455      6.164916
  H      -1.410485     -5.398717      4.793768
  H      -3.570427     -7.562264      4.957464
  H      -2.061560     -7.698087      4.004135
  H      -6.751779     -7.170526      3.189513
  H      -5.742046     -7.163253      4.622501
  H      -4.847316     -6.673538      1.743136
  H      -4.452730     -8.108189      2.737739
  H      -2.200682     -4.453032      0.750057
  H      -3.884306     -4.932511      0.889337
  H      -1.550746     -5.756074      2.687703
  H      -2.405132     -6.822356      1.530748
  C       1.358536     -1.558382      1.074845
  N       0.484752     -0.846459      2.000429
  C       0.052846     -1.659585      3.139699
  C      -0.952899     -2.771423      2.815395
  C      -2.360276     -2.424052      2.244661
  C      -2.247377     -1.987732      0.759924
  C      -3.589415     -1.571767      0.157278
  C      -4.195288     -0.407482      0.945477
  C      -4.300027     -0.771791      2.427339
  C      -2.948669     -1.214724      2.991366
  C     -10.088530     -6.985170      5.583888
  N      -8.639055     -7.091360      5.466120
  C      -7.924651     -5.917252      5.973337
  C      -8.033019     -4.668949      5.097612
  C      -7.394412     -4.690330      3.683364
  C      -8.304069     -5.460961      2.696957
  C      -7.755688     -5.495038      1.259318
  C      -7.014880     -4.196327      0.890228
  C      -7.602091     -3.028799      1.679124
  C      -7.348940     -3.219691      3.181226
  C      -1.804875     -0.778360      6.754337
  N      -2.354455     -2.128449      6.730693
  C      -2.172974     -2.827353      8.005824
  C      -2.256092     -4.350627      7.916044
  C      -3.496932     -4.999123      7.235340
  C      -3.687780     -6.437643      7.792990
  C      -3.875610     -6.499097      9.321794
  C      -4.661861     -5.292915      9.867346
  C      -5.594486     -4.762752      8.782926
  C      -4.821593     -4.257703      7.549053
  H       2.206392     -2.075684      1.574237
  H       1.767103     -0.852725      0.338601
  H       0.785836     -2.318016      0.522902
  H       0.977398     -0.028175      2.360151
  H       0.920828     -2.151287      3.637818
  H      -0.383005     -0.974660      3.882584
  H      -0.479735     -3.506229      2.140566
  H      -1.128957     -3.317642      3.757868
  H      -1.777818     -2.773879      0.150188
  H      -1.550662     -1.134738      0.738846
  H      -3.453802     -1.289721     -0.899363
  H      -4.289142     -2.424309      0.176730
  H      -5.187580     -0.142734      0.546188
  H      -3.553091      0.484038      0.829822
  H      -4.693563      0.080525      3.007397
  H      -5.014977     -1.603702      2.520145
  H      -3.016801     -1.454510      4.061570
  H      -2.237126     -0.378239      2.898439
  H     -10.434768     -6.695745      6.600407
  H     -10.469873     -6.232356      4.878380
  H     -10.550591     -7.947156      5.321708
  H      -8.321871     -7.909756      5.987399
  H      -8.280085     -5.639501      6.992146
  H      -6.861796     -6.183176      6.071292
  H      -7.545526     -3.857886      5.666052
  H      -9.091221     -4.365619      5.004860
  H      -8.522920     -6.470448      3.069435
  H      -9.272075     -4.931000      2.701943
  H      -8.599206     -5.652833      0.567191
  H      -7.085030     -6.357472      1.123468
  H      -7.069381     -4.013388     -0.194266
  H      -5.950304     -4.285155      1.156703
  H      -8.684265     -2.955290      1.471301
  H      -7.160338     -2.073918      1.351901
  H      -6.330327     -2.878655      3.417654
  H      -8.054901     -2.602320      3.760011
  H      -2.366376     -0.170058      7.480485
  H      -1.914613     -0.310359      5.766308
  H      -0.734415     -0.742933      7.044458
  H      -1.940052     -2.686301      5.978084
  H      -2.928828     -2.443812      8.714971
  H      -1.185115     -2.577787      8.450507
  H      -1.362473     -4.716036      7.382628
  H      -2.144625     -4.716962      8.948408
  H      -2.848231     -7.090056      7.517195
  H      -4.576213     -6.851546      7.286709
  H      -4.411175     -7.430702      9.566304
  H      -2.898448     -6.572456      9.824283
  H      -5.227651     -5.577626     10.767537
  H      -3.972471     -4.490032     10.177577
  H      -6.231264     -3.953463      9.172344
  H      -6.281374     -5.572890      8.486479
  H      -4.633565     -3.181872      7.656833
  H      -5.458325     -4.388102      6.661302
  N      -4.907446     -2.408408      5.165640
  H      -5.775278     -2.536322      5.693158
  H      -5.064623     -1.598031      4.561787
  H      -4.158017     -2.161565      5.843782
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.489914515425
  N      -3.230186     -3.612317      2.440414
  C      -2.962200     -4.703915      1.493390
  C      -2.507038     -5.952823      2.226283
  N      -3.477986     -6.267488      3.298767
  C      -4.649787     -7.015593      2.771851
  C      -5.856437     -6.683400      3.628003
  N      -5.980034     -5.217979      3.735568
  Mo     -4.217599     -4.325130      4.101927
  N      -3.282417     -5.019393      5.763812
  C      -2.211140     -5.934818      5.340358
  C      -2.807666     -6.983578      4.414538
  H      -1.709059     -6.447224      6.179342
  H      -1.406812     -5.391594      4.808721
  H      -3.567171     -7.555630      4.965678
  H      -2.054947     -7.691338      4.017277
  H      -6.740816     -7.166797      3.187936
  H      -5.733369     -7.160581      4.621466
  H      -4.832125     -6.667434      1.745321
  H      -4.441281     -8.102089      2.741156
  H      -2.178201     -4.450177      0.764080
  H      -3.861579     -4.934344      0.888187
  H      -1.538456     -5.749613      2.704242
  H      -2.386833     -6.819928      1.546786
  C       1.347305     -1.558179      1.033970
  N       0.483719     -0.843499      1.966887
  C       0.063125     -1.654764      3.112834
  C      -0.945264     -2.767519      2.799229
  C      -2.359111     -2.420408      2.241445
  C      -2.260574     -1.982274      0.756245
  C      -3.610372     -1.574051      0.167473
  C      -4.212113     -0.411024      0.960084
  C      -4.300901     -0.773626      2.443294
  C      -2.942720     -1.212489      2.994203
  C     -10.087809     -6.984100      5.573046
  N      -8.637814     -7.091933      5.460687
  C      -7.924053     -5.919847      5.974479
  C      -8.027724     -4.670046      5.100893
  C      -7.387985     -4.690307      3.686844
  C      -8.297370     -5.459609      2.698671
  C      -7.748444     -5.491335      1.261276
  C      -7.004605     -4.193408      0.895792
  C      -7.591576     -3.025562      1.684767
  C      -7.345415     -3.219739      3.188133
  C      -1.785584     -0.798933      6.740312
  N      -2.341438     -2.146208      6.726801
  C      -2.187442     -2.829591      8.013765
  C      -2.271247     -4.352886      7.936448
  C      -3.506435     -4.999943      7.242424
  C      -3.699131     -6.439924      7.794172
  C      -3.895503     -6.505947      9.322059
  C      -4.686877     -5.301665      9.866760
  C      -5.612790     -4.769429      8.778719
  C      -4.832629     -4.259357      7.551132
  H       2.200282     -2.075282      1.524796
  H       1.748455     -0.854109      0.292071
  H       0.768227     -2.318001      0.488935
  H       0.981426     -0.024293      2.317884
  H       0.936483     -2.143555      3.603687
  H      -0.366491     -0.969245      3.858958
  H      -0.478002     -3.503215      2.121360
  H      -1.113790     -3.311631      3.745239
  H      -1.792671     -2.765526      0.142035
  H      -1.567654     -1.126147      0.727947
  H      -3.489246     -1.293846     -0.891378
  H      -4.304238     -2.430366      0.198257
  H      -5.209335     -0.149600      0.570967
  H      -3.573723      0.482155      0.836546
  H      -4.692289      0.077963      3.025826
  H      -5.012135     -1.608947      2.543526
  H      -2.998099     -1.453187      4.064576
  H      -2.234397     -0.374402      2.893307
  H     -10.437997     -6.697123      6.588905
  H     -10.465741     -6.229054      4.868130
  H     -10.550049     -7.944826      5.306563
  H      -8.324719     -7.912329      5.981383
  H      -8.283928     -5.644094      6.992297
  H      -6.862009     -6.187088      6.077447
  H      -7.538763     -3.859962      5.671269
  H      -9.085197     -4.364651      5.007459
  H      -8.516666     -6.469797      3.069013
  H      -9.265691     -4.930208      2.703220
  H      -8.592913     -5.643571      0.568903
  H      -7.080930     -6.355929      1.122770
  H      -7.055081     -4.009489     -0.188715
  H      -5.940784     -4.283128      1.165621
  H      -8.672774     -2.948633      1.473495
  H      -7.145813     -2.071495      1.361217
  H      -6.330912     -2.872934      3.433093
  H      -8.058746     -2.608301      3.764035
  H      -2.354593     -0.177581      7.449704
  H      -1.877518     -0.343662      5.744272
  H      -0.719364     -0.764522      7.045933
  H      -1.919395     -2.716085      5.988732
  H      -2.956189     -2.436547      8.703700
  H      -1.208519     -2.576354      8.475596
  H      -1.371499     -4.724062      7.418717
  H      -2.178863     -4.712948      8.972879
  H      -2.856251     -7.090157      7.522984
  H      -4.583406     -6.852300      7.280128
  H      -4.431702     -7.438977      9.560282
  H      -2.921480     -6.579140      9.829883
  H      -5.258021     -5.589848     10.762524
  H      -4.000152     -4.499208     10.183370
  H      -6.252542     -3.961932      9.167072
  H      -6.296818     -5.578509      8.474242
  H      -4.644049     -3.184302      7.664359
  H      -5.464943     -4.386934      6.659456
  N      -4.897117     -2.400073      5.170728
  H      -5.768781     -2.519410      5.693718
  H      -5.044252     -1.589474      4.564571
  H      -4.148667     -2.156368      5.851854
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.489954254547
  N      -3.230073     -3.614132      2.444867
  C      -2.960767     -4.704476      1.495932
  C      -2.506857     -5.954626      2.227149
  N      -3.479043     -6.270276      3.298317
  C      -4.651440     -7.015134      2.767850
  C      -5.859096     -6.682925      3.622059
  N      -5.979577     -5.217437      3.733576
  Mo     -4.215918     -4.329143      4.106190
  N      -3.283973     -5.030123      5.768215
  C      -2.213384     -5.944875      5.342885
  C      -2.810656     -6.990004      4.413126
  H      -1.713127     -6.460809      6.180619
  H      -1.407655     -5.400804      4.813887
  H      -3.571336     -7.562628      4.962202
  H      -2.058462     -7.697562      4.014427
  H      -6.743475     -7.163295      3.179109
  H      -5.739165     -7.162957      4.614595
  H      -4.830741     -6.664313      1.741716
  H      -4.444930     -8.101969      2.735169
  H      -2.175183     -4.449279      0.768976
  H      -3.859179     -4.933665      0.888484
  H      -1.538046     -5.753015      2.705424
  H      -2.387010     -6.820949      1.546507
  C       1.338598     -1.557632      1.031120
  N       0.476657     -0.836293      1.960610
  C       0.055518     -1.640923      3.110804
  C      -0.950307     -2.757533      2.802088
  C      -2.363803     -2.417886      2.240751
  C      -2.264533     -1.985429      0.753709
  C      -3.614796     -1.584604      0.161175
  C      -4.222040     -0.420459      0.947870
  C      -4.310880     -0.776188      2.432771
  C      -2.951068     -1.207061      2.986502
  C     -10.097236     -6.979867      5.566791
  N      -8.647334     -7.091202      5.455515
  C      -7.931439     -5.920699      5.969754
  C      -8.029483     -4.670280      5.096316
  C      -7.387288     -4.689933      3.683287
  C      -8.296093     -5.455966      2.692194
  C      -7.743202     -5.488584      1.256466
  C      -6.993280     -4.193223      0.894529
  C      -7.578664     -3.023122      1.682029
  C      -7.341507     -3.218942      3.187000
  C      -1.776304     -0.794628      6.761183
  N      -2.336509     -2.140289      6.739778
  C      -2.177952     -2.834049      8.020201
  C      -2.262025     -4.357277      7.933997
  C      -3.502714     -5.005149      7.247017
  C      -3.695711     -6.443496      7.803551
  C      -3.892559     -6.505564      9.331995
  C      -4.684206     -5.300079      9.874442
  C      -5.608639     -4.768369      8.784712
  C      -4.826323     -4.260462      7.557262
  H       2.190503     -2.074425      1.524224
  H       1.741414     -0.857953      0.285914
  H       0.757761     -2.318464      0.489472
  H       0.976606     -0.016239      2.306503
  H       0.929391     -2.124157      3.606427
  H      -0.377151     -0.951688      3.851740
  H      -0.480153     -3.496695      2.130261
  H      -1.121141     -3.294634      3.751502
  H      -1.792397     -2.769095      0.143260
  H      -1.574596     -1.126854      0.722708
  H      -3.494126     -1.308848     -0.898894
  H      -4.304624     -2.443914      0.195568
  H      -5.219832     -0.164263      0.556667
  H      -3.586539      0.474280      0.820933
  H      -4.706295      0.076827      3.010432
  H      -5.018913     -1.613829      2.537139
  H      -3.004607     -1.440574      4.058412
  H      -2.245573     -0.367254      2.879311
  H     -10.447315     -6.690776      6.582075
  H     -10.473272     -6.225042      4.860623
  H     -10.561383     -7.939988      5.301435
  H      -8.337350     -7.912099      5.977313
  H      -8.293137     -5.643714      6.986752
  H      -6.870401     -6.191042      6.075850
  H      -7.539173     -3.862520      5.667761
  H      -9.085768     -4.361252      5.001281
  H      -8.520063     -6.465545      3.061039
  H      -9.262587     -4.923300      2.693716
  H      -8.586992     -5.635437      0.562001
  H      -7.079643     -6.356351      1.118441
  H      -7.038864     -4.008685     -0.190055
  H      -5.930434     -4.286877      1.167773
  H      -8.658501     -2.940957      1.465947
  H      -7.127075     -2.070814      1.361502
  H      -6.329549     -2.869962      3.440224
  H      -8.060198     -2.609777      3.758508
  H      -2.338915     -0.174993      7.477135
  H      -1.870290     -0.331803      5.768829
  H      -0.708689     -0.765892      7.062668
  H      -1.918469     -2.703554      5.995443
  H      -2.943300     -2.445372      8.716023
  H      -1.197339     -2.584094      8.480421
  H      -1.366381     -4.724351      7.406252
  H      -2.162005     -4.723426      8.967355
  H      -2.852261     -7.094116      7.535260
  H      -4.579126     -6.858040      7.290380
  H      -4.427832     -7.438294      9.572860
  H      -2.918296     -6.576791      9.839844
  H      -5.255644     -5.586617     10.770529
  H      -3.996964     -4.497756     10.189876
  H      -6.248134     -3.959598      9.170949
  H      -6.293390     -5.577024      8.480505
  H      -4.633577     -3.186140      7.670702
  H      -5.459516     -4.385205      6.665863
  N      -4.889978     -2.403646      5.178283
  H      -5.762571     -2.518495      5.700634
  H      -5.032343     -1.591883      4.572458
  H      -4.140736     -2.164432      5.860559
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.489971750136
  N      -3.230505     -3.612020      2.444354
  C      -2.960150     -4.702169      1.494995
  C      -2.506426     -5.952907      2.225652
  N      -3.478833     -6.269510      3.296566
  C      -4.651018     -7.014311      2.765823
  C      -5.859098     -6.681880      3.619114
  N      -5.979336     -5.216153      3.730652
  Mo     -4.215492     -4.329089      4.105154
  N      -3.286213     -5.031915      5.767889
  C      -2.214907     -5.945721      5.343219
  C      -2.810977     -6.990000      4.411330
  H      -1.716112     -6.462659      6.181391
  H      -1.408317     -5.401170      4.816067
  H      -3.571872     -7.563237      4.959303
  H      -2.058280     -7.697059      4.012536
  H      -6.743554     -7.161898      3.175542
  H      -5.740026     -7.162185      4.612061
  H      -4.829378     -6.663349      1.739550
  H      -4.444266     -8.101077      2.733272
  H      -2.174065     -4.446213      0.768760
  H      -3.858313     -4.931445      0.887083
  H      -1.537893     -5.751234      2.704269
  H      -2.385966     -6.818930      1.544599
  C       1.343944     -1.565154      1.037296
  N       0.480930     -0.840318      1.963343
  C       0.054577     -1.642169      3.112737
  C      -0.952733     -2.756721      2.803642
  C      -2.364259     -2.415762      2.240663
  C      -2.265452     -1.982880      0.753614
  C      -3.616331     -1.582437      0.161924
  C      -4.224436     -0.419231      0.949654
  C      -4.311135     -0.774376      2.434919
  C      -2.950381     -1.204761      2.986786
  C     -10.086508     -6.986746      5.574885
  N      -8.636903     -7.095040      5.457302
  C      -7.921343     -5.923403      5.968926
  C      -8.025357     -4.672264      5.097140
  C      -7.387069     -4.689430      3.682513
  C      -8.296388     -5.456489      2.693052
  C      -7.745986     -5.488687      1.256168
  C      -6.999677     -4.191947      0.891903
  C      -7.584186     -3.022789      1.681280
  C      -7.344104     -3.217963      3.185995
  C      -1.775512     -0.796720      6.759493
  N      -2.336069     -2.142224      6.738995
  C      -2.176450     -2.835755      8.019143
  C      -2.264243     -4.358478      7.933588
  C      -3.505428     -5.004546      7.246027
  C      -3.701445     -6.442565      7.802653
  C      -3.901440     -6.504244      9.330703
  C      -4.686756     -5.294339      9.871768
  C      -5.611173     -4.761299      8.782188
  C      -4.828446     -4.257415      7.553328
  H       2.192332     -2.084406      1.533859
  H       1.751946     -0.867191      0.293287
  H       0.762886     -2.324439      0.493826
  H       0.982526     -0.022022      2.310600
  H       0.925803     -2.126719      3.611894
  H      -0.379110     -0.950687      3.851021
  H      -0.483606     -3.498435      2.134188
  H      -1.127187     -3.290069      3.753984
  H      -1.793143     -2.765865      0.142076
  H      -1.575826     -1.124155      0.722979
  H      -3.496556     -1.305656     -0.897973
  H      -4.305268     -2.442901      0.195799
  H      -5.222901     -0.164182      0.559549
  H      -3.590090      0.476285      0.822069
  H      -4.705769      0.079039      3.012516
  H      -5.018698     -1.611582      2.540989
  H      -3.001393     -1.436096      4.059569
  H      -2.244948     -0.365117      2.876778
  H     -10.432525     -6.697668      6.591547
  H     -10.467338     -6.233248      4.869823
  H     -10.549665     -7.948110      5.312280
  H      -8.322994     -7.915383      5.977617
  H      -8.279354     -5.647958      6.987645
  H      -6.859359     -6.191924      6.070259
  H      -7.534886     -3.864164      5.667652
  H      -9.082613     -4.365453      5.005608
  H      -8.518762     -6.466292      3.062380
  H      -9.263201     -4.924428      2.696222
  H      -8.590671     -5.638103      0.563355
  H      -7.080577     -6.354827      1.117585
  H      -7.049493     -4.007101     -0.192477
  H      -5.935670     -4.283998      1.160726
  H      -8.664563     -2.941377      1.467516
  H      -7.134148     -2.070036      1.359766
  H      -6.332627     -2.866903      3.437885
  H      -8.063319     -2.609796      3.758175
  H      -2.337759     -0.176331      7.474925
  H      -1.869513     -0.334568      5.766993
  H      -0.707869     -0.768081      7.061013
  H      -1.917720     -2.705416      5.993686
  H      -2.940078     -2.445330      8.715884
  H      -1.194637     -2.587669      8.478128
  H      -1.369187     -4.728247      7.406269
  H      -2.165037     -4.724355      8.967050
  H      -2.859019     -7.094781      7.534778
  H      -4.585082     -6.855548      7.288233
  H      -4.442952     -7.433572      9.570373
  H      -2.928522     -6.581689      9.840534
  H      -5.257105     -5.576388     10.769939
  H      -3.995501     -4.494046     10.183787
  H      -6.248059     -3.950036      9.167576
  H      -6.298659     -5.568562      8.479950
  H      -4.634566     -3.182927      7.663668
  H      -5.461337     -4.383226      6.661994
  N      -4.888804     -2.404176      5.177483
  H      -5.760692     -2.515957      5.701958
  H      -5.030501     -1.593685      4.569875
  H      -4.137825     -2.165178      5.857819
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.489984324576
  N      -3.229782     -3.612587      2.446988
  C      -2.957168     -4.703989      1.499218
  C      -2.503680     -5.953505      2.232271
  N      -3.476401     -6.269031      3.303146
  C      -4.648459     -7.014891      2.773731
  C      -5.857166     -6.680905      3.626110
  N      -5.977103     -5.214678      3.735473
  Mo     -4.213375     -4.327858      4.109536
  N      -3.286162     -5.030252      5.774297
  C      -2.213583     -5.942541      5.349891
  C      -2.808618     -6.988097      4.418608
  H      -1.714534     -6.458703      6.188345
  H      -1.407647     -5.397440      4.822347
  H      -3.569088     -7.561152      4.967212
  H      -2.055481     -7.695083      4.020463
  H      -6.741963     -7.161169      3.183304
  H      -5.739151     -7.159645      4.620186
  H      -4.826351     -6.665228      1.746892
  H      -4.441055     -8.101570      2.742470
  H      -2.169501     -4.448418      0.774574
  H      -3.853866     -4.934796      0.889672
  H      -1.535717     -5.750233      2.711343
  H      -2.381909     -6.820714      1.552912
  C       1.332100     -1.565134      1.010819
  N       0.475108     -0.838461      1.941268
  C       0.056708     -1.638306      3.094768
  C      -0.951858     -2.754400      2.794544
  C      -2.366190     -2.415004      2.238153
  C      -2.275022     -1.983569      0.749848
  C      -3.628464     -1.582646      0.163953
  C      -4.232703     -0.418961      0.953885
  C      -4.312568     -0.773452      2.439565
  C      -2.949231     -1.203817      2.985782
  C     -10.088047     -6.988159      5.559424
  N      -8.637963     -7.095516      5.447074
  C      -7.924972     -5.925031      5.964831
  C      -8.026341     -4.671715      5.095971
  C      -7.384514     -4.687060      3.683244
  C      -8.290787     -5.452304      2.690015
  C      -7.733543     -5.484667      1.255583
  C      -6.983238     -4.188938      0.895884
  C      -7.569476     -3.019240      1.682515
  C      -7.339779     -3.214981      3.188701
  C      -1.772327     -0.803874      6.762667
  N      -2.335831     -2.148197      6.745830
  C      -2.178522     -2.838837      8.027429
  C      -2.269138     -4.361186      7.944988
  C      -3.508048     -5.005150      7.252489
  C      -3.704894     -6.444174      7.805807
  C      -3.908381     -6.508896      9.333298
  C      -4.692782     -5.299429      9.875554
  C      -5.615780     -4.763583      8.785963
  C      -4.831437     -4.258141      7.558832
  H       2.183480     -2.083606      1.503055
  H       1.735726     -0.868619      0.263085
  H       0.747719     -2.325414      0.472405
  H       0.979458     -0.019626      2.283491
  H       0.931201     -2.121335      3.589860
  H      -0.373672     -0.945919      3.834165
  H      -0.486507     -3.497895      2.124618
  H      -1.121913     -3.283585      3.747905
  H      -1.806532     -2.767220      0.136059
  H      -1.584729     -1.125588      0.715709
  H      -3.513549     -1.306351     -0.896571
  H      -4.317066     -2.443560      0.201370
  H      -5.232856     -0.163694      0.568415
  H      -3.598366      0.476113      0.823059
  H      -4.703809      0.080659      3.018497
  H      -5.020214     -1.609691      2.549497
  H      -2.995634     -1.432809      4.059513
  H      -2.244218     -0.364326      2.871359
  H     -10.437884     -6.701971      6.575596
  H     -10.466590     -6.232968      4.854894
  H     -10.549657     -7.949076      5.292477
  H      -8.325881     -7.917478      5.965863
  H      -8.287380     -5.652434      6.982767
  H      -6.863300     -6.193278      6.069731
  H      -7.536129     -3.865358      5.669074
  H      -9.083195     -4.363788      5.002719
  H      -8.516659     -6.461888      3.057930
  H      -9.256368     -4.917915      2.689345
  H      -8.574782     -5.632939      0.558400
  H      -7.068570     -6.351514      1.120208
  H      -7.028155     -4.002694     -0.188529
  H      -5.920497     -4.283442      1.168815
  H      -8.648324     -2.935222      1.462050
  H      -7.115495     -2.067381      1.363855
  H      -6.331176     -2.862472      3.448873
  H      -8.064556     -2.608353      3.755722
  H      -2.333779     -0.179299      7.475062
  H      -1.863952     -0.344752      5.768641
  H      -0.705123     -0.776715      7.065855
  H      -1.917279     -2.714058      6.002266
  H      -2.942241     -2.445943      8.722832
  H      -1.196866     -2.591399      8.487255
  H      -1.372607     -4.735257      7.422973
  H      -2.175968     -4.725474      8.979617
  H      -2.861785     -7.095494      7.538128
  H      -4.587216     -6.856889      7.288680
  H      -4.451506     -7.437925      9.570179
  H      -2.936499     -6.588876      9.844991
  H      -5.263975     -5.583039     10.772665
  H      -4.001692     -4.499819     10.189935
  H      -6.251880     -3.952010      9.172025
  H      -6.303984     -5.569509      8.482256
  H      -4.637108     -3.183921      7.671075
  H      -5.463172     -4.381432      6.666399
  N      -4.881841     -2.400908      5.181091
  H      -5.753908     -2.506037      5.706874
  H      -5.019207     -1.591384      4.571490
  H      -4.128600     -2.164930      5.860053
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.489992349010
  N      -3.226894     -3.610556      2.448910
  C      -2.950356     -4.701823      1.501693
  C      -2.498273     -5.950732      2.236147
  N      -3.473746     -6.267669      3.303732
  C      -4.643953     -7.013274      2.770413
  C      -5.853462     -6.681286      3.621512
  N      -5.974948     -5.215485      3.733473
  Mo     -4.212629     -4.326595      4.110114
  N      -3.289918     -5.031261      5.777189
  C      -2.216396     -5.943124      5.354118
  C      -2.808947     -6.987730      4.420076
  H      -1.720099     -6.460945      6.193252
  H      -1.408722     -5.397732      4.829516
  H      -3.570650     -7.561419      4.966248
  H      -2.054603     -7.694147      4.023259
  H      -6.737670     -7.161389      3.177586
  H      -5.735744     -7.161512      4.614796
  H      -4.819901     -6.662043      1.743717
  H      -4.435768     -8.099742      2.737788
  H      -2.159772     -4.445701      0.780498
  H      -3.844496     -4.933069      0.888649
  H      -1.532210     -5.746099      2.718602
  H      -2.373076     -6.817717      1.557154
  C       1.330362     -1.569030      0.998791
  N       0.477332     -0.837866      1.929565
  C       0.060423     -1.633544      3.086469
  C      -0.949666     -2.750079      2.792479
  C      -2.365217     -2.411745      2.237344
  C      -2.276403     -1.981714      0.748377
  C      -3.630722     -1.581940      0.163875
  C      -4.234398     -0.417725      0.953267
  C      -4.311742     -0.770450      2.439467
  C      -2.947548     -1.200018      2.984186
  C     -10.084242     -6.993124      5.559694
  N      -8.634112     -7.100295      5.447230
  C      -7.921329     -5.929892      5.965646
  C      -8.023428     -4.676076      5.097505
  C      -7.383443     -4.689614      3.683841
  C      -8.290668     -5.453398      2.690301
  C      -7.735553     -5.482755      1.254925
  C      -6.987178     -4.185705      0.896276
  C      -7.572053     -3.018086      1.686636
  C      -7.341618     -3.216625      3.192486
  C      -1.764894     -0.809386      6.764173
  N      -2.331865     -2.152248      6.748238
  C      -2.178256     -2.842016      8.030649
  C      -2.273720     -4.363995      7.949002
  C      -3.513147     -5.005300      7.255028
  C      -3.711956     -6.443963      7.808348
  C      -3.918289     -6.508398      9.335448
  C      -4.701583     -5.297989      9.876791
  C      -5.622254     -4.760519      8.786069
  C      -4.835512     -4.256065      7.560237
  H       2.181404     -2.088509      1.490517
  H       1.734285     -0.875324      0.248636
  H       0.742877     -2.329080      0.463500
  H       0.984974     -0.019536      2.268271
  H       0.935314     -2.115644      3.581751
  H      -0.368401     -0.938419      3.824285
  H      -0.486683     -3.497292      2.125136
  H      -1.119159     -3.274396      3.748801
  H      -1.808873     -2.765583      0.134283
  H      -1.586298     -1.123651      0.712711
  H      -3.517310     -1.306751     -0.897079
  H      -4.318395     -2.443425      0.202924
  H      -5.235326     -0.163531      0.569163
  H      -3.600739      0.477522      0.820470
  H      -4.701914      0.084439      3.018003
  H      -5.019259     -1.606385      2.551529
  H      -2.992130     -1.426480      4.058545
  H      -2.243043     -0.360502      2.866967
  H     -10.433809     -6.706604      6.575859
  H     -10.462979     -6.238192      4.854994
  H     -10.545733     -7.954203      5.293143
  H      -8.321923     -7.922668      5.965323
  H      -8.284069     -5.657934      6.983622
  H      -6.859631     -6.197570      6.070672
  H      -7.532023     -3.870349      5.670480
  H      -9.080363     -4.367815      5.006126
  H      -8.515757     -6.463746      3.056489
  H      -9.256322     -4.919056      2.691989
  H      -8.577585     -5.631165      0.558754
  H      -7.069631     -6.348494      1.117328
  H      -7.035382     -3.996702     -0.187563
  H      -5.923701     -4.280308      1.165533
  H      -8.651065     -2.933255      1.467337
  H      -7.118353     -2.065635      1.369414
  H      -6.334404     -2.861829      3.454506
  H      -8.068537     -2.613335      3.760320
  H      -2.327206     -0.181643      7.473122
  H      -1.851915     -0.352385      5.768732
  H      -0.698727     -0.784372      7.071123
  H      -1.913003     -2.719936      6.006126
  H      -2.941403     -2.446234      8.725181
  H      -1.196333     -2.597426      8.491496
  H      -1.377670     -4.741615      7.428735
  H      -2.183404     -4.728210      8.983911
  H      -2.868259     -7.095186      7.542216
  H      -4.593230     -6.856816      7.289494
  H      -4.463352     -7.436536      9.571454
  H      -2.947337     -6.589921      9.848668
  H      -5.274251     -5.581115     10.773099
  H      -4.009814     -4.499295     10.192148
  H      -6.257526     -3.947950      9.171341
  H      -6.311286     -5.565258      8.481319
  H      -4.639037     -3.182334      7.673532
  H      -5.466513     -4.377100      6.667000
  N      -4.880935     -2.399982      5.181858
  H      -5.754973     -2.499861      5.705441
  H      -5.012553     -1.590521      4.571061
  H      -4.128371     -2.167310      5.862712
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.489996933960
  N      -3.224743     -3.610731      2.451857
  C      -2.946553     -4.702391      1.505467
  C      -2.495043     -5.950882      2.240819
  N      -3.471796     -6.268037      3.306949
  C      -4.641882     -7.012460      2.771501
  C      -5.851975     -6.680538      3.621596
  N      -5.973013     -5.214793      3.734551
  Mo     -4.210606     -4.327187      4.113360
  N      -3.289772     -5.032615      5.781354
  C      -2.216404     -5.944904      5.358925
  C      -2.808591     -6.988779      4.423736
  H      -1.721676     -6.463767      6.198379
  H      -1.407548     -5.399885      4.835700
  H      -3.571220     -7.562218      4.968922
  H      -2.054144     -7.695467      4.027639
  H      -6.736050     -7.159659      3.176363
  H      -5.735488     -7.161468      4.614516
  H      -4.816740     -6.660162      1.744965
  H      -4.434176     -8.098989      2.738050
  H      -2.154577     -4.446586      0.785712
  H      -3.839501     -4.934150      0.890882
  H      -1.529805     -5.745671      2.724789
  H      -2.368389     -6.817758      1.561961
  C       1.327826     -1.569058      0.986766
  N       0.476347     -0.834606      1.916362
  C       0.061163     -1.626111      3.076717
  C      -0.949076     -2.744213      2.788933
  C      -2.366637     -2.409785      2.236502
  C      -2.282960     -1.981607      0.746803
  C      -3.639728     -1.585449      0.165689
  C      -4.243611     -0.421363      0.955027
  C      -4.316324     -0.772526      2.441831
  C      -2.949815     -1.198618      2.983261
  C     -10.085483     -6.991644      5.554384
  N      -8.635200     -7.099492      5.444681
  C      -7.922881     -5.929487      5.964810
  C      -8.023002     -4.675446      5.096622
  C      -7.381154     -4.688366      3.683736
  C      -8.287048     -5.450953      2.687876
  C      -7.729349     -5.479134      1.253541
  C      -6.979055     -4.182385      0.897708
  C      -7.564443     -3.014851      1.687875
  C      -7.338463     -3.215053      3.194266
  C      -1.757598     -0.814472      6.762560
  N      -2.327055     -2.156302      6.748342
  C      -2.178326     -2.843712      8.032878
  C      -2.275422     -4.365876      7.953626
  C      -3.514392     -5.006898      7.258720
  C      -3.713868     -6.445655      7.811774
  C      -3.923308     -6.510611      9.338398
  C      -4.708748     -5.301006      9.878684
  C      -5.626505     -4.762799      8.785965
  C      -4.836902     -4.257264      7.562482
  H       2.179282     -2.087293      1.479078
  H       1.730967     -0.877906      0.233862
  H       0.739179     -2.330609      0.454895
  H       0.984638     -0.015398      2.251892
  H       0.936800     -2.106455      3.572358
  H      -0.366345     -0.928216      3.812713
  H      -0.487388     -3.493837      2.123349
  H      -1.115993     -3.265032      3.747433
  H      -1.816235     -2.765595      0.132495
  H      -1.594634     -1.122233      0.707777
  H      -3.529481     -1.311510     -0.895941
  H      -4.325625     -2.448028      0.207524
  H      -5.246092     -0.169778      0.573202
  H      -3.612181      0.475016      0.819561
  H      -4.706630      0.082140      3.020616
  H      -5.022047     -1.609821      2.556586
  H      -2.990911     -1.423822      4.057870
  H      -2.247641     -0.357537      2.863279
  H     -10.436842     -6.705095      6.569928
  H     -10.462428     -6.236346      4.849151
  H     -10.546997     -7.952409      5.286783
  H      -8.324208     -7.922180      5.962994
  H      -8.287532     -5.657610      6.982146
  H      -6.861418     -6.197356      6.071754
  H      -7.531712     -3.870165      5.670367
  H      -9.079625     -4.366651      5.004040
  H      -8.512678     -6.461690      3.052584
  H      -9.252627     -4.916474      2.688494
  H      -8.570039     -5.626595      0.555567
  H      -7.063560     -6.345156      1.116555
  H      -7.024978     -3.992127     -0.186017
  H      -5.916248     -4.278395      1.169049
  H      -8.642745     -2.928478      1.465741
  H      -7.108747     -2.062695      1.372670
  H      -6.332365     -2.859924      3.460375
  H      -8.067698     -2.613120      3.760369
  H      -2.321748     -0.183911      7.467591
  H      -1.840106     -0.360419      5.765334
  H      -0.692574     -0.790645      7.073386
  H      -1.907603     -2.726728      6.008924
  H      -2.942997     -2.445592      8.724402
  H      -1.197344     -2.599586      8.495800
  H      -1.378895     -4.745137      7.435422
  H      -2.186751     -4.728588      8.989169
  H      -2.869274     -7.096283      7.546949
  H      -4.593845     -6.858843      7.291120
  H      -4.468491     -7.439135      9.572702
  H      -2.953490     -6.591921      9.853722
  H      -5.284172     -5.585338     10.772877
  H      -4.018400     -4.502367     10.197120
  H      -6.262898     -3.950708      9.170385
  H      -6.314587     -5.567478      8.478859
  H      -4.639875     -3.183808      7.677923
  H      -5.466272     -4.376486      6.667839
  N      -4.877170     -2.400411      5.186156
  H      -5.750266     -2.498004      5.711681
  H      -5.008892     -1.591362      4.574786
  H      -4.122803     -2.168053      5.865236
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661758-n9SN/orca E -5824.490000462743
  N      -3.221360     -3.610167      2.454149
  C      -2.942465     -4.702371      1.508699
  C      -2.492309     -5.950827      2.245016
  N      -3.470320     -6.267610      3.309958
  C      -4.640503     -7.011315      2.773443
  C      -5.850942     -6.679122      3.623456
  N      -5.971512     -5.213403      3.735505
  Mo     -4.208929     -4.326295      4.115204
  N      -3.290467     -5.031968      5.784459
  C      -2.216905     -5.944595      5.363037
  C      -2.808540     -6.988337      4.427541
  H      -1.722984     -6.463689      6.202777
  H      -1.407489     -5.399783      4.840474
  H      -3.571995     -7.561330      4.972127
  H      -2.053919     -7.695418      4.032507
  H      -6.735236     -7.157937      3.178329
  H      -5.734910     -7.159420      4.616558
  H      -4.815286     -6.658419      1.747133
  H      -4.433042     -8.097888      2.739383
  H      -2.149019     -4.447509      0.790202
  H      -3.834465     -4.933901      0.892668
  H      -1.527634     -5.745604      2.730206
  H      -2.364849     -6.817687      1.566269
  C       1.325334     -1.573473      0.970676
  N       0.477816     -0.833702      1.899540
  C       0.065573     -1.619508      3.065162
  C      -0.945893     -2.739130      2.785648
  C      -2.365594     -2.407640      2.236376
  C      -2.286002     -1.980742      0.746160
  C      -3.644252     -1.585793      0.167825
  C      -4.247132     -0.421517      0.957618
  C      -4.317003     -0.772210      2.444641
  C      -2.949251     -1.197172      2.983814
  C     -10.084336     -6.994917      5.547350
  N      -8.633814     -7.101365      5.439797
  C      -7.923277     -5.931611      5.962934
  C      -8.023054     -4.676473      5.096235
  C      -7.379770     -4.687523      3.683958
  C      -8.284445     -5.450905      2.687269
  C      -7.726476     -5.477804      1.253269
  C      -6.978733     -4.179470      0.897548
  C      -7.564924     -3.013166      1.689224
  C      -7.338187     -3.214186      3.195339
  C      -1.751689     -0.817025      6.767735
  N      -2.324604     -2.157565      6.752650
  C      -2.179350     -2.845332      8.037588
  C      -2.278418     -4.367563      7.958455
  C      -3.516849     -5.007545      7.261614
  C      -3.717789     -6.446459      7.813575
  C      -3.928901     -6.512269      9.339910
  C      -4.715328     -5.303003      9.880145
  C      -5.630760     -4.763269      8.786425
  C      -4.838933     -4.256952      7.564718
  H       2.178168     -2.089945      1.462473
  H       1.726147     -0.886499      0.212738
  H       0.733843     -2.337226      0.445138
  H       0.987782     -0.013056      2.229293
  H       0.942368     -2.098013      3.560476
  H      -0.359319     -0.918005      3.799251
  H      -0.486462     -3.491480      2.121573
  H      -1.109185     -3.255818      3.747179
  H      -1.821234     -2.765588      0.131657
  H      -1.598022     -1.121212      0.704086
  H      -3.535816     -1.312338     -0.894152
  H      -4.329566     -2.448554      0.211050
  H      -5.250422     -0.170555      0.577439
  H      -3.616341      0.475046      0.820562
  H      -4.706760      0.082180      3.024205
  H      -5.022169     -1.610025      2.560822
  H      -2.989055     -1.422813      4.058324
  H      -2.248380     -0.355072      2.863441
  H     -10.437639     -6.710234      6.562755
  H     -10.460751     -6.238805      4.842724
  H     -10.544678     -7.955609      5.277513
  H      -8.322731     -7.924733      5.956940
  H      -8.289830     -5.661521      6.980059
  H      -6.861635     -6.198568      6.071013
  H      -7.532742     -3.871708      5.671483
  H      -9.079722     -4.368219      5.002959
  H      -8.508279     -6.462280      3.051293
  H      -9.250917     -4.918066      2.688040
  H      -8.566526     -5.627846      0.555097
  H      -7.058447     -6.342291      1.116790
  H      -7.026623     -3.988140     -0.185899
  H      -5.915358     -4.274522      1.167216
  H      -8.643414     -2.928077      1.467492
  H      -7.110681     -2.060198      1.374439
  H      -6.332054     -2.858872      3.461510
  H      -8.067488     -2.613089      3.762066
  H      -2.316448     -0.184518      7.470604
  H      -1.829925     -0.363779      5.769750
  H      -0.687567     -0.795928      7.081749
  H      -1.905688     -2.729157      6.014549
  H      -2.944350     -2.445590      8.727725
  H      -1.198635     -2.602801      8.501782
  H      -1.381064     -4.748343      7.442918
  H      -2.192802     -4.729798      8.994437
  H      -2.873116     -7.097354      7.549630
  H      -4.597181     -6.858916      7.291543
  H      -4.474530     -7.440994      9.572598
  H      -2.959937     -6.594228      9.856517
  H      -5.293193     -5.588667     10.772383
  H      -4.025965     -4.504798     10.201640
  H      -6.266972     -3.951088      9.170997
  H      -6.319019     -5.567055      8.477371
  H      -4.640672     -3.183872      7.682037
  H      -5.467301     -4.374205      6.669062
  N      -4.873723     -2.398734      5.188025
  H      -5.747597     -2.493236      5.712711
  H      -5.002298     -1.589376      4.576322
  H      -4.118903     -2.168951      5.867601
